LaFePO 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 4 0.13351 0.00000 0.00000 0.00000 0.13351 0.00000 0.00000 0.00000 0.06217 7.49008 0.00000 0.00000 0.00000 7.49008 0.00000 0.00000 0.00000 16.08577 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.541901E+00 0.827862E-01 0.110503E+00 0.338107E+00 0.148382E-01 3 3 3 1 0.628263E+00 0.186009E+00 -0.796391E-01 -0.329781E+00 0.129001E-01 2 2 2 2 0.178906E+00 -0.161893E+00 -0.590146E+00 -0.541397E+00 0.627750E+00 0 0 0 3 0.808526E+00 0.876486E+00 -0.581915E-01 -0.301006E+00 0.368152E-02 0 0 0 4 0.926297E+00 0.147405E+01 -0.395545E-01 -0.270612E+00 0.134988E-02 0 0 0 5 0.102156E+01 0.210988E+01 -0.301161E-01 -0.250497E+00 0.667897E-03 0 0 0 6 0.110561E+01 0.279296E+01 -0.241596E-01 -0.235008E+00 0.378230E-03 0 0 0 7 0.118229E+01 0.352343E+01 -0.200230E-01 -0.222358E+00 0.232841E-03 0 0 0 8 0.125353E+01 0.429977E+01 -0.169817E-01 -0.211683E+00 0.152043E-03 0 0 0 9 0.132047E+01 0.512011E+01 -0.146564E-01 -0.202477E+00 0.103824E-03 0 0 0 10 0.138387E+01 0.598258E+01 -0.128260E-01 -0.194413E+00 0.734604E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.583932E-01 0.912831E-01 0.978831E-01 -0.651509E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.85849 4.21000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.74477 5.87540 0.00000 LO COEFFICIENT: l,A,B,C 1 0.09172 0.00000 0.98685 LO COEFFICIENT: l,A,B,C 2 0.97234 0.29477 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 52 :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.572577E+00 -0.113598E+00 -0.146206E+00 -0.399013E+00 0.197100E-01 2 2 2 1 -0.559616E+00 0.205098E+00 0.144979E+00 0.384823E+00 0.197823E-01 1 1 1 2 0.729779E+00 0.298286E+00 -0.110784E+00 -0.381113E+00 0.123882E-01 0 0 0 3 0.958421E+00 0.111395E+01 -0.549660E-01 -0.319593E+00 0.219917E-02 0 0 0 4 0.110062E+01 0.192408E+01 -0.378992E-01 -0.288917E+00 0.858228E-03 0 0 0 5 0.121704E+01 0.279062E+01 -0.287965E-01 -0.267386E+00 0.425884E-03 0 0 0 6 0.131949E+01 0.372079E+01 -0.230298E-01 -0.250656E+00 0.240120E-03 0 0 0 7 0.141266E+01 0.471428E+01 -0.190372E-01 -0.236989E+00 0.147094E-03 0 0 0 8 0.149897E+01 0.576908E+01 -0.161132E-01 -0.225475E+00 0.956453E-04 0 0 0 9 0.157991E+01 0.688277E+01 -0.138854E-01 -0.215567E+00 0.650900E-04 0 0 0 10 0.165645E+01 0.805295E+01 -0.121368E-01 -0.206903E+00 0.459297E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.391833E+00 -0.537251E+00 0.984920E+00 0.242732E-01 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.87629 3.43175 0.00000 LO COEFFICIENT: l,A,B,C 0 1.97315 0.00000 -2.88332 LO COEFFICIENT: l,A,B,C 1 0.87884 3.39228 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 66 :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.227393E+00 0.274318E+00 0.420530E+00 0.509156E+00 0.220300E+00 1 1 1 1 0.303963E+00 -0.229607E+00 -0.391218E+00 -0.464942E+00 0.213340E+00 0 0 0 2 0.819390E+00 0.627213E+00 -0.756086E-01 -0.339963E+00 0.538453E-02 0 0 0 3 0.968231E+00 0.127784E+01 -0.481722E-01 -0.302295E+00 0.171639E-02 0 0 0 4 0.108517E+01 0.198837E+01 -0.353587E-01 -0.277778E+00 0.779764E-03 0 0 0 5 0.118725E+01 0.276779E+01 -0.276438E-01 -0.259114E+00 0.415164E-03 0 0 0 6 0.127981E+01 0.361407E+01 -0.224640E-01 -0.244020E+00 0.243621E-03 0 0 0 7 0.136539E+01 0.452371E+01 -0.187551E-01 -0.231394E+00 0.153049E-03 0 0 0 8 0.144552E+01 0.549324E+01 -0.159802E-01 -0.220593E+00 0.101222E-03 0 0 0 9 0.152117E+01 0.651955E+01 -0.138350E-01 -0.211200E+00 0.697165E-04 0 0 0 10 0.159307E+01 0.759984E+01 -0.121337E-01 -0.202924E+00 0.496279E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.228820E+00 0.616575E+00 0.860929E+00 0.238428E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96927 0.52411 0.00000 LO COEFFICIENT: l,A,B,C 0 0.51997 0.00000 0.51673 LO COEFFICIENT: l,A,B,C 1 0.94123 0.73130 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 3 = 52 :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.210655E+00 -0.322525E+00 -0.282718E+00 -0.434089E+00 0.110800E+00 4 4 4 1 -0.251212E+00 0.398976E+00 0.227347E+00 0.365968E+00 0.712680E-01 3 3 3 2 0.523997E+00 -0.298684E-02 -0.119708E+00 -0.347878E+00 0.188141E-01 2 2 2 3 0.432316E+00 0.170811E+00 -0.367733E+00 -0.567809E+00 0.286498E+00 0 0 0 4 0.834286E+00 0.111665E+01 -0.495699E-01 -0.285252E+00 0.264091E-02 0 0 0 5 0.947745E+00 0.176472E+01 -0.342637E-01 -0.256493E+00 0.100988E-02 0 0 0 6 0.103880E+01 0.243484E+01 -0.263992E-01 -0.237675E+00 0.514005E-03 0 0 0 7 0.111852E+01 0.313992E+01 -0.214032E-01 -0.223344E+00 0.298506E-03 0 0 0 8 0.119092E+01 0.388270E+01 -0.179080E-01 -0.211713E+00 0.188008E-03 0 0 0 9 0.125802E+01 0.466335E+01 -0.153174E-01 -0.201924E+00 0.125325E-03 0 0 0 10 0.132098E+01 0.548121E+01 -0.133205E-01 -0.193488E+00 0.871823E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.354645E+00 -0.732131E+00 0.737240E+00 0.223977E+00 0 5 0 1 -0.986104E-01 0.607165E+00 0.983649E+00 0.480634E-01 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.97059 0.72320 0.00000 LO COEFFICIENT: l,A,B,C 0 0.66985 0.00000 0.39789 LO COEFFICIENT: l,A,B,C 1 0.95914 1.05982 0.00000 LO COEFFICIENT: l,A,B,C 1 0.63524 0.00000 -1.61829 LO COEFFICIENT: l,A,B,C 2 0.85734 3.75281 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 4 = 66 CPTIME ATPAR = 0.1 R-MT= 2.2800000 2.0200000 2.0800000 2.3400000 FRACTIONAL VOLUME WITHIN MT= 0.0550146 0.0382585 0.0417699 0.0594731 ONE/UNIT CELL VOLUME= 0.110811477E-02 LATTICE CONSTANTS ARE: 7.49008 7.49008 16.08577 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.03275 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= 0.02177 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= 0.02177 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.01824 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.01824 K= -1 0 0 IND= 4 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 3. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 4. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 -1 IND= 8 1. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.01268 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.01268 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.01268 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.01268 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.01268 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.01268 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.01268 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.01268 K= -1 0 -2 IND= 8 1. WAVE= 1 0 2 TAUP= 1.00000 WARPING= 0.03542 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= 0.03542 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= 0.03542 4. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= 0.03542 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= -0.03542 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= -0.03542 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= -0.03542 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= -0.03542 K= 0 0 -3 IND= 2 1. WAVE= 0 0 3 TAUP= 1.00000 WARPING= -0.00629 2. WAVE= 0 0 -3 TAUP= 1.00000 WARPING= -0.00629 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.00068 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.00068 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.00068 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.00068 K= -1 -1 -1 IND= 8 Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 1679.805 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 1015 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 1.9473505 1.9628619 1.9911556 1.9911556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1031 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1031 128 allocate hpanel 1.0 MB dimensions 1031 128 allocate spanelus 1.0 MB dimensions 1031 128 allocate slen 1.0 MB dimensions 1031 128 allocate x2 1.0 MB dimensions 1031 128 allocate legendre 13.1 MB dimensions 1031 13 128 allocate al,bl (row) 0.3 MB dimensions 1031 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1031 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3653.043 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2331.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1197.719 Mflops Seclr4(Backtransform (CPU)) : 0.050 473.018 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.00000 0.08333 2 MATRIX SIZE 1031 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3165458 -3.3165458 -3.3114365 -3.3114365 -3.3016365 -3.3004895 -1.6922186 -1.6747752 -0.7686299 -0.6611036 -0.5039358 -0.5039358 -0.4793673 -0.4689056 -0.4689056 -0.3797484 -0.2206123 -0.1124734 0.2674222 0.3094179 0.3137739 0.3286593 0.3286593 0.3466971 0.3466971 0.3589070 0.4027090 0.4062834 0.4062834 0.4518787 0.4518787 0.5198408 0.5523394 0.5833948 0.5872103 0.5872103 0.6070031 0.7341267 0.7861018 0.8007259 0.8007259 0.8130598 0.8754701 0.8792996 0.8892846 0.8892846 0.8978485 0.8978485 0.8990558 0.9023677 0.9096656 0.9096656 0.9157627 0.9192372 0.9225479 0.9225479 0.9541145 0.9726159 1.0007633 1.0272221 1.0550657 1.0969625 1.1212008 1.1213107 1.1213107 1.1329706 1.1329706 1.2197653 1.2949735 1.2949735 1.3068685 1.3969403 1.4532130 1.4532130 1.4805946 1.5030356 1.5057700 1.5906054 1.6782716 1.6782716 1.7021271 1.7487901 1.7487901 1.9058522 1.9454278 1.9454278 1.9533115 1.9933467 1.9933467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1030 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1030 128 allocate hpanel 1.0 MB dimensions 1030 128 allocate spanelus 1.0 MB dimensions 1030 128 allocate slen 1.0 MB dimensions 1030 128 allocate x2 1.0 MB dimensions 1030 128 allocate legendre 13.1 MB dimensions 1030 13 128 allocate al,bl (row) 0.3 MB dimensions 1030 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1030 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4553.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2276.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 1224.344 Mflops Seclr4(Backtransform (CPU)) : 0.070 337.215 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.00000 0.16667 3 MATRIX SIZE 1030 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3165460 -3.3165460 -3.3114357 -3.3114357 -3.3016337 -3.3004922 -1.6922167 -1.6747777 -0.7685985 -0.6611038 -0.5039374 -0.5039374 -0.4801663 -0.4689035 -0.4689035 -0.3781473 -0.2219998 -0.1118197 0.2638063 0.3101354 0.3135609 0.3259887 0.3259887 0.3510608 0.3510608 0.3625166 0.4027135 0.4037756 0.4037756 0.4527537 0.4527537 0.5209026 0.5523177 0.5861218 0.5872820 0.5872820 0.6070032 0.7277289 0.7820314 0.7989616 0.7989616 0.8152955 0.8742709 0.8796418 0.8912485 0.8912485 0.8987362 0.8987362 0.8993276 0.9030482 0.9094696 0.9094696 0.9174335 0.9219455 0.9219455 0.9231015 0.9535629 0.9735064 1.0050323 1.0171220 1.0556323 1.1131484 1.1148253 1.1179674 1.1179674 1.1387796 1.1387796 1.2066737 1.2877407 1.2877407 1.2975577 1.4157379 1.4601091 1.4601091 1.4808357 1.4891132 1.5021414 1.6238583 1.6787475 1.6787475 1.7018300 1.7439130 1.7439130 1.9048914 1.9315669 1.9428729 1.9428729 1.9968128 1.9968128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2134.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 1423.284 Mflops Seclr4(Backtransform (CPU)) : 0.070 331.997 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.00000 0.25000 4 MATRIX SIZE 1022 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3165466 -3.3165466 -3.3114330 -3.3114330 -3.3016311 -3.3004943 -1.6922135 -1.6747811 -0.7685495 -0.6611037 -0.5039397 -0.5039397 -0.4812292 -0.4688992 -0.4688992 -0.3759641 -0.2239054 -0.1109418 0.2593836 0.3108609 0.3132791 0.3233340 0.3233340 0.3563888 0.3563888 0.3671674 0.4000661 0.4000661 0.4027343 0.4538788 0.4538788 0.5223908 0.5523054 0.5873854 0.5873854 0.5902709 0.6070052 0.7188685 0.7772521 0.7966512 0.7966512 0.8176510 0.8734333 0.8795682 0.8936898 0.8936898 0.9000335 0.9003042 0.9003042 0.9044323 0.9095320 0.9095320 0.9192301 0.9213731 0.9213731 0.9276440 0.9527843 0.9749576 1.0069813 1.0132441 1.0564552 1.1027378 1.1152654 1.1152654 1.1375453 1.1451374 1.1451374 1.1888928 1.2782744 1.2782744 1.2827614 1.4330979 1.4690321 1.4690321 1.4809252 1.4872341 1.5009705 1.6501606 1.6797819 1.6797819 1.7083941 1.7365545 1.7365545 1.9036055 1.9079153 1.9434406 1.9434406 1.9970464 1.9970464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4500.190 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2297.969 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1161.339 Mflops Seclr4(Backtransform (CPU)) : 0.060 390.367 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.00000 0.33333 5 MATRIX SIZE 1026 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3165465 -3.3165465 -3.3114333 -3.3114333 -3.3016315 -3.3004945 -1.6922103 -1.6747846 -0.7685025 -0.6611036 -0.5039421 -0.5039421 -0.4822610 -0.4688962 -0.4688962 -0.3737809 -0.2258247 -0.1100806 0.2553883 0.3114021 0.3129998 0.3212456 0.3212456 0.3618169 0.3618169 0.3715510 0.3957739 0.3957739 0.4027342 0.4548992 0.4548992 0.5239109 0.5522673 0.5874802 0.5874802 0.5949799 0.6070070 0.7097015 0.7728688 0.7944337 0.7944337 0.8195559 0.8730884 0.8794836 0.8956830 0.8956830 0.9003525 0.9015727 0.9015727 0.9050006 0.9097527 0.9097527 0.9198135 0.9198135 0.9208409 0.9305265 0.9519992 0.9773362 0.9979521 1.0247960 1.0571975 1.0925199 1.1133127 1.1133127 1.1511153 1.1511153 1.1626884 1.1700112 1.2635038 1.2687799 1.2687799 1.4356709 1.4775659 1.4775659 1.4810306 1.4997198 1.5100930 1.6483856 1.6814541 1.6814541 1.7280022 1.7280022 1.7355252 1.8882654 1.9024685 1.9480839 1.9480839 1.9920696 1.9920696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3953.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2223.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1103.321 Mflops Seclr4(Backtransform (CPU)) : 0.060 391.681 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.00000 0.41667 6 MATRIX SIZE 1022 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3165463 -3.3165463 -3.3114320 -3.3114320 -3.3016309 -3.3004945 -1.6922077 -1.6747871 -0.7684673 -0.6611023 -0.5039433 -0.5039433 -0.4829967 -0.4688938 -0.4688938 -0.3721792 -0.2272402 -0.1094600 0.2526768 0.3117242 0.3127999 0.3199338 0.3199338 0.3663793 0.3663793 0.3746171 0.3918725 0.3918725 0.4027349 0.4556149 0.4556149 0.5250409 0.5522480 0.5875560 0.5875560 0.5989283 0.6070097 0.7026695 0.7698915 0.7928763 0.7928763 0.8210135 0.8730347 0.8794184 0.8971891 0.8971891 0.9006784 0.9026963 0.9026963 0.9055185 0.9108186 0.9108186 0.9181123 0.9181123 0.9228930 0.9314286 0.9514221 0.9806863 0.9914217 1.0368646 1.0577508 1.0843395 1.1121752 1.1121752 1.1546410 1.1556267 1.1556267 1.1887367 1.2410686 1.2617517 1.2617517 1.4328103 1.4811331 1.4837118 1.4837118 1.4987997 1.5438811 1.6273062 1.6836682 1.6836682 1.7207172 1.7207172 1.7685649 1.8744884 1.9018726 1.9560969 1.9560969 1.9820391 1.9834005 1.9834005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1034 allocate HS 8.2 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1034 128 allocate hpanel 1.0 MB dimensions 1034 128 allocate spanelus 1.0 MB dimensions 1034 128 allocate slen 1.0 MB dimensions 1034 128 allocate x2 1.0 MB dimensions 1034 128 allocate legendre 13.1 MB dimensions 1034 13 128 allocate al,bl (row) 0.3 MB dimensions 1034 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1034 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5264.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2303.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1228.341 Mflops Seclr4(Backtransform (CPU)) : 0.060 400.933 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.00000 0.50000 7 MATRIX SIZE 1034 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3165479 -3.3165479 -3.3114320 -3.3114320 -3.3016316 -3.3004966 -1.6922069 -1.6747880 -0.7684546 -0.6611037 -0.5039441 -0.5039441 -0.4832628 -0.4688929 -0.4688929 -0.3715932 -0.2277611 -0.1092350 0.2517221 0.3118301 0.3127229 0.3194867 0.3194867 0.3683323 0.3683323 0.3757090 0.3901188 0.3901188 0.4027378 0.4558652 0.4558652 0.5254580 0.5522350 0.5875780 0.5875780 0.6005022 0.6069849 0.6999982 0.7687799 0.7923104 0.7923104 0.8213440 0.8730504 0.8790122 0.8976020 0.8976020 0.9007824 0.9026806 0.9026806 0.9056259 0.9113538 0.9113538 0.9171926 0.9171926 0.9240968 0.9313621 0.9511794 0.9846435 0.9857378 1.0427376 1.0579434 1.0806973 1.1117754 1.1117754 1.1484438 1.1572781 1.1572781 1.2100839 1.2208197 1.2590805 1.2590805 1.4314792 1.4810946 1.4859189 1.4859189 1.4984533 1.5663471 1.6090091 1.6848253 1.6848253 1.7175975 1.7175975 1.7845544 1.8683039 1.9015907 1.9621817 1.9621817 1.9693810 1.9766880 1.9766880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1093.633 Mflops Seclr4(Backtransform (CPU)) : 0.070 330.050 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.03704 0.00000 8 MATRIX SIZE 1019 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3165294 -3.3165257 -3.3114551 -3.3114535 -3.3016325 -3.3004912 -1.6921005 -1.6747690 -0.7687519 -0.6628745 -0.5037621 -0.5027472 -0.4786176 -0.4699506 -0.4689599 -0.3793157 -0.2197977 -0.1127038 0.2696420 0.3085174 0.3143351 0.3296903 0.3302084 0.3447482 0.3455495 0.3585947 0.4032272 0.4058831 0.4066187 0.4508059 0.4517040 0.5194982 0.5517662 0.5826087 0.5844880 0.5848263 0.6098911 0.7368927 0.7892321 0.7896648 0.8005920 0.8214544 0.8764185 0.8797688 0.8878140 0.8882911 0.8971726 0.8979141 0.8996372 0.9030572 0.9100220 0.9107659 0.9156765 0.9190376 0.9224083 0.9240300 0.9558350 0.9736356 1.0001915 1.0332473 1.0513270 1.0873420 1.1209851 1.1253243 1.1280178 1.1283044 1.1288456 1.2305592 1.2961127 1.2972539 1.3095746 1.3929649 1.4450923 1.4469848 1.4854419 1.5038230 1.5178282 1.5711994 1.6721702 1.6806368 1.7176809 1.7469910 1.7552212 1.9049694 1.9416643 1.9473335 1.9652267 1.9922040 1.9961306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 1150.361 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.815 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.03704 0.08333 9 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165288 -3.3165264 -3.3114535 -3.3114527 -3.3016315 -3.3004920 -1.6920997 -1.6747699 -0.7687399 -0.6628732 -0.5037627 -0.5027581 -0.4789041 -0.4699352 -0.4689592 -0.3787514 -0.2202888 -0.1124714 0.2682271 0.3089104 0.3142564 0.3284709 0.3289069 0.3466145 0.3472459 0.3599591 0.4031703 0.4050300 0.4058116 0.4511414 0.4520183 0.5198646 0.5517631 0.5835417 0.5845086 0.5848571 0.6099001 0.7345452 0.7838333 0.7940626 0.7999228 0.8214171 0.8759439 0.8798601 0.8884823 0.8891335 0.8972693 0.8980204 0.8996427 0.9033811 0.9099743 0.9104420 0.9164898 0.9199710 0.9224994 0.9241067 0.9554975 0.9739928 1.0014721 1.0284246 1.0517359 1.0936135 1.1184364 1.1232866 1.1239717 1.1322388 1.1330330 1.2255642 1.2934306 1.2950356 1.3064706 1.3999448 1.4472801 1.4494030 1.4857707 1.5035679 1.5060521 1.5895687 1.6723609 1.6808144 1.7168366 1.7454598 1.7534448 1.9046966 1.9398632 1.9455751 1.9561380 1.9942347 1.9975445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2284.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1052.688 Mflops Seclr4(Backtransform (CPU)) : 0.060 388.847 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.03704 0.16667 10 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165292 -3.3165284 -3.3114530 -3.3114514 -3.3016284 -3.3004962 -1.6920978 -1.6747723 -0.7687082 -0.6628768 -0.5037644 -0.5027894 -0.4796687 -0.4698990 -0.4689573 -0.3772120 -0.2216335 -0.1118433 0.2646482 0.3097997 0.3140374 0.3259079 0.3262559 0.3509180 0.3512381 0.3635670 0.4024530 0.4026204 0.4040706 0.4520006 0.4528369 0.5208658 0.5517471 0.5845601 0.5849407 0.5862253 0.6099251 0.7281680 0.7777764 0.7971128 0.7981391 0.8213667 0.8749773 0.8799410 0.8904214 0.8912205 0.8980355 0.8985506 0.8996918 0.9038499 0.9095442 0.9100114 0.9179728 0.9211483 0.9219066 0.9261820 0.9545222 0.9745374 1.0055181 1.0185529 1.0528840 1.1040975 1.1109707 1.1204196 1.1262681 1.1377789 1.1384756 1.2126311 1.2862402 1.2888251 1.2973583 1.4172865 1.4523266 1.4555279 1.4863988 1.4921060 1.5031280 1.6236362 1.6735229 1.6812472 1.7143394 1.7408792 1.7482538 1.9038134 1.9340779 1.9378649 1.9428111 1.9971398 1.9998893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4500.190 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2204.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1230.821 Mflops Seclr4(Backtransform (CPU)) : 0.060 390.367 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.03704 0.25000 11 MATRIX SIZE 1026 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165306 -3.3165291 -3.3114530 -3.3114512 -3.3016272 -3.3004979 -1.6920946 -1.6747757 -0.7686614 -0.6628803 -0.5037668 -0.5028345 -0.4806763 -0.4698589 -0.4689545 -0.3751116 -0.2234798 -0.1109991 0.2602752 0.3107141 0.3137504 0.3233054 0.3236264 0.3561673 0.3561718 0.3682192 0.3990542 0.3992933 0.4035942 0.4530913 0.4538776 0.5222893 0.5517143 0.5846360 0.5850533 0.5902624 0.6099611 0.7194717 0.7719414 0.7958041 0.7984822 0.8215707 0.8742307 0.8797974 0.8929464 0.8936590 0.8995254 0.8995777 0.9003213 0.9047747 0.9095778 0.9097006 0.9189008 0.9208545 0.9211348 0.9298939 0.9531772 0.9758171 1.0079246 1.0137250 1.0544978 1.0998760 1.1077744 1.1175258 1.1422289 1.1439054 1.1442526 1.1956325 1.2768621 1.2800884 1.2828544 1.4325254 1.4582281 1.4630880 1.4867448 1.4948674 1.5031986 1.6519185 1.6787758 1.6823047 1.7137381 1.7338347 1.7404294 1.9027616 1.9097395 1.9382434 1.9431070 1.9967363 1.9989466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3589.635 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2243.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1032.989 Mflops Seclr4(Backtransform (CPU)) : 0.070 333.949 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.03704 0.33333 12 MATRIX SIZE 1025 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165305 -3.3165290 -3.3114522 -3.3114510 -3.3016271 -3.3004981 -1.6920914 -1.6747792 -0.7686152 -0.6628801 -0.5037691 -0.5028819 -0.4816446 -0.4698257 -0.4689514 -0.3730093 -0.2253392 -0.1101703 0.2563342 0.3114241 0.3134675 0.3212275 0.3215596 0.3612231 0.3615022 0.3726271 0.3949298 0.3951631 0.4035272 0.4541018 0.4548445 0.5237445 0.5516790 0.5847085 0.5851670 0.5948351 0.6100001 0.7106127 0.7670523 0.7935732 0.7985852 0.8221076 0.8738852 0.8798052 0.8953071 0.8957715 0.9000472 0.9012577 0.9017848 0.9054310 0.9095650 0.9098800 0.9187169 0.9195631 0.9218306 0.9325942 0.9518086 0.9782562 0.9992368 1.0246086 1.0561638 1.0897049 1.1063169 1.1153103 1.1494279 1.1497140 1.1648778 1.1787872 1.2639701 1.2675546 1.2712374 1.4334386 1.4677029 1.4701601 1.4861710 1.5045270 1.5185866 1.6516552 1.6841394 1.6859173 1.7232458 1.7315286 1.7356076 1.8876462 1.9021311 1.9431494 1.9474103 1.9913113 1.9929388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1029 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1029 128 allocate hpanel 1.0 MB dimensions 1029 128 allocate spanelus 1.0 MB dimensions 1029 128 allocate slen 1.0 MB dimensions 1029 128 allocate x2 1.0 MB dimensions 1029 128 allocate legendre 13.1 MB dimensions 1029 13 128 allocate al,bl (row) 0.3 MB dimensions 1029 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1029 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4539.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2179.095 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1084.127 Mflops Seclr4(Backtransform (CPU)) : 0.060 397.065 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.03704 0.41667 13 MATRIX SIZE 1029 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165313 -3.3165296 -3.3114521 -3.3114491 -3.3016273 -3.3004992 -1.6920890 -1.6747817 -0.7685813 -0.6628795 -0.5037704 -0.5029187 -0.4823317 -0.4698050 -0.4689485 -0.3714670 -0.2267105 -0.1095729 0.2536592 0.3118632 0.3132620 0.3199048 0.3202609 0.3654220 0.3659612 0.3757692 0.3911851 0.3913737 0.4035140 0.4548058 0.4555171 0.5248261 0.5516566 0.5847645 0.5852475 0.5986348 0.6100185 0.7038587 0.7638048 0.7919897 0.7981985 0.8226824 0.8737877 0.8794299 0.8966332 0.8972312 0.9005042 0.9025559 0.9026748 0.9057951 0.9099945 0.9109338 0.9175065 0.9179714 0.9231628 0.9334746 0.9507669 0.9816891 0.9921259 1.0362433 1.0574264 1.0812562 1.1042501 1.1138705 1.1538207 1.1538407 1.1638835 1.1910638 1.2419506 1.2606433 1.2646858 1.4301797 1.4747843 1.4756821 1.4841486 1.5065105 1.5522354 1.6313577 1.6863509 1.6874890 1.7169260 1.7239811 1.7673943 1.8695853 1.9017778 1.9509749 1.9550348 1.9822972 1.9829086 1.9939331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5173.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2361.682 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1140.550 Mflops Seclr4(Backtransform (CPU)) : 0.060 396.294 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.03704 0.50000 14 MATRIX SIZE 1028 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3165305 -3.3165286 -3.3114520 -3.3114491 -3.3016275 -3.3004982 -1.6920882 -1.6747827 -0.7685691 -0.6628796 -0.5037710 -0.5029328 -0.4825786 -0.4697980 -0.4689476 -0.3709012 -0.2272150 -0.1093560 0.2527169 0.3120118 0.3131869 0.3194513 0.3198202 0.3672074 0.3678865 0.3769395 0.3895047 0.3896747 0.4035117 0.4550577 0.4557516 0.5252256 0.5516466 0.5847786 0.5852791 0.6001441 0.6100391 0.7013007 0.7626606 0.7914282 0.7979830 0.8228150 0.8737853 0.8794275 0.8971080 0.8976697 0.9007053 0.9026718 0.9032171 0.9059506 0.9106733 0.9117775 0.9167180 0.9173219 0.9237454 0.9335197 0.9503954 0.9859967 0.9863346 1.0420323 1.0579006 1.0773518 1.1032077 1.1133632 1.1553823 1.1569780 1.1573923 1.2115762 1.2222779 1.2581043 1.2622558 1.4288019 1.4772131 1.4786864 1.4822580 1.5074505 1.5763373 1.6115003 1.6874656 1.6883711 1.7138208 1.7208545 1.7845066 1.8601230 1.9015996 1.9560344 1.9609400 1.9756901 1.9760569 1.9844306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4460.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2141.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1081.413 Mflops Seclr4(Backtransform (CPU)) : 0.070 328.909 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.07407 0.00000 15 MATRIX SIZE 1023 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3164820 -3.3164753 -3.3115089 -3.3115040 -3.3016203 -3.3005033 -1.6917475 -1.6747557 -0.7690748 -0.6679334 -0.5032477 -0.4994769 -0.4772447 -0.4728120 -0.4691263 -0.3765642 -0.2188424 -0.1126781 0.2719702 0.3069761 0.3158691 0.3290505 0.3309200 0.3445426 0.3473753 0.3615328 0.4020907 0.4047438 0.4049778 0.4486603 0.4522217 0.5194904 0.5500366 0.5785550 0.5786942 0.5830517 0.6161957 0.7375896 0.7714806 0.7946470 0.7981910 0.8316987 0.8767818 0.8809407 0.8862435 0.8876974 0.8951696 0.8972499 0.8993255 0.9050985 0.9100216 0.9132047 0.9164023 0.9206427 0.9213161 0.9282374 0.9598294 0.9758595 1.0021818 1.0364122 1.0426878 1.0818689 1.1158735 1.1172940 1.1241745 1.1375503 1.1381860 1.2445381 1.2915425 1.2961143 1.3079743 1.4023974 1.4312934 1.4395203 1.4965144 1.5051019 1.5148593 1.5677456 1.6696343 1.6875305 1.7370059 1.7463897 1.7690675 1.9009945 1.9280410 1.9475070 1.9740390 1.9953786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 2034.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1282.533 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.732 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.07407 0.08333 16 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164826 -3.3164743 -3.3115084 -3.3115026 -3.3016194 -3.3005037 -1.6917468 -1.6747566 -0.7690638 -0.6679317 -0.5032480 -0.4995204 -0.4775054 -0.4727519 -0.4691248 -0.3760618 -0.2192877 -0.1124726 0.2705948 0.3075363 0.3157812 0.3280422 0.3296416 0.3463647 0.3485847 0.3629158 0.4013310 0.4035137 0.4053932 0.4489719 0.4524861 0.5198187 0.5500356 0.5785947 0.5787076 0.5839330 0.6162272 0.7351972 0.7697685 0.7963171 0.7975245 0.8314187 0.8767630 0.8809151 0.8866746 0.8887075 0.8955058 0.8974444 0.8997371 0.9051221 0.9100575 0.9126124 0.9172372 0.9209956 0.9213222 0.9293890 0.9591110 0.9763104 1.0032041 1.0321120 1.0436787 1.0852548 1.1122148 1.1207845 1.1239579 1.1387116 1.1388272 1.2391975 1.2889600 1.2953765 1.3051281 1.4077514 1.4328875 1.4416649 1.4967459 1.5050828 1.5054182 1.5858600 1.6701037 1.6878045 1.7350021 1.7454660 1.7669395 1.9010282 1.9263230 1.9457999 1.9653928 1.9967511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3988.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2197.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1071.533 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.229 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.07407 0.16667 17 MATRIX SIZE 1025 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164827 -3.3164763 -3.3115079 -3.3115027 -3.3016169 -3.3005074 -1.6917448 -1.6747589 -0.7690344 -0.6679354 -0.5032499 -0.4996422 -0.4781739 -0.4726187 -0.4691233 -0.3746896 -0.2205072 -0.1119171 0.2671352 0.3088394 0.3155378 0.3257715 0.3270534 0.3505165 0.3516044 0.3665348 0.3991776 0.4010119 0.4055730 0.4497781 0.4531676 0.5206929 0.5500143 0.5787022 0.5787316 0.5864512 0.6163036 0.7289310 0.7656089 0.7957057 0.7998656 0.8305806 0.8765301 0.8805275 0.8883090 0.8910974 0.8962900 0.8979093 0.8996841 0.9050603 0.9095574 0.9115815 0.9180156 0.9209322 0.9213952 0.9322091 0.9570413 0.9769365 1.0062334 1.0234427 1.0462915 1.0896502 1.1044910 1.1231447 1.1303922 1.1402933 1.1424626 1.2261490 1.2820485 1.2916922 1.2967993 1.4209244 1.4357855 1.4471811 1.4961806 1.4963063 1.5071836 1.6211145 1.6713574 1.6885154 1.7302707 1.7407849 1.7608617 1.9008940 1.9230249 1.9428437 1.9443311 1.9980658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2128.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1035.846 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.228 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.07407 0.25000 18 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164815 -3.3164767 -3.3115078 -3.3115020 -3.3016153 -3.3005083 -1.6917417 -1.6747622 -0.7689911 -0.6679341 -0.5032522 -0.4998159 -0.4790138 -0.4724848 -0.4691203 -0.3728139 -0.2221816 -0.1111689 0.2629332 0.3102598 0.3152201 0.3233108 0.3245002 0.3555395 0.3555454 0.3711455 0.3959909 0.3975145 0.4056522 0.4508080 0.4540440 0.5219425 0.5499754 0.5787779 0.5788503 0.5901891 0.6164188 0.7208554 0.7605323 0.7933226 0.8035368 0.8292290 0.8761717 0.8805181 0.8910250 0.8937690 0.8979056 0.8990338 0.9003670 0.9057263 0.9098738 0.9107544 0.9183561 0.9203995 0.9219591 0.9355740 0.9542356 0.9787258 1.0084734 1.0180373 1.0499472 1.0893733 1.0958404 1.1217332 1.1429856 1.1431943 1.1509537 1.2101044 1.2730980 1.2828360 1.2855710 1.4296399 1.4407157 1.4541702 1.4940557 1.5056946 1.5112593 1.6563403 1.6758072 1.6898988 1.7252500 1.7307234 1.7519353 1.9007532 1.9106487 1.9309422 1.9424930 1.9960161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4513.361 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2123.935 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1061.967 Mflops Seclr4(Backtransform (CPU)) : 0.060 391.129 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.07407 0.33333 19 MATRIX SIZE 1027 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164821 -3.3164773 -3.3115084 -3.3115027 -3.3016153 -3.3005095 -1.6917386 -1.6747657 -0.7689483 -0.6679349 -0.5032545 -0.4999983 -0.4797901 -0.4723852 -0.4691175 -0.3709346 -0.2238675 -0.1104337 0.2591556 0.3114426 0.3149091 0.3212331 0.3224974 0.3596727 0.3606167 0.3754998 0.3923059 0.3935235 0.4056912 0.4517662 0.4548600 0.5232137 0.5499365 0.5788125 0.5790010 0.5943359 0.6165275 0.7129646 0.7558080 0.7910373 0.8062273 0.8278478 0.8759056 0.8800634 0.8937277 0.8958388 0.8997267 0.8997569 0.9015289 0.9061835 0.9099017 0.9102613 0.9177119 0.9195496 0.9225488 0.9379000 0.9513136 0.9811853 1.0021039 1.0250460 1.0537136 1.0816095 1.0920035 1.1199249 1.1461496 1.1495060 1.1692117 1.1955186 1.2642862 1.2652974 1.2782269 1.4264906 1.4503886 1.4610344 1.4905686 1.5163356 1.5329953 1.6618155 1.6919595 1.6926375 1.7183082 1.7319424 1.7420530 1.8841803 1.9014644 1.9356336 1.9458086 1.9891081 1.9961873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1032 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1032 128 allocate hpanel 1.0 MB dimensions 1032 128 allocate spanelus 1.0 MB dimensions 1032 128 allocate slen 1.0 MB dimensions 1032 128 allocate x2 1.0 MB dimensions 1032 128 allocate legendre 13.1 MB dimensions 1032 13 128 allocate al,bl (row) 0.3 MB dimensions 1032 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1032 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5233.832 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2198.210 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 1724.086 Mflops Seclr4(Backtransform (CPU)) : 0.060 394.946 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.07407 0.41667 20 MATRIX SIZE 1032 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164832 -3.3164770 -3.3115102 -3.3115013 -3.3016154 -3.3005098 -1.6917363 -1.6747682 -0.7689172 -0.6679378 -0.5032559 -0.5001377 -0.4803262 -0.4723275 -0.4691154 -0.3695542 -0.2251100 -0.1099032 0.2565948 0.3122417 0.3146880 0.3198349 0.3212404 0.3631038 0.3648245 0.3786709 0.3889697 0.3899503 0.4057104 0.4524303 0.4554228 0.5241571 0.5499042 0.5788456 0.5791089 0.5977002 0.6166097 0.7071426 0.7524849 0.7894069 0.8076934 0.8269659 0.8757450 0.8798515 0.8954018 0.8971860 0.9001905 0.9021793 0.9022605 0.9062878 0.9091544 0.9114383 0.9164512 0.9180177 0.9231082 0.9388499 0.9490994 0.9842700 0.9953116 1.0350066 1.0565463 1.0729242 1.0896920 1.1183696 1.1488077 1.1539016 1.1764920 1.1986038 1.2446099 1.2577865 1.2729126 1.4227262 1.4568398 1.4664945 1.4870566 1.5205533 1.5688676 1.6434001 1.6942705 1.6959076 1.7088188 1.7337870 1.7630567 1.8575930 1.9018847 1.9442221 1.9523432 1.9795666 1.9880648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4023.607 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2361.682 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1304.954 Mflops Seclr4(Backtransform (CPU)) : 0.070 335.906 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.07407 0.50000 21 MATRIX SIZE 1028 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3164828 -3.3164766 -3.3115097 -3.3115005 -3.3016153 -3.3005094 -1.6917355 -1.6747691 -0.7689056 -0.6679368 -0.5032563 -0.5001897 -0.4805161 -0.4723082 -0.4691140 -0.3690475 -0.2255669 -0.1097105 0.2556945 0.3125347 0.3146102 0.3193313 0.3208138 0.3645317 0.3666132 0.3799229 0.3874500 0.3883724 0.4057236 0.4526678 0.4556303 0.5245072 0.5498935 0.5788587 0.5791501 0.5990217 0.6166457 0.7049848 0.7513056 0.7888312 0.8081858 0.8266378 0.8757136 0.8798897 0.8959990 0.8978626 0.9003691 0.9024925 0.9035059 0.9063804 0.9090602 0.9124564 0.9160561 0.9172719 0.9235615 0.9390398 0.9482824 0.9878801 0.9905924 1.0403355 1.0576468 1.0685929 1.0886362 1.1177713 1.1498888 1.1560438 1.1729281 1.2157347 1.2266509 1.2554031 1.2710239 1.4213667 1.4590777 1.4688635 1.4853695 1.5222195 1.5985445 1.6186894 1.6954457 1.6984775 1.7034166 1.7304003 1.7839939 1.8410311 1.9021355 1.9489017 1.9574592 1.9734357 1.9852529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3872.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2178.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1142.818 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.457 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.11111 0.00000 22 MATRIX SIZE 1015 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3164035 -3.3163890 -3.3115984 -3.3115858 -3.3015984 -3.3005219 -1.6911713 -1.6747423 -0.7695932 -0.6755881 -0.5024032 -0.4948824 -0.4768390 -0.4748830 -0.4694088 -0.3728345 -0.2171443 -0.1126596 0.2757241 0.3050269 0.3184610 0.3284246 0.3321011 0.3442712 0.3495285 0.3658799 0.3961167 0.4023605 0.4071112 0.4453175 0.4532185 0.5192911 0.5471793 0.5702122 0.5719093 0.5836510 0.6237479 0.7377896 0.7531808 0.7943128 0.8015706 0.8397772 0.8762880 0.8831272 0.8854441 0.8866262 0.8929508 0.8964618 0.8997392 0.9064679 0.9103939 0.9160421 0.9174769 0.9200587 0.9229310 0.9366070 0.9653692 0.9800940 1.0044315 1.0324893 1.0413072 1.0738123 1.1084686 1.1142583 1.1177681 1.1497802 1.1502465 1.2610358 1.2851396 1.2951468 1.3047856 1.4141039 1.4148727 1.4310643 1.5079432 1.5087324 1.5106794 1.5637056 1.6759864 1.6988294 1.7216230 1.7803898 1.7907756 1.8962300 1.9122365 1.9483980 1.9895622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5775.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1108.810 Mflops Seclr4(Backtransform (CPU)) : 0.050 446.384 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.11111 0.08333 23 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164037 -3.3163881 -3.3115993 -3.3115859 -3.3015983 -3.3005220 -1.6911707 -1.6747431 -0.7695832 -0.6755861 -0.5024038 -0.4949818 -0.4768517 -0.4749654 -0.4694077 -0.3724179 -0.2175187 -0.1124952 0.2744245 0.3057668 0.3183433 0.3276852 0.3308549 0.3460171 0.3501058 0.3673285 0.3954598 0.4012385 0.4074941 0.4455832 0.4534252 0.5195481 0.5471682 0.5702585 0.5719102 0.5844406 0.6238034 0.7349455 0.7532107 0.7936255 0.8028403 0.8393847 0.8766387 0.8824413 0.8854592 0.8880537 0.8935303 0.8965945 0.8999934 0.9063548 0.9102765 0.9153528 0.9178834 0.9201310 0.9230922 0.9377212 0.9640124 0.9805850 1.0049071 1.0342067 1.0383883 1.0740420 1.1043883 1.1182992 1.1201324 1.1495854 1.1507541 1.2546206 1.2827334 1.2964500 1.3026134 1.4144072 1.4184688 1.4331036 1.5027589 1.5063327 1.5129998 1.5801195 1.6765750 1.6992246 1.7205758 1.7781534 1.7881712 1.8967081 1.9103295 1.9467750 1.9807957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3526.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1343.606 Mflops Seclr4(Backtransform (CPU)) : 0.050 456.879 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.11111 0.16667 24 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164038 -3.3163883 -3.3115994 -3.3115867 -3.3015972 -3.3005250 -1.6911688 -1.6747454 -0.7695583 -0.6755880 -0.5024056 -0.4952554 -0.4768887 -0.4751807 -0.4694061 -0.3712791 -0.2185438 -0.1120501 0.2711844 0.3075257 0.3180278 0.3258408 0.3283715 0.3499428 0.3518117 0.3709946 0.3936137 0.3985330 0.4081154 0.4462832 0.4539679 0.5202437 0.5471373 0.5703838 0.5719146 0.5866509 0.6239530 0.7286158 0.7518747 0.7917851 0.8060788 0.8382914 0.8774322 0.8816087 0.8859392 0.8910012 0.8943363 0.8970293 0.9000237 0.9059388 0.9098736 0.9140022 0.9181962 0.9199913 0.9233743 0.9402769 0.9604145 0.9813940 1.0062133 1.0321353 1.0387120 1.0738682 1.0964090 1.1196801 1.1322923 1.1477913 1.1538695 1.2407098 1.2763418 1.2934074 1.2985441 1.4165264 1.4244062 1.4384156 1.5012792 1.5033835 1.5179062 1.6144415 1.6778572 1.7003770 1.7179249 1.7698697 1.7808584 1.8977269 1.9063611 1.9436934 1.9589091 1.9999780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4011.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2166.413 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1110.981 Mflops Seclr4(Backtransform (CPU)) : 0.060 386.734 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.2, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.11111 0.25000 25 MATRIX SIZE 1027 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164042 -3.3163911 -3.3116002 -3.3115871 -3.3015958 -3.3005274 -1.6911659 -1.6747487 -0.7695206 -0.6755941 -0.5024082 -0.4956359 -0.4769455 -0.4754521 -0.4694039 -0.3697206 -0.2199511 -0.1114500 0.2672855 0.3095544 0.3176229 0.3235846 0.3259444 0.3544191 0.3546260 0.3754910 0.3909031 0.3949675 0.4085934 0.4471841 0.4546699 0.5212204 0.5470984 0.5705659 0.5719271 0.5898578 0.6241626 0.7216653 0.7485117 0.7893520 0.8101990 0.8364305 0.8780236 0.8809999 0.8878982 0.8939450 0.8955303 0.8981433 0.9000798 0.9060935 0.9102078 0.9126214 0.9180476 0.9195602 0.9234262 0.9430919 0.9556385 0.9824919 1.0071147 1.0275674 1.0446946 1.0725044 1.0870242 1.1215462 1.1448689 1.1454188 1.1613315 1.2250404 1.2680116 1.2825701 1.2940070 1.4166140 1.4300781 1.4453147 1.4996031 1.5172146 1.5244104 1.6538804 1.6795343 1.7022378 1.7149746 1.7535181 1.7703522 1.8974662 1.8999127 1.9382188 1.9423966 1.9951736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4513.361 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2210.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 1024.309 Mflops Seclr4(Backtransform (CPU)) : 0.060 386.734 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.11111 0.33333 26 MATRIX SIZE 1027 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164029 -3.3163909 -3.3116014 -3.3115871 -3.3015955 -3.3005275 -1.6911629 -1.6747520 -0.7694832 -0.6755936 -0.5024104 -0.4960216 -0.4770104 -0.4756954 -0.4694011 -0.3681571 -0.2213669 -0.1108581 0.2638009 0.3114181 0.3172428 0.3214460 0.3240484 0.3574143 0.3593241 0.3795889 0.3878478 0.3910965 0.4089079 0.4480315 0.4553290 0.5222295 0.5470539 0.5707518 0.5719404 0.5932977 0.6243810 0.7157612 0.7443047 0.7870076 0.8142642 0.8340200 0.8781847 0.8805802 0.8910474 0.8961200 0.8972247 0.8993784 0.9009865 0.9062975 0.9107735 0.9110980 0.9176695 0.9193180 0.9236443 0.9451409 0.9508393 0.9849426 1.0045394 1.0291824 1.0507485 1.0685764 1.0796989 1.1231124 1.1432042 1.1512794 1.1761719 1.2116272 1.2599545 1.2671912 1.2888787 1.4139568 1.4352788 1.4521935 1.4954527 1.5312902 1.5479797 1.6776148 1.6854286 1.7047433 1.7207571 1.7325410 1.7590100 1.8753106 1.9007504 1.9352600 1.9442646 1.9865634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2263.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1131.640 Mflops Seclr4(Backtransform (CPU)) : 0.060 391.891 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.11111 0.41667 27 MATRIX SIZE 1028 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164029 -3.3163905 -3.3116015 -3.3115857 -3.3015957 -3.3005276 -1.6911607 -1.6747544 -0.7694556 -0.6755951 -0.5024114 -0.4963075 -0.4770645 -0.4758561 -0.4693990 -0.3670078 -0.2224098 -0.1104302 0.2614421 0.3128575 0.3169877 0.3197753 0.3228610 0.3599886 0.3631753 0.3824152 0.3852303 0.3877386 0.4090819 0.4486263 0.4557906 0.5229790 0.5470269 0.5708917 0.5719502 0.5959841 0.6245454 0.7118597 0.7408639 0.7853497 0.8173522 0.8318719 0.8781422 0.8804516 0.8935459 0.8974957 0.8996425 0.8999758 0.9015792 0.9058784 0.9098631 0.9123029 0.9171800 0.9187035 0.9237050 0.9461330 0.9470920 0.9877175 1.0001845 1.0351563 1.0552762 1.0621406 1.0762498 1.1238252 1.1419215 1.1539769 1.1873013 1.2098937 1.2487611 1.2541488 1.2852697 1.4112381 1.4390956 1.4575713 1.4918243 1.5366316 1.5864048 1.6619993 1.6887673 1.7073183 1.7168436 1.7498293 1.7549668 1.8432389 1.9023145 1.9412568 1.9490919 1.9765291 1.9946806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3621.246 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2361.682 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 1574.455 Mflops Seclr4(Backtransform (CPU)) : 0.070 335.906 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.11111 0.50000 28 MATRIX SIZE 1028 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3164020 -3.3163905 -3.3116024 -3.3115865 -3.3015956 -3.3005276 -1.6911598 -1.6747553 -0.7694457 -0.6755943 -0.5024121 -0.4964123 -0.4770854 -0.4759113 -0.4693988 -0.3665863 -0.2227930 -0.1102745 0.2606128 0.3134655 0.3169069 0.3190720 0.3224578 0.3610606 0.3647882 0.3835111 0.3840543 0.3862879 0.4091292 0.4488333 0.4559503 0.5232589 0.5470065 0.5709443 0.5719546 0.5970082 0.6246088 0.7104991 0.7395302 0.7847428 0.8186344 0.8308701 0.8781104 0.8803733 0.8943290 0.8979037 0.9000797 0.9013787 0.9018344 0.9050055 0.9094875 0.9134248 0.9168888 0.9181003 0.9237642 0.9456492 0.9463749 0.9896952 0.9976013 1.0389298 1.0569459 1.0583857 1.0752431 1.1239640 1.1415870 1.1548572 1.1873548 1.2217765 1.2334174 1.2520429 1.2839946 1.4102013 1.4404940 1.4596962 1.4902444 1.5386059 1.6245217 1.6291891 1.6891859 1.7085119 1.7128528 1.7461312 1.7823429 1.8185299 1.9030027 1.9444094 1.9528348 1.9709904 1.9945999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1867.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1142.818 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.164 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.14815 0.00000 29 MATRIX SIZE 1015 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3162947 -3.3162700 -3.3117246 -3.3117021 -3.3015712 -3.3005478 -1.6903903 -1.6747416 -0.7702749 -0.6850167 -0.5012498 -0.4899280 -0.4813074 -0.4713987 -0.4698189 -0.3690066 -0.2145592 -0.1126959 0.2806330 0.3031513 0.3219691 0.3281228 0.3337327 0.3440032 0.3514062 0.3710686 0.3886609 0.3989011 0.4100235 0.4411940 0.4547582 0.5186319 0.5432121 0.5615757 0.5647064 0.5841687 0.6318127 0.7356758 0.7369447 0.7890475 0.8088439 0.8458464 0.8747241 0.8852005 0.8852499 0.8854354 0.8904722 0.8952029 0.9000043 0.9063158 0.9105588 0.9148514 0.9193018 0.9215229 0.9267762 0.9458364 0.9714951 0.9859419 1.0044863 1.0225771 1.0470229 1.0628128 1.1085209 1.1096761 1.1140977 1.1608365 1.1653218 1.2759669 1.2787384 1.2946503 1.2993521 1.3969238 1.4224052 1.4268603 1.5025074 1.5126064 1.5264143 1.5607887 1.6882716 1.7020080 1.7141571 1.8172853 1.8189319 1.8924017 1.8972732 1.9505517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1148.860 Mflops Seclr4(Backtransform (CPU)) : 0.060 368.437 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.14815 0.08333 30 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3162944 -3.3162691 -3.3117254 -3.3117027 -3.3015708 -3.3005472 -1.6903896 -1.6747424 -0.7702666 -0.6850159 -0.5012503 -0.4901052 -0.4812065 -0.4714669 -0.4698180 -0.3686855 -0.2148449 -0.1125814 0.2794616 0.3040073 0.3217804 0.3277068 0.3325289 0.3456549 0.3512833 0.3726594 0.3880718 0.3978681 0.4104439 0.4413787 0.4549334 0.5188195 0.5432021 0.5616286 0.5646988 0.5848029 0.6319037 0.7302807 0.7406426 0.7883671 0.8098968 0.8455596 0.8750703 0.8834646 0.8851418 0.8879236 0.8912333 0.8955805 0.9000089 0.9061632 0.9104951 0.9147966 0.9191628 0.9211135 0.9267295 0.9467748 0.9693270 0.9861084 1.0047284 1.0251903 1.0460438 1.0614027 1.1011365 1.1103889 1.1232249 1.1596795 1.1659721 1.2671130 1.2765627 1.2959041 1.3015466 1.3970461 1.4243784 1.4265209 1.5022268 1.5117243 1.5280512 1.5741654 1.6877465 1.7030514 1.7148432 1.8140495 1.8157340 1.8927603 1.8956649 1.9490943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2191.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1060.486 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.109 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.14815 0.16667 31 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3162950 -3.3162698 -3.3117273 -3.3117033 -3.3015703 -3.3005506 -1.6903880 -1.6747446 -0.7702467 -0.6850194 -0.5012518 -0.4905746 -0.4809441 -0.4716535 -0.4698163 -0.3678080 -0.2156274 -0.1122708 0.2765851 0.3060803 0.3212962 0.3264467 0.3301917 0.3492827 0.3515186 0.3764885 0.3864338 0.3952308 0.4113486 0.4418733 0.4553927 0.5193031 0.5431696 0.5617595 0.5646810 0.5865493 0.6321547 0.7241896 0.7419561 0.7865468 0.8127488 0.8443584 0.8761907 0.8820588 0.8849126 0.8911164 0.8918821 0.8960047 0.9000685 0.9055882 0.9101296 0.9142086 0.9190698 0.9200317 0.9268692 0.9488480 0.9638729 0.9861713 1.0052867 1.0317415 1.0430503 1.0585385 1.0913901 1.1123261 1.1365198 1.1563669 1.1681097 1.2518802 1.2708124 1.2903898 1.3059832 1.3972253 1.4258012 1.4296117 1.5091560 1.5095165 1.5329709 1.6052473 1.6860834 1.7057213 1.7164345 1.8023205 1.8070047 1.8901303 1.8957898 1.9459442 1.9767220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5143.074 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2160.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1297.352 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.981 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.14815 0.25000 32 MATRIX SIZE 1026 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3162944 -3.3162716 -3.3117275 -3.3117038 -3.3015691 -3.3005522 -1.6903852 -1.6747477 -0.7702155 -0.6850267 -0.5012543 -0.4911854 -0.4806099 -0.4719077 -0.4698144 -0.3666057 -0.2167009 -0.1118505 0.2731703 0.3086076 0.3207207 0.3244910 0.3279415 0.3527170 0.3535575 0.3806940 0.3843152 0.3917371 0.4122539 0.4425240 0.4559931 0.5199903 0.5431294 0.5619558 0.5646722 0.5889913 0.6325111 0.7193991 0.7400519 0.7841229 0.8168882 0.8422832 0.8780794 0.8814173 0.8853041 0.8930419 0.8944637 0.8973712 0.8999983 0.9054820 0.9105060 0.9134449 0.9190196 0.9191233 0.9268112 0.9511845 0.9572072 0.9866908 1.0059207 1.0396674 1.0399115 1.0561589 1.0814557 1.1154968 1.1485015 1.1512606 1.1737205 1.2363761 1.2633952 1.2815007 1.3054438 1.3971343 1.4254896 1.4365436 1.5055287 1.5304212 1.5400600 1.6429880 1.6852093 1.7090981 1.7189186 1.7801757 1.7948048 1.8827834 1.8981238 1.9437655 1.9529462 1.9951322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3988.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1923.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1087.768 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.229 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.14815 0.33333 33 MATRIX SIZE 1025 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3162943 -3.3162716 -3.3117275 -3.3117036 -3.3015681 -3.3005528 -1.6903823 -1.6747508 -0.7701844 -0.6850298 -0.5012563 -0.4917681 -0.4802963 -0.4721625 -0.4698119 -0.3653996 -0.2177802 -0.1114347 0.2701331 0.3111581 0.3202034 0.3222031 0.3261957 0.3546278 0.3578028 0.3806484 0.3856252 0.3880189 0.4129476 0.4431439 0.4565606 0.5207066 0.5430849 0.5621688 0.5646592 0.5914695 0.6328733 0.7168491 0.7358724 0.7817707 0.8214945 0.8393501 0.8796977 0.8811064 0.8874820 0.8941050 0.8963802 0.8991265 0.9004533 0.9050493 0.9116487 0.9123865 0.9183833 0.9189641 0.9268729 0.9506865 0.9530135 0.9878344 1.0056951 1.0381113 1.0476622 1.0544785 1.0729830 1.1197436 1.1449362 1.1536440 1.1859257 1.2236550 1.2562282 1.2693094 1.3026387 1.3965613 1.4259087 1.4435302 1.5014044 1.5475972 1.5627752 1.6707927 1.6923769 1.7142669 1.7220311 1.7520234 1.7818686 1.8626101 1.9007435 1.9423414 1.9439747 1.9848301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5158.127 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2123.935 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1039.047 Mflops Seclr4(Backtransform (CPU)) : 0.060 386.734 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.14815 0.41667 34 MATRIX SIZE 1027 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3162935 -3.3162717 -3.3117279 -3.3117031 -3.3015685 -3.3005529 -1.6903801 -1.6747530 -0.7701617 -0.6850321 -0.5012575 -0.4921799 -0.4800759 -0.4723501 -0.4698105 -0.3645138 -0.2185746 -0.1111330 0.2680782 0.3134899 0.3196159 0.3202013 0.3251051 0.3564859 0.3612492 0.3784931 0.3848713 0.3881648 0.4133649 0.4435838 0.4569568 0.5212436 0.5430542 0.5623226 0.5646478 0.5932988 0.6331446 0.7166291 0.7311479 0.7800808 0.8258143 0.8360994 0.8802629 0.8807705 0.8906685 0.8952380 0.8974037 0.8999625 0.9007883 0.9037986 0.9112997 0.9135351 0.9179774 0.9188372 0.9266385 0.9455428 0.9539745 0.9890953 1.0047546 1.0388674 1.0527324 1.0532660 1.0676413 1.1249571 1.1379917 1.1540453 1.1973884 1.2204602 1.2511201 1.2538986 1.3006153 1.3957474 1.4266155 1.4488765 1.4979051 1.5534265 1.6018524 1.6721042 1.6863982 1.7250314 1.7304228 1.7467552 1.7715623 1.8293754 1.9030843 1.9416693 1.9465315 1.9747604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2284.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 973.915 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.478 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.14815 0.50000 35 MATRIX SIZE 1024 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3162929 -3.3162716 -3.3117279 -3.3117030 -3.3015683 -3.3005528 -1.6903794 -1.6747539 -0.7701535 -0.6850309 -0.5012580 -0.4923276 -0.4799964 -0.4724192 -0.4698097 -0.3641888 -0.2188663 -0.1110232 0.2673557 0.3147940 0.3185333 0.3198805 0.3247356 0.3572888 0.3626794 0.3775621 0.3835393 0.3890936 0.4135068 0.4437409 0.4570976 0.5214416 0.5430409 0.5623810 0.5646478 0.5939729 0.6332487 0.7171848 0.7287912 0.7794739 0.8284019 0.8338540 0.8803957 0.8807175 0.8922703 0.8960974 0.8979851 0.9001004 0.9010028 0.9027026 0.9110337 0.9147897 0.9178502 0.9188575 0.9266046 0.9435211 0.9542416 0.9899005 1.0040319 1.0397276 1.0517225 1.0553446 1.0659361 1.1305622 1.1317718 1.1537382 1.1992312 1.2287247 1.2413186 1.2492799 1.3000058 1.3953546 1.4269578 1.4509407 1.4964770 1.5556867 1.6369985 1.6503277 1.6785194 1.7264276 1.7279229 1.7674502 1.7800829 1.7969004 1.9040332 1.9418469 1.9486214 1.9701305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1050.009 Mflops Seclr4(Backtransform (CPU)) : 0.070 315.180 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.18519 0.00000 36 MATRIX SIZE 1013 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3161561 -3.3161199 -3.3118838 -3.3118495 -3.3015350 -3.3005797 -1.6894285 -1.6747701 -0.7710648 -0.6954502 -0.4998135 -0.4856097 -0.4854988 -0.4703682 -0.4666566 -0.3658686 -0.2109209 -0.1128701 0.2861647 0.3015010 0.3262134 0.3283481 0.3357960 0.3438202 0.3528223 0.3752724 0.3822107 0.3947876 0.4128052 0.4371332 0.4567918 0.5173190 0.5382480 0.5538496 0.5572202 0.5842544 0.6401095 0.7200119 0.7348789 0.7826008 0.8153444 0.8505862 0.8731848 0.8843137 0.8856848 0.8879259 0.8880619 0.8944163 0.9002845 0.9048005 0.9107836 0.9138876 0.9188565 0.9242550 0.9325984 0.9542113 0.9777006 0.9926152 1.0003371 1.0139343 1.0499473 1.0551971 1.1007020 1.1175459 1.1176456 1.1672644 1.1846792 1.2747415 1.2858289 1.2917631 1.2947804 1.3822145 1.4136349 1.4350633 1.4998321 1.5195253 1.5429329 1.5605907 1.6800960 1.7037826 1.7334388 1.8520880 1.8550486 1.8846695 1.8904842 1.9545562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1808.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1357.634 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.892 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.18519 0.08333 37 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3161561 -3.3161199 -3.3118849 -3.3118500 -3.3015364 -3.3005800 -1.6894280 -1.6747709 -0.7710598 -0.6954526 -0.4998140 -0.4861562 -0.4850425 -0.4703675 -0.4666680 -0.3656418 -0.2111105 -0.1128076 0.2852076 0.3023506 0.3257472 0.3284751 0.3346369 0.3453711 0.3519389 0.3768911 0.3818468 0.3938208 0.4133606 0.4371756 0.4569540 0.5174291 0.5382360 0.5538879 0.5572063 0.5846675 0.6402485 0.7181258 0.7361613 0.7819611 0.8161191 0.8502706 0.8732356 0.8834045 0.8854223 0.8883734 0.8895493 0.8947309 0.9003755 0.9046230 0.9108551 0.9137217 0.9188278 0.9236964 0.9325078 0.9549301 0.9743873 0.9914464 1.0015592 1.0177248 1.0481304 1.0547967 1.1014566 1.1060507 1.1301299 1.1659080 1.1846959 1.2728491 1.2738409 1.2889823 1.3063630 1.3812084 1.4155596 1.4317178 1.5055901 1.5186602 1.5447063 1.5702123 1.6788301 1.7062775 1.7342854 1.8483442 1.8504823 1.8821141 1.8920121 1.9532941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1075.664 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.193 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.18519 0.16667 38 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3161554 -3.3161191 -3.3118852 -3.3118500 -3.3015357 -3.3005805 -1.6894263 -1.6747729 -0.7710435 -0.6954546 -0.4998156 -0.4868003 -0.4846430 -0.4703656 -0.4666974 -0.3650213 -0.2116290 -0.1126367 0.2829095 0.3044550 0.3248938 0.3280888 0.3324897 0.3486642 0.3506035 0.3785116 0.3828303 0.3913050 0.4146891 0.4372811 0.4573962 0.5177437 0.5382002 0.5540138 0.5571747 0.5857885 0.6406396 0.7148234 0.7377066 0.7802308 0.8185805 0.8492001 0.8740913 0.8821079 0.8850852 0.8894568 0.8923503 0.8954138 0.9004607 0.9044245 0.9105623 0.9135977 0.9189181 0.9220432 0.9325451 0.9567732 0.9670890 0.9898109 1.0040249 1.0261743 1.0450395 1.0528741 1.0952029 1.1036086 1.1432303 1.1619508 1.1850900 1.2577074 1.2678079 1.2852374 1.3159468 1.3792948 1.4207510 1.4265005 1.5161366 1.5205654 1.5496245 1.5960594 1.6766001 1.7124534 1.7364634 1.8341353 1.8381463 1.8782541 1.8951797 1.9503357 1.9938156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2172.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 1013.650 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.228 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.18519 0.25000 39 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3161553 -3.3161200 -3.3118857 -3.3118504 -3.3015348 -3.3005840 -1.6894238 -1.6747758 -0.7710204 -0.6954601 -0.4998177 -0.4874262 -0.4843518 -0.4703633 -0.4667359 -0.3641725 -0.2123410 -0.1124051 0.2802144 0.3071713 0.3240817 0.3264930 0.3304684 0.3504446 0.3524704 0.3765679 0.3870925 0.3879525 0.4162006 0.4374015 0.4579707 0.5181754 0.5381578 0.5541957 0.5571324 0.5872493 0.6411841 0.7128175 0.7370446 0.7778929 0.8222519 0.8472317 0.8758553 0.8812348 0.8847837 0.8903466 0.8946493 0.8968198 0.9002835 0.9037659 0.9110001 0.9133722 0.9189118 0.9201817 0.9324013 0.9587701 0.9587745 0.9885166 1.0057665 1.0357114 1.0428337 1.0499601 1.0852339 1.1070930 1.1535029 1.1558826 1.1884099 1.2423376 1.2611657 1.2797730 1.3192776 1.3780024 1.4234843 1.4276923 1.5124485 1.5437333 1.5565686 1.6299849 1.6765172 1.7194462 1.7395074 1.8063862 1.8240682 1.8706304 1.8988323 1.9474091 1.9667629 1.9967885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3579.139 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2236.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 935.723 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.478 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.18519 0.33333 40 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3161551 -3.3161215 -3.3118866 -3.3118511 -3.3015342 -3.3005848 -1.6894211 -1.6747787 -0.7709972 -0.6954685 -0.4998195 -0.4879535 -0.4841573 -0.4703619 -0.4667737 -0.3633215 -0.2130562 -0.1121756 0.2778157 0.3101936 0.3230506 0.3242413 0.3289166 0.3515926 0.3562155 0.3738230 0.3844279 0.3911341 0.4174995 0.4375113 0.4585137 0.5186243 0.5381055 0.5543886 0.5570940 0.5886021 0.6417412 0.7132899 0.7337076 0.7755961 0.8266372 0.8440842 0.8788489 0.8809896 0.8847784 0.8912327 0.8961420 0.8989912 0.9001812 0.9028297 0.9125301 0.9130010 0.9182400 0.9188835 0.9323175 0.9510376 0.9603021 0.9877075 1.0061169 1.0424915 1.0441393 1.0476354 1.0770075 1.1121450 1.1483863 1.1561830 1.1982013 1.2302032 1.2548014 1.2717172 1.3187980 1.3775834 1.4222201 1.4347321 1.5083897 1.5641254 1.5747296 1.6561772 1.6894733 1.7240798 1.7433464 1.7735765 1.8096144 1.8507872 1.9021001 1.9458685 1.9488434 1.9852415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5947.773 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1946.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 998.228 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.727 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.18519 0.41667 41 MATRIX SIZE 1023 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3161551 -3.3161216 -3.3118869 -3.3118501 -3.3015334 -3.3005849 -1.6894191 -1.6747808 -0.7709793 -0.6954738 -0.4998210 -0.4883055 -0.4840472 -0.4703606 -0.4667997 -0.3626970 -0.2135820 -0.1120083 0.2761898 0.3133853 0.3202569 0.3234754 0.3279502 0.3531547 0.3592460 0.3713998 0.3814961 0.3938498 0.4183546 0.4375876 0.4588955 0.5189697 0.5380716 0.5545343 0.5570646 0.5895158 0.6421588 0.7163329 0.7285295 0.7739318 0.8312249 0.8403686 0.8807046 0.8816576 0.8863244 0.8911731 0.8971179 0.9000949 0.9003473 0.9012555 0.9126755 0.9145892 0.9171139 0.9188960 0.9323758 0.9451536 0.9610591 0.9876983 1.0055689 1.0433276 1.0467952 1.0499205 1.0715860 1.1181603 1.1405481 1.1542246 1.2071947 1.2280946 1.2502339 1.2600060 1.3180534 1.3774306 1.4216474 1.4400851 1.5050251 1.5699847 1.6089842 1.6638725 1.7072812 1.7263483 1.7469902 1.7558997 1.7982428 1.8183731 1.9046005 1.9398940 1.9460205 1.9757509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5143.074 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2160.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 1028.615 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.981 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.18519 0.50000 42 MATRIX SIZE 1026 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3161556 -3.3161218 -3.3118870 -3.3118503 -3.3015339 -3.3005851 -1.6894184 -1.6747816 -0.7709732 -0.6954767 -0.4998217 -0.4884298 -0.4840118 -0.4703602 -0.4668091 -0.3624683 -0.2137749 -0.1119473 0.2756155 0.3160916 0.3175373 0.3233263 0.3276231 0.3539090 0.3604945 0.3703753 0.3802731 0.3947971 0.4186520 0.4376075 0.4590340 0.5190988 0.5380575 0.5545870 0.5570525 0.5898320 0.6423128 0.7197513 0.7243163 0.7733215 0.8347002 0.8370853 0.8805861 0.8822844 0.8889085 0.8898155 0.8974486 0.9000545 0.9003134 0.9004474 0.9123241 0.9156536 0.9167730 0.9187876 0.9322378 0.9427163 0.9612031 0.9877121 1.0052004 1.0437870 1.0466847 1.0519673 1.0696033 1.1219743 1.1360346 1.1529200 1.2079810 1.2356630 1.2485748 1.2500860 1.3178923 1.3773986 1.4214502 1.4421110 1.5036700 1.5721906 1.6283655 1.6730064 1.6853269 1.7369344 1.7485745 1.7783135 1.7822924 1.7937297 1.9055832 1.9368326 1.9465832 1.9717956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1062.497 Mflops Seclr4(Backtransform (CPU)) : 0.060 370.620 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.22222 0.00000 43 MATRIX SIZE 1017 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3159873 -3.3159405 -3.3120747 -3.3120266 -3.3014951 -3.3006188 -1.6883163 -1.6748475 -0.7718881 -0.7062536 -0.4981291 -0.4893085 -0.4821227 -0.4710697 -0.4607150 -0.3640210 -0.2060896 -0.1133102 0.2912632 0.2998945 0.3293480 0.3309580 0.3382662 0.3438044 0.3540529 0.3710765 0.3853489 0.3902189 0.4138585 0.4349095 0.4590607 0.5152342 0.5324054 0.5475284 0.5494672 0.5834159 0.6484840 0.7070014 0.7317267 0.7751850 0.8206411 0.8540913 0.8722291 0.8830869 0.8852300 0.8859527 0.8899373 0.8941298 0.9005304 0.9022099 0.9110493 0.9125513 0.9190553 0.9254891 0.9388250 0.9609410 0.9835275 0.9925795 0.9982569 1.0067260 1.0377138 1.0666305 1.0916004 1.1237578 1.1332473 1.1676234 1.2084196 1.2751283 1.2783266 1.2923384 1.2953285 1.3720474 1.4048220 1.4378195 1.5028942 1.5283951 1.5596679 1.5617857 1.6586723 1.7209177 1.7561026 1.8730385 1.8887707 1.8904908 1.8905383 1.9608125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1069.324 Mflops Seclr4(Backtransform (CPU)) : 0.060 368.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.22222 0.08333 44 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3159883 -3.3159407 -3.3120739 -3.3120260 -3.3014954 -3.3006185 -1.6883155 -1.6748482 -0.7718840 -0.7062551 -0.4981295 -0.4892362 -0.4822697 -0.4710691 -0.4607055 -0.3638783 -0.2061862 -0.1132945 0.2906820 0.3005571 0.3288703 0.3313672 0.3371465 0.3452648 0.3523090 0.3717468 0.3863067 0.3893160 0.4145972 0.4347558 0.4592252 0.5153102 0.5323929 0.5475610 0.5494482 0.5835759 0.6486855 0.7062799 0.7328611 0.7746285 0.8212164 0.8537649 0.8722340 0.8824607 0.8852533 0.8862692 0.8912773 0.8944324 0.9006005 0.9022554 0.9110913 0.9128481 0.9189970 0.9249612 0.9387168 0.9616460 0.9786437 0.9906040 1.0004353 1.0119638 1.0367413 1.0652501 1.0924049 1.1171160 1.1410297 1.1662942 1.2071437 1.2734438 1.2747749 1.2797167 1.3113829 1.3694834 1.4066831 1.4343205 1.5118019 1.5273677 1.5614678 1.5679970 1.6591300 1.7227297 1.7570843 1.8685609 1.8844016 1.8863128 1.8931302 1.9598011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2178.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1048.299 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.457 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.22222 0.16667 45 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3159887 -3.3159401 -3.3120743 -3.3120261 -3.3014946 -3.3006193 -1.6883140 -1.6748500 -0.7718730 -0.7062595 -0.4981308 -0.4890223 -0.4826882 -0.4710674 -0.4606783 -0.3634889 -0.2064506 -0.1132512 0.2892682 0.3023169 0.3281598 0.3313641 0.3352294 0.3481787 0.3492898 0.3718698 0.3869469 0.3893189 0.4164787 0.4342890 0.4596673 0.5154975 0.5323581 0.5476487 0.5493932 0.5839555 0.6492345 0.7051984 0.7350220 0.7730652 0.8229182 0.8528892 0.8723587 0.8814427 0.8850657 0.8871920 0.8933990 0.8952884 0.9007575 0.9020763 0.9109316 0.9127341 0.9189744 0.9233486 0.9385429 0.9632418 0.9695993 0.9877411 1.0032884 1.0218236 1.0352532 1.0614989 1.0947419 1.1083399 1.1521223 1.1624577 1.2043903 1.2585976 1.2689242 1.2793372 1.3256622 1.3642925 1.4117131 1.4288819 1.5245707 1.5308654 1.5662360 1.5871157 1.6609838 1.7275065 1.7597272 1.8529132 1.8727376 1.8785506 1.8974021 1.9571066 1.9964517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2074.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1037.343 Mflops Seclr4(Backtransform (CPU)) : 0.050 451.687 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.22222 0.25000 46 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3159885 -3.3159406 -3.3120747 -3.3120269 -3.3014939 -3.3006219 -1.6883116 -1.6748527 -0.7718573 -0.7062687 -0.4981324 -0.4886749 -0.4833160 -0.4710660 -0.4606418 -0.3629566 -0.2068136 -0.1131926 0.2875641 0.3048717 0.3274997 0.3295781 0.3334941 0.3479688 0.3514754 0.3702823 0.3837856 0.3934803 0.4189214 0.4334899 0.4602419 0.5157589 0.5323122 0.5477759 0.5493254 0.5843445 0.6500167 0.7054097 0.7361287 0.7709482 0.8254853 0.8512341 0.8730659 0.8807038 0.8849283 0.8879810 0.8945115 0.8972374 0.9006892 0.9014827 0.9116823 0.9126308 0.9190109 0.9209293 0.9383916 0.9602648 0.9647888 0.9856102 1.0044181 1.0315782 1.0350315 1.0568581 1.0986947 1.1004049 1.1566674 1.1594122 1.2046555 1.2432310 1.2629114 1.2789166 1.3337405 1.3604243 1.4185530 1.4256336 1.5206411 1.5533790 1.5729117 1.6162687 1.6662386 1.7336758 1.7635126 1.8258313 1.8571628 1.8660172 1.9018965 1.9537376 1.9672226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5098.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1878.244 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 977.716 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.727 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.22222 0.33333 47 MATRIX SIZE 1023 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3159895 -3.3159425 -3.3120744 -3.3120270 -3.3014940 -3.3006235 -1.6883092 -1.6748553 -0.7718411 -0.7062798 -0.4981343 -0.4882232 -0.4840455 -0.4710643 -0.4606056 -0.3624244 -0.2071780 -0.1131343 0.2860013 0.3080885 0.3252480 0.3276513 0.3321814 0.3488872 0.3547023 0.3676874 0.3804830 0.3973395 0.4214285 0.4324279 0.4607959 0.5160389 0.5322653 0.5479148 0.5492549 0.5845728 0.6508155 0.7075544 0.7351268 0.7688042 0.8286856 0.8486776 0.8754137 0.8802451 0.8847595 0.8884797 0.8955522 0.8988346 0.9004223 0.9008548 0.9127992 0.9132928 0.9183303 0.9188968 0.9381407 0.9520997 0.9653849 0.9848350 1.0036570 1.0371744 1.0394578 1.0530152 1.0937345 1.1043456 1.1495953 1.1587825 1.2115349 1.2319865 1.2569874 1.2758403 1.3361676 1.3589391 1.4244589 1.4255505 1.5164586 1.5782621 1.5798370 1.6448286 1.6820556 1.7380136 1.7682298 1.7928294 1.8414074 1.8439822 1.9055019 1.9433294 1.9508006 1.9889439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5878.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1793.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1014.954 Mflops Seclr4(Backtransform (CPU)) : 0.050 456.879 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.22222 0.41667 48 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3159892 -3.3159425 -3.3120743 -3.3120254 -3.3014922 -3.3006233 -1.6883073 -1.6748572 -0.7718284 -0.7062854 -0.4981350 -0.4877601 -0.4847107 -0.4710629 -0.4605783 -0.3620341 -0.2074456 -0.1130914 0.2849167 0.3118914 0.3207869 0.3273199 0.3313698 0.3507100 0.3573128 0.3650953 0.3777747 0.3999562 0.4235350 0.4312825 0.4611906 0.5162605 0.5322357 0.5480222 0.5492073 0.5846406 0.6514212 0.7108553 0.7325814 0.7672235 0.8318431 0.8461559 0.8788460 0.8800383 0.8848757 0.8881879 0.8966288 0.8992594 0.8994060 0.9014488 0.9133735 0.9153275 0.9160331 0.9187576 0.9382899 0.9460099 0.9651246 0.9853636 1.0022381 1.0401880 1.0444483 1.0510374 1.0891305 1.1105905 1.1426323 1.1546597 1.2137798 1.2345989 1.2527111 1.2685088 1.3364558 1.3586765 1.4240846 1.4308746 1.5131322 1.5850505 1.5997834 1.6667965 1.7119090 1.7297010 1.7686401 1.7727371 1.8140633 1.8291324 1.9078328 1.9289288 1.9490943 1.9803281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1244.812 Mflops Seclr4(Backtransform (CPU)) : 0.050 455.983 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.22222 0.50000 49 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3159893 -3.3159426 -3.3120742 -3.3120249 -3.3014928 -3.3006233 -1.6883067 -1.6748579 -0.7718243 -0.7062866 -0.4981347 -0.4875302 -0.4850146 -0.4710620 -0.4605684 -0.3618916 -0.2075438 -0.1130757 0.2845290 0.3160177 0.3163505 0.3272402 0.3310966 0.3516898 0.3583872 0.3638884 0.3766577 0.4008740 0.4244710 0.4306829 0.4613359 0.5163408 0.5322294 0.5480583 0.5491905 0.5846416 0.6516497 0.7127038 0.7309840 0.7666487 0.8333106 0.8448224 0.8799408 0.8811077 0.8847822 0.8874515 0.8971367 0.8988006 0.8993326 0.9020005 0.9137861 0.9149105 0.9166800 0.9186011 0.9381538 0.9435261 0.9648969 0.9857457 1.0016053 1.0414471 1.0461412 1.0505514 1.0873376 1.1138708 1.1391563 1.1526597 1.2119942 1.2421696 1.2511618 1.2620182 1.3365159 1.3586871 1.4239643 1.4329098 1.5118557 1.5870584 1.6080653 1.6882456 1.7040328 1.7364473 1.7638915 1.7748586 1.7936268 1.8242932 1.9086356 1.9241359 1.9486984 1.9770592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1050.009 Mflops Seclr4(Backtransform (CPU)) : 0.070 315.180 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.25926 0.00000 50 MATRIX SIZE 1013 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3157952 -3.3157351 -3.3122902 -3.3122286 -3.3014481 -3.3006637 -1.6870871 -1.6749946 -0.7726372 -0.7169313 -0.4962349 -0.4921237 -0.4799262 -0.4719367 -0.4538437 -0.3638380 -0.2000064 -0.1141925 0.2942539 0.2979634 0.3316565 0.3359283 0.3411130 0.3440226 0.3556971 0.3663332 0.3854008 0.3916650 0.4114382 0.4364540 0.4611244 0.5124255 0.5259148 0.5414408 0.5426962 0.5811898 0.6568355 0.6973306 0.7277922 0.7670626 0.8249708 0.8560625 0.8720556 0.8823207 0.8827135 0.8867332 0.8911738 0.8950192 0.8998684 0.9012208 0.9113338 0.9116821 0.9195976 0.9265027 0.9446526 0.9661879 0.9833645 0.9885661 0.9980925 1.0010458 1.0320921 1.0806597 1.0832194 1.1314493 1.1522373 1.1619829 1.2367950 1.2638040 1.2800802 1.2914096 1.2961409 1.3675738 1.3960528 1.4362720 1.5120967 1.5390330 1.5584157 1.5758664 1.6430702 1.7394822 1.7816717 1.8615810 1.8924457 1.9117892 1.9276896 1.9696793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2239.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 1493.190 Mflops Seclr4(Backtransform (CPU)) : 0.070 313.316 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.25926 0.08333 51 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3157950 -3.3157349 -3.3122903 -3.3122286 -3.3014482 -3.3006624 -1.6870864 -1.6749952 -0.7726341 -0.7169343 -0.4962353 -0.4920233 -0.4800609 -0.4719362 -0.4538472 -0.3637648 -0.2000229 -0.1142125 0.2942641 0.2982028 0.3316574 0.3360152 0.3399887 0.3454440 0.3530742 0.3673518 0.3845644 0.3928161 0.4122064 0.4362385 0.4612843 0.5124831 0.5259024 0.5414130 0.5427089 0.5810856 0.6570978 0.6973260 0.7290250 0.7666011 0.8252195 0.8559300 0.8718203 0.8817845 0.8828792 0.8868847 0.8920918 0.8955213 0.8999977 0.9012878 0.9114489 0.9118922 0.9195980 0.9259915 0.9444761 0.9667807 0.9817132 0.9825852 0.9985092 1.0080132 1.0321130 1.0780282 1.0841626 1.1291942 1.1562264 1.1609431 1.2316468 1.2664226 1.2764516 1.2785654 1.3133295 1.3636144 1.3977970 1.4356787 1.5202261 1.5377564 1.5620766 1.5775881 1.6448597 1.7405925 1.7828266 1.8585664 1.8923675 1.9097011 1.9225952 1.9689817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2239.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1017.581 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.786 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.25926 0.16667 52 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3157949 -3.3157340 -3.3122900 -3.3122288 -3.3014474 -3.3006633 -1.6870850 -1.6749968 -0.7726291 -0.7169419 -0.4962363 -0.4917372 -0.4804428 -0.4719353 -0.4538554 -0.3635657 -0.2000680 -0.1142676 0.2939947 0.2992922 0.3316523 0.3355853 0.3383613 0.3479396 0.3486790 0.3679245 0.3823621 0.3959338 0.4142207 0.4355775 0.4617111 0.5126185 0.5258636 0.5413400 0.5427406 0.5807401 0.6578369 0.6978395 0.7318967 0.7653230 0.8259923 0.8554579 0.8712780 0.8807571 0.8830990 0.8872329 0.8932834 0.8968685 0.8999077 0.9014160 0.9114504 0.9116948 0.9197943 0.9243983 0.9441778 0.9676955 0.9715352 0.9811081 0.9991838 1.0180788 1.0326070 1.0718201 1.0869393 1.1246702 1.1579189 1.1635215 1.2229127 1.2555404 1.2744016 1.2775540 1.3302539 1.3562592 1.4025583 1.4339241 1.5344015 1.5380275 1.5757067 1.5820377 1.6506153 1.7434076 1.7859115 1.8491366 1.8868234 1.9070120 1.9095586 1.9667272 1.9779976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1088.418 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.145 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.25926 0.25000 53 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3157970 -3.3157350 -3.3122905 -3.3122292 -3.3014471 -3.3006668 -1.6870829 -1.6749992 -0.7726200 -0.7169539 -0.4962381 -0.4913093 -0.4810049 -0.4719339 -0.4538655 -0.3632941 -0.2001299 -0.1143434 0.2932656 0.3015877 0.3314508 0.3328364 0.3369776 0.3467595 0.3506814 0.3667688 0.3794188 0.3999320 0.4168902 0.4344941 0.4622690 0.5128158 0.5258131 0.5412384 0.5427900 0.5801574 0.6588805 0.6996744 0.7347214 0.7635098 0.8271358 0.8543761 0.8710451 0.8796640 0.8835120 0.8872677 0.8939796 0.8981781 0.8993384 0.9013946 0.9114748 0.9121469 0.9192523 0.9216506 0.9436438 0.9619021 0.9671372 0.9813003 0.9990897 1.0266940 1.0340578 1.0652434 1.0917361 1.1196898 1.1532687 1.1662576 1.2196522 1.2406243 1.2687309 1.2830957 1.3398016 1.3526291 1.4090941 1.4325452 1.5299652 1.5550792 1.5877021 1.6024029 1.6614704 1.7466924 1.7903826 1.8318841 1.8685952 1.8926919 1.9084812 1.9502561 1.9632121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2159.367 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 1383.124 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.732 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.25926 0.33333 54 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3157970 -3.3157351 -3.3122905 -3.3122291 -3.3014471 -3.3006668 -1.6870807 -1.6750015 -0.7726106 -0.7169644 -0.4962395 -0.4908259 -0.4816228 -0.4719322 -0.4538717 -0.3630231 -0.2001916 -0.1144190 0.2923981 0.3049783 0.3270428 0.3318488 0.3359564 0.3478585 0.3533775 0.3644460 0.3763627 0.4036020 0.4197054 0.4330837 0.4628155 0.5130347 0.5257671 0.5411405 0.5428522 0.5794468 0.6599610 0.7028341 0.7362276 0.7616470 0.8285296 0.8529890 0.8719724 0.8790804 0.8838980 0.8876421 0.8948838 0.8985201 0.8990219 0.9018866 0.9116897 0.9138531 0.9187990 0.9191480 0.9434673 0.9538018 0.9651119 0.9835399 0.9981705 1.0328730 1.0362438 1.0606307 1.0983840 1.1151567 1.1476416 1.1615970 1.2202141 1.2339597 1.2630445 1.2848969 1.3411335 1.3539304 1.4158584 1.4325216 1.5254866 1.5697333 1.5933748 1.6358693 1.6804041 1.7475706 1.7961406 1.8061668 1.8427100 1.8761652 1.9111339 1.9267352 1.9596049 1.9976515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1772.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1017.692 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.749 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.25926 0.41667 55 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3157968 -3.3157367 -3.3122897 -3.3122273 -3.3014457 -3.3006672 -1.6870789 -1.6750031 -0.7726028 -0.7169721 -0.4962396 -0.4904246 -0.4821240 -0.4719308 -0.4538748 -0.3628247 -0.2002367 -0.1144744 0.2917337 0.3091916 0.3211686 0.3318417 0.3353335 0.3499615 0.3555621 0.3618768 0.3738796 0.4060990 0.4221246 0.4316093 0.4632055 0.5132051 0.5257417 0.5410728 0.5429028 0.5788547 0.6607840 0.7061576 0.7362652 0.7602333 0.8298698 0.8517317 0.8739494 0.8787730 0.8843148 0.8874435 0.8959550 0.8975985 0.8991987 0.9024323 0.9122244 0.9161175 0.9164779 0.9188667 0.9435257 0.9479289 0.9632149 0.9859332 0.9969659 1.0363860 1.0382589 1.0585325 1.1052017 1.1119224 1.1421331 1.1554671 1.2136143 1.2426642 1.2588754 1.2822152 1.3409607 1.3547873 1.4210043 1.4331830 1.5220756 1.5806479 1.5975157 1.6681310 1.7092100 1.7393954 1.7772317 1.8016678 1.8171069 1.8634095 1.9106071 1.9146916 1.9570191 1.9892602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1084.002 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.25926 0.50000 56 MATRIX SIZE 1016 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3157969 -3.3157368 -3.3122894 -3.3122275 -3.3014454 -3.3006673 -1.6870784 -1.6750038 -0.7726003 -0.7169746 -0.4962401 -0.4902644 -0.4823210 -0.4719305 -0.4538751 -0.3627525 -0.2002534 -0.1144950 0.2914880 0.3126035 0.3171444 0.3318458 0.3351234 0.3511338 0.3564682 0.3605707 0.3728641 0.4069692 0.4231961 0.4308621 0.4633456 0.5132695 0.5257296 0.5410460 0.5429225 0.5786201 0.6610915 0.7076630 0.7359813 0.7597034 0.8303633 0.8511959 0.8749819 0.8786513 0.8843041 0.8870414 0.8962913 0.8971637 0.8989600 0.9025387 0.9125757 0.9152692 0.9175148 0.9182211 0.9433597 0.9456502 0.9624178 0.9871365 0.9962560 1.0374928 1.0390225 1.0580175 1.1083373 1.1106458 1.1394775 1.1528512 1.2105285 1.2485079 1.2573104 1.2793406 1.3408963 1.3549391 1.4229463 1.4334618 1.5207719 1.5846645 1.5989724 1.6881412 1.7243007 1.7378985 1.7535257 1.8041405 1.8058951 1.8582752 1.9067720 1.9143780 1.9560584 1.9862317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2303.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1256.283 Mflops Seclr4(Backtransform (CPU)) : 0.050 440.382 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.29630 0.00000 57 MATRIX SIZE 1012 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3155793 -3.3155057 -3.3125299 -3.3124547 -3.3013962 -3.3007131 -1.6857783 -1.6752324 -0.7731832 -0.7271134 -0.4941753 -0.4939113 -0.4788666 -0.4729811 -0.4463190 -0.3654669 -0.1927331 -0.1157307 0.2937405 0.2953559 0.3356431 0.3408012 0.3442967 0.3445345 0.3583907 0.3652253 0.3805378 0.3981172 0.4062930 0.4411667 0.4623926 0.5089794 0.5190790 0.5331408 0.5392658 0.5772792 0.6650955 0.6913383 0.7234663 0.7584458 0.8285771 0.8565485 0.8718097 0.8802193 0.8821571 0.8876042 0.8913512 0.8970401 0.8985267 0.9015807 0.9104260 0.9115232 0.9201177 0.9271514 0.9497251 0.9699116 0.9743761 0.9886012 0.9924468 0.9967578 1.0365957 1.0764196 1.0951696 1.1392493 1.1521741 1.1729296 1.2472532 1.2692047 1.2872022 1.2881151 1.2967021 1.3683698 1.3872370 1.4329712 1.5264243 1.5436329 1.5510083 1.5906448 1.6378486 1.7585057 1.8093396 1.8450690 1.8950712 1.9046568 1.9663358 1.9813352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1043.802 Mflops Seclr4(Backtransform (CPU)) : 0.070 317.588 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.29630 0.08333 58 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3155790 -3.3155056 -3.3125300 -3.3124555 -3.3013961 -3.3007122 -1.6857776 -1.6752330 -0.7731821 -0.7271179 -0.4941755 -0.4938022 -0.4789622 -0.4729813 -0.4463504 -0.3654473 -0.1926881 -0.1157717 0.2942395 0.2951606 0.3357642 0.3407499 0.3429611 0.3461308 0.3554216 0.3665331 0.3797707 0.3992763 0.4069754 0.4409829 0.4625308 0.5090409 0.5190635 0.5331042 0.5392678 0.5769663 0.6654290 0.6918098 0.7247595 0.7581149 0.8285293 0.8566078 0.8714193 0.8801967 0.8814786 0.8879419 0.8920593 0.8973452 0.8987428 0.9016382 0.9105864 0.9116405 0.9202070 0.9265882 0.9494392 0.9694538 0.9746424 0.9834813 0.9892066 1.0052872 1.0367114 1.0776345 1.0914965 1.1393010 1.1515485 1.1750486 1.2405353 1.2670503 1.2805210 1.2867115 1.3119562 1.3639918 1.3887980 1.4363064 1.5315239 1.5466389 1.5494385 1.5920773 1.6402861 1.7588356 1.8106519 1.8430826 1.8931248 1.9052539 1.9602325 1.9813438 1.9960597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2355.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 1502.078 Mflops Seclr4(Backtransform (CPU)) : 0.060 371.252 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.29630 0.16667 59 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3155800 -3.3155057 -3.3125300 -3.3124547 -3.3013945 -3.3007135 -1.6857764 -1.6752343 -0.7731806 -0.7271273 -0.4941755 -0.4934964 -0.4792340 -0.4729801 -0.4464348 -0.3653934 -0.1925646 -0.1158844 0.2946105 0.2957285 0.3360410 0.3399780 0.3417777 0.3480752 0.3507887 0.3673385 0.3777487 0.4023002 0.4087444 0.4404642 0.4629069 0.5091842 0.5190330 0.5330126 0.5392467 0.5760886 0.6663639 0.6933884 0.7280573 0.7571680 0.8284876 0.8566258 0.8708328 0.8802141 0.8802873 0.8883283 0.8928876 0.8984760 0.8985508 0.9019764 0.9101987 0.9119547 0.9202202 0.9252392 0.9488168 0.9666501 0.9731754 0.9769297 0.9905116 1.0141070 1.0371177 1.0812588 1.0832791 1.1385048 1.1498026 1.1781300 1.2308372 1.2519138 1.2829079 1.2886925 1.3259594 1.3594632 1.3931543 1.4407894 1.5403163 1.5454103 1.5616826 1.5957264 1.6479789 1.7592668 1.8141186 1.8371258 1.8849837 1.9067927 1.9463127 1.9693517 1.9795583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2079.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1066.163 Mflops Seclr4(Backtransform (CPU)) : 0.060 371.986 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.29630 0.25000 60 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3155801 -3.3155054 -3.3125294 -3.3124548 -3.3013949 -3.3007146 -1.6857745 -1.6752364 -0.7731770 -0.7271392 -0.4941770 -0.4930528 -0.4796353 -0.4729784 -0.4465454 -0.3653202 -0.1923949 -0.1160395 0.2938861 0.2980842 0.3357965 0.3371468 0.3408580 0.3487822 0.3501922 0.3665121 0.3750455 0.4060865 0.4110018 0.4396783 0.4634102 0.5094005 0.5189847 0.5328804 0.5392344 0.5748249 0.6676759 0.6962455 0.7320370 0.7557890 0.8284016 0.8566092 0.8697780 0.8788349 0.8806912 0.8890344 0.8934704 0.8982731 0.8993634 0.9023999 0.9100262 0.9127547 0.9202784 0.9227690 0.9481751 0.9626497 0.9637596 0.9809212 0.9916108 1.0205243 1.0379611 1.0750410 1.0872952 1.1366489 1.1468775 1.1749742 1.2263326 1.2399945 1.2775950 1.2969305 1.3283076 1.3641825 1.3992242 1.4431183 1.5403272 1.5469684 1.5910613 1.5999443 1.6615924 1.7585464 1.8195786 1.8268996 1.8669055 1.9073756 1.9294621 1.9434951 1.9760998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2198.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1043.802 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.778 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.29630 0.33333 61 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3155797 -3.3155055 -3.3125288 -3.3124544 -3.3013946 -3.3007155 -1.6857726 -1.6752384 -0.7731742 -0.7271509 -0.4941782 -0.4925749 -0.4800737 -0.4729771 -0.4466515 -0.3652479 -0.1922237 -0.1161956 0.2931679 0.3010871 0.3308943 0.3368930 0.3402002 0.3496376 0.3523226 0.3645953 0.3722466 0.4095286 0.4131800 0.4387995 0.4639073 0.5096284 0.5189399 0.5327509 0.5392325 0.5735049 0.6690514 0.6998913 0.7354080 0.7543144 0.8282206 0.8563631 0.8695354 0.8779323 0.8810835 0.8895918 0.8943523 0.8975028 0.8993858 0.9029004 0.9099894 0.9142714 0.9199992 0.9201049 0.9478939 0.9560434 0.9589644 0.9850909 0.9922599 1.0243287 1.0387991 1.0690922 1.0951350 1.1348510 1.1431087 1.1656985 1.2180170 1.2428380 1.2721669 1.3016483 1.3264093 1.3700818 1.4055404 1.4451454 1.5353921 1.5535367 1.6036786 1.6260006 1.6824292 1.7548882 1.8099156 1.8265283 1.8405144 1.9024702 1.9130710 1.9285393 1.9727510 1.9989913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1834.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1181.557 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.749 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.29630 0.41667 62 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3155811 -3.3155073 -3.3125294 -3.3124536 -3.3013945 -3.3007165 -1.6857712 -1.6752398 -0.7731713 -0.7271618 -0.4941792 -0.4921982 -0.4804236 -0.4729762 -0.4467281 -0.3651955 -0.1920975 -0.1163110 0.2926451 0.3041035 0.3259786 0.3370499 0.3398063 0.3513677 0.3540870 0.3624293 0.3699789 0.4118668 0.4147790 0.4380715 0.4642566 0.5098030 0.5189077 0.5326569 0.5392294 0.5724994 0.6700919 0.7031260 0.7374011 0.7531600 0.8280179 0.8559478 0.8699911 0.8774103 0.8811377 0.8899345 0.8948956 0.8963808 0.8991228 0.9031879 0.9098130 0.9165803 0.9178154 0.9195997 0.9476975 0.9506288 0.9563995 0.9885299 0.9921705 1.0261409 1.0395455 1.0656890 1.1023374 1.1340437 1.1393408 1.1568819 1.2094560 1.2515109 1.2680780 1.3022977 1.3254859 1.3723463 1.4103419 1.4472548 1.5317582 1.5590782 1.6062110 1.6580718 1.7111813 1.7467326 1.7820121 1.8173359 1.8332977 1.8953677 1.9002666 1.9248481 1.9705421 1.9973506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2316.868 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1086.032 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.289 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.29630 0.50000 63 MATRIX SIZE 1014 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3155811 -3.3155072 -3.3125292 -3.3124535 -3.3013932 -3.3007165 -1.6857706 -1.6752404 -0.7731704 -0.7271650 -0.4941797 -0.4920536 -0.4805589 -0.4729759 -0.4467551 -0.3651766 -0.1920511 -0.1163532 0.2924557 0.3055687 0.3238245 0.3371084 0.3396753 0.3523229 0.3548298 0.3613454 0.3690587 0.4126859 0.4153681 0.4377845 0.4643850 0.5098732 0.5188956 0.5326253 0.5392327 0.5721247 0.6704839 0.7044559 0.7380191 0.7527240 0.8279024 0.8557645 0.8703623 0.8772079 0.8810569 0.8899970 0.8952509 0.8960595 0.8990462 0.9032979 0.9098740 0.9169307 0.9184263 0.9186021 0.9475352 0.9485723 0.9555059 0.9906906 0.9912424 1.0266745 1.0398744 1.0645812 1.1055447 1.1339880 1.1374851 1.1532591 1.2061877 1.2556335 1.2666000 1.3016522 1.3253798 1.3727312 1.4121560 1.4481517 1.5303985 1.5612703 1.6070945 1.6735724 1.7390396 1.7450764 1.7484558 1.8086849 1.8363799 1.8929041 1.8950747 1.9242358 1.9698530 1.9971379 1.9997564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2197.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 1480.671 Mflops Seclr4(Backtransform (CPU)) : 0.060 371.349 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.33333 0.00000 64 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3153433 -3.3152558 -3.3127896 -3.3127019 -3.3013399 -3.3007685 -1.6844287 -1.6755805 -0.7733769 -0.7365265 -0.4946362 -0.4919947 -0.4788648 -0.4742121 -0.4383181 -0.3688603 -0.1844565 -0.1181516 0.2902576 0.2919751 0.3404660 0.3452287 0.3453868 0.3477495 0.3624962 0.3683237 0.3758454 0.4000376 0.4042429 0.4475564 0.4621928 0.5050765 0.5123263 0.5245848 0.5372189 0.5718112 0.6732605 0.6888703 0.7191768 0.7495504 0.8317576 0.8558500 0.8716144 0.8773479 0.8826999 0.8887091 0.8912507 0.8980789 0.8988814 0.9021153 0.9087175 0.9117326 0.9199574 0.9280774 0.9540202 0.9651458 0.9734086 0.9760268 0.9936405 0.9948118 1.0458886 1.0719715 1.1075239 1.1402493 1.1464235 1.1952067 1.2301620 1.2823199 1.2962918 1.2975305 1.3040752 1.3731686 1.3784707 1.4303532 1.5199669 1.5441105 1.5637623 1.6029869 1.6399733 1.7759751 1.8163735 1.8386115 1.8859635 1.8980929 1.9806945 1.9956576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2205.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1105.529 Mflops Seclr4(Backtransform (CPU)) : 0.060 366.985 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.33333 0.08333 65 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3153425 -3.3152557 -3.3127886 -3.3127018 -3.3013395 -3.3007669 -1.6844281 -1.6755809 -0.7733764 -0.7365298 -0.4945264 -0.4919958 -0.4789184 -0.4742114 -0.4383765 -0.3688783 -0.1843705 -0.1181969 0.2901975 0.2921900 0.3405724 0.3451342 0.3453099 0.3480625 0.3602466 0.3691997 0.3751530 0.4006110 0.4053269 0.4474217 0.4623037 0.5051530 0.5123141 0.5245439 0.5372123 0.5714022 0.6736525 0.6895994 0.7203978 0.7493643 0.8316120 0.8560740 0.8710834 0.8773162 0.8819807 0.8892740 0.8918158 0.8983017 0.8993144 0.9022410 0.9090798 0.9118568 0.9200575 0.9275914 0.9534220 0.9631290 0.9745923 0.9780253 0.9844282 1.0029937 1.0458348 1.0735899 1.1031692 1.1401120 1.1472012 1.1962815 1.2280900 1.2685568 1.2963260 1.3020084 1.3137309 1.3691650 1.3798453 1.4368382 1.5217457 1.5479518 1.5619078 1.6040215 1.6422584 1.7754987 1.8154119 1.8400947 1.8829941 1.8991548 1.9768714 1.9909397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3827.275 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2348.555 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1013.102 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.778 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.33333 0.16667 66 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3153426 -3.3152558 -3.3127886 -3.3127016 -3.3013369 -3.3007679 -1.6844271 -1.6755820 -0.7733780 -0.7365403 -0.4942216 -0.4919966 -0.4790727 -0.4742106 -0.4385365 -0.3689290 -0.1841345 -0.1183221 0.2899632 0.2928800 0.3407955 0.3445464 0.3451427 0.3489170 0.3565029 0.3697051 0.3733224 0.4020961 0.4081216 0.4470235 0.4625919 0.5053374 0.5122823 0.5244303 0.5371770 0.5702728 0.6747563 0.6917143 0.7237071 0.7488065 0.8310466 0.8566318 0.8701429 0.8773293 0.8804076 0.8900849 0.8924249 0.8982591 0.8997748 0.9026334 0.9085539 0.9123326 0.9201692 0.9263780 0.9520845 0.9589160 0.9747190 0.9781273 0.9814362 1.0094137 1.0452365 1.0782904 1.0935870 1.1397398 1.1478118 1.1946012 1.2259067 1.2528134 1.2929516 1.3065321 1.3251484 1.3681002 1.3836459 1.4473456 1.5261791 1.5572229 1.5613043 1.6063464 1.6496701 1.7732933 1.8128487 1.8441349 1.8738132 1.9004994 1.9648246 1.9798052 1.9941374 1.9965308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4891.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2185.625 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1070.046 Mflops Seclr4(Backtransform (CPU)) : 0.050 447.956 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.33333 0.25000 67 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3153423 -3.3152553 -3.3127887 -3.3127011 -3.3013381 -3.3007673 -1.6844255 -1.6755837 -0.7733801 -0.7365537 -0.4937874 -0.4919977 -0.4793052 -0.4742091 -0.4387522 -0.3689992 -0.1838100 -0.1184949 0.2895728 0.2939949 0.3406053 0.3430616 0.3449770 0.3501683 0.3542035 0.3689964 0.3708666 0.4039635 0.4115806 0.4464529 0.4629848 0.5056038 0.5122349 0.5242671 0.5371359 0.5687100 0.6763116 0.6949811 0.7280800 0.7479438 0.8301881 0.8573856 0.8687546 0.8776300 0.8788185 0.8909296 0.8929019 0.8979615 0.9001412 0.9031878 0.9082277 0.9133192 0.9205372 0.9242647 0.9508242 0.9545724 0.9660236 0.9823185 0.9851763 1.0131018 1.0444022 1.0837630 1.0856340 1.1388318 1.1472260 1.1849560 1.2233709 1.2472634 1.2882032 1.3103467 1.3268414 1.3770014 1.3890236 1.4543270 1.5310998 1.5514245 1.5857018 1.6085666 1.6630213 1.7683972 1.8087885 1.8508005 1.8566661 1.8981971 1.9488992 1.9657176 1.9804984 1.9922603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1084.002 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.33333 0.33333 68 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3153427 -3.3152555 -3.3127894 -3.3127016 -3.3013385 -3.3007699 -1.6844240 -1.6755854 -0.7733826 -0.7365683 -0.4933307 -0.4919989 -0.4795629 -0.4742082 -0.4389652 -0.3690704 -0.1834834 -0.1186711 0.2891572 0.2952890 0.3383697 0.3424264 0.3448379 0.3516360 0.3540530 0.3674908 0.3683125 0.4057022 0.4147101 0.4458420 0.4633744 0.5058732 0.5121855 0.5241030 0.5370974 0.5671376 0.6779484 0.6986623 0.7323012 0.7469510 0.8291261 0.8579908 0.8675997 0.8772324 0.8778243 0.8915285 0.8934263 0.8971710 0.8997483 0.9034774 0.9075804 0.9147595 0.9200897 0.9217641 0.9491647 0.9515616 0.9587095 0.9851888 0.9892873 1.0145060 1.0435730 1.0759618 1.0942883 1.1370672 1.1466191 1.1722154 1.2148837 1.2538247 1.2832368 1.3122648 1.3264397 1.3856051 1.3946134 1.4591386 1.5355624 1.5459432 1.6099594 1.6160053 1.6831825 1.7616129 1.7999003 1.8316043 1.8591069 1.8899090 1.9383091 1.9509534 1.9723506 1.9897387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4877.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2133.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1230.261 Mflops Seclr4(Backtransform (CPU)) : 0.060 372.557 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.33333 0.41667 69 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3153416 -3.3152553 -3.3127885 -3.3127003 -3.3013377 -3.3007697 -1.6844226 -1.6755866 -0.7733830 -0.7365776 -0.4929785 -0.4919993 -0.4797693 -0.4742073 -0.4391184 -0.3691225 -0.1832423 -0.1188014 0.2888492 0.2963711 0.3357738 0.3425126 0.3447497 0.3529729 0.3548927 0.3658969 0.3662453 0.4069376 0.4168395 0.4453756 0.4636663 0.5060927 0.5121539 0.5239914 0.5370875 0.5659856 0.6792070 0.7016580 0.7353189 0.7461555 0.8282983 0.8584123 0.8671943 0.8766129 0.8781627 0.8928104 0.8937214 0.8961479 0.8996290 0.9038776 0.9074036 0.9167900 0.9197542 0.9198555 0.9477787 0.9505631 0.9538958 0.9868255 0.9927380 1.0148373 1.0433044 1.0710520 1.1016725 1.1350215 1.1478551 1.1608240 1.2078140 1.2614698 1.2794853 1.3130361 1.3264125 1.3893150 1.3989187 1.4631175 1.5390795 1.5420531 1.6106979 1.6430213 1.7101805 1.7559476 1.7788052 1.8086099 1.8673752 1.8813030 1.9351216 1.9386666 1.9688924 1.9895389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2275.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1058.597 Mflops Seclr4(Backtransform (CPU)) : 0.050 447.068 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.33333 0.50000 70 MATRIX SIZE 1008 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3153423 -3.3152568 -3.3127885 -3.3127003 -3.3013356 -3.3007705 -1.6844222 -1.6755870 -0.7733830 -0.7365826 -0.4928455 -0.4919999 -0.4798492 -0.4742071 -0.4391748 -0.3691422 -0.1831536 -0.1188494 0.2887346 0.2968016 0.3347448 0.3425698 0.3447194 0.3535540 0.3554023 0.3651547 0.3654020 0.4073833 0.4175895 0.4451973 0.4637676 0.5061701 0.5121398 0.5239513 0.5370848 0.5655651 0.6796769 0.7028209 0.7363924 0.7458317 0.8279458 0.8584956 0.8671026 0.8764733 0.8782055 0.8935587 0.8940148 0.8954058 0.8995633 0.9038953 0.9072029 0.9183880 0.9188466 0.9192133 0.9472140 0.9502711 0.9521941 0.9872514 0.9940193 1.0148837 1.0432991 1.0692681 1.1047968 1.1339559 1.1515505 1.1533571 1.2052459 1.2646056 1.2781074 1.3133092 1.3263415 1.3900146 1.4005276 1.4647815 1.5404804 1.5406149 1.6108587 1.6544554 1.7362257 1.7503611 1.7563843 1.7996540 1.8711676 1.8781636 1.9334269 1.9346591 1.9678918 1.9900029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2266.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1448.043 Mflops Seclr4(Backtransform (CPU)) : 0.060 364.153 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.37037 0.00000 71 MATRIX SIZE 1014 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3150867 -3.3149890 -3.3130628 -3.3129654 -3.3012788 -3.3008273 -1.6830767 -1.6760549 -0.7730545 -0.7449733 -0.4943510 -0.4897453 -0.4798046 -0.4756312 -0.4299554 -0.3738276 -0.1754646 -0.1216592 0.2856505 0.2880822 0.3448723 0.3466181 0.3489200 0.3513125 0.3679104 0.3716136 0.3746499 0.3934770 0.4098944 0.4549117 0.4598940 0.5010884 0.5061938 0.5158199 0.5365650 0.5653459 0.6813430 0.6893027 0.7150608 0.7405593 0.8348881 0.8546484 0.8707921 0.8741766 0.8839581 0.8907221 0.8911985 0.8990951 0.9007844 0.9024064 0.9075679 0.9119626 0.9196949 0.9285465 0.9549896 0.9580374 0.9665458 0.9752269 0.9918356 0.9955711 1.0574698 1.0705232 1.1152611 1.1275260 1.1527262 1.2131193 1.2205086 1.2787495 1.2945197 1.3073637 1.3377510 1.3698246 1.3807821 1.4285114 1.4959616 1.5629588 1.5766632 1.6120164 1.6441142 1.7750120 1.7885027 1.8692161 1.8766143 1.9003302 1.9419264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1118.690 Mflops Seclr4(Backtransform (CPU)) : 0.050 438.709 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.37037 0.08333 72 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3150874 -3.3149891 -3.3130632 -3.3129658 -3.3012791 -3.3008260 -1.6830763 -1.6760553 -0.7730560 -0.7449775 -0.4942461 -0.4897458 -0.4798221 -0.4756310 -0.4300353 -0.3738731 -0.1753571 -0.1216937 0.2853871 0.2882326 0.3449358 0.3468501 0.3488758 0.3513018 0.3668901 0.3709998 0.3747140 0.3939499 0.4108190 0.4547935 0.4599503 0.5011739 0.5061854 0.5157652 0.5365501 0.5649365 0.6817784 0.6900872 0.7161597 0.7405155 0.8346022 0.8548538 0.8704344 0.8742205 0.8830431 0.8909666 0.8913903 0.8989916 0.9008002 0.9025988 0.9075989 0.9120872 0.9196772 0.9283511 0.9542029 0.9549694 0.9698594 0.9764331 0.9850352 1.0004256 1.0566981 1.0724877 1.1107322 1.1279639 1.1532996 1.2100656 1.2233433 1.2684874 1.3006978 1.3063367 1.3418202 1.3709419 1.3773206 1.4371659 1.4980509 1.5649394 1.5745637 1.6125045 1.6460680 1.7750501 1.7868091 1.8707903 1.8732655 1.9003917 1.9409988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4280.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2282.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1070.046 Mflops Seclr4(Backtransform (CPU)) : 0.060 364.812 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.37037 0.16667 73 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3150867 -3.3149890 -3.3130636 -3.3129648 -3.3012764 -3.3008258 -1.6830755 -1.6760560 -0.7730601 -0.7449872 -0.4939558 -0.4897462 -0.4798732 -0.4756299 -0.4302528 -0.3739974 -0.1750622 -0.1217889 0.2848311 0.2884762 0.3450978 0.3475195 0.3486987 0.3512869 0.3647608 0.3693662 0.3744670 0.3951606 0.4132026 0.4544742 0.4601189 0.5014065 0.5061645 0.5156319 0.5365138 0.5638260 0.6830075 0.6923061 0.7191736 0.7403691 0.8338986 0.8556947 0.8696824 0.8742860 0.8814321 0.8918797 0.8919793 0.8991217 0.9009182 0.9031135 0.9068929 0.9127960 0.9198525 0.9279691 0.9495953 0.9532948 0.9754290 0.9764679 0.9796880 1.0039948 1.0548190 1.0782423 1.1005213 1.1290586 1.1534549 1.2010176 1.2286336 1.2574804 1.3035596 1.3041297 1.3474727 1.3740717 1.3793120 1.4519880 1.5045284 1.5693425 1.5722253 1.6131517 1.6525677 1.7736986 1.7831288 1.8632480 1.8757613 1.8995416 1.9375169 1.9864294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2253.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1105.529 Mflops Seclr4(Backtransform (CPU)) : 0.060 371.252 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.37037 0.25000 74 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3150858 -3.3149880 -3.3130643 -3.3129658 -3.3012779 -3.3008256 -1.6830743 -1.6760575 -0.7730667 -0.7450031 -0.4935471 -0.4897481 -0.4799583 -0.4756290 -0.4305498 -0.3741685 -0.1746571 -0.1219222 0.2842836 0.2885759 0.3452531 0.3483300 0.3485173 0.3513282 0.3628443 0.3671448 0.3736137 0.3966677 0.4161483 0.4540143 0.4603490 0.5017339 0.5061203 0.5154398 0.5364674 0.5623035 0.6847432 0.6955076 0.7232708 0.7400654 0.8328631 0.8567429 0.8679042 0.8745463 0.8793168 0.8919594 0.8927655 0.8988046 0.9009025 0.9036402 0.9062383 0.9137493 0.9201013 0.9262706 0.9446721 0.9520020 0.9683904 0.9798863 0.9846667 1.0049671 1.0520447 1.0863985 1.0894832 1.1300808 1.1519783 1.1883054 1.2266822 1.2588174 1.2995694 1.3038230 1.3482389 1.3785208 1.3912113 1.4627775 1.5134165 1.5629227 1.5876220 1.6130434 1.6644899 1.7677693 1.7807211 1.8458434 1.8836709 1.8937212 1.9319197 1.9734249 1.9991235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1058.025 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.262 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.37037 0.33333 75 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3150863 -3.3149883 -3.3130643 -3.3129647 -3.3012776 -3.3008275 -1.6830730 -1.6760587 -0.7730723 -0.7450180 -0.4931225 -0.4897490 -0.4800587 -0.4756283 -0.4308452 -0.3743401 -0.1742488 -0.1220592 0.2838967 0.2884934 0.3452419 0.3478894 0.3495368 0.3515987 0.3618185 0.3647976 0.3723814 0.3980687 0.4188233 0.4535411 0.4605930 0.5020727 0.5060703 0.5152411 0.5364390 0.5607934 0.6865733 0.6989025 0.7274379 0.7396409 0.8318689 0.8578651 0.8664981 0.8750611 0.8774699 0.8922257 0.8935832 0.8983852 0.9006577 0.9036139 0.9054362 0.9152250 0.9199890 0.9242282 0.9411814 0.9512066 0.9617560 0.9829335 0.9902063 1.0044141 1.0497520 1.0801781 1.0953486 1.1303607 1.1501763 1.1748865 1.2206171 1.2669392 1.2953872 1.3036607 1.3481699 1.3831733 1.4017343 1.4703350 1.5206333 1.5569970 1.6098670 1.6121051 1.6827712 1.7607682 1.7772561 1.8213269 1.8791951 1.8936025 1.9291500 1.9655139 1.9889278 1.9955847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2103.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1335.710 Mflops Seclr4(Backtransform (CPU)) : 0.050 455.087 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.37037 0.41667 76 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3150869 -3.3149887 -3.3130645 -3.3129650 -3.3012779 -3.3008281 -1.6830720 -1.6760597 -0.7730766 -0.7450292 -0.4928001 -0.4897497 -0.4801437 -0.4756277 -0.4310609 -0.3744671 -0.1739477 -0.1221619 0.2836996 0.2883335 0.3450263 0.3476385 0.3500919 0.3522784 0.3615824 0.3628463 0.3712456 0.3990347 0.4206389 0.4531847 0.4607812 0.5023325 0.5060241 0.5150969 0.5364257 0.5596917 0.6879788 0.7015278 0.7305397 0.7392406 0.8310301 0.8587115 0.8654340 0.8753642 0.8764175 0.8921708 0.8943611 0.8974482 0.9001195 0.9035994 0.9049047 0.9168558 0.9194390 0.9222832 0.9391560 0.9506468 0.9574037 0.9847998 0.9944500 1.0035629 1.0483617 1.0737543 1.1025384 1.1299421 1.1501826 1.1631633 1.2163957 1.2729815 1.2921746 1.3049457 1.3482537 1.3867545 1.4064418 1.4761267 1.5249923 1.5527335 1.6110079 1.6301690 1.7069428 1.7580769 1.7665825 1.7962584 1.8624289 1.9033950 1.9301289 1.9608256 1.9773645 1.9902271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2266.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1103.271 Mflops Seclr4(Backtransform (CPU)) : 0.050 452.406 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.37037 0.50000 77 MATRIX SIZE 1014 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3150870 -3.3149902 -3.3130638 -3.3129647 -3.3012763 -3.3008284 -1.6830716 -1.6760600 -0.7730781 -0.7450336 -0.4926791 -0.4897502 -0.4801773 -0.4756277 -0.4311402 -0.3745135 -0.1738368 -0.1221996 0.2836454 0.2882538 0.3448867 0.3475807 0.3502182 0.3527158 0.3616101 0.3620283 0.3707658 0.3993854 0.4212818 0.4530537 0.4608528 0.5024336 0.5060075 0.5150494 0.5364300 0.5592933 0.6885130 0.7025059 0.7316793 0.7390681 0.8307761 0.8590534 0.8651094 0.8755211 0.8762345 0.8923632 0.8950846 0.8969123 0.9001034 0.9035898 0.9046105 0.9181226 0.9187830 0.9216284 0.9386775 0.9505444 0.9559533 0.9854528 0.9960218 1.0032459 1.0480323 1.0714402 1.1054710 1.1295572 1.1524535 1.1565744 1.2150497 1.2749809 1.2910071 1.3059198 1.3482854 1.3881043 1.4074124 1.4784863 1.5265376 1.5512120 1.6105392 1.6383212 1.7286073 1.7467553 1.7617967 1.7852372 1.8552343 1.9079294 1.9311104 1.9591263 1.9721201 1.9889389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2068.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1082.029 Mflops Seclr4(Backtransform (CPU)) : 0.060 367.031 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.40741 0.00000 78 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3148154 -3.3147091 -3.3133498 -3.3132438 -3.3012157 -3.3008891 -1.6817594 -1.6766675 -0.7720547 -0.7523297 -0.4931807 -0.4874736 -0.4815171 -0.4772373 -0.4213389 -0.3801041 -0.1661092 -0.1263946 0.2815087 0.2841638 0.3482397 0.3484200 0.3516263 0.3545046 0.3684263 0.3741287 0.3818756 0.3870121 0.4153908 0.4550711 0.4628817 0.4975950 0.5011702 0.5068953 0.5372464 0.5586151 0.6894067 0.6917385 0.7111541 0.7316073 0.8379553 0.8527738 0.8695738 0.8710051 0.8855671 0.8909302 0.8927048 0.8998863 0.9020397 0.9029192 0.9072580 0.9121784 0.9186066 0.9282140 0.9482895 0.9518242 0.9663003 0.9757622 0.9908226 0.9949678 1.0698988 1.0721766 1.1150101 1.1171349 1.1583114 1.1988268 1.2474765 1.2774661 1.2911498 1.3170331 1.3612491 1.3626391 1.3897495 1.4225930 1.4858935 1.5786556 1.5889308 1.6171056 1.6483847 1.7307331 1.7928091 1.8787345 1.8985899 1.9004388 1.9037721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 1387.200 Mflops Seclr4(Backtransform (CPU)) : 0.050 447.372 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.40741 0.08333 79 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3148156 -3.3147088 -3.3133505 -3.3132442 -3.3012159 -3.3008872 -1.6817590 -1.6766677 -0.7720566 -0.7523335 -0.4930841 -0.4874739 -0.4815047 -0.4772372 -0.4214319 -0.3801686 -0.1659974 -0.1264059 0.2811825 0.2841217 0.3484612 0.3484897 0.3516679 0.3544983 0.3679110 0.3739016 0.3816000 0.3873681 0.4160402 0.4550729 0.4627776 0.4976941 0.5011745 0.5068327 0.5372287 0.5582759 0.6898626 0.6924785 0.7120799 0.7317129 0.8377062 0.8530750 0.8693368 0.8711559 0.8848115 0.8910577 0.8928916 0.8998472 0.9016658 0.9029938 0.9070362 0.9124041 0.9186059 0.9280058 0.9460951 0.9515235 0.9686411 0.9770011 0.9859243 0.9973740 1.0685671 1.0744510 1.1129054 1.1160170 1.1582857 1.1975728 1.2478274 1.2710699 1.2949082 1.3162832 1.3620822 1.3645894 1.3873220 1.4333937 1.4875768 1.5799217 1.5867104 1.6169074 1.6501147 1.7310787 1.7902243 1.8709548 1.8997530 1.9024283 1.9059961 1.9976707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1062.497 Mflops Seclr4(Backtransform (CPU)) : 0.060 370.620 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.40741 0.16667 80 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3148159 -3.3147091 -3.3133501 -3.3132429 -3.3012133 -3.3008877 -1.6817585 -1.6766682 -0.7720631 -0.7523439 -0.4928178 -0.4874741 -0.4814721 -0.4772363 -0.4216844 -0.3803456 -0.1656912 -0.1264380 0.2804356 0.2838510 0.3487262 0.3490979 0.3517700 0.3544930 0.3665163 0.3733522 0.3808298 0.3882936 0.4177491 0.4550838 0.4625007 0.4979682 0.5011826 0.5066717 0.5371800 0.5573503 0.6911431 0.6945247 0.7146265 0.7319540 0.8371551 0.8539710 0.8686892 0.8714097 0.8830373 0.8912934 0.8934376 0.9001260 0.9013452 0.9034632 0.9060684 0.9131906 0.9187503 0.9283243 0.9414884 0.9506081 0.9736960 0.9785191 0.9802773 0.9982545 1.0651099 1.0807499 1.1028087 1.1185111 1.1571362 1.1921414 1.2454381 1.2683322 1.2966155 1.3142036 1.3642787 1.3644300 1.3940703 1.4520006 1.4933437 1.5811699 1.5845727 1.6157521 1.6559940 1.7317952 1.7830183 1.8553687 1.8977757 1.9084932 1.9095359 1.9845989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1064.304 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.164 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.40741 0.25000 81 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3148152 -3.3147082 -3.3133500 -3.3132429 -3.3012134 -3.3008872 -1.6817575 -1.6766693 -0.7720724 -0.7523581 -0.4924456 -0.4874751 -0.4814372 -0.4772355 -0.4220293 -0.3805884 -0.1652703 -0.1264852 0.2796480 0.2832286 0.3491656 0.3500738 0.3518759 0.3545522 0.3645552 0.3727273 0.3797249 0.3894431 0.4199108 0.4551137 0.4621062 0.4983540 0.5011738 0.5064475 0.5371285 0.5560915 0.6929609 0.6974026 0.7181516 0.7322144 0.8365026 0.8551084 0.8674519 0.8718934 0.8808097 0.8910976 0.8942925 0.9001018 0.9011921 0.9035742 0.9051869 0.9141640 0.9191244 0.9282516 0.9364720 0.9496311 0.9712609 0.9787332 0.9853159 0.9970096 1.0606288 1.0891905 1.0913458 1.1214133 1.1541133 1.1820016 1.2393267 1.2752843 1.2959667 1.3112158 1.3621792 1.3677580 1.4078150 1.4663719 1.5037622 1.5743403 1.5947767 1.6133419 1.6668836 1.7322644 1.7730093 1.8359264 1.8883150 1.9107688 1.9180330 1.9719482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2134.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 1133.527 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.457 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.40741 0.33333 82 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3148149 -3.3147076 -3.3133506 -3.3132423 -3.3012143 -3.3008887 -1.6817566 -1.6766702 -0.7720816 -0.7523735 -0.4920629 -0.4874751 -0.4814108 -0.4772348 -0.4223755 -0.3808325 -0.1648461 -0.1265359 0.2790882 0.2823537 0.3497936 0.3511897 0.3518967 0.3548125 0.3623509 0.3722286 0.3785416 0.3905081 0.4219058 0.4551667 0.4617065 0.4987669 0.5011419 0.5062267 0.5370833 0.5548410 0.6948677 0.7003636 0.7217386 0.7323851 0.8359690 0.8564993 0.8661106 0.8725449 0.8786677 0.8907943 0.8948003 0.9002788 0.9012615 0.9037317 0.9039678 0.9155980 0.9193658 0.9273817 0.9325166 0.9490046 0.9652014 0.9826605 0.9908527 0.9949299 1.0565815 1.0812532 1.0978898 1.1236367 1.1505553 1.1698962 1.2350930 1.2816912 1.2981060 1.3080479 1.3611285 1.3712759 1.4184831 1.4754539 1.5151463 1.5681021 1.6103894 1.6105367 1.6830682 1.7323472 1.7639762 1.8124340 1.8697421 1.9103347 1.9299271 1.9639788 1.9912280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 994.678 Mflops Seclr4(Backtransform (CPU)) : 0.050 449.916 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.40741 0.41667 83 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3148148 -3.3147076 -3.3133514 -3.3132424 -3.3012146 -3.3008889 -1.6817559 -1.6766709 -0.7720882 -0.7523850 -0.4917749 -0.4874756 -0.4813981 -0.4772345 -0.4226289 -0.3810122 -0.1645334 -0.1265754 0.2788586 0.2815206 0.3504809 0.3517587 0.3520511 0.3555055 0.3602354 0.3719318 0.3776170 0.3912369 0.4232724 0.4552247 0.4614108 0.4990949 0.5010916 0.5060628 0.5370614 0.5539310 0.6963362 0.7025989 0.7244206 0.7324351 0.8356062 0.8575964 0.8649317 0.8730019 0.8773693 0.8903719 0.8951079 0.9002162 0.9009048 0.9029407 0.9036567 0.9170069 0.9190022 0.9257370 0.9310189 0.9485224 0.9612898 0.9851952 0.9932169 0.9952305 1.0540819 1.0740778 1.1045826 1.1247442 1.1489639 1.1590468 1.2331886 1.2829429 1.3038152 1.3056138 1.3608520 1.3739854 1.4232168 1.4812465 1.5234469 1.5636165 1.6078853 1.6254555 1.7030963 1.7322164 1.7595691 1.7868797 1.8494157 1.9087147 1.9413101 1.9608006 1.9838632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1080.110 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.145 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.40741 0.50000 84 MATRIX SIZE 1020 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3148148 -3.3147068 -3.3133524 -3.3132435 -3.3012164 -3.3008886 -1.6817557 -1.6766711 -0.7720904 -0.7523891 -0.4916679 -0.4874763 -0.4813947 -0.4772342 -0.4227211 -0.3810782 -0.1644187 -0.1265908 0.2788362 0.2811524 0.3508806 0.3515759 0.3523422 0.3561929 0.3590569 0.3718363 0.3772687 0.3914946 0.4237482 0.4552494 0.4612991 0.4992205 0.5010653 0.5059986 0.5370548 0.5536013 0.6968868 0.7034285 0.7254221 0.7324473 0.8355956 0.8577191 0.8643452 0.8733488 0.8769733 0.8898044 0.8951392 0.9005110 0.9006920 0.9025285 0.9036375 0.9177849 0.9187663 0.9246111 0.9305411 0.9485497 0.9599358 0.9859773 0.9925194 0.9968532 1.0533427 1.0715688 1.1070964 1.1249960 1.1503817 1.1529805 1.2327465 1.2828390 1.3046644 1.3065780 1.3608189 1.3750159 1.4242342 1.4833369 1.5266068 1.5619598 1.6069304 1.6312761 1.7191946 1.7274197 1.7622205 1.7703686 1.8399807 1.9078421 1.9465303 1.9603914 1.9817868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5113.056 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2191.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 1022.611 Mflops Seclr4(Backtransform (CPU)) : 0.050 445.645 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.44444 0.00000 85 MATRIX SIZE 1024 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3145313 -3.3144191 -3.3136456 -3.3135334 -3.3011511 -3.3009528 -1.6805100 -1.6774239 -0.7702217 -0.7585259 -0.4913048 -0.4852252 -0.4837826 -0.4790202 -0.4125975 -0.3873947 -0.1567690 -0.1324008 0.2787502 0.2807961 0.3502378 0.3511030 0.3532065 0.3559488 0.3677547 0.3803494 0.3808621 0.3870700 0.4217691 0.4478738 0.4712823 0.4952370 0.4975023 0.4978945 0.5392119 0.5522818 0.6953201 0.6975206 0.7073347 0.7227864 0.8411232 0.8504754 0.8684152 0.8685824 0.8872557 0.8904376 0.8945863 0.8994003 0.9029785 0.9031061 0.9093075 0.9127841 0.9168936 0.9253514 0.9425999 0.9470043 0.9691275 0.9753775 0.9905923 0.9936282 1.0767396 1.0826057 1.1032725 1.1135009 1.1637084 1.1866200 1.2717502 1.2841476 1.2867193 1.3263698 1.3526950 1.3651329 1.3984086 1.4130091 1.5020065 1.5828903 1.5999292 1.6181263 1.6532707 1.6928751 1.7953365 1.8611257 1.8872302 1.9021329 1.9320226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2178.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1094.833 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.273 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.44444 0.08333 86 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3145312 -3.3144186 -3.3136456 -3.3135333 -3.3011510 -3.3009511 -1.6805097 -1.6774241 -0.7702245 -0.7585300 -0.4912190 -0.4852252 -0.4837462 -0.4790201 -0.4126946 -0.3874733 -0.1566675 -0.1323816 0.2783978 0.2805938 0.3503776 0.3512061 0.3533091 0.3559509 0.3674245 0.3804404 0.3810968 0.3869455 0.4220627 0.4478182 0.4711909 0.4953439 0.4975323 0.4978260 0.5391766 0.5520364 0.6959814 0.6979682 0.7080903 0.7230220 0.8410165 0.8507737 0.8682269 0.8687907 0.8866597 0.8904204 0.8947167 0.8995110 0.9025588 0.9034235 0.9092290 0.9130750 0.9171001 0.9253792 0.9410127 0.9468902 0.9707907 0.9767034 0.9871277 0.9941891 1.0790874 1.0806486 1.1047899 1.1097677 1.1631374 1.1857022 1.2672491 1.2841356 1.2888051 1.3259171 1.3532278 1.3640181 1.3992285 1.4244208 1.5033695 1.5841479 1.5977776 1.6172699 1.6549196 1.6935050 1.7917170 1.8523135 1.8914126 1.9023819 1.9345950 1.9999535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1165.939 Mflops Seclr4(Backtransform (CPU)) : 0.060 372.079 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.44444 0.16667 87 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3145311 -3.3144186 -3.3136449 -3.3135327 -3.3011490 -3.3009514 -1.6805094 -1.6774245 -0.7702331 -0.7585409 -0.4909837 -0.4852253 -0.4836471 -0.4790197 -0.4129602 -0.3876894 -0.1563892 -0.1323305 0.2775280 0.2799502 0.3507652 0.3515378 0.3535751 0.3559663 0.3665337 0.3807042 0.3817062 0.3865399 0.4228642 0.4476760 0.4709396 0.4956298 0.4976104 0.4976408 0.5390740 0.5513665 0.6977932 0.6992173 0.7101770 0.7236325 0.8407891 0.8515479 0.8676946 0.8691550 0.8850508 0.8901995 0.8950355 0.8995476 0.9022190 0.9035883 0.9085194 0.9138627 0.9175588 0.9254540 0.9376619 0.9463572 0.9749391 0.9801243 0.9810088 0.9928354 1.0755591 1.0853562 1.1004981 1.1085891 1.1607257 1.1815270 1.2592352 1.2876968 1.2900040 1.3246421 1.3547002 1.3614089 1.4092571 1.4437806 1.5081421 1.5885356 1.5922894 1.6144540 1.6603213 1.6950267 1.7817889 1.8353482 1.8937138 1.9026734 1.9421051 1.9874225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1062.497 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.930 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.44444 0.25000 88 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3145314 -3.3144192 -3.3136445 -3.3135307 -3.3011486 -3.3009519 -1.6805088 -1.6774250 -0.7702443 -0.7585551 -0.4906574 -0.4852253 -0.4835163 -0.4790190 -0.4133244 -0.3879850 -0.1560072 -0.1322628 0.2765092 0.2789100 0.3513286 0.3521050 0.3539168 0.3560366 0.3653090 0.3810967 0.3824633 0.3858343 0.4239372 0.4474995 0.4705922 0.4960353 0.4973861 0.4976953 0.5389440 0.5504561 0.7003157 0.7009824 0.7130673 0.7244109 0.8407451 0.8528330 0.8669685 0.8696286 0.8828493 0.8896101 0.8954790 0.8997866 0.9018629 0.9034266 0.9074769 0.9150543 0.9180724 0.9251945 0.9341704 0.9455322 0.9746609 0.9801286 0.9850286 0.9898180 1.0691661 1.0894869 1.0935242 1.1132315 1.1560543 1.1731570 1.2535721 1.2870224 1.2974724 1.3228454 1.3568039 1.3599727 1.4227388 1.4602256 1.5175824 1.5853995 1.5977805 1.6100988 1.6701923 1.6966619 1.7686066 1.8165345 1.8859551 1.9011300 1.9536767 1.9739828 1.9993492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1091.348 Mflops Seclr4(Backtransform (CPU)) : 0.070 318.845 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.44444 0.33333 89 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3145311 -3.3144180 -3.3136444 -3.3135297 -3.3011486 -3.3009505 -1.6805082 -1.6774255 -0.7702553 -0.7585689 -0.4903244 -0.4852252 -0.4833893 -0.4790189 -0.4136890 -0.3882822 -0.1556227 -0.1321979 0.2756780 0.2776959 0.3519247 0.3528350 0.3542112 0.3562033 0.3640206 0.3815585 0.3831625 0.3849325 0.4249766 0.4473515 0.4702427 0.4964746 0.4971258 0.4977504 0.5388282 0.5495552 0.7028245 0.7028922 0.7160093 0.7251538 0.8408477 0.8541707 0.8661273 0.8702869 0.8808725 0.8887880 0.8959592 0.9000163 0.9017293 0.9034049 0.9065429 0.9163105 0.9184185 0.9242936 0.9315139 0.9449237 0.9693770 0.9845354 0.9866189 0.9904831 1.0635613 1.0795404 1.1015518 1.1172320 1.1507155 1.1627058 1.2513371 1.2849591 1.3072884 1.3209294 1.3590332 1.3599585 1.4325758 1.4704243 1.5304209 1.5788912 1.6054060 1.6119640 1.6836812 1.6980767 1.7569248 1.7968560 1.8681703 1.8947272 1.9659008 1.9675830 1.9855592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1066.163 Mflops Seclr4(Backtransform (CPU)) : 0.060 371.986 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.44444 0.41667 90 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3145320 -3.3144167 -3.3136448 -3.3135295 -3.3011485 -3.3009521 -1.6805078 -1.6774258 -0.7702637 -0.7585791 -0.4900757 -0.4852251 -0.4832991 -0.4790186 -0.4139573 -0.3885007 -0.1553399 -0.1321522 0.2752511 0.2766319 0.3523726 0.3535443 0.3543203 0.3564470 0.3629747 0.3820269 0.3836463 0.3840507 0.4257174 0.4472642 0.4699867 0.4968315 0.4969413 0.4977477 0.5387406 0.5489023 0.7042342 0.7048116 0.7182007 0.7256691 0.8411162 0.8551914 0.8653243 0.8709202 0.8794021 0.8880470 0.8959984 0.9000417 0.9015649 0.9033202 0.9057670 0.9175558 0.9186359 0.9229200 0.9300865 0.9446114 0.9657661 0.9843164 0.9875073 0.9947889 1.0598188 1.0726650 1.1074800 1.1197369 1.1472942 1.1535508 1.2509778 1.2833820 1.3151939 1.3194410 1.3603806 1.3607645 1.4370452 1.4755681 1.5416945 1.5743243 1.6019461 1.6258379 1.6945910 1.7024007 1.7525508 1.7767487 1.8483734 1.8860894 1.9636930 1.9787140 1.9804151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2223.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 1016.631 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.625 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.44444 0.50000 91 MATRIX SIZE 1022 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3145318 -3.3144165 -3.3136454 -3.3135305 -3.3011511 -3.3009522 -1.6805077 -1.6774261 -0.7702672 -0.7585840 -0.4899838 -0.4852255 -0.4832672 -0.4790186 -0.4140560 -0.3885806 -0.1552361 -0.1321363 0.2751871 0.2761518 0.3525339 0.3539347 0.3542435 0.3565776 0.3625539 0.3823033 0.3836002 0.3838119 0.4259775 0.4472345 0.4698840 0.4968708 0.4969763 0.4977255 0.5387029 0.5486628 0.7047529 0.7055085 0.7189990 0.7258306 0.8411293 0.8554972 0.8649198 0.8709999 0.8788208 0.8874496 0.8957809 0.8999285 0.9013909 0.9031744 0.9052607 0.9174967 0.9184111 0.9221932 0.9297065 0.9444006 0.9644189 0.9833574 0.9885386 0.9963402 1.0585900 1.0699146 1.1096380 1.1205197 1.1477090 1.1482544 1.2510109 1.2827699 1.3182402 1.3188096 1.3606094 1.3613765 1.4380426 1.4771149 1.5462487 1.5726252 1.6006201 1.6315067 1.6968210 1.7076230 1.7590535 1.7603355 1.8393138 1.8821490 1.9634066 1.9765045 1.9861771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4023.607 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2311.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1114.230 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.681 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.48148 0.00000 92 MATRIX SIZE 1028 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3142397 -3.3141240 -3.3139442 -3.3138275 -3.3010849 -3.3010185 -1.6793571 -1.6783233 -0.7674215 -0.7635458 -0.4889436 -0.4863473 -0.4830420 -0.4809640 -0.4038895 -0.3954116 -0.1478201 -0.1396040 0.2777509 0.2785156 0.3525222 0.3528732 0.3536104 0.3547749 0.3705316 0.3752503 0.3855016 0.3882097 0.4298831 0.4390631 0.4799894 0.4888920 0.4944273 0.4952221 0.5424139 0.5467979 0.6993564 0.7034252 0.7057468 0.7141624 0.8446423 0.8477734 0.8674261 0.8675484 0.8887532 0.8896683 0.8962282 0.8978706 0.9031882 0.9032333 0.9138078 0.9138522 0.9152467 0.9198163 0.9418547 0.9434497 0.9721910 0.9742063 0.9910030 0.9921160 1.0837173 1.0927886 1.0948322 1.1055942 1.1696719 1.1770402 1.2777548 1.2820912 1.3126032 1.3353580 1.3430921 1.3440769 1.4051847 1.4092617 1.5339210 1.5661316 1.6089961 1.6152355 1.6597574 1.6703043 1.8057152 1.8283698 1.8953796 1.9003599 1.9630405 1.9924894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5113.056 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2147.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1052.688 Mflops Seclr4(Backtransform (CPU)) : 0.060 375.740 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.48148 0.08333 93 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3142397 -3.3141237 -3.3139437 -3.3138273 -3.3010848 -3.3010172 -1.6793569 -1.6783233 -0.7674246 -0.7635495 -0.4888711 -0.4862914 -0.4830421 -0.4809634 -0.4039851 -0.3955007 -0.1477398 -0.1395526 0.2774023 0.2782133 0.3525728 0.3530005 0.3537407 0.3547666 0.3704388 0.3753394 0.3856788 0.3883109 0.4299024 0.4389887 0.4799064 0.4888180 0.4945211 0.4952917 0.5423327 0.5466471 0.6999760 0.7040718 0.7061573 0.7144941 0.8447021 0.8479825 0.8674586 0.8676246 0.8882502 0.8894775 0.8964265 0.8980866 0.9031455 0.9033303 0.9137018 0.9142502 0.9155464 0.9196179 0.9410498 0.9431217 0.9736006 0.9755591 0.9888966 0.9911839 1.0859284 1.0922861 1.0946787 1.1024365 1.1688207 1.1761473 1.2747886 1.2814061 1.3133586 1.3352327 1.3425482 1.3442957 1.4095018 1.4173254 1.5352998 1.5674969 1.6070971 1.6137584 1.6612315 1.6713796 1.8010513 1.8225191 1.8965703 1.9007443 1.9663588 1.9964937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2526.686 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1583.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1141.084 Mflops Seclr4(Backtransform (CPU)) : 0.050 447.372 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.48148 0.16667 94 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3142397 -3.3141231 -3.3139434 -3.3138267 -3.3010829 -3.3010168 -1.6793569 -1.6783234 -0.7674344 -0.7635600 -0.4886738 -0.4861384 -0.4830421 -0.4809632 -0.4042465 -0.3957443 -0.1475204 -0.1394131 0.2764877 0.2773631 0.3527094 0.3533747 0.3540934 0.3547446 0.3701947 0.3755702 0.3861491 0.3885328 0.4299665 0.4387950 0.4796777 0.4886105 0.4947720 0.4954644 0.5421046 0.5462255 0.7016654 0.7058497 0.7072904 0.7154100 0.8449170 0.8485554 0.8673474 0.8677717 0.8871643 0.8889594 0.8965162 0.8981183 0.9027552 0.9031600 0.9130555 0.9150281 0.9161275 0.9191655 0.9391154 0.9422655 0.9773044 0.9791673 0.9842046 0.9880204 1.0857006 1.0917684 1.0944079 1.0996497 1.1655740 1.1724536 1.2697740 1.2793851 1.3162061 1.3348662 1.3424389 1.3448558 1.4219190 1.4332420 1.5399649 1.5722243 1.6020578 1.6096285 1.6656689 1.6742444 1.7889168 1.8084541 1.8967608 1.9003684 1.9757640 1.9956503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1906.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1103.321 Mflops Seclr4(Backtransform (CPU)) : 0.050 454.351 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.48148 0.25000 95 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3142396 -3.3141233 -3.3139423 -3.3138267 -3.3010828 -3.3010172 -1.6793567 -1.6783236 -0.7674481 -0.7635750 -0.4884018 -0.4859307 -0.4830425 -0.4809631 -0.4046053 -0.3960790 -0.1472203 -0.1392234 0.2753108 0.2761600 0.3528972 0.3539461 0.3545812 0.3547112 0.3698779 0.3758664 0.3867540 0.3887116 0.4300699 0.4385441 0.4793591 0.4883234 0.4951190 0.4956898 0.5418020 0.5456566 0.7040012 0.7083019 0.7088549 0.7166403 0.8451251 0.8493723 0.8670583 0.8680017 0.8852059 0.8876034 0.8968010 0.8983156 0.9023722 0.9028804 0.9122555 0.9159287 0.9168315 0.9182480 0.9371070 0.9409685 0.9787280 0.9821143 0.9836565 0.9839071 1.0773698 1.0845151 1.0990669 1.1057348 1.1595179 1.1652531 1.2665345 1.2778000 1.3212580 1.3343277 1.3440608 1.3456447 1.4356167 1.4483719 1.5492791 1.5817943 1.5954114 1.6038745 1.6730054 1.6780847 1.7735269 1.7915886 1.8899632 1.8954191 1.9803923 1.9897123 1.9897311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1109.812 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.892 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.48148 0.33333 96 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3142399 -3.3141224 -3.3139415 -3.3138242 -3.3010821 -3.3010170 -1.6793564 -1.6783236 -0.7674595 -0.7635878 -0.4881263 -0.4857225 -0.4830418 -0.4809625 -0.4049646 -0.3964145 -0.1469191 -0.1390343 0.2742179 0.2749089 0.3530955 0.3545972 0.3546817 0.3550745 0.3695806 0.3761406 0.3873559 0.3887297 0.4302005 0.4383195 0.4790484 0.4880371 0.4954852 0.4959036 0.5415139 0.5450908 0.7063909 0.7104757 0.7108047 0.7178820 0.8457761 0.8504078 0.8669397 0.8683176 0.8833357 0.8861448 0.8972791 0.8985939 0.9023918 0.9029303 0.9112487 0.9169183 0.9171982 0.9178425 0.9357545 0.9401293 0.9739775 0.9796832 0.9869055 0.9890635 1.0700169 1.0755021 1.1060373 1.1113184 1.1523949 1.1564658 1.2657200 1.2771888 1.3273829 1.3337958 1.3465094 1.3467892 1.4451593 1.4583333 1.5626173 1.5890919 1.5959770 1.5981237 1.6816173 1.6824475 1.7600432 1.7758143 1.8741087 1.8831502 1.9708661 1.9779235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1059.861 Mflops Seclr4(Backtransform (CPU)) : 0.050 439.512 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.48148 0.41667 97 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3142381 -3.3141207 -3.3139418 -3.3138245 -3.3010839 -3.3010171 -1.6793562 -1.6783237 -0.7674692 -0.7635972 -0.4879225 -0.4855702 -0.4830415 -0.4809622 -0.4052284 -0.3966608 -0.1466980 -0.1388968 0.2734985 0.2739337 0.3532416 0.3546565 0.3551423 0.3554148 0.3693734 0.3763303 0.3878487 0.3885773 0.4303099 0.4381734 0.4788182 0.4878341 0.4957771 0.4960370 0.5413043 0.5446896 0.7081479 0.7116885 0.7126484 0.7187928 0.8464350 0.8513073 0.8666165 0.8686609 0.8819529 0.8849478 0.8972122 0.8987350 0.9023803 0.9030250 0.9106069 0.9162453 0.9178667 0.9183069 0.9348432 0.9397183 0.9707633 0.9768861 0.9903812 0.9930464 1.0649819 1.0694353 1.1109690 1.1150965 1.1470464 1.1491486 1.2660667 1.2770156 1.3325155 1.3333391 1.3471505 1.3492154 1.4496286 1.4631164 1.5750996 1.5845564 1.5939585 1.6100871 1.6835070 1.6908009 1.7535587 1.7635006 1.8558189 1.8684810 1.9676981 1.9728529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2341.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1090.266 Mflops Seclr4(Backtransform (CPU)) : 0.050 438.643 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.48148 0.50000 98 MATRIX SIZE 1010 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3142381 -3.3141206 -3.3139421 -3.3138244 -3.3010843 -3.3010175 -1.6793562 -1.6783238 -0.7674730 -0.7636017 -0.4878474 -0.4855149 -0.4830416 -0.4809624 -0.4053256 -0.3967514 -0.1466170 -0.1388466 0.2732842 0.2735315 0.3532960 0.3546462 0.3553883 0.3555024 0.3693002 0.3764016 0.3881484 0.3883726 0.4303544 0.4381240 0.4787355 0.4877607 0.4958985 0.4960715 0.5412231 0.5445388 0.7087965 0.7121432 0.7133277 0.7191247 0.8466803 0.8517023 0.8665218 0.8687131 0.8814641 0.8845648 0.8972682 0.8986895 0.9023855 0.9030296 0.9102486 0.9158503 0.9183263 0.9185646 0.9344472 0.9394400 0.9696349 0.9758901 0.9916792 0.9945515 1.0632499 1.0671032 1.1128066 1.1164343 1.1456320 1.1456961 1.2663057 1.2769572 1.3331832 1.3345323 1.3473987 1.3501651 1.4507488 1.4644545 1.5803158 1.5829734 1.5924906 1.6161538 1.6838102 1.6941064 1.7555710 1.7556830 1.8474498 1.8617679 1.9673675 1.9717126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1175.655 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.059 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.03704 0.00000 99 MATRIX SIZE 1019 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3165549 -3.3164694 -3.3115126 -3.3114293 -3.3016283 -3.3004953 -1.6919820 -1.6747633 -0.7688625 -0.6645984 -0.5051359 -0.4999998 -0.4782345 -0.4705520 -0.4694405 -0.3783152 -0.2194850 -0.1126912 0.2704224 0.3079559 0.3147791 0.3297902 0.3300593 0.3454554 0.3455062 0.3596086 0.4037503 0.4046012 0.4061290 0.4496976 0.4522507 0.5195218 0.5512093 0.5810602 0.5827591 0.5841071 0.6118161 0.7372431 0.7843416 0.7914581 0.7957613 0.8278650 0.8764273 0.8801253 0.8867414 0.8889036 0.8965442 0.8979495 0.8994997 0.9038735 0.9100059 0.9116798 0.9163588 0.9195193 0.9231569 0.9235576 0.9575199 0.9741288 1.0010682 1.0343809 1.0484294 1.0857469 1.1171389 1.1187169 1.1296700 1.1316701 1.1341184 1.2351961 1.2932719 1.2984801 1.3091491 1.3958928 1.4340150 1.4526545 1.4863364 1.5041470 1.5179466 1.5702594 1.6741668 1.6780333 1.7293355 1.7499743 1.7532886 1.9035793 1.9358669 1.9482661 1.9674568 1.9950261 1.9993093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2223.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1138.627 Mflops Seclr4(Backtransform (CPU)) : 0.070 331.997 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.03704 0.08333 100 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165542 -3.3164692 -3.3115122 -3.3114292 -3.3016278 -3.3004964 -1.6919813 -1.6747642 -0.7688515 -0.6645953 -0.5051545 -0.5000002 -0.4785135 -0.4705229 -0.4694396 -0.3777730 -0.2199607 -0.1124678 0.2690202 0.3084173 0.3146999 0.3285923 0.3288366 0.3470283 0.3472900 0.3609673 0.4035789 0.4037597 0.4054688 0.4500244 0.4525359 0.5198700 0.5512018 0.5810683 0.5836724 0.5841509 0.6118296 0.7349001 0.7804355 0.7945701 0.7954968 0.8274463 0.8761041 0.8801325 0.8873550 0.8896313 0.8966103 0.8979666 0.8995088 0.9039031 0.9096560 0.9112330 0.9171699 0.9200713 0.9229067 0.9244592 0.9570256 0.9746300 1.0022411 1.0295752 1.0490648 1.0915192 1.1156406 1.1162750 1.1289153 1.1347223 1.1353851 1.2301306 1.2915272 1.2958170 1.3061127 1.4023510 1.4360763 1.4551506 1.4854713 1.5037998 1.5078946 1.5886165 1.6743994 1.6781245 1.7281861 1.7485427 1.7513861 1.9034232 1.9344211 1.9460166 1.9588485 1.9970321 1.9996464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5098.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2141.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1151.182 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.727 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.03704 0.16667 101 MATRIX SIZE 1023 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165546 -3.3164689 -3.3115128 -3.3114273 -3.3016242 -3.3005001 -1.6919792 -1.6747666 -0.7688197 -0.6645949 -0.5052072 -0.5000014 -0.4792530 -0.4704534 -0.4694376 -0.3762928 -0.2212634 -0.1118637 0.2654809 0.3094742 0.3144818 0.3260915 0.3262610 0.3506841 0.3515178 0.3645609 0.4013767 0.4022123 0.4045032 0.4508717 0.4532999 0.5208363 0.5511770 0.5811037 0.5842651 0.5863097 0.6118668 0.7285963 0.7741363 0.7945772 0.7985183 0.8264027 0.8753810 0.8801646 0.8893256 0.8914791 0.8972073 0.8986914 0.8996884 0.9043696 0.9096478 0.9104592 0.9182588 0.9210110 0.9223558 0.9274829 0.9556458 0.9755398 1.0061486 1.0197089 1.0508483 1.1018508 1.1080448 1.1136212 1.1328657 1.1386905 1.1399220 1.2172622 1.2861275 1.2888425 1.2971765 1.4183753 1.4407533 1.4617422 1.4811618 1.4995651 1.5037500 1.6233275 1.6755596 1.6787676 1.7244838 1.7442037 1.7458977 1.9028419 1.9319475 1.9380139 1.9426502 1.9998869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3988.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2291.257 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1040.474 Mflops Seclr4(Backtransform (CPU)) : 0.060 389.607 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.03704 0.25000 102 MATRIX SIZE 1025 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165559 -3.3164706 -3.3115121 -3.3114273 -3.3016231 -3.3005016 -1.6919761 -1.6747700 -0.7687744 -0.6646000 -0.5052815 -0.5000039 -0.4802185 -0.4703774 -0.4694360 -0.3742714 -0.2230519 -0.1110524 0.2611587 0.3105786 0.3141928 0.3235665 0.3236383 0.3551392 0.3567793 0.3691968 0.3977892 0.3990445 0.4042788 0.4519497 0.4542702 0.5221988 0.5511440 0.5811421 0.5844345 0.5902481 0.6119115 0.7200798 0.7679601 0.7930021 0.8012214 0.8253347 0.8747729 0.8801242 0.8922273 0.8937520 0.8985652 0.8999702 0.9001524 0.9051374 0.9095797 0.9101263 0.9185943 0.9211099 0.9212759 0.9314341 0.9537302 0.9767415 1.0094247 1.0135497 1.0532999 1.0977697 1.1073313 1.1103537 1.1431454 1.1440097 1.1485542 1.2006852 1.2780524 1.2796332 1.2829519 1.4316734 1.4464297 1.4702844 1.4804029 1.5012256 1.5071962 1.6540256 1.6801606 1.6816103 1.7197607 1.7372672 1.7379465 1.9020622 1.9113443 1.9341415 1.9423951 1.9985516 1.9988125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1029 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1029 128 allocate hpanel 1.0 MB dimensions 1029 128 allocate spanelus 1.0 MB dimensions 1029 128 allocate slen 1.0 MB dimensions 1029 128 allocate x2 1.0 MB dimensions 1029 128 allocate legendre 13.1 MB dimensions 1029 13 128 allocate al,bl (row) 0.3 MB dimensions 1029 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1029 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4539.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2223.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 981.574 Mflops Seclr4(Backtransform (CPU)) : 0.060 392.654 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.03704 0.33333 103 MATRIX SIZE 1029 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165559 -3.3164713 -3.3115122 -3.3114269 -3.3016232 -3.3005022 -1.6919729 -1.6747734 -0.7687293 -0.6645995 -0.5053596 -0.5000055 -0.4811392 -0.4703163 -0.4694339 -0.3722473 -0.2248527 -0.1102552 0.2572694 0.3114573 0.3139077 0.3215308 0.3215660 0.3596122 0.3622433 0.3735978 0.3935316 0.3952697 0.4042258 0.4529429 0.4551806 0.5235924 0.5511108 0.5811795 0.5845973 0.5946815 0.6119556 0.7114947 0.7628674 0.7911777 0.8026346 0.8247657 0.8744330 0.8797316 0.8948794 0.8957386 0.8995840 0.9010593 0.9014699 0.9057552 0.9095861 0.9099075 0.9181480 0.9195696 0.9220133 0.9342085 0.9517224 0.9792360 1.0006933 1.0240233 1.0558408 1.0874399 1.1065849 1.1085611 1.1478373 1.1502267 1.1690625 1.1840122 1.2643716 1.2696642 1.2705983 1.4310326 1.4553247 1.4785222 1.4834099 1.5034107 1.5273877 1.6555527 1.6824993 1.6937467 1.7241918 1.7288378 1.7363274 1.8873115 1.9017192 1.9391424 1.9465585 1.9923298 1.9924589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2414.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1065.072 Mflops Seclr4(Backtransform (CPU)) : 0.060 391.891 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.03704 0.41667 104 MATRIX SIZE 1028 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165557 -3.3164704 -3.3115120 -3.3114259 -3.3016234 -3.3005018 -1.6919706 -1.6747760 -0.7686966 -0.6645990 -0.5054191 -0.5000067 -0.4817891 -0.4702786 -0.4694317 -0.3707615 -0.2261809 -0.1096802 0.2546315 0.3120150 0.3136996 0.3201774 0.3203066 0.3632084 0.3669892 0.3767510 0.3895103 0.3919543 0.4042140 0.4536223 0.4558228 0.5246286 0.5510845 0.5812104 0.5847185 0.5983394 0.6119981 0.7050144 0.7595059 0.7897551 0.8031344 0.8245039 0.8743093 0.8796725 0.8964953 0.8970229 0.9002088 0.9025404 0.9026747 0.9060795 0.9096395 0.9110891 0.9173025 0.9178982 0.9230933 0.9352776 0.9502190 0.9827850 0.9932009 1.0350763 1.0577978 1.0788595 1.1029607 1.1086523 1.1520416 1.1543497 1.1709344 1.1929275 1.2427668 1.2634530 1.2639256 1.4275279 1.4617171 1.4835082 1.4844205 1.5054841 1.5601746 1.6357611 1.6854484 1.6944738 1.7192916 1.7211724 1.7662820 1.8656792 1.9015988 1.9468512 1.9543999 1.9826942 1.9841610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1032 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1032 128 allocate hpanel 1.0 MB dimensions 1032 128 allocate spanelus 1.0 MB dimensions 1032 128 allocate slen 1.0 MB dimensions 1032 128 allocate x2 1.0 MB dimensions 1032 128 allocate legendre 13.1 MB dimensions 1032 13 128 allocate al,bl (row) 0.3 MB dimensions 1032 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1032 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4070.758 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2289.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1077.554 Mflops Seclr4(Backtransform (CPU)) : 0.060 399.384 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.03704 0.50000 105 MATRIX SIZE 1032 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3165574 -3.3164703 -3.3115139 -3.3114264 -3.3016236 -3.3005029 -1.6919698 -1.6747769 -0.7686848 -0.6646002 -0.5054420 -0.5000072 -0.4820222 -0.4702667 -0.4694311 -0.3702174 -0.2266695 -0.1094716 0.2537037 0.3122077 0.3136212 0.3197086 0.3198783 0.3646514 0.3691218 0.3779266 0.3876151 0.3905269 0.4042070 0.4538524 0.4560455 0.5250108 0.5510639 0.5812212 0.5847645 0.5997863 0.6120020 0.7025716 0.7583141 0.7892101 0.8032011 0.8243162 0.8742845 0.8796333 0.8968669 0.8974795 0.9003974 0.9027577 0.9032864 0.9061087 0.9100291 0.9118810 0.9166409 0.9166993 0.9236855 0.9354206 0.9496471 0.9868326 0.9872748 1.0406114 1.0585477 1.0748499 1.1013260 1.1086032 1.1542957 1.1558708 1.1653895 1.2130061 1.2234422 1.2611266 1.2614101 1.4261068 1.4640169 1.4829705 1.4865303 1.5063938 1.5858200 1.6142311 1.6870132 1.6947554 1.7162414 1.7177805 1.7846927 1.8534277 1.9014811 1.9514642 1.9605739 1.9757427 1.9802174 1.9896589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1110.855 Mflops Seclr4(Backtransform (CPU)) : 0.050 456.879 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.07407 0.00000 106 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165478 -3.3163780 -3.3116066 -3.3114394 -3.3016154 -3.3005068 -1.6916300 -1.6747489 -0.7691894 -0.6695072 -0.5057466 -0.4955806 -0.4770333 -0.4731856 -0.4697900 -0.3756132 -0.2185148 -0.1126587 0.2727389 0.3064337 0.3162444 0.3291758 0.3307066 0.3452920 0.3473174 0.3624394 0.4009314 0.4046148 0.4052685 0.4473506 0.4530043 0.5195318 0.5495118 0.5751870 0.5791235 0.5831672 0.6168043 0.7378765 0.7696444 0.7918164 0.7965152 0.8370740 0.8758743 0.8812750 0.8857824 0.8887149 0.8945962 0.8975712 0.8992881 0.9054923 0.9100636 0.9142928 0.9169237 0.9211323 0.9218827 0.9275454 0.9619944 0.9766619 1.0034011 1.0375374 1.0412384 1.0812830 1.1054954 1.1140706 1.1314794 1.1373615 1.1436169 1.2469034 1.2887384 1.2985139 1.3077026 1.4039288 1.4196777 1.4498412 1.4923262 1.5052615 1.5171099 1.5679985 1.6735137 1.6852802 1.7409334 1.7545690 1.7654790 1.8999480 1.9233966 1.9489745 1.9759577 1.9987720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2223.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1054.284 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.625 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.07407 0.08333 107 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165476 -3.3163779 -3.3116071 -3.3114390 -3.3016155 -3.3005081 -1.6916294 -1.6747497 -0.7691793 -0.6695065 -0.5057785 -0.4955936 -0.4772971 -0.4731106 -0.4697881 -0.3751303 -0.2189460 -0.1124617 0.2713703 0.3070575 0.3161578 0.3281880 0.3295208 0.3468703 0.3485565 0.3638038 0.4001693 0.4034116 0.4057024 0.4476606 0.4532367 0.5198372 0.5495033 0.5751929 0.5791742 0.5840286 0.6168294 0.7354952 0.7678196 0.7915013 0.7983426 0.8364867 0.8759305 0.8812795 0.8860065 0.8895177 0.8949823 0.8974761 0.8994112 0.9052648 0.9098075 0.9134994 0.9175594 0.9211618 0.9219525 0.9287863 0.9611050 0.9770185 1.0042572 1.0330700 1.0424933 1.0848849 1.1054160 1.1119306 1.1332452 1.1385192 1.1437982 1.2414462 1.2877813 1.2965733 1.3048938 1.4087609 1.4216290 1.4517867 1.4892765 1.5052265 1.5114993 1.5855806 1.6737986 1.6855316 1.7393184 1.7531629 1.7633798 1.8999971 1.9220073 1.9464659 1.9679302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2178.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1103.321 Mflops Seclr4(Backtransform (CPU)) : 0.070 324.536 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.07407 0.16667 108 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165480 -3.3163779 -3.3116065 -3.3114387 -3.3016121 -3.3005110 -1.6916273 -1.6747520 -0.7691496 -0.6695069 -0.5058676 -0.4956300 -0.4779629 -0.4729485 -0.4697838 -0.3738105 -0.2201264 -0.1119283 0.2679446 0.3085167 0.3159216 0.3259804 0.3270283 0.3501961 0.3519855 0.3673843 0.3979833 0.4009914 0.4059913 0.4484718 0.4538560 0.5206874 0.5494814 0.5752115 0.5793288 0.5864998 0.6168981 0.7293464 0.7633704 0.7908040 0.8021326 0.8350051 0.8759691 0.8811728 0.8875406 0.8915746 0.8958446 0.8981366 0.8995259 0.9054496 0.9097441 0.9123628 0.9179909 0.9213936 0.9219727 0.9320297 0.9586601 0.9779422 1.0071936 1.0241131 1.0458552 1.0900387 1.1012067 1.1104478 1.1396686 1.1417343 1.1448830 1.2284600 1.2831339 1.2915733 1.2966174 1.4206998 1.4257461 1.4564981 1.4834435 1.5064022 1.5095879 1.6208637 1.6749747 1.6863225 1.7350204 1.7476849 1.7574204 1.9000711 1.9195349 1.9423641 1.9471451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1114.129 Mflops Seclr4(Backtransform (CPU)) : 0.070 326.983 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.07407 0.25000 109 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165475 -3.3163775 -3.3116068 -3.3114376 -3.3016114 -3.3005118 -1.6916242 -1.6747554 -0.7691078 -0.6695049 -0.5059936 -0.4956817 -0.4787873 -0.4727897 -0.4697772 -0.3720055 -0.2217470 -0.1112103 0.2637898 0.3101234 0.3156086 0.3235968 0.3245023 0.3537792 0.3568850 0.3719598 0.3946422 0.3977983 0.4061376 0.4494980 0.4546720 0.5218838 0.5494475 0.5752326 0.5795419 0.5901416 0.6169946 0.7214567 0.7580278 0.7895412 0.8061835 0.8328556 0.8758311 0.8809221 0.8904085 0.8939310 0.8971172 0.8995091 0.9002182 0.9060362 0.9097807 0.9113762 0.9181916 0.9210165 0.9223304 0.9358123 0.9553066 0.9798269 1.0103091 1.0171201 1.0504569 1.0898235 1.0936454 1.1114300 1.1441340 1.1463216 1.1553302 1.2127552 1.2752628 1.2831600 1.2847476 1.4267852 1.4328984 1.4628065 1.4853535 1.5072071 1.5191085 1.6578608 1.6780530 1.6885903 1.7292817 1.7364231 1.7488542 1.9002062 1.9105793 1.9296535 1.9415400 1.9979686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3988.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2243.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 970.172 Mflops Seclr4(Backtransform (CPU)) : 0.060 389.607 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.07407 0.33333 110 MATRIX SIZE 1025 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165481 -3.3163786 -3.3116070 -3.3114372 -3.3016111 -3.3005128 -1.6916211 -1.6747587 -0.7690660 -0.6695078 -0.5061249 -0.4957356 -0.4795430 -0.4726739 -0.4697719 -0.3701960 -0.2233785 -0.1105043 0.2600638 0.3114759 0.3152999 0.3215687 0.3225062 0.3572316 0.3622070 0.3762908 0.3905676 0.3943783 0.4062125 0.4504395 0.4554358 0.5231008 0.5494093 0.5752549 0.5797605 0.5941620 0.6170867 0.7138188 0.7531850 0.7878936 0.8094715 0.8307286 0.8756585 0.8805454 0.8935306 0.8959297 0.8985453 0.9002827 0.9015003 0.9065735 0.9101472 0.9102806 0.9175533 0.9196230 0.9229204 0.9385884 0.9517687 0.9821372 1.0039184 1.0234458 1.0550503 1.0806593 1.0916332 1.1115101 1.1464412 1.1501545 1.1741895 1.1981308 1.2652225 1.2675399 1.2774677 1.4234864 1.4415870 1.4702736 1.4879195 1.5109896 1.5421882 1.6666019 1.6861843 1.7020638 1.7222492 1.7305454 1.7399469 1.8845269 1.9009235 1.9326005 1.9448761 1.9906733 1.9960995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1030 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1030 128 allocate hpanel 1.0 MB dimensions 1030 128 allocate spanelus 1.0 MB dimensions 1030 128 allocate slen 1.0 MB dimensions 1030 128 allocate x2 1.0 MB dimensions 1030 128 allocate legendre 13.1 MB dimensions 1030 13 128 allocate al,bl (row) 0.3 MB dimensions 1030 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1030 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4553.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1917.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1079.237 Mflops Seclr4(Backtransform (CPU)) : 0.060 393.417 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.07407 0.41667 111 MATRIX SIZE 1030 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165486 -3.3163788 -3.3116085 -3.3114378 -3.3016115 -3.3005131 -1.6916190 -1.6747613 -0.7690360 -0.6695095 -0.5062247 -0.4957763 -0.4800633 -0.4726070 -0.4697684 -0.3688671 -0.2245811 -0.1099946 0.2575396 0.3124005 0.3150763 0.3201805 0.3212598 0.3599176 0.3669847 0.3794321 0.3865386 0.3915302 0.4062476 0.4510770 0.4559691 0.5240061 0.5493700 0.5752702 0.5799228 0.5974038 0.6171572 0.7082201 0.7498478 0.7865124 0.8116325 0.8290105 0.8755070 0.8803997 0.8953769 0.8971302 0.8997149 0.9018920 0.9022872 0.9066084 0.9091767 0.9115210 0.9166568 0.9179043 0.9233040 0.9400263 0.9489396 0.9853844 0.9966575 1.0325815 1.0585465 1.0720540 1.0895131 1.1110217 1.1483663 1.1534319 1.1834217 1.1995164 1.2451563 1.2610915 1.2721521 1.4199340 1.4471404 1.4763749 1.4866445 1.5150006 1.5762261 1.6484951 1.6899255 1.7048937 1.7124989 1.7301518 1.7623476 1.8558187 1.9015627 1.9403300 1.9520084 1.9806009 1.9894831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1036 allocate HS 8.2 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1036 128 allocate hpanel 1.0 MB dimensions 1036 128 allocate spanelus 1.0 MB dimensions 1036 128 allocate slen 1.0 MB dimensions 1036 128 allocate x2 1.0 MB dimensions 1036 128 allocate legendre 13.2 MB dimensions 1036 13 128 allocate al,bl (row) 0.3 MB dimensions 1036 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1036 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4118.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2316.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 1278.086 Mflops Seclr4(Backtransform (CPU)) : 0.060 398.014 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.07407 0.50000 112 MATRIX SIZE 1036 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165489 -3.3163789 -3.3116091 -3.3114392 -3.3016120 -3.3005135 -1.6916182 -1.6747622 -0.7690251 -0.6695107 -0.5062623 -0.4957915 -0.4802475 -0.4725853 -0.4697674 -0.3683800 -0.2250232 -0.1098095 0.2566513 0.3127418 0.3149951 0.3196731 0.3208379 0.3609670 0.3692359 0.3806563 0.3844994 0.3903420 0.4062572 0.4513008 0.4561582 0.5243411 0.5493521 0.5752703 0.5799819 0.5986639 0.6171801 0.7061472 0.7486520 0.7859778 0.8123790 0.8283156 0.8754477 0.8801952 0.8960137 0.8974068 0.8997971 0.9023265 0.9032329 0.9064718 0.9088277 0.9124605 0.9161003 0.9169394 0.9234895 0.9404608 0.9477955 0.9884810 0.9919699 1.0373016 1.0599443 1.0679409 1.0884256 1.1107593 1.1491843 1.1548040 1.1799953 1.2170312 1.2272335 1.2588006 1.2702305 1.4186016 1.4491217 1.4791599 1.4851309 1.5165946 1.6071281 1.6220910 1.6921429 1.7065171 1.7066091 1.7266818 1.7849663 1.8368685 1.9018518 1.9444428 1.9578244 1.9733751 1.9886765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1062.497 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.930 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.11111 0.00000 113 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165059 -3.3162548 -3.3117339 -3.3114854 -3.3015953 -3.3005254 -1.6910556 -1.6747336 -0.7697142 -0.6769679 -0.5054542 -0.4904860 -0.4771226 -0.4748140 -0.4701087 -0.3719448 -0.2167939 -0.1126295 0.2764662 0.3044598 0.3187795 0.3284398 0.3319075 0.3450626 0.3494647 0.3666078 0.3951857 0.4021740 0.4076379 0.4440290 0.4540244 0.5193400 0.5467014 0.5680467 0.5718581 0.5837060 0.6234540 0.7379301 0.7521120 0.7880384 0.8035180 0.8446655 0.8742614 0.8830322 0.8856807 0.8879235 0.8924342 0.8963588 0.8994443 0.9067216 0.9101567 0.9163874 0.9183301 0.9203118 0.9236823 0.9349228 0.9681127 0.9810583 1.0061214 1.0323483 1.0422776 1.0737983 1.0960995 1.1104438 1.1283261 1.1482868 1.1552001 1.2613584 1.2833832 1.2977508 1.3047589 1.4042533 1.4147917 1.4410885 1.4992928 1.5075325 1.5182195 1.5657516 1.6771355 1.6997953 1.7252396 1.7856839 1.7865655 1.8954309 1.9089607 1.9499751 1.9908458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1082.029 Mflops Seclr4(Backtransform (CPU)) : 0.050 450.801 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.11111 0.08333 114 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165067 -3.3162548 -3.3117348 -3.3114854 -3.3015946 -3.3005259 -1.6910551 -1.6747344 -0.7697049 -0.6769688 -0.5054939 -0.4905459 -0.4771210 -0.4749037 -0.4701067 -0.3715445 -0.2171557 -0.1124728 0.2751671 0.3052587 0.3186658 0.3277293 0.3307635 0.3465493 0.3500698 0.3680273 0.3945242 0.4011867 0.4079523 0.4443030 0.4542065 0.5195869 0.5466903 0.5680632 0.5719057 0.5844774 0.6235005 0.7351329 0.7519769 0.7877123 0.8048387 0.8440289 0.8745347 0.8828392 0.8856350 0.8889804 0.8931504 0.8966626 0.8994724 0.9064472 0.9100236 0.9157618 0.9182879 0.9204774 0.9235652 0.9360695 0.9666530 0.9813341 1.0062892 1.0342009 1.0394467 1.0740128 1.0964054 1.1093522 1.1312923 1.1490220 1.1548058 1.2546272 1.2831148 1.2976647 1.3025553 1.4053901 1.4177033 1.4425057 1.4926985 1.5100608 1.5182552 1.5810603 1.6776801 1.7001933 1.7242960 1.7832612 1.7842729 1.8958097 1.9073509 1.9475803 1.9831298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2178.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 1016.631 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.11111 0.16667 115 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165072 -3.3162551 -3.3117355 -3.3114849 -3.3015929 -3.3005286 -1.6910532 -1.6747367 -0.7696799 -0.6769708 -0.5056036 -0.4907095 -0.4771132 -0.4751444 -0.4701007 -0.3704497 -0.2181465 -0.1120471 0.2719496 0.3071619 0.3183629 0.3259766 0.3283786 0.3495388 0.3522513 0.3716404 0.3926239 0.3987672 0.4085084 0.4450171 0.4546933 0.5202602 0.5466674 0.5680990 0.5720455 0.5866412 0.6236332 0.7289764 0.7502687 0.7868611 0.8082052 0.8424346 0.8753030 0.8824270 0.8860263 0.8913619 0.8940673 0.8972913 0.8996136 0.9061926 0.9098665 0.9145452 0.9180233 0.9205024 0.9238493 0.9387982 0.9627844 0.9821007 1.0073346 1.0317844 1.0405355 1.0740455 1.0924863 1.1101482 1.1386108 1.1505800 1.1553689 1.2408585 1.2786479 1.2939273 1.2981411 1.4084618 1.4234321 1.4462172 1.4879744 1.5128156 1.5219583 1.6147736 1.6790345 1.7010929 1.7217812 1.7747253 1.7776290 1.8968184 1.9038923 1.9431383 1.9617762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5098.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2184.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1026.954 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.727 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.11111 0.25000 116 MATRIX SIZE 1023 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165073 -3.3162553 -3.3117355 -3.3114844 -3.3015921 -3.3005305 -1.6910502 -1.6747399 -0.7696434 -0.6769715 -0.5057581 -0.4909337 -0.4770925 -0.4754668 -0.4700935 -0.3689508 -0.2195064 -0.1114727 0.2680965 0.3093704 0.3179696 0.3238406 0.3259736 0.3521367 0.3564132 0.3761027 0.3897065 0.3956612 0.4089691 0.4459295 0.4553288 0.5212020 0.5466297 0.5681533 0.5722504 0.5897625 0.6238162 0.7222492 0.7466306 0.7854975 0.8125719 0.8399873 0.8760038 0.8820113 0.8879102 0.8939980 0.8952577 0.8985632 0.8999919 0.9065387 0.9101242 0.9130482 0.9177581 0.9202895 0.9241301 0.9418753 0.9577238 0.9837616 1.0085024 1.0261449 1.0473606 1.0730560 1.0842896 1.1130427 1.1438260 1.1509161 1.1642412 1.2258253 1.2710015 1.2830890 1.2935555 1.4108737 1.4271423 1.4523838 1.4907687 1.5174121 1.5336501 1.6545712 1.6810988 1.7025228 1.7184491 1.7585529 1.7673342 1.8968370 1.8989125 1.9369127 1.9432524 1.9971274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4000.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2250.095 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1371.486 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.981 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.03704 0.11111 0.33333 117 MATRIX SIZE 1026 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165071 -3.3162553 -3.3117361 -3.3114851 -3.3015915 -3.3005307 -1.6910473 -1.6747432 -0.7696069 -0.6769730 -0.5059180 -0.4911580 -0.4770547 -0.4757885 -0.4700874 -0.3674466 -0.2208747 -0.1109063 0.2646600 0.3114069 0.3175949 0.3217810 0.3240869 0.3544111 0.3613727 0.3801826 0.3861173 0.3925104 0.4092771 0.4467707 0.4559292 0.5221711 0.5465861 0.5681996 0.5724704 0.5930918 0.6240019 0.7165471 0.7423454 0.7838347 0.8168990 0.8370705 0.8764133 0.8817039 0.8909125 0.8959526 0.8967807 0.8995178 0.9009659 0.9067692 0.9107774 0.9114079 0.9173436 0.9195554 0.9243654 0.9441596 0.9527279 0.9859660 1.0065116 1.0263677 1.0540765 1.0692515 1.0777669 1.1154084 1.1433334 1.1521327 1.1804485 1.2129375 1.2628556 1.2681889 1.2884625 1.4101015 1.4303168 1.4595085 1.4917481 1.5248478 1.5582445 1.6818258 1.6862873 1.7046443 1.7219715 1.7375389 1.7560015 1.8761808 1.9002219 1.9317772 1.9441532 1.9882950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5173.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2361.682 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1089.097 Mflops Seclr4(Backtransform (CPU)) : 0.060 391.891 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.11111 0.41667 118 MATRIX SIZE 1028 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165072 -3.3162554 -3.3117365 -3.3114853 -3.3015919 -3.3005313 -1.6910451 -1.6747456 -0.7695804 -0.6769735 -0.5060385 -0.4913220 -0.4770062 -0.4760343 -0.4700831 -0.3663413 -0.2218824 -0.1104966 0.2623368 0.3129836 0.3173368 0.3201338 0.3229169 0.3561546 0.3660163 0.3817391 0.3837631 0.3899950 0.4094518 0.4473469 0.4563569 0.5228909 0.5465503 0.5682325 0.5726365 0.5956825 0.6241428 0.7127904 0.7389676 0.7824448 0.8204887 0.8341978 0.8764938 0.8814534 0.8935559 0.8973657 0.8985846 0.9000799 0.9017082 0.9061819 0.9099937 0.9125885 0.9169967 0.9185208 0.9241887 0.9453641 0.9489130 0.9888861 1.0019318 1.0311470 1.0589848 1.0630236 1.0751540 1.1166635 1.1417303 1.1533525 1.1929583 1.2105663 1.2487731 1.2583044 1.2848687 1.4080932 1.4333953 1.4651695 1.4899007 1.5306503 1.5937515 1.6676347 1.6908471 1.7039783 1.7242664 1.7460565 1.7556192 1.8434520 1.9020226 1.9362317 1.9496271 1.9774813 1.9967120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1030 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1030 128 allocate hpanel 1.0 MB dimensions 1030 128 allocate spanelus 1.0 MB dimensions 1030 128 allocate slen 1.0 MB dimensions 1030 128 allocate x2 1.0 MB dimensions 1030 128 allocate legendre 13.1 MB dimensions 1030 13 128 allocate al,bl (row) 0.3 MB dimensions 1030 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1030 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6070.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1821.212 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1087.291 Mflops Seclr4(Backtransform (CPU)) : 0.060 393.417 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.11111 0.50000 119 MATRIX SIZE 1030 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165067 -3.3162551 -3.3117368 -3.3114858 -3.3015924 -3.3005311 -1.6910444 -1.6747465 -0.7695708 -0.6769741 -0.5060836 -0.4913818 -0.4769804 -0.4761301 -0.4700819 -0.3659360 -0.2222527 -0.1103475 0.2615200 0.3136494 0.3172507 0.3194281 0.3225229 0.3568297 0.3683448 0.3800020 0.3846510 0.3889232 0.4095083 0.4475472 0.4565110 0.5231583 0.5465343 0.5682421 0.5726982 0.5966665 0.6241932 0.7114873 0.7376797 0.7819098 0.8220481 0.8327962 0.8765236 0.8814231 0.8944410 0.8977739 0.8993162 0.9010735 0.9018399 0.9052349 0.9095494 0.9137916 0.9167214 0.9177612 0.9242302 0.9458394 0.9473369 0.9906035 0.9992472 1.0340901 1.0594268 1.0612375 1.0743912 1.1169968 1.1410576 1.1538219 1.1931460 1.2229333 1.2333705 1.2560654 1.2836128 1.4072296 1.4346530 1.4674694 1.4886861 1.5327536 1.6322447 1.6337172 1.6922598 1.7029022 1.7215409 1.7423442 1.7849114 1.8165396 1.9027816 1.9388828 1.9541719 1.9706127 1.9984161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1062.497 Mflops Seclr4(Backtransform (CPU)) : 0.060 370.620 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.14815 0.00000 120 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164321 -3.3161019 -3.3118944 -3.3115662 -3.3015677 -3.3005505 -1.6902771 -1.6747303 -0.7704045 -0.6861992 -0.5044858 -0.4856920 -0.4815260 -0.4711841 -0.4705346 -0.3681746 -0.2141801 -0.1126521 0.2813281 0.3025134 0.3222465 0.3279489 0.3335762 0.3448757 0.3512890 0.3715087 0.3880641 0.3990121 0.4105832 0.4400316 0.4555067 0.5186896 0.5428122 0.5602548 0.5642591 0.5841457 0.6308934 0.7348888 0.7368492 0.7831944 0.8108247 0.8503644 0.8722225 0.8854178 0.8855251 0.8869933 0.8902926 0.8951663 0.8995604 0.9068187 0.9105027 0.9151788 0.9190566 0.9218786 0.9278827 0.9431252 0.9747733 0.9868343 1.0066718 1.0234359 1.0476490 1.0627858 1.0923535 1.1103650 1.1252274 1.1597950 1.1684197 1.2747279 1.2780526 1.2972588 1.2996308 1.3892436 1.4253857 1.4308553 1.4992866 1.5108485 1.5288801 1.5655404 1.6860877 1.7052295 1.7186160 1.8140279 1.8197750 1.8917575 1.8955795 1.9522181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1092.471 Mflops Seclr4(Backtransform (CPU)) : 0.050 443.870 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.14815 0.08333 121 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164330 -3.3161022 -3.3118944 -3.3115658 -3.3015671 -3.3005512 -1.6902765 -1.6747311 -0.7703967 -0.6862004 -0.5045271 -0.4858490 -0.4814050 -0.4712467 -0.4705312 -0.3678663 -0.2144554 -0.1125436 0.2801488 0.3034274 0.3220616 0.3275706 0.3324905 0.3462525 0.3511793 0.3730688 0.3874736 0.3981085 0.4109513 0.4402334 0.4556610 0.5188620 0.5428110 0.5602898 0.5642876 0.5847671 0.6309756 0.7301054 0.7398632 0.7828353 0.8118816 0.8498929 0.8725152 0.8842846 0.8857083 0.8888264 0.8910066 0.8954682 0.8996539 0.9065909 0.9102649 0.9149657 0.9190196 0.9217007 0.9279181 0.9440099 0.9725619 0.9869767 1.0063700 1.0264960 1.0467981 1.0612284 1.0917126 1.1083313 1.1301219 1.1597101 1.1681209 1.2643392 1.2796834 1.2966598 1.3018759 1.3898657 1.4249430 1.4323256 1.4940146 1.5163137 1.5310090 1.5771197 1.6858990 1.7059020 1.7192041 1.8108126 1.8171460 1.8915193 1.8944322 1.9500574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2172.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 971.993 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.885 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.14815 0.16667 122 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164333 -3.3161021 -3.3118951 -3.3115667 -3.3015658 -3.3005537 -1.6902748 -1.6747332 -0.7703766 -0.6862040 -0.5046422 -0.4862400 -0.4811100 -0.4714166 -0.4705241 -0.3670238 -0.2152096 -0.1122484 0.2772841 0.3056330 0.3215913 0.3264481 0.3302516 0.3488266 0.3519454 0.3768412 0.3858009 0.3958091 0.4117555 0.4407534 0.4560616 0.5193360 0.5427777 0.5603698 0.5643787 0.5864708 0.6312063 0.7243143 0.7407250 0.7818574 0.8147778 0.8482413 0.8732912 0.8835081 0.8854092 0.8912712 0.8923604 0.8960391 0.8997508 0.9062045 0.9102238 0.9145213 0.9184616 0.9208162 0.9280303 0.9460847 0.9671592 0.9871773 1.0063414 1.0325685 1.0447581 1.0585019 1.0868921 1.1080318 1.1393150 1.1587378 1.1688612 1.2495729 1.2751815 1.2910911 1.3058134 1.3912938 1.4237708 1.4365491 1.4926139 1.5223883 1.5372770 1.6066348 1.6851955 1.7075654 1.7207444 1.8013015 1.8074463 1.8883834 1.8950051 1.9455486 1.9796671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4000.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2250.095 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 1028.615 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.981 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.14815 0.25000 123 MATRIX SIZE 1026 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164338 -3.3161022 -3.3118960 -3.3115668 -3.3015651 -3.3005554 -1.6902719 -1.6747363 -0.7703464 -0.6862068 -0.5048028 -0.4867117 -0.4807619 -0.4716436 -0.4705176 -0.3658697 -0.2162445 -0.1118489 0.2739067 0.3083235 0.3210290 0.3246818 0.3280044 0.3502678 0.3553420 0.3810048 0.3834924 0.3928540 0.4125764 0.4414232 0.4565942 0.5200058 0.5427376 0.5604802 0.5645138 0.5888349 0.6315244 0.7197377 0.7385402 0.7804036 0.8190291 0.8457302 0.8745691 0.8831721 0.8857259 0.8928513 0.8945729 0.8974640 0.8998270 0.9061330 0.9104892 0.9137181 0.9177832 0.9200619 0.9279464 0.9481587 0.9609057 0.9879462 1.0070036 1.0347469 1.0470354 1.0567548 1.0786560 1.1109811 1.1450341 1.1565248 1.1754223 1.2350509 1.2679051 1.2822785 1.3053513 1.3925565 1.4228160 1.4427931 1.4954279 1.5308708 1.5499838 1.6442294 1.6853439 1.7097073 1.7228527 1.7831517 1.7925077 1.8820634 1.8974120 1.9407466 1.9558580 1.9967776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3579.139 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2284.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 954.437 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.478 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.14815 0.33333 124 MATRIX SIZE 1024 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164329 -3.3161020 -3.3118960 -3.3115669 -3.3015645 -3.3005558 -1.6902691 -1.6747394 -0.7703161 -0.6862087 -0.5049673 -0.4871338 -0.4804548 -0.4718669 -0.4705126 -0.3647115 -0.2172849 -0.1114535 0.2709151 0.3110491 0.3205233 0.3225019 0.3262713 0.3513911 0.3598626 0.3796870 0.3854015 0.3900292 0.4132219 0.4420534 0.4571028 0.5206961 0.5426930 0.5605926 0.5646707 0.5912330 0.6318523 0.7173403 0.7342996 0.7787400 0.8237634 0.8423997 0.8758791 0.8829871 0.8878538 0.8940367 0.8962438 0.8991510 0.9003366 0.9057531 0.9114825 0.9126480 0.9172819 0.9195786 0.9277705 0.9484243 0.9563243 0.9891666 1.0073837 1.0331741 1.0531484 1.0563232 1.0708766 1.1153757 1.1424021 1.1548754 1.1889089 1.2233689 1.2605022 1.2703381 1.3026801 1.3929456 1.4228294 1.4494341 1.4958583 1.5407764 1.5746348 1.6735088 1.6939498 1.7125151 1.7240768 1.7576975 1.7787159 1.8639300 1.9003118 1.9350380 1.9477491 1.9863734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5098.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2141.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 1005.257 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.727 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.14815 0.41667 125 MATRIX SIZE 1023 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164329 -3.3161026 -3.3118961 -3.3115668 -3.3015645 -3.3005561 -1.6902670 -1.6747416 -0.7702943 -0.6862110 -0.5050904 -0.4874188 -0.4802477 -0.4720292 -0.4705095 -0.3638609 -0.2180505 -0.1111668 0.2688953 0.3135348 0.3199649 0.3204821 0.3252159 0.3523352 0.3643198 0.3762122 0.3868417 0.3889917 0.4136208 0.4424873 0.4574636 0.5212123 0.5426598 0.5606669 0.5647976 0.5930015 0.6320962 0.7172466 0.7296432 0.7773647 0.8283304 0.8386535 0.8766013 0.8828327 0.8909010 0.8953403 0.8973768 0.8994338 0.9009762 0.9044724 0.9115477 0.9137961 0.9171613 0.9190815 0.9273503 0.9462481 0.9549091 0.9904275 1.0068503 1.0328850 1.0541137 1.0598041 1.0659416 1.1205131 1.1359956 1.1535741 1.2007359 1.2207833 1.2523513 1.2579462 1.3006963 1.3926242 1.4234459 1.4546884 1.4942668 1.5475885 1.6100256 1.6763423 1.6906993 1.7182722 1.7329300 1.7538816 1.7678566 1.8313892 1.9029728 1.9341624 1.9491544 1.9753371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5965.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2147.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 980.586 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.478 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.14815 0.50000 126 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164325 -3.3161024 -3.3118966 -3.3115664 -3.3015648 -3.3005561 -1.6902664 -1.6747425 -0.7702866 -0.6862108 -0.5051364 -0.4875194 -0.4801747 -0.4720886 -0.4705083 -0.3635490 -0.2183317 -0.1110624 0.2681850 0.3149184 0.3188371 0.3201812 0.3248624 0.3527134 0.3668511 0.3740208 0.3863742 0.3895620 0.4137562 0.4426358 0.4575936 0.5214025 0.5426434 0.5606941 0.5648455 0.5936482 0.6321881 0.7179185 0.7272559 0.7768331 0.8312463 0.8359330 0.8767851 0.8827206 0.8923135 0.8963875 0.8978481 0.8991056 0.9010897 0.9033030 0.9112132 0.9151306 0.9170093 0.9188395 0.9269286 0.9449251 0.9547614 0.9910582 1.0062450 1.0332023 1.0535596 1.0617421 1.0643815 1.1244288 1.1313012 1.1529908 1.2024453 1.2297362 1.2407181 1.2548420 1.3000768 1.3923082 1.4237818 1.4567490 1.4932950 1.5500327 1.6433947 1.6572316 1.6808979 1.7183487 1.7356507 1.7633447 1.7858801 1.7967126 1.9040864 1.9345576 1.9512539 1.9693952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5775.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1050.009 Mflops Seclr4(Backtransform (CPU)) : 0.070 315.180 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.18519 0.00000 127 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3163262 -3.3159211 -3.3120844 -3.3116805 -3.3015320 -3.3005822 -1.6893185 -1.6747555 -0.7712048 -0.6964509 -0.5030140 -0.4857768 -0.4820342 -0.4710962 -0.4658901 -0.3650804 -0.2105112 -0.1128090 0.2867628 0.3007583 0.3264555 0.3279179 0.3357030 0.3448369 0.3525681 0.3751988 0.3819899 0.3954598 0.4134665 0.4361133 0.4574557 0.5173405 0.5379444 0.5528810 0.5567599 0.5841441 0.6387067 0.7193308 0.7345407 0.7771968 0.8173608 0.8547916 0.8710607 0.8842529 0.8874204 0.8875670 0.8884267 0.8940411 0.9000348 0.9057496 0.9108623 0.9140660 0.9185393 0.9239711 0.9341396 0.9506713 0.9809000 0.9935193 1.0032152 1.0155996 1.0496188 1.0551080 1.0920205 1.1142691 1.1271232 1.1669492 1.1860124 1.2746866 1.2836827 1.2921525 1.2974643 1.3765217 1.4206676 1.4329021 1.4987132 1.5151423 1.5444721 1.5690204 1.6828068 1.6988002 1.7403147 1.8463390 1.8545927 1.8845771 1.8901857 1.9564280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1298.607 Mflops Seclr4(Backtransform (CPU)) : 0.050 444.744 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.03704 0.18519 0.08333 128 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163265 -3.3159212 -3.3120840 -3.3116807 -3.3015330 -3.3005833 -1.6893181 -1.6747563 -0.7712003 -0.6964537 -0.5030539 -0.4857364 -0.4821268 -0.4710947 -0.4658955 -0.3648634 -0.2106931 -0.1127508 0.2857903 0.3016618 0.3259299 0.3281527 0.3346914 0.3461070 0.3516572 0.3767640 0.3816555 0.3946344 0.4139657 0.4361710 0.4575994 0.5174433 0.5379353 0.5529121 0.5567731 0.5845444 0.6388381 0.7176223 0.7355811 0.7768133 0.8181307 0.8543040 0.8710761 0.8839086 0.8860910 0.8885787 0.8899302 0.8942466 0.8999290 0.9054544 0.9104890 0.9138966 0.9185792 0.9235470 0.9339328 0.9513151 0.9777218 0.9930130 1.0030278 1.0199016 1.0479035 1.0548655 1.0919724 1.1089391 1.1337590 1.1662044 1.1855843 1.2668426 1.2803667 1.2898928 1.3062270 1.3760524 1.4214347 1.4305218 1.4975673 1.5222180 1.5468600 1.5762018 1.6809582 1.7019308 1.7409557 1.8424299 1.8515032 1.8812546 1.8916393 1.9546075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2172.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1043.463 Mflops Seclr4(Backtransform (CPU)) : 0.050 453.462 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.18519 0.16667 129 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163272 -3.3159215 -3.3120847 -3.3116817 -3.3015315 -3.3005849 -1.6893163 -1.6747583 -0.7711841 -0.6964586 -0.5031638 -0.4856131 -0.4823906 -0.4710909 -0.4659093 -0.3642698 -0.2111907 -0.1125915 0.2834932 0.3038762 0.3250668 0.3279738 0.3326312 0.3482038 0.3508988 0.3783160 0.3826031 0.3925471 0.4151589 0.4363074 0.4579833 0.5177493 0.5379026 0.5530106 0.5568135 0.5856310 0.6391946 0.7145650 0.7367322 0.7757669 0.8204679 0.8528404 0.8714457 0.8831568 0.8854855 0.8897174 0.8927349 0.8948255 0.8998502 0.9051822 0.9105085 0.9136635 0.9183625 0.9222513 0.9337542 0.9528198 0.9710142 0.9913902 1.0045703 1.0278630 1.0451688 1.0535958 1.0895230 1.1041461 1.1436284 1.1641137 1.1852468 1.2524662 1.2747836 1.2862143 1.3156315 1.3751079 1.4216890 1.4294238 1.4988887 1.5332197 1.5539642 1.5988569 1.6781236 1.7088900 1.7426758 1.8306284 1.8393139 1.8766197 1.8943821 1.9501643 1.9966424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1818.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1041.953 Mflops Seclr4(Backtransform (CPU)) : 0.070 325.702 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.18519 0.25000 130 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163265 -3.3159213 -3.3120841 -3.3116812 -3.3015310 -3.3005867 -1.6893137 -1.6747611 -0.7711616 -0.6964626 -0.5033143 -0.4854050 -0.4827877 -0.4710847 -0.4659275 -0.3634569 -0.2118734 -0.1123752 0.2808299 0.3067266 0.3242897 0.3266387 0.3305724 0.3482166 0.3537892 0.3764034 0.3861150 0.3903583 0.4165459 0.4364760 0.4584954 0.5181759 0.5378619 0.5531441 0.5568910 0.5870415 0.6397056 0.7126691 0.7358657 0.7743277 0.8241727 0.8503828 0.8725627 0.8832945 0.8850444 0.8907917 0.8946921 0.8969559 0.8999792 0.9047665 0.9110402 0.9135918 0.9181999 0.9206106 0.9334574 0.9535371 0.9646857 0.9899133 1.0068337 1.0337032 1.0448622 1.0525555 1.0826721 1.1055507 1.1483599 1.1613731 1.1889649 1.2384635 1.2678407 1.2808448 1.3193959 1.3746069 1.4203418 1.4339005 1.5010297 1.5453298 1.5665887 1.6321012 1.6775614 1.7166292 1.7449892 1.8080201 1.8219352 1.8701629 1.8980208 1.9441958 1.9701411 1.9979135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5128.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2243.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 950.897 Mflops Seclr4(Backtransform (CPU)) : 0.070 330.196 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.18519 0.33333 131 MATRIX SIZE 1025 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163271 -3.3159214 -3.3120856 -3.3116818 -3.3015312 -3.3005878 -1.6893111 -1.6747641 -0.7711389 -0.6964682 -0.5034668 -0.4851131 -0.4832662 -0.4710793 -0.4659454 -0.3626430 -0.2125595 -0.1121608 0.2784735 0.3099027 0.3233397 0.3244389 0.3290437 0.3484537 0.3577968 0.3734418 0.3857758 0.3918019 0.4177432 0.4366107 0.4589826 0.5186151 0.5378067 0.5532702 0.5569772 0.5883439 0.6402178 0.7130534 0.7326540 0.7727132 0.8285968 0.8468101 0.8741352 0.8837912 0.8851134 0.8915192 0.8957401 0.8989525 0.8998354 0.9036335 0.9121590 0.9135485 0.9171374 0.9194052 0.9327390 0.9510396 0.9618169 0.9889734 1.0080056 1.0349606 1.0465545 1.0549644 1.0754653 1.1102326 1.1446470 1.1577370 1.1992528 1.2279199 1.2609061 1.2729304 1.3192362 1.3746786 1.4196666 1.4399015 1.5009483 1.5568388 1.5887722 1.6594534 1.6894030 1.7226865 1.7452462 1.7785718 1.8061688 1.8529849 1.9017280 1.9368006 1.9544281 1.9860241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4460.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2230.415 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 991.296 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.727 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.18519 0.41667 132 MATRIX SIZE 1023 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163270 -3.3159224 -3.3120852 -3.3116818 -3.3015303 -3.3005881 -1.6893091 -1.6747662 -0.7711220 -0.6964722 -0.5035787 -0.4847439 -0.4837692 -0.4710752 -0.4659575 -0.3620454 -0.2130639 -0.1120046 0.2768801 0.3132613 0.3204748 0.3237046 0.3281382 0.3490151 0.3619161 0.3700533 0.3838399 0.3942254 0.4185422 0.4366877 0.4593302 0.5189539 0.5377733 0.5533610 0.5570600 0.5892279 0.6406044 0.7156997 0.7280036 0.7714050 0.8332533 0.8428024 0.8755021 0.8840252 0.8875046 0.8917379 0.8967256 0.8993697 0.9001089 0.9025512 0.9126890 0.9149508 0.9163497 0.9190519 0.9317119 0.9474756 0.9613997 0.9887909 1.0081128 1.0352156 1.0474825 1.0592166 1.0703707 1.1166023 1.1369661 1.1540810 1.2070235 1.2280023 1.2549176 1.2624953 1.3185829 1.3748988 1.4193852 1.4448649 1.4994873 1.5642800 1.6184944 1.6676529 1.7115246 1.7255427 1.7374491 1.7672634 1.7940032 1.8230266 1.9048179 1.9314663 1.9494600 1.9753145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5965.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2147.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 954.437 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.478 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.18519 0.50000 133 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3163273 -3.3159223 -3.3120850 -3.3116819 -3.3015305 -3.3005881 -1.6893084 -1.6747669 -0.7711159 -0.6964746 -0.5036195 -0.4844048 -0.4841573 -0.4710740 -0.4659616 -0.3618263 -0.2132489 -0.1119476 0.2763177 0.3160848 0.3176635 0.3235740 0.3278346 0.3492890 0.3650823 0.3671603 0.3830424 0.3951244 0.4188178 0.4367132 0.4594547 0.5190802 0.5377610 0.5533913 0.5570919 0.5895318 0.6407481 0.7182776 0.7247024 0.7708947 0.8368238 0.8394735 0.8759457 0.8839150 0.8898911 0.8907463 0.8969895 0.8992327 0.9000928 0.9020193 0.9123490 0.9160338 0.9161186 0.9189103 0.9310414 0.9460009 0.9613364 0.9887620 1.0079970 1.0353686 1.0479249 1.0611056 1.0684369 1.1214518 1.1313331 1.1525617 1.2073072 1.2364984 1.2482108 1.2574385 1.3183994 1.3749629 1.4192783 1.4468273 1.4986639 1.5668344 1.6360202 1.6792323 1.6877988 1.7355817 1.7436086 1.7769761 1.7916717 1.7939521 1.9061823 1.9295415 1.9488186 1.9706320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2121.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1058.025 Mflops Seclr4(Backtransform (CPU)) : 0.050 441.253 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.22222 0.00000 134 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3161887 -3.3157138 -3.3123006 -3.3118274 -3.3014915 -3.3006214 -1.6882101 -1.6748289 -0.7720404 -0.7070998 -0.5011690 -0.4894363 -0.4796228 -0.4718129 -0.4593025 -0.3632563 -0.2056522 -0.1132288 0.2916430 0.2990338 0.3286895 0.3311619 0.3382918 0.3450092 0.3535587 0.3711377 0.3837567 0.3925710 0.4147360 0.4339751 0.4596488 0.5151525 0.5322139 0.5466767 0.5492352 0.5832160 0.6466683 0.7063361 0.7311655 0.7701974 0.8225980 0.8580028 0.8709479 0.8828553 0.8853004 0.8878201 0.8900965 0.8931486 0.9003527 0.9037050 0.9111308 0.9127898 0.9187286 0.9253969 0.9404536 0.9570238 0.9846462 0.9974979 0.9985861 1.0093229 1.0372333 1.0650165 1.0898344 1.1210115 1.1378921 1.1675868 1.2088492 1.2750491 1.2784651 1.2901128 1.2983409 1.3679374 1.4108027 1.4356688 1.5025162 1.5203810 1.5611717 1.5744829 1.6607642 1.7141161 1.7638108 1.8749253 1.8804204 1.8870025 1.8924245 1.9628156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1195.182 Mflops Seclr4(Backtransform (CPU)) : 0.050 443.870 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.22222 0.08333 135 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161891 -3.3157145 -3.3123011 -3.3118277 -3.3014925 -3.3006212 -1.6882093 -1.6748297 -0.7720365 -0.7071023 -0.5012055 -0.4893399 -0.4797543 -0.4718119 -0.4592946 -0.3631207 -0.2057438 -0.1132157 0.2910464 0.2997354 0.3284371 0.3313785 0.3373653 0.3461962 0.3517370 0.3718872 0.3843925 0.3920559 0.4154035 0.4338396 0.4597933 0.5152227 0.5322008 0.5466960 0.5492384 0.5833651 0.6468566 0.7056824 0.7321628 0.7698215 0.8231103 0.8575479 0.8707800 0.8824723 0.8853453 0.8876179 0.8913662 0.8934363 0.9003558 0.9035834 0.9110349 0.9128798 0.9186345 0.9248549 0.9401776 0.9575810 0.9808390 0.9941326 1.0006964 1.0146182 1.0365019 1.0640010 1.0903395 1.1163248 1.1430952 1.1669111 1.2073248 1.2669538 1.2784902 1.2842626 1.3106750 1.3660021 1.4118360 1.4328730 1.5044207 1.5274822 1.5634810 1.5781242 1.6611048 1.7162113 1.7644670 1.8713820 1.8766531 1.8838446 1.8930068 1.9612675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1031.247 Mflops Seclr4(Backtransform (CPU)) : 0.050 449.916 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.22222 0.16667 136 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161898 -3.3157149 -3.3123011 -3.3118281 -3.3014909 -3.3006229 -1.6882077 -1.6748314 -0.7720257 -0.7071085 -0.5013041 -0.4890650 -0.4801243 -0.4718083 -0.4592719 -0.3627502 -0.2059943 -0.1131801 0.2896323 0.3015694 0.3279830 0.3313241 0.3355220 0.3477205 0.3494755 0.3721615 0.3856208 0.3917034 0.4171299 0.4334247 0.4601861 0.5154107 0.5321666 0.5467546 0.5492583 0.5837283 0.6473816 0.7047102 0.7340501 0.7688207 0.8246760 0.8562503 0.8706940 0.8820104 0.8852753 0.8880431 0.8932228 0.8947742 0.9004164 0.9033179 0.9109561 0.9127466 0.9184845 0.9234016 0.9396926 0.9585917 0.9735901 0.9900208 1.0039735 1.0227597 1.0362823 1.0611018 1.0921418 1.1086491 1.1504952 1.1656516 1.2041473 1.2520079 1.2760010 1.2815674 1.3248615 1.3617818 1.4150922 1.4286876 1.5067267 1.5430136 1.5704672 1.5923026 1.6626884 1.7218489 1.7661648 1.8553642 1.8680966 1.8761869 1.8963035 1.9566405 1.9999312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2238.025 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1031.247 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.930 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.22222 0.25000 137 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161901 -3.3157151 -3.3123000 -3.3118277 -3.3014904 -3.3006245 -1.6882053 -1.6748340 -0.7720102 -0.7071157 -0.5014361 -0.4886564 -0.4806640 -0.4718036 -0.4592401 -0.3622439 -0.2063379 -0.1131314 0.2879540 0.3042114 0.3275368 0.3296798 0.3336873 0.3460680 0.3522887 0.3707512 0.3845810 0.3941436 0.4193845 0.4327060 0.4607089 0.5156782 0.5321269 0.5468332 0.5493008 0.5840972 0.6481160 0.7049086 0.7349934 0.7674592 0.8272209 0.8540606 0.8711545 0.8819822 0.8851438 0.8886781 0.8940789 0.8972130 0.9003832 0.9028917 0.9115690 0.9130609 0.9182563 0.9212004 0.9390078 0.9577128 0.9679335 0.9872773 1.0060173 1.0282314 1.0392654 1.0577859 1.0945971 1.1025211 1.1514903 1.1647862 1.2042718 1.2378738 1.2702483 1.2805685 1.3336642 1.3582915 1.4192603 1.4276217 1.5076786 1.5582584 1.5807277 1.6195309 1.6674024 1.7295661 1.7682924 1.8286050 1.8528599 1.8665974 1.9010424 1.9484195 1.9726872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2519.262 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 2034.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1226.771 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.732 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.22222 0.33333 138 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161899 -3.3157154 -3.3123001 -3.3118281 -3.3014902 -3.3006253 -1.6882029 -1.6748367 -0.7719945 -0.7071235 -0.5015660 -0.4881948 -0.4812588 -0.4717992 -0.4592086 -0.3617376 -0.2066831 -0.1130826 0.2864231 0.3075436 0.3254146 0.3277138 0.3324210 0.3460674 0.3556220 0.3683108 0.3821915 0.3976062 0.4217066 0.4316948 0.4612131 0.5159659 0.5320755 0.5469011 0.5493604 0.5843096 0.6488674 0.7068126 0.7341554 0.7660125 0.8304273 0.8511107 0.8722181 0.8825562 0.8849777 0.8891254 0.8950546 0.8989237 0.8997068 0.9023682 0.9125678 0.9139444 0.9171327 0.9195447 0.9378110 0.9536805 0.9659706 0.9861279 1.0059091 1.0322127 1.0426948 1.0568439 1.0922605 1.1039343 1.1466687 1.1604154 1.2098803 1.2292088 1.2640217 1.2773894 1.3367629 1.3569557 1.4213249 1.4310329 1.5069358 1.5713273 1.5951299 1.6488147 1.6822489 1.7363854 1.7679081 1.7977609 1.8356119 1.8497508 1.9054320 1.9354812 1.9553419 1.9885336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1041.953 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.985 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.22222 0.41667 139 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161902 -3.3157155 -3.3122995 -3.3118284 -3.3014892 -3.3006259 -1.6882012 -1.6748385 -0.7719827 -0.7071298 -0.5016594 -0.4878066 -0.4817446 -0.4717964 -0.4591850 -0.3613668 -0.2069366 -0.1130469 0.2853624 0.3114900 0.3207580 0.3274892 0.3316753 0.3468383 0.3588917 0.3654965 0.3801235 0.4001368 0.4236845 0.4305745 0.4615740 0.5161864 0.5320391 0.5469441 0.5494227 0.5843726 0.6494302 0.7096370 0.7321061 0.7648525 0.8334935 0.8481935 0.8735625 0.8840916 0.8851059 0.8887067 0.8958186 0.8990589 0.8994506 0.9020352 0.9131548 0.9154008 0.9163492 0.9189655 0.9361327 0.9501083 0.9651568 0.9862118 1.0048891 1.0361293 1.0429743 1.0587932 1.0880581 1.1097308 1.1400738 1.1549339 1.2096971 1.2348363 1.2587342 1.2709450 1.3373086 1.3568633 1.4218082 1.4353782 1.5054069 1.5793723 1.6106425 1.6716284 1.7125558 1.7319930 1.7582823 1.7791671 1.8196007 1.8293535 1.9085113 1.9238914 1.9488556 1.9790077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2223.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1062.152 Mflops Seclr4(Backtransform (CPU)) : 0.050 459.573 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.22222 0.50000 140 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3161905 -3.3157162 -3.3122998 -3.3118286 -3.3014897 -3.3006261 -1.6882005 -1.6748393 -0.7719787 -0.7071326 -0.5016931 -0.4876498 -0.4819380 -0.4717954 -0.4591769 -0.3612311 -0.2070297 -0.1130343 0.2849820 0.3157085 0.3162105 0.3274460 0.3314215 0.3472428 0.3612184 0.3633157 0.3792995 0.4010383 0.4245764 0.4299736 0.4617019 0.5162650 0.5320263 0.5469542 0.5494463 0.5843697 0.6496392 0.7111468 0.7308771 0.7643842 0.8349686 0.8467592 0.8740682 0.8845352 0.8866817 0.8869439 0.8960021 0.8987651 0.8993121 0.9018844 0.9135242 0.9143703 0.9174845 0.9185075 0.9349576 0.9488399 0.9647833 0.9863994 1.0043277 1.0381814 1.0422319 1.0600537 1.0862736 1.1131286 1.1362883 1.1527063 1.2078703 1.2426593 1.2550591 1.2664221 1.3373872 1.3568934 1.4218447 1.4371963 1.5046383 1.5819481 1.6170418 1.6944590 1.7069625 1.7367981 1.7606789 1.7642830 1.8117794 1.8206804 1.9097227 1.9196152 1.9472523 1.9753751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1084.002 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.892 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.25926 0.00000 141 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3160229 -3.3154854 -3.3125401 -3.3120048 -3.3014450 -3.3006663 -1.6869852 -1.6749715 -0.7728035 -0.7176520 -0.4990511 -0.4922238 -0.4782327 -0.4727011 -0.4519848 -0.3630722 -0.1995489 -0.1140872 0.2942018 0.2969928 0.3309912 0.3360710 0.3413574 0.3453908 0.3549123 0.3665322 0.3836861 0.3943018 0.4125609 0.4355844 0.4616738 0.5121418 0.5258395 0.5411671 0.5422780 0.5809025 0.6546398 0.6966008 0.7270856 0.7624321 0.8267027 0.8597832 0.8715421 0.8813957 0.8828500 0.8885683 0.8907135 0.8936276 0.9007051 0.9017855 0.9111745 0.9116460 0.9192458 0.9262707 0.9462627 0.9622717 0.9814218 0.9961608 0.9974931 1.0034992 1.0321017 1.0731099 1.0897344 1.1291317 1.1548292 1.1622740 1.2365570 1.2641380 1.2793511 1.2891353 1.2998121 1.3644679 1.4012345 1.4344889 1.5118547 1.5260377 1.5758196 1.5775626 1.6449254 1.7315318 1.7882869 1.8658165 1.8910741 1.9076541 1.9217059 1.9687554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4280.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2233.139 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 971.389 Mflops Seclr4(Backtransform (CPU)) : 0.050 437.775 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.25926 0.08333 142 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3160222 -3.3154848 -3.3125397 -3.3120041 -3.3014451 -3.3006649 -1.6869845 -1.6749721 -0.7728002 -0.7176533 -0.4990836 -0.4921093 -0.4783428 -0.4726996 -0.4519913 -0.3630035 -0.1995625 -0.1141086 0.2942309 0.2972285 0.3310747 0.3360579 0.3405002 0.3465494 0.3522092 0.3676432 0.3835592 0.3947610 0.4132802 0.4354050 0.4618186 0.5122035 0.5258302 0.5411407 0.5423058 0.5807994 0.6548981 0.6966293 0.7282221 0.7621201 0.8269990 0.8595217 0.8714820 0.8812149 0.8830762 0.8881569 0.8917508 0.8943973 0.9009090 0.9019939 0.9113032 0.9120198 0.9192775 0.9259323 0.9459773 0.9628572 0.9792419 0.9898582 0.9992286 1.0099936 1.0326689 1.0725261 1.0886769 1.1275505 1.1557434 1.1636583 1.2314117 1.2650316 1.2710706 1.2870379 1.3125624 1.3613509 1.4024226 1.4340714 1.5139068 1.5324815 1.5768767 1.5798430 1.6467792 1.7330881 1.7889120 1.8631897 1.8908069 1.9058632 1.9170498 1.9671125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1013.102 Mflops Seclr4(Backtransform (CPU)) : 0.050 444.623 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.25926 0.16667 143 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3160228 -3.3154851 -3.3125397 -3.3120041 -3.3014445 -3.3006659 -1.6869831 -1.6749737 -0.7727949 -0.7176608 -0.4991705 -0.4917931 -0.4786540 -0.4726970 -0.4520086 -0.3628167 -0.1996000 -0.1141676 0.2939350 0.2983829 0.3312773 0.3355044 0.3389620 0.3474695 0.3489120 0.3684144 0.3826744 0.3967001 0.4151253 0.4348402 0.4622018 0.5123497 0.5257958 0.5410504 0.5423860 0.5804600 0.6556062 0.6971546 0.7308578 0.7612630 0.8276727 0.8586155 0.8709598 0.8806212 0.8834543 0.8879876 0.8926988 0.8961842 0.9009427 0.9019357 0.9114185 0.9118589 0.9191714 0.9243557 0.9451881 0.9634054 0.9735115 0.9849353 1.0003097 1.0185623 1.0343582 1.0695546 1.0883994 1.1237686 1.1546529 1.1681384 1.2225245 1.2502274 1.2750697 1.2846278 1.3287079 1.3554298 1.4063991 1.4326490 1.5151850 1.5501995 1.5829317 1.5861777 1.6525499 1.7372562 1.7901271 1.8545988 1.8842057 1.9032131 1.9066843 1.9607743 1.9848339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1306.881 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.193 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.03704 0.25926 0.25000 144 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3160242 -3.3154861 -3.3125395 -3.3120038 -3.3014442 -3.3006682 -1.6869810 -1.6749760 -0.7727862 -0.7176721 -0.4992816 -0.4913453 -0.4791047 -0.4726938 -0.4520305 -0.3625617 -0.1996515 -0.1142486 0.2931605 0.3007779 0.3314018 0.3326695 0.3374425 0.3450380 0.3515786 0.3675193 0.3807041 0.4000480 0.4175109 0.4339100 0.4627093 0.5125616 0.5257485 0.5409316 0.5425078 0.5798849 0.6565985 0.6988690 0.7334935 0.7600905 0.8287427 0.8570113 0.8704326 0.8803012 0.8837485 0.8880553 0.8934616 0.8978597 0.9003426 0.9021219 0.9115795 0.9123770 0.9186121 0.9221232 0.9439383 0.9611319 0.9682909 0.9834137 1.0007321 1.0252101 1.0373597 1.0649807 1.0917049 1.1190636 1.1510696 1.1691155 1.2182989 1.2362194 1.2743116 1.2855411 1.3379007 1.3530785 1.4124819 1.4314766 1.5147688 1.5667316 1.5886709 1.6084101 1.6632161 1.7427023 1.7910681 1.8377386 1.8683178 1.8882934 1.9088560 1.9448662 1.9667625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1059.366 Mflops Seclr4(Backtransform (CPU)) : 0.050 454.193 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.25926 0.33333 145 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3160241 -3.3154863 -3.3125393 -3.3120043 -3.3014442 -3.3006692 -1.6869788 -1.6749783 -0.7727773 -0.7176817 -0.4993849 -0.4908724 -0.4795899 -0.4726908 -0.4520487 -0.3623078 -0.1997030 -0.1143295 0.2922766 0.3042420 0.3268938 0.3318478 0.3364269 0.3453168 0.3543722 0.3655444 0.3782761 0.4035378 0.4199155 0.4327011 0.4632087 0.5127923 0.5257005 0.5408164 0.5426325 0.5791915 0.6576186 0.7017189 0.7350285 0.7588899 0.8300770 0.8550819 0.8706394 0.8804549 0.8840361 0.8883072 0.8943079 0.8987234 0.8994568 0.9024147 0.9118010 0.9139882 0.9175480 0.9204634 0.9423117 0.9564879 0.9652915 0.9846022 1.0002740 1.0302327 1.0399664 1.0619344 1.0976813 1.1143870 1.1462178 1.1630920 1.2148583 1.2337279 1.2694089 1.2865095 1.3396631 1.3548128 1.4188754 1.4316389 1.5132346 1.5793586 1.5933179 1.6414975 1.6814400 1.7467490 1.7886921 1.8124826 1.8491310 1.8726349 1.9125860 1.9238721 1.9573890 1.9962219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3872.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2224.848 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1025.175 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.749 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.25926 0.41667 146 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3160241 -3.3154863 -3.3125387 -3.3120039 -3.3014433 -3.3006695 -1.6869772 -1.6749800 -0.7727704 -0.7176896 -0.4994566 -0.4905047 -0.4799716 -0.4726890 -0.4520599 -0.3621221 -0.1997406 -0.1143886 0.2916111 0.3084932 0.3209043 0.3320000 0.3358232 0.3463355 0.3569879 0.3632473 0.3762445 0.4060569 0.4218499 0.4315027 0.4635679 0.5129716 0.5256667 0.5407366 0.5427312 0.5786141 0.6583832 0.7046303 0.7353414 0.7579401 0.8312598 0.8534631 0.8713102 0.8811339 0.8839111 0.8883137 0.8948057 0.8984938 0.8990550 0.9025928 0.9121642 0.9150841 0.9169948 0.9197789 0.9401691 0.9533253 0.9631860 0.9865287 0.9994512 1.0341878 1.0404418 1.0613446 1.1041052 1.1107389 1.1412242 1.1561093 1.2079127 1.2427870 1.2648093 1.2842229 1.3398045 1.3558855 1.4237271 1.4324896 1.5114386 1.5894411 1.5961478 1.6741485 1.7095442 1.7417775 1.7755743 1.7886987 1.8360114 1.8595063 1.9090561 1.9158179 1.9525447 1.9874103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1226.634 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.25926 0.50000 147 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3160242 -3.3154870 -3.3125387 -3.3120037 -3.3014426 -3.3006697 -1.6869766 -1.6749806 -0.7727678 -0.7176926 -0.4994817 -0.4903646 -0.4801183 -0.4726882 -0.4520645 -0.3620540 -0.1997543 -0.1144103 0.2913664 0.3118171 0.3169450 0.3320597 0.3356173 0.3468342 0.3585095 0.3618044 0.3754298 0.4069654 0.4226547 0.4309368 0.4636964 0.5130407 0.5256560 0.5407075 0.5427685 0.5783861 0.6586664 0.7059205 0.7352523 0.7575625 0.8317410 0.8528061 0.8716341 0.8817786 0.8836833 0.8880460 0.8950642 0.8981711 0.8989574 0.9026681 0.9124676 0.9145090 0.9181623 0.9190993 0.9388600 0.9523148 0.9623906 0.9874540 0.9989945 1.0361725 1.0398243 1.0614973 1.1075029 1.1090427 1.1386647 1.1533388 1.2050441 1.2485378 1.2624552 1.2820593 1.3398403 1.3561205 1.4255243 1.4329145 1.5106301 1.5940655 1.5963823 1.6947054 1.7272861 1.7376638 1.7544746 1.7808213 1.8334735 1.8535222 1.9045346 1.9166724 1.9510066 1.9842162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2289.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1056.719 Mflops Seclr4(Backtransform (CPU)) : 0.040 548.304 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.29630 0.00000 148 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3158294 -3.3152355 -3.3127993 -3.3122077 -3.3013938 -3.3007150 -1.6856814 -1.6752042 -0.7733647 -0.7277286 -0.4967439 -0.4939923 -0.4777429 -0.4737729 -0.4442507 -0.3646723 -0.1922656 -0.1155975 0.2931668 0.2943107 0.3352276 0.3407847 0.3448903 0.3460084 0.3573523 0.3650571 0.3802459 0.3996696 0.4077764 0.4402637 0.4629878 0.5084021 0.5191345 0.5335134 0.5386686 0.5769259 0.6625420 0.6904856 0.7227575 0.7541796 0.8302081 0.8600967 0.8724360 0.8803194 0.8810294 0.8892883 0.8905586 0.8957374 0.9008469 0.9015510 0.9105310 0.9114620 0.9198482 0.9271611 0.9515327 0.9665507 0.9737781 0.9883031 0.9979423 0.9979986 1.0374149 1.0726032 1.0990265 1.1371635 1.1530092 1.1746766 1.2475768 1.2681346 1.2855900 1.2861092 1.3019585 1.3657087 1.3919341 1.4316373 1.5260840 1.5277641 1.5696967 1.5926713 1.6411159 1.7502082 1.8120083 1.8524065 1.8945246 1.9049101 1.9582389 1.9740479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4877.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2226.505 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1241.445 Mflops Seclr4(Backtransform (CPU)) : 0.060 364.090 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.03704 0.29630 0.08333 149 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3158289 -3.3152359 -3.3127991 -3.3122076 -3.3013935 -3.3007143 -1.6856807 -1.6752047 -0.7733634 -0.7277315 -0.4967779 -0.4938669 -0.4778190 -0.4737723 -0.4442823 -0.3646549 -0.1922197 -0.1156388 0.2935388 0.2942384 0.3353732 0.3406128 0.3439278 0.3473367 0.3542807 0.3665212 0.3798910 0.4002265 0.4085542 0.4401303 0.4631080 0.5084683 0.5191207 0.5334767 0.5386816 0.5766221 0.6628650 0.6909522 0.7239430 0.7539508 0.8302064 0.8600274 0.8721268 0.8799828 0.8810878 0.8888471 0.8913270 0.8963952 0.9009026 0.9016299 0.9107177 0.9116526 0.9198023 0.9267496 0.9509562 0.9671690 0.9722855 0.9875486 0.9906063 1.0073363 1.0377770 1.0734499 1.0956171 1.1376405 1.1517508 1.1769932 1.2404449 1.2657570 1.2760282 1.2935872 1.3116498 1.3622724 1.3931218 1.4346134 1.5237287 1.5367000 1.5695578 1.5941544 1.6435637 1.7511266 1.8120038 1.8509920 1.8928337 1.9056037 1.9523906 1.9717913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2289.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1064.911 Mflops Seclr4(Backtransform (CPU)) : 0.070 316.960 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.29630 0.16667 150 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3158298 -3.3152361 -3.3127986 -3.3122070 -3.3013925 -3.3007157 -1.6856796 -1.6752061 -0.7733622 -0.7277412 -0.4968589 -0.4935312 -0.4780339 -0.4737708 -0.4443686 -0.3646080 -0.1920938 -0.1157528 0.2934872 0.2952107 0.3357432 0.3396024 0.3428592 0.3491108 0.3496570 0.3675935 0.3787184 0.4021246 0.4104233 0.4397441 0.4634361 0.5086282 0.5190862 0.5333813 0.5386914 0.5757664 0.6637630 0.6924618 0.7269733 0.7533420 0.8301246 0.8596861 0.8712930 0.8794429 0.8808997 0.8887451 0.8922463 0.8975896 0.9006710 0.9019893 0.9103482 0.9118161 0.9197249 0.9253968 0.9495855 0.9666512 0.9689234 0.9824404 0.9915140 1.0154858 1.0385632 1.0750750 1.0894059 1.1374367 1.1491556 1.1800495 1.2299951 1.2491515 1.2825188 1.2942446 1.3245586 1.3590906 1.3971663 1.4386527 1.5223642 1.5556924 1.5706208 1.5985352 1.6511047 1.7532336 1.8116019 1.8466444 1.8861358 1.9066099 1.9395113 1.9604310 1.9839233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 1377.819 Mflops Seclr4(Backtransform (CPU)) : 0.070 317.588 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.03704 0.29630 0.25000 151 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3158304 -3.3152365 -3.3127981 -3.3122073 -3.3013921 -3.3007161 -1.6856776 -1.6752081 -0.7733585 -0.7277543 -0.4969495 -0.4930758 -0.4783477 -0.4737692 -0.4444826 -0.3645440 -0.1919208 -0.1159094 0.2928641 0.2974165 0.3355356 0.3368468 0.3418227 0.3468106 0.3518706 0.3669958 0.3767430 0.4051656 0.4125379 0.4391626 0.4638727 0.5088669 0.5190384 0.5332478 0.5387278 0.5745413 0.6650195 0.6951093 0.7306861 0.7524783 0.8299674 0.8590850 0.8700489 0.8789439 0.8810050 0.8892280 0.8930221 0.8982620 0.9000563 0.9025809 0.9103017 0.9127411 0.9192915 0.9232680 0.9479914 0.9631382 0.9641186 0.9828014 0.9930015 1.0213917 1.0396139 1.0731986 1.0891622 1.1355232 1.1463211 1.1766533 1.2225732 1.2391209 1.2818975 1.2986317 1.3270369 1.3643436 1.4031715 1.4409988 1.5207335 1.5682196 1.5844504 1.6085097 1.6642324 1.7551283 1.8095815 1.8383984 1.8722776 1.9046906 1.9268305 1.9401439 1.9728386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2355.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1114.445 Mflops Seclr4(Backtransform (CPU)) : 0.050 445.503 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.29630 0.33333 152 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3158302 -3.3152365 -3.3127984 -3.3122071 -3.3013923 -3.3007177 -1.6856757 -1.6752101 -0.7733559 -0.7277650 -0.4970232 -0.4926152 -0.4786863 -0.4737675 -0.4445924 -0.3644812 -0.1917463 -0.1160673 0.2922170 0.3002444 0.3305459 0.3369333 0.3410469 0.3468331 0.3545400 0.3652642 0.3744183 0.4085002 0.4141985 0.4385236 0.4643105 0.5091124 0.5189932 0.5331133 0.5387662 0.5732632 0.6663125 0.6984155 0.7339194 0.7515828 0.8297180 0.8582598 0.8695005 0.8786366 0.8811180 0.8897768 0.8936098 0.8982192 0.8994210 0.9029845 0.9101096 0.9142139 0.9183376 0.9217301 0.9461073 0.9590143 0.9595970 0.9860774 0.9939919 1.0251589 1.0403941 1.0691130 1.0950462 1.1327479 1.1435373 1.1670331 1.2124879 1.2429925 1.2776012 1.3025054 1.3255986 1.3707082 1.4092638 1.4433082 1.5184705 1.5724558 1.5966955 1.6343980 1.6842404 1.7544764 1.8031750 1.8204475 1.8580875 1.8980657 1.9116967 1.9297411 1.9655089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5775.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1066.163 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.262 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.29630 0.41667 153 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3158308 -3.3152365 -3.3127983 -3.3122069 -3.3013916 -3.3007181 -1.6856743 -1.6752115 -0.7733536 -0.7277742 -0.4970695 -0.4922696 -0.4789523 -0.4737664 -0.4446710 -0.3644359 -0.1916179 -0.1161839 0.2917416 0.3030459 0.3257744 0.3372605 0.3406003 0.3474594 0.3573373 0.3629568 0.3724745 0.4112684 0.4149561 0.4380228 0.4646269 0.5093053 0.5189593 0.5330189 0.5387996 0.5722914 0.6672890 0.7012820 0.7359500 0.7508978 0.8294653 0.8575056 0.8694125 0.8788247 0.8808087 0.8904216 0.8939909 0.8976196 0.8991623 0.9031265 0.9100029 0.9153606 0.9176882 0.9210179 0.9438737 0.9561620 0.9569540 0.9892776 0.9941319 1.0272792 1.0407441 1.0665458 1.1015594 1.1301871 1.1414754 1.1578498 1.2040810 1.2511405 1.2735903 1.3031862 1.3250107 1.3735100 1.4138325 1.4457192 1.5162726 1.5764429 1.6009155 1.6650250 1.7120545 1.7486672 1.7827539 1.7995253 1.8536724 1.8916761 1.8973251 1.9287875 1.9615865 1.9986047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2239.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 1477.134 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.287 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.03704 0.29630 0.50000 154 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3158309 -3.3152364 -3.3127978 -3.3122064 -3.3013901 -3.3007184 -1.6856738 -1.6752120 -0.7733518 -0.7277760 -0.4970845 -0.4921404 -0.4790534 -0.4737656 -0.4446992 -0.3644192 -0.1915705 -0.1162264 0.2915673 0.3043766 0.3237358 0.3373859 0.3404522 0.3477729 0.3596006 0.3608617 0.3717006 0.4125126 0.4149794 0.4378363 0.4647427 0.5093777 0.5189499 0.5329876 0.5388135 0.5719327 0.6676562 0.7024450 0.7366198 0.7506405 0.8294058 0.8571982 0.8695349 0.8790918 0.8807193 0.8908397 0.8942332 0.8973024 0.8990985 0.9033017 0.9100435 0.9156061 0.9181501 0.9207825 0.9427069 0.9556072 0.9558984 0.9908697 0.9939674 1.0280010 1.0408789 1.0658258 1.1045687 1.1289686 1.1408485 1.1541017 1.2009923 1.2551381 1.2718558 1.3027644 1.3249989 1.3741093 1.4155690 1.4467708 1.5153478 1.5781815 1.6021662 1.6804587 1.7413110 1.7450673 1.7502840 1.7934209 1.8541960 1.8873949 1.8935580 1.9290164 1.9604381 1.9975145 1.9979244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1070.608 Mflops Seclr4(Backtransform (CPU)) : 0.070 317.674 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.33333 0.00000 155 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3156118 -3.3149709 -3.3130749 -3.3124352 -3.3013376 -3.3007697 -1.6843372 -1.6755467 -0.7735747 -0.7370565 -0.4947065 -0.4943247 -0.4781110 -0.4750396 -0.4362185 -0.3680083 -0.1839909 -0.1179867 0.2893284 0.2908946 0.3403175 0.3445732 0.3472581 0.3486558 0.3612124 0.3670494 0.3768458 0.4020220 0.4053973 0.4463749 0.4630390 0.5041039 0.5125137 0.5254805 0.5366347 0.5714086 0.6703201 0.6878334 0.7185413 0.7456487 0.8332969 0.8591285 0.8720986 0.8772979 0.8817083 0.8901349 0.8903698 0.8973987 0.9008383 0.9017961 0.9089705 0.9115826 0.9195837 0.9278023 0.9559572 0.9655394 0.9702799 0.9752759 0.9946183 0.9988279 1.0471584 1.0702894 1.1098039 1.1396605 1.1462693 1.1965391 1.2304280 1.2814875 1.2901563 1.3023281 1.3070518 1.3705836 1.3827950 1.4292185 1.5156886 1.5437576 1.5687795 1.6050882 1.6449700 1.7677657 1.8148436 1.8453280 1.8913474 1.8974074 1.9729421 1.9860739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 991.237 Mflops Seclr4(Backtransform (CPU)) : 0.060 370.519 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.33333 0.08333 156 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3156117 -3.3149705 -3.3130741 -3.3124346 -3.3013371 -3.3007686 -1.6843366 -1.6755471 -0.7735745 -0.7370595 -0.4946788 -0.4942572 -0.4781515 -0.4750394 -0.4362748 -0.3680272 -0.1839052 -0.1180316 0.2890786 0.2912694 0.3403894 0.3443792 0.3470379 0.3492428 0.3587459 0.3683538 0.3764128 0.4017498 0.4068592 0.4463034 0.4631109 0.5041866 0.5125038 0.5254380 0.5366399 0.5710149 0.6707061 0.6885162 0.7196672 0.7455542 0.8331657 0.8592771 0.8718603 0.8772634 0.8814857 0.8897305 0.8912508 0.8978588 0.9009018 0.9019673 0.9092450 0.9118152 0.9196912 0.9275284 0.9548421 0.9640893 0.9705371 0.9775541 0.9884051 1.0050356 1.0470122 1.0717649 1.1055175 1.1399953 1.1465589 1.1975488 1.2280859 1.2671546 1.2942486 1.3070109 1.3130845 1.3675389 1.3838980 1.4350907 1.5171253 1.5473477 1.5680783 1.6060227 1.6471266 1.7680080 1.8135782 1.8457697 1.8889975 1.8987141 1.9695257 1.9805262 1.9993467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5740.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2198.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1198.104 Mflops Seclr4(Backtransform (CPU)) : 0.060 370.519 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.03704 0.33333 0.16667 157 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3156116 -3.3149707 -3.3130738 -3.3124351 -3.3013352 -3.3007695 -1.6843357 -1.6755481 -0.7735765 -0.7370700 -0.4946358 -0.4940376 -0.4782673 -0.4750396 -0.4364285 -0.3680805 -0.1836704 -0.1181563 0.2886105 0.2921058 0.3404998 0.3437053 0.3467521 0.3503102 0.3550330 0.3693479 0.3751520 0.4021480 0.4097234 0.4460925 0.4633062 0.5043884 0.5124722 0.5253194 0.5366325 0.5699261 0.6717710 0.6904861 0.7226788 0.7452634 0.8326136 0.8595498 0.8709726 0.8770959 0.8804145 0.8900295 0.8920931 0.8983088 0.9007482 0.9024418 0.9086640 0.9121639 0.9196806 0.9265517 0.9524912 0.9602216 0.9707272 0.9804475 0.9843094 1.0110560 1.0463642 1.0758341 1.0965021 1.1397903 1.1467704 1.1956053 1.2247524 1.2516528 1.2945707 1.3086909 1.3241291 1.3673860 1.3878402 1.4446039 1.5199175 1.5593170 1.5670035 1.6086425 1.6539155 1.7678264 1.8103855 1.8457747 1.8827086 1.9000365 1.9588246 1.9690995 1.9936378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1035.954 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.778 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.33333 0.25000 158 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3156118 -3.3149701 -3.3130738 -3.3124344 -3.3013359 -3.3007695 -1.6843341 -1.6755498 -0.7735783 -0.7370832 -0.4946092 -0.4936933 -0.4784407 -0.4750394 -0.4366360 -0.3681537 -0.1833476 -0.1183289 0.2881395 0.2931495 0.3399349 0.3427204 0.3464823 0.3502313 0.3541903 0.3688721 0.3732340 0.4035337 0.4127050 0.4457988 0.4635814 0.5046748 0.5124304 0.5251579 0.5366267 0.5684239 0.6732628 0.6934841 0.7266921 0.7448182 0.8318213 0.8598264 0.8695630 0.8770949 0.8792106 0.8906986 0.8925975 0.8985310 0.9004786 0.9030416 0.9083532 0.9129935 0.9193445 0.9250315 0.9501350 0.9562066 0.9661480 0.9839634 0.9860999 1.0146573 1.0455308 1.0794032 1.0902886 1.1383427 1.1464983 1.1858001 1.2198857 1.2472387 1.2919305 1.3111217 1.3260607 1.3761732 1.3937771 1.4512560 1.5210561 1.5644387 1.5820502 1.6138543 1.6662802 1.7655825 1.8061882 1.8407639 1.8739432 1.8986197 1.9427690 1.9596352 1.9846097 1.9906364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1050.009 Mflops Seclr4(Backtransform (CPU)) : 0.070 322.510 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.33333 0.33333 159 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3156123 -3.3149708 -3.3130739 -3.3124339 -3.3013361 -3.3007717 -1.6843325 -1.6755515 -0.7735806 -0.7370964 -0.4945947 -0.4933207 -0.4786317 -0.4750389 -0.4368411 -0.3682283 -0.1830224 -0.1185043 0.2877457 0.2942188 0.3376298 0.3425811 0.3462102 0.3496274 0.3561709 0.3672949 0.3710819 0.4052599 0.4151609 0.4454987 0.4638584 0.5049695 0.5123840 0.5249941 0.5366358 0.5669127 0.6748060 0.6967992 0.7306197 0.7443151 0.8308064 0.8599866 0.8685150 0.8770901 0.8783869 0.8915822 0.8930335 0.8980219 0.8999931 0.9033559 0.9078795 0.9143857 0.9186669 0.9236789 0.9480096 0.9526926 0.9611040 0.9877280 0.9892795 1.0162993 1.0446637 1.0756628 1.0945099 1.1359005 1.1465225 1.1728999 1.2107205 1.2534574 1.2879387 1.3125111 1.3260039 1.3851645 1.3994252 1.4565076 1.5198780 1.5648760 1.5994071 1.6284445 1.6853784 1.7611581 1.7990655 1.8221574 1.8695733 1.8936070 1.9290991 1.9540440 1.9716093 1.9847457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2253.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1063.009 Mflops Seclr4(Backtransform (CPU)) : 0.090 250.346 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.33333 0.41667 160 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3156120 -3.3149697 -3.3130741 -3.3124342 -3.3013359 -3.3007715 -1.6843313 -1.6755527 -0.7735817 -0.7371055 -0.4945880 -0.4930334 -0.4787836 -0.4750388 -0.4369889 -0.3682832 -0.1827826 -0.1186343 0.2874851 0.2950581 0.3352906 0.3428289 0.3460317 0.3495632 0.3588597 0.3649679 0.3694000 0.4066176 0.4167215 0.4452815 0.4640692 0.5052000 0.5123495 0.5248763 0.5366534 0.5658013 0.6759760 0.6994422 0.7334492 0.7439255 0.8299547 0.8598852 0.8678452 0.8771600 0.8778512 0.8928392 0.8933491 0.8969914 0.8995946 0.9034935 0.9076148 0.9155463 0.9178362 0.9229164 0.9467380 0.9496005 0.9582814 0.9895472 0.9926227 1.0168518 1.0442672 1.0714411 1.1008106 1.1332896 1.1480661 1.1613198 1.2036882 1.2604285 1.2843817 1.3131246 1.3261913 1.3900558 1.4030093 1.4611663 1.5176806 1.5662841 1.6048187 1.6511925 1.7113989 1.7572085 1.7797155 1.8002847 1.8685823 1.8905711 1.9203638 1.9498558 1.9646937 1.9834593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2341.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1081.681 Mflops Seclr4(Backtransform (CPU)) : 0.050 448.844 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.33333 0.50000 161 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3156121 -3.3149703 -3.3130733 -3.3124339 -3.3013337 -3.3007720 -1.6843308 -1.6755531 -0.7735814 -0.7371090 -0.4945858 -0.4929252 -0.4788419 -0.4750388 -0.4370427 -0.3683035 -0.1826944 -0.1186820 0.2873925 0.2953823 0.3343766 0.3429482 0.3459733 0.3496045 0.3611194 0.3628080 0.3687816 0.4071356 0.4172493 0.4452058 0.4641475 0.5052831 0.5123378 0.5248368 0.5366630 0.5653945 0.6764134 0.7004604 0.7344715 0.7437752 0.8296410 0.8598449 0.8676744 0.8774072 0.8774910 0.8933920 0.8939268 0.8963947 0.8994944 0.9035149 0.9074747 0.9159011 0.9177488 0.9227965 0.9464875 0.9480927 0.9575345 0.9900740 0.9939670 1.0169930 1.0442290 1.0698817 1.1036119 1.1320186 1.1514961 1.1541840 1.2012111 1.2633384 1.2829345 1.3133905 1.3262149 1.3913546 1.4042686 1.4631613 1.5166069 1.5670782 1.6058948 1.6619558 1.7376780 1.7504325 1.7584318 1.7921005 1.8680157 1.8912803 1.9162359 1.9482862 1.9631765 1.9836884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2238.025 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1230.260 Mflops Seclr4(Backtransform (CPU)) : 0.060 370.620 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.03704 0.37037 0.00000 162 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3153719 -3.3146922 -3.3133612 -3.3126829 -3.3012773 -3.3008284 -1.6829912 -1.6760151 -0.7732712 -0.7454352 -0.4944194 -0.4918630 -0.4792665 -0.4765052 -0.4279392 -0.3728902 -0.1750122 -0.1214584 0.2845630 0.2869874 0.3449086 0.3465733 0.3498224 0.3520834 0.3662407 0.3694236 0.3768843 0.3962022 0.4108313 0.4525321 0.4618546 0.4995824 0.5065373 0.5173436 0.5359895 0.5649060 0.6779531 0.6879992 0.7146911 0.7370864 0.8363053 0.8575100 0.8712159 0.8740807 0.8835469 0.8904766 0.8913740 0.8989118 0.9017287 0.9021686 0.9076923 0.9116822 0.9191125 0.9283256 0.9576258 0.9587252 0.9649996 0.9727394 0.9925881 0.9981770 1.0586548 1.0700294 1.1168052 1.1281099 1.1519154 1.2130428 1.2219295 1.2785033 1.2924331 1.3110968 1.3371490 1.3736308 1.3783209 1.4278878 1.4953413 1.5627765 1.5766234 1.6139610 1.6501333 1.7739696 1.7837099 1.8626849 1.8891505 1.8994236 1.9387380 1.9996111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1020.703 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.892 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.37037 0.08333 163 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3153718 -3.3146918 -3.3133616 -3.3126834 -3.3012774 -3.3008269 -1.6829907 -1.6760154 -0.7732726 -0.7454389 -0.4943220 -0.4918670 -0.4792757 -0.4765057 -0.4280148 -0.3729355 -0.1749060 -0.1214923 0.2841830 0.2872051 0.3447047 0.3469447 0.3498806 0.3520721 0.3647501 0.3703370 0.3764329 0.3961837 0.4117521 0.4525522 0.4618089 0.4996757 0.5065289 0.5172924 0.5359904 0.5645172 0.6783798 0.6887189 0.7156599 0.7371291 0.8360978 0.8577153 0.8709151 0.8740812 0.8830073 0.8905429 0.8917099 0.8991134 0.9015546 0.9024666 0.9077413 0.9118891 0.9191051 0.9281758 0.9550166 0.9568978 0.9690229 0.9734222 0.9879218 1.0019555 1.0579226 1.0719410 1.1123431 1.1285700 1.1523739 1.2098547 1.2244640 1.2678144 1.2988427 1.3105475 1.3410275 1.3744490 1.3759900 1.4356682 1.4975136 1.5644855 1.5756704 1.6142947 1.6517028 1.7746288 1.7818873 1.8613836 1.8878113 1.9001937 1.9377365 1.9946972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1068.077 Mflops Seclr4(Backtransform (CPU)) : 0.060 366.260 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.37037 0.16667 164 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3153714 -3.3146914 -3.3133616 -3.3126824 -3.3012753 -3.3008273 -1.6829899 -1.6760162 -0.7732770 -0.7454484 -0.4940513 -0.4918799 -0.4793038 -0.4765066 -0.4282207 -0.3730592 -0.1746141 -0.1215863 0.2834361 0.2874934 0.3444096 0.3475941 0.3500926 0.3520459 0.3625694 0.3709215 0.3752517 0.3964240 0.4140028 0.4526127 0.4616971 0.4999259 0.5065059 0.5171549 0.5359900 0.5634600 0.6795654 0.6907353 0.7183301 0.7372002 0.8354770 0.8583633 0.8702387 0.8741179 0.8816139 0.8911162 0.8923851 0.8991577 0.9014158 0.9030251 0.9071112 0.9124330 0.9193293 0.9278451 0.9499377 0.9554439 0.9723788 0.9757471 0.9840111 1.0053801 1.0558857 1.0771282 1.1025092 1.1294770 1.1523843 1.2006506 1.2284621 1.2569897 1.3019361 1.3087934 1.3466109 1.3750157 1.3814347 1.4490896 1.5040011 1.5687765 1.5752130 1.6151737 1.6571865 1.7751018 1.7775783 1.8558041 1.8850583 1.9016298 1.9339510 1.9833159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2198.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1043.802 Mflops Seclr4(Backtransform (CPU)) : 0.050 444.623 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.37037 0.25000 165 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3153709 -3.3146910 -3.3133617 -3.3126826 -3.3012757 -3.3008270 -1.6829887 -1.6760176 -0.7732831 -0.7454630 -0.4936646 -0.4919066 -0.4793523 -0.4765082 -0.4285022 -0.3732284 -0.1742132 -0.1217181 0.2827501 0.2875140 0.3442267 0.3479803 0.3505063 0.3520819 0.3611518 0.3701408 0.3737684 0.3971652 0.4166164 0.4527111 0.4615435 0.5002727 0.5064680 0.5169669 0.5359923 0.5620123 0.6812254 0.6936139 0.7219922 0.7372431 0.8345815 0.8591047 0.8688570 0.8741884 0.8798298 0.8918427 0.8928191 0.8989825 0.9012135 0.9035282 0.9065196 0.9133191 0.9191595 0.9270162 0.9453449 0.9537900 0.9676617 0.9817117 0.9854866 1.0065764 1.0530445 1.0832674 1.0933076 1.1301643 1.1509996 1.1877312 1.2249619 1.2584683 1.3013678 1.3058147 1.3476627 1.3802803 1.3929020 1.4591477 1.5119009 1.5676804 1.5864781 1.6170923 1.6678362 1.7680796 1.7779202 1.8419378 1.8829168 1.9005464 1.9283297 1.9727181 1.9985303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2239.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1081.681 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.037 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.37037 0.33333 166 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3153714 -3.3146909 -3.3133612 -3.3126822 -3.3012760 -3.3008284 -1.6829874 -1.6760189 -0.7732891 -0.7454770 -0.4932471 -0.4919525 -0.4794119 -0.4765096 -0.4287826 -0.3733988 -0.1738091 -0.1218535 0.2823069 0.2872481 0.3441271 0.3480478 0.3508214 0.3523432 0.3609605 0.3683129 0.3723240 0.3981677 0.4188636 0.4528363 0.4613963 0.5006279 0.5064227 0.5167765 0.5360095 0.5605733 0.6829523 0.6966142 0.7257383 0.7372077 0.8336981 0.8600730 0.8675938 0.8744175 0.8783101 0.8924747 0.8934195 0.8987724 0.9007305 0.9036601 0.9057824 0.9144902 0.9186497 0.9261292 0.9422203 0.9521567 0.9624691 0.9856931 0.9899960 1.0064288 1.0507466 1.0801107 1.0955729 1.1300729 1.1494945 1.1740011 1.2183809 1.2658185 1.2990936 1.3043024 1.3476923 1.3859484 1.4029541 1.4669711 1.5161395 1.5658051 1.6008681 1.6241707 1.6848739 1.7610770 1.7763231 1.8186491 1.8751100 1.8995026 1.9264462 1.9660642 1.9896745 1.9935242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3850.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1058.025 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.262 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.37037 0.41667 167 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3153719 -3.3146908 -3.3133614 -3.3126825 -3.3012762 -3.3008294 -1.6829865 -1.6760198 -0.7732934 -0.7454875 -0.4929032 -0.4920170 -0.4794634 -0.4765108 -0.4289868 -0.3735246 -0.1735111 -0.1219550 0.2821186 0.2868891 0.3440474 0.3480531 0.3508873 0.3526865 0.3619045 0.3661438 0.3711719 0.3989904 0.4203241 0.4529446 0.4612924 0.5008947 0.5063827 0.5166335 0.5360299 0.5595204 0.6842659 0.6988855 0.7285590 0.7371205 0.8329511 0.8606517 0.8666345 0.8745523 0.8772864 0.8924284 0.8945920 0.8977540 0.9002794 0.9036716 0.9052755 0.9154515 0.9178580 0.9255097 0.9405885 0.9505144 0.9591075 0.9877710 0.9940499 1.0059843 1.0493683 1.0743039 1.1016304 1.1292486 1.1498513 1.1620883 1.2140378 1.2713200 1.2961244 1.3052724 1.3477736 1.3905314 1.4073207 1.4736774 1.5163225 1.5656020 1.6059618 1.6385933 1.7082966 1.7589512 1.7671290 1.7929922 1.8601977 1.9058654 1.9256872 1.9623563 1.9807568 1.9881505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2289.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1090.266 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.037 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.37037 0.50000 168 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3153720 -3.3146906 -3.3133613 -3.3126819 -3.3012759 -3.3008290 -1.6829860 -1.6760201 -0.7732943 -0.7454904 -0.4927586 -0.4920571 -0.4794835 -0.4765112 -0.4290614 -0.3735700 -0.1734014 -0.1219925 0.2820816 0.2867207 0.3440070 0.3480701 0.3508829 0.3528270 0.3630810 0.3645885 0.3707145 0.3993097 0.4208286 0.4529883 0.4612554 0.5009949 0.5063711 0.5165845 0.5360445 0.5591414 0.6847573 0.6997285 0.7296242 0.7370661 0.8327771 0.8608867 0.8663488 0.8747354 0.8770803 0.8922575 0.8957463 0.8972364 0.9001369 0.9037281 0.9050820 0.9159252 0.9175496 0.9255240 0.9402237 0.9497991 0.9583099 0.9884656 0.9955721 1.0058325 1.0490759 1.0721673 1.1041674 1.1287484 1.1530312 1.1546934 1.2126901 1.2732438 1.2948626 1.3060913 1.3478013 1.3923792 1.4081531 1.4766101 1.5157142 1.5659062 1.6066860 1.6456281 1.7302406 1.7473103 1.7634661 1.7813458 1.8532437 1.9112409 1.9235190 1.9615521 1.9767365 1.9867989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2266.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1275.340 Mflops Seclr4(Backtransform (CPU)) : 0.070 312.131 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.03704 0.40741 0.00000 169 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3151121 -3.3144026 -3.3136577 -3.3129465 -3.3012146 -3.3008893 -1.6816800 -1.6766213 -0.7722915 -0.7527337 -0.4932570 -0.4894403 -0.4810594 -0.4781652 -0.4194693 -0.3790550 -0.1656793 -0.1261545 0.2803742 0.2830673 0.3480750 0.3485975 0.3522733 0.3545038 0.3685772 0.3715494 0.3826213 0.3910166 0.4161525 0.4533757 0.4640333 0.4952437 0.5017248 0.5093548 0.5366881 0.5581453 0.6853734 0.6900799 0.7113225 0.7286732 0.8395059 0.8554843 0.8702562 0.8709795 0.8856846 0.8906278 0.8931280 0.8997319 0.9026798 0.9027784 0.9075451 0.9121020 0.9183840 0.9282538 0.9502571 0.9530039 0.9660839 0.9741975 0.9914499 0.9963812 1.0709900 1.0724752 1.1160540 1.1184349 1.1575978 1.1987457 1.2486960 1.2775303 1.2906774 1.3191978 1.3616903 1.3650168 1.3870623 1.4228153 1.4860146 1.5788223 1.5875198 1.6188709 1.6547585 1.7315972 1.7883274 1.8749035 1.8975067 1.9011701 1.9049007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1043.554 Mflops Seclr4(Backtransform (CPU)) : 0.060 365.591 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.40741 0.08333 170 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3151126 -3.3144026 -3.3136574 -3.3129475 -3.3012146 -3.3008882 -1.6816796 -1.6766215 -0.7722938 -0.7527379 -0.4931638 -0.4894455 -0.4810428 -0.4781663 -0.4195568 -0.3791186 -0.1655690 -0.1261655 0.2799646 0.2830385 0.3476269 0.3494139 0.3523364 0.3544313 0.3679163 0.3720823 0.3822429 0.3909066 0.4167545 0.4534627 0.4638797 0.4953507 0.5017219 0.5092971 0.5366864 0.5578281 0.6857973 0.6907502 0.7120923 0.7288354 0.8392537 0.8556738 0.8699276 0.8710480 0.8849413 0.8907972 0.8932633 0.8997456 0.9022742 0.9032042 0.9074876 0.9121856 0.9183999 0.9282045 0.9475332 0.9532491 0.9683306 0.9748572 0.9878567 0.9982910 1.0696480 1.0746346 1.1140926 1.1170803 1.1574318 1.1971958 1.2489448 1.2707343 1.2948617 1.3184531 1.3635683 1.3658926 1.3855749 1.4325498 1.4878202 1.5800342 1.5863186 1.6185741 1.6558440 1.7320010 1.7860930 1.8684369 1.8954353 1.9033943 1.9086876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1062.497 Mflops Seclr4(Backtransform (CPU)) : 0.050 444.744 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.40741 0.16667 171 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3151131 -3.3144023 -3.3136571 -3.3129483 -3.3012128 -3.3008886 -1.6816791 -1.6766221 -0.7723008 -0.7527488 -0.4929065 -0.4894615 -0.4809990 -0.4781685 -0.4197964 -0.3792917 -0.1652667 -0.1261968 0.2790522 0.2827439 0.3474363 0.3506943 0.3525261 0.3542576 0.3666116 0.3728989 0.3811812 0.3907580 0.4182908 0.4537292 0.4634496 0.4956300 0.5017159 0.5091488 0.5366740 0.5569638 0.6869974 0.6925843 0.7142225 0.7292854 0.8388170 0.8563445 0.8690947 0.8712558 0.8833896 0.8911159 0.8934554 0.8997050 0.9020380 0.9034874 0.9063913 0.9126658 0.9184185 0.9283106 0.9429146 0.9525905 0.9719789 0.9764253 0.9843600 0.9992988 1.0661707 1.0803286 1.1045431 1.1191469 1.1560191 1.1912110 1.2456789 1.2678903 1.2969316 1.3164319 1.3640452 1.3677027 1.3930247 1.4496648 1.4939622 1.5817048 1.5857770 1.6177230 1.6602182 1.7328751 1.7796138 1.8541163 1.8921579 1.9066438 1.9139696 1.9873338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 1130.180 Mflops Seclr4(Backtransform (CPU)) : 0.060 368.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.40741 0.25000 172 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3151126 -3.3144022 -3.3136568 -3.3129478 -3.3012124 -3.3008881 -1.6816782 -1.6766231 -0.7723092 -0.7527632 -0.4925428 -0.4894881 -0.4809447 -0.4781717 -0.4201236 -0.3795290 -0.1648509 -0.1262425 0.2781113 0.2820149 0.3477352 0.3518989 0.3530504 0.3540807 0.3650869 0.3733884 0.3796770 0.3908617 0.4201579 0.4541891 0.4628048 0.4960228 0.5016967 0.5089531 0.5366797 0.5557872 0.6887198 0.6951041 0.7172206 0.7298330 0.8382844 0.8574160 0.8680047 0.8715087 0.8814483 0.8912852 0.8941553 0.8995253 0.9020646 0.9036238 0.9055427 0.9136233 0.9185070 0.9283852 0.9385876 0.9517703 0.9692446 0.9808859 0.9860755 0.9985909 1.0615594 1.0867283 1.0948570 1.1216675 1.1528989 1.1806581 1.2388512 1.2741633 1.2966355 1.3135583 1.3623364 1.3713080 1.4069935 1.4630763 1.5045533 1.5775056 1.5947599 1.6167571 1.6696604 1.7334970 1.7704859 1.8353586 1.8850529 1.9057593 1.9207137 1.9760627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1867.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1056.241 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.457 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.40741 0.33333 173 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3151125 -3.3144020 -3.3136561 -3.3129478 -3.3012126 -3.3008890 -1.6816773 -1.6766240 -0.7723186 -0.7527774 -0.4921620 -0.4895246 -0.4808963 -0.4781750 -0.4204512 -0.3797674 -0.1644319 -0.1262919 0.2774506 0.2809809 0.3484454 0.3522826 0.3538627 0.3545602 0.3633883 0.3735114 0.3781198 0.3912075 0.4218001 0.4548009 0.4620547 0.4964200 0.5016649 0.5087614 0.5366922 0.5546144 0.6905449 0.6976096 0.7203348 0.7302890 0.8379015 0.8585585 0.8668052 0.8718919 0.8795658 0.8913321 0.8946284 0.8993877 0.9020596 0.9035242 0.9043700 0.9146015 0.9181172 0.9282596 0.9352615 0.9509817 0.9643582 0.9852222 0.9899351 0.9976187 1.0575658 1.0817231 1.0978781 1.1235411 1.1494723 1.1682982 1.2341201 1.2799772 1.2983266 1.3104883 1.3614991 1.3754446 1.4177554 1.4722137 1.5148611 1.5734471 1.6050953 1.6197700 1.6848072 1.7336438 1.7622727 1.8120602 1.8680394 1.9054060 1.9274957 1.9705413 1.9881915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1088.418 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.145 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.40741 0.41667 174 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3151132 -3.3144018 -3.3136575 -3.3129483 -3.3012133 -3.3008900 -1.6816766 -1.6766247 -0.7723256 -0.7527886 -0.4918682 -0.4895614 -0.4808650 -0.4781779 -0.4206915 -0.3799433 -0.1641231 -0.1263307 0.2771862 0.2799935 0.3492718 0.3522235 0.3538274 0.3562304 0.3616458 0.3734579 0.3769416 0.3915698 0.4228814 0.4553920 0.4613897 0.4967188 0.5016309 0.5086168 0.5367052 0.5537548 0.6919503 0.6994343 0.7227375 0.7305196 0.8376417 0.8593836 0.8658380 0.8720905 0.8782492 0.8910668 0.8950627 0.8992228 0.9017508 0.9033403 0.9033797 0.9151816 0.9175069 0.9281531 0.9335139 0.9503777 0.9607100 0.9879608 0.9918113 0.9983979 1.0550599 1.0748458 1.1036370 1.1243034 1.1480678 1.1574370 1.2319060 1.2816739 1.3025558 1.3080098 1.3612940 1.3788979 1.4225883 1.4787104 1.5207322 1.5716013 1.6070164 1.6305383 1.7043501 1.7334438 1.7587323 1.7861062 1.8481650 1.9047430 1.9336845 1.9702862 1.9808494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1127.712 Mflops Seclr4(Backtransform (CPU)) : 0.070 320.737 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.40741 0.50000 175 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3151131 -3.3144012 -3.3136576 -3.3129479 -3.3012134 -3.3008892 -1.6816763 -1.6766249 -0.7723276 -0.7527920 -0.4917564 -0.4895774 -0.4808539 -0.4781789 -0.4207794 -0.3800070 -0.1640097 -0.1263452 0.2771682 0.2795529 0.3496788 0.3521204 0.3538150 0.3572317 0.3606311 0.3734202 0.3765031 0.3917240 0.4232533 0.4556547 0.4611092 0.4968292 0.5016218 0.5085690 0.5367165 0.5534516 0.6924877 0.7000952 0.7236660 0.7305761 0.8377248 0.8597338 0.8654735 0.8722725 0.8780145 0.8907989 0.8954674 0.8994041 0.9017874 0.9030396 0.9034607 0.9156729 0.9171927 0.9283486 0.9331152 0.9503027 0.9595606 0.9890017 0.9918168 0.9994136 1.0544467 1.0723005 1.1059035 1.1244508 1.1504163 1.1506123 1.2313615 1.2818633 1.3048990 1.3068549 1.3612802 1.3802981 1.4236829 1.4812353 1.5223967 1.5714301 1.6068343 1.6356488 1.7207627 1.7283320 1.7632702 1.7680553 1.8388657 1.9041970 1.9366699 1.9714356 1.9784568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5128.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2197.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 1004.094 Mflops Seclr4(Backtransform (CPU)) : 0.050 446.516 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.44444 0.00000 176 MATRIX SIZE 1025 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3148382 -3.3141088 -3.3139577 -3.3132281 -3.3011503 -3.3009533 -1.6804371 -1.6773712 -0.7704829 -0.7588848 -0.4914065 -0.4872595 -0.4831545 -0.4800045 -0.4109026 -0.3862105 -0.1563700 -0.1321199 0.2776124 0.2796940 0.3497793 0.3513599 0.3537626 0.3550842 0.3688775 0.3751004 0.3878480 0.3878609 0.4222755 0.4472995 0.4710596 0.4910742 0.4983997 0.5022193 0.5386599 0.5517811 0.6921748 0.6930930 0.7086684 0.7205735 0.8426366 0.8527074 0.8686512 0.8688734 0.8872742 0.8903572 0.8947685 0.8991818 0.9029917 0.9031623 0.9093020 0.9121959 0.9170209 0.9255564 0.9441566 0.9482881 0.9690520 0.9744275 0.9908841 0.9941631 1.0773478 1.0832454 1.1047493 1.1147988 1.1630768 1.1863599 1.2734476 1.2834145 1.2870054 1.3272240 1.3565402 1.3657905 1.3956424 1.4123442 1.5021623 1.5829854 1.5988818 1.6201274 1.6585725 1.6937182 1.7925765 1.8592040 1.8846559 1.8999424 1.9298129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1861.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1131.955 Mflops Seclr4(Backtransform (CPU)) : 0.050 442.170 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.44444 0.08333 177 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3148379 -3.3141082 -3.3139576 -3.3132270 -3.3011501 -3.3009517 -1.6804368 -1.6773713 -0.7704853 -0.7588883 -0.4913230 -0.4872588 -0.4831208 -0.4800050 -0.4109949 -0.3862865 -0.1562697 -0.1321007 0.2771948 0.2794751 0.3497119 0.3518435 0.3538531 0.3551508 0.3685708 0.3754742 0.3876370 0.3877430 0.4225321 0.4472952 0.4709598 0.4911667 0.4984114 0.5021916 0.5386438 0.5515600 0.6924648 0.6938200 0.7092544 0.7208747 0.8425961 0.8529989 0.8687152 0.8688109 0.8868441 0.8905165 0.8948344 0.8992945 0.9027672 0.9035470 0.9093549 0.9125255 0.9172237 0.9256851 0.9426305 0.9484410 0.9705611 0.9754584 0.9883469 0.9946335 1.0795450 1.0814794 1.1059586 1.1112596 1.1623330 1.1851909 1.2684114 1.2838011 1.2890120 1.3267289 1.3569981 1.3651298 1.3969435 1.4230942 1.5036069 1.5843290 1.5975885 1.6193206 1.6596425 1.6943876 1.7892267 1.8508658 1.8886579 1.8998620 1.9322071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3918.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2159.367 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1022.309 Mflops Seclr4(Backtransform (CPU)) : 0.050 446.495 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.44444 0.16667 178 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3148382 -3.3141076 -3.3139573 -3.3132269 -3.3011483 -3.3009520 -1.6804365 -1.6773716 -0.7704938 -0.7588984 -0.4910942 -0.4872595 -0.4830283 -0.4800076 -0.4112478 -0.3864957 -0.1559949 -0.1320495 0.2761795 0.2787582 0.3498287 0.3529262 0.3540769 0.3553563 0.3677120 0.3764591 0.3871338 0.3873024 0.4232100 0.4472944 0.4706728 0.4913957 0.4984422 0.5021083 0.5385859 0.5509554 0.6934952 0.6955376 0.7108895 0.7216641 0.8425585 0.8537348 0.8682314 0.8690654 0.8854551 0.8904648 0.8950063 0.8992408 0.9024600 0.9036346 0.9085124 0.9130718 0.9173542 0.9258178 0.9395733 0.9482370 0.9735101 0.9776717 0.9850494 0.9937365 1.0766441 1.0851490 1.1023081 1.1094140 1.1595810 1.1804652 1.2598151 1.2879570 1.2892964 1.3252589 1.3580827 1.3637667 1.4072498 1.4417307 1.5086219 1.5886563 1.5942011 1.6167889 1.6637036 1.6960029 1.7798812 1.8345155 1.8909574 1.9002314 1.9372960 1.9932646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2238.025 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1113.092 Mflops Seclr4(Backtransform (CPU)) : 0.070 321.368 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.44444 0.25000 179 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3148380 -3.3141069 -3.3139566 -3.3132268 -3.3011480 -3.3009519 -1.6804359 -1.6773722 -0.7705044 -0.7589129 -0.4907741 -0.4872652 -0.4829030 -0.4800118 -0.4115941 -0.3867828 -0.1556175 -0.1319818 0.2750055 0.2775888 0.3503251 0.3542436 0.3543389 0.3557432 0.3664319 0.3777745 0.3861623 0.3868677 0.4240786 0.4473371 0.4702776 0.4917019 0.4984770 0.5020074 0.5385221 0.5501281 0.6951630 0.6976789 0.7132048 0.7226951 0.8425801 0.8547622 0.8674555 0.8694391 0.8836235 0.8900683 0.8953514 0.8991397 0.9025364 0.9035466 0.9076842 0.9137698 0.9175628 0.9256960 0.9366164 0.9478415 0.9719846 0.9813146 0.9860706 0.9920532 1.0702370 1.0887552 1.0955660 1.1135483 1.1546886 1.1716394 1.2537611 1.2875513 1.2953153 1.3231601 1.3595532 1.3641867 1.4208851 1.4576509 1.5183859 1.5881815 1.5989156 1.6130742 1.6723245 1.6977618 1.7671234 1.8161257 1.8839458 1.8989307 1.9424549 1.9845310 1.9945865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3941.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2313.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1043.463 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.885 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.44444 0.33333 180 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3148378 -3.3141073 -3.3139565 -3.3132274 -3.3011483 -3.3009518 -1.6804354 -1.6773728 -0.7705158 -0.7589280 -0.4904441 -0.4872782 -0.4827784 -0.4800166 -0.4119420 -0.3870712 -0.1552376 -0.1319169 0.2740523 0.2762253 0.3510718 0.3545264 0.3554076 0.3564998 0.3648923 0.3791341 0.3849479 0.3864710 0.4248731 0.4474371 0.4698703 0.4919959 0.4985073 0.5019164 0.5384649 0.5493052 0.6970352 0.6996538 0.7156556 0.7236128 0.8427791 0.8559360 0.8665381 0.8696990 0.8816466 0.8893697 0.8956448 0.8990471 0.9024150 0.9032119 0.9067100 0.9143720 0.9175967 0.9254806 0.9343966 0.9474287 0.9678475 0.9840327 0.9882511 0.9931725 1.0644166 1.0803412 1.1013853 1.1171392 1.1492898 1.1609751 1.2511036 1.2853901 1.3034797 1.3209276 1.3614361 1.3659742 1.4308925 1.4678163 1.5309818 1.5833398 1.6078833 1.6141184 1.6850972 1.6992894 1.7556945 1.7966812 1.8667315 1.8925304 1.9469787 1.9805626 1.9857091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 987.673 Mflops Seclr4(Backtransform (CPU)) : 0.050 449.916 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.44444 0.41667 181 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3148375 -3.3141067 -3.3139557 -3.3132273 -3.3011482 -3.3009525 -1.6804350 -1.6773731 -0.7705239 -0.7589377 -0.4901943 -0.4872924 -0.4826868 -0.4800203 -0.4121971 -0.3872824 -0.1549580 -0.1318710 0.2735597 0.2750393 0.3517632 0.3546055 0.3559807 0.3577376 0.3633665 0.3802855 0.3838204 0.3861756 0.4254149 0.4475491 0.4695737 0.4922043 0.4985338 0.5018622 0.5384309 0.5487098 0.6985759 0.7009679 0.7175833 0.7241909 0.8432467 0.8568589 0.8658723 0.8700135 0.8804415 0.8887991 0.8958411 0.8991930 0.9023226 0.9032752 0.9059415 0.9148544 0.9177528 0.9254072 0.9334148 0.9473380 0.9646267 0.9836090 0.9903181 0.9966016 1.0608313 1.0734387 1.1065957 1.1193305 1.1459687 1.1518867 1.2504655 1.2838242 1.3099649 1.3189473 1.3630500 1.3679191 1.4355671 1.4733452 1.5411554 1.5805779 1.6053689 1.6272758 1.6956093 1.7038396 1.7515962 1.7765710 1.8471743 1.8837353 1.9512324 1.9748593 1.9905512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1195.182 Mflops Seclr4(Backtransform (CPU)) : 0.070 320.737 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.44444 0.50000 182 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3148384 -3.3141065 -3.3139551 -3.3132267 -3.3011496 -3.3009530 -1.6804349 -1.6773732 -0.7705267 -0.7589425 -0.4901010 -0.4872989 -0.4826539 -0.4800219 -0.4122909 -0.3873599 -0.1548553 -0.1318544 0.2734814 0.2745065 0.3520474 0.3546195 0.3561484 0.3584689 0.3625670 0.3808270 0.3832718 0.3860609 0.4256077 0.4475990 0.4694618 0.4922785 0.4985444 0.5018409 0.5384166 0.5484893 0.6991929 0.7013982 0.7183328 0.7243673 0.8434201 0.8572570 0.8656506 0.8700749 0.8801577 0.8886441 0.8958401 0.8993144 0.9021778 0.9033064 0.9055582 0.9150731 0.9176274 0.9254506 0.9331963 0.9473370 0.9635181 0.9830592 0.9913293 0.9981494 1.0596970 1.0707613 1.1085641 1.1200377 1.1460767 1.1471216 1.2504272 1.2832287 1.3126989 1.3178628 1.3636426 1.3688099 1.4366934 1.4751240 1.5448461 1.5800493 1.6042193 1.6327939 1.6978549 1.7091561 1.7588241 1.7596281 1.8381676 1.8796702 1.9533337 1.9728983 1.9939019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2311.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1097.347 Mflops Seclr4(Backtransform (CPU)) : 0.050 454.417 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.48148 0.00000 183 MATRIX SIZE 1028 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3145512 -3.3142572 -3.3138124 -3.3135173 -3.3010846 -3.3010185 -1.6792909 -1.6782638 -0.7677097 -0.7638672 -0.4891225 -0.4869335 -0.4837493 -0.4819678 -0.4023753 -0.3940703 -0.1474573 -0.1392821 0.2766253 0.2774043 0.3516985 0.3529605 0.3540630 0.3541529 0.3712765 0.3742963 0.3884670 0.3896283 0.4300705 0.4389169 0.4787655 0.4858254 0.4968356 0.4977454 0.5418719 0.5462789 0.6959837 0.6965571 0.7084792 0.7132610 0.8459545 0.8494362 0.8677135 0.8679332 0.8888268 0.8898776 0.8964073 0.8978458 0.9033191 0.9034770 0.9122040 0.9125915 0.9168660 0.9209003 0.9429742 0.9448455 0.9716625 0.9735425 0.9912170 0.9923379 1.0842592 1.0910925 1.0986269 1.1071846 1.1691221 1.1766141 1.2787925 1.2827411 1.3110584 1.3313722 1.3489594 1.3498629 1.4025460 1.4071284 1.5339919 1.5660001 1.6095061 1.6173895 1.6630837 1.6716890 1.8037521 1.8265123 1.8926051 1.8975967 1.9580093 1.9868276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3988.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2243.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 997.121 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.474 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.48148 0.08333 184 MATRIX SIZE 1025 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3145511 -3.3142569 -3.3138122 -3.3135174 -3.3010841 -3.3010166 -1.6792907 -1.6782638 -0.7677127 -0.7638707 -0.4890526 -0.4868897 -0.4837399 -0.4819679 -0.4024667 -0.3941560 -0.1473780 -0.1392310 0.2762250 0.2770645 0.3517041 0.3531579 0.3541108 0.3545880 0.3711286 0.3743881 0.3884688 0.3896537 0.4300775 0.4388648 0.4787063 0.4858359 0.4968619 0.4977707 0.5418125 0.5461476 0.6963509 0.6971001 0.7089524 0.7136654 0.8461283 0.8497136 0.8677941 0.8678816 0.8885400 0.8898441 0.8963382 0.8979532 0.9030940 0.9034903 0.9121715 0.9129107 0.9170189 0.9207166 0.9422633 0.9446102 0.9729588 0.9748075 0.9895082 0.9916278 1.0862582 1.0909335 1.0980815 1.1042457 1.1680726 1.1754973 1.2757384 1.2821767 1.3113472 1.3306971 1.3486019 1.3507176 1.4070240 1.4150650 1.5353606 1.5674358 1.6081393 1.6161486 1.6641436 1.6726945 1.7993254 1.8209696 1.8938882 1.8979981 1.9597998 1.9874792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 1000.558 Mflops Seclr4(Backtransform (CPU)) : 0.050 446.495 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.48148 0.16667 185 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3145509 -3.3142560 -3.3138118 -3.3135158 -3.3010819 -3.3010169 -1.6792907 -1.6782638 -0.7677217 -0.7638801 -0.4888629 -0.4867719 -0.4837120 -0.4819683 -0.4027170 -0.3943907 -0.1471610 -0.1390925 0.2751830 0.2761091 0.3518872 0.3534864 0.3547391 0.3553124 0.3707231 0.3746433 0.3884863 0.3896600 0.4301091 0.4387263 0.4785452 0.4858523 0.4969506 0.4978364 0.5416419 0.5457891 0.6974536 0.6984889 0.7102625 0.7147531 0.8465126 0.8503435 0.8677035 0.8678986 0.8876152 0.8893254 0.8964448 0.8979877 0.9030796 0.9035285 0.9119859 0.9133772 0.9172166 0.9206435 0.9407792 0.9440689 0.9757358 0.9775064 0.9865125 0.9894167 1.0863528 1.0904241 1.0975541 1.1008511 1.1644098 1.1713192 1.2705693 1.2802141 1.3129089 1.3292858 1.3492129 1.3525180 1.4195951 1.4308837 1.5402638 1.5723293 1.6043779 1.6125754 1.6678601 1.6754011 1.7876580 1.8074223 1.8944489 1.8980294 1.9631167 1.9866136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3941.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2217.359 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1478.239 Mflops Seclr4(Backtransform (CPU)) : 0.050 448.250 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.03704 0.48148 0.25000 186 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3145517 -3.3142558 -3.3138109 -3.3135154 -3.3010825 -3.3010170 -1.6792905 -1.6782641 -0.7677345 -0.7638942 -0.4886007 -0.4866178 -0.4836702 -0.4819700 -0.4030602 -0.3947130 -0.1468641 -0.1389042 0.2738539 0.2747613 0.3523295 0.3538942 0.3556411 0.3561246 0.3701573 0.3749959 0.3884970 0.3895386 0.4301566 0.4385629 0.4783157 0.4858552 0.4970653 0.4979303 0.5414110 0.5452958 0.6991129 0.7002817 0.7120773 0.7161909 0.8470631 0.8512355 0.8673317 0.8679569 0.8860611 0.8883174 0.8964811 0.8979649 0.9027450 0.9031223 0.9113335 0.9135714 0.9174571 0.9203159 0.9392509 0.9433569 0.9757218 0.9795566 0.9864253 0.9882938 1.0784568 1.0852514 1.0998098 1.1061514 1.1580248 1.1637262 1.2671414 1.2785762 1.3157872 1.3279880 1.3514046 1.3550398 1.4334087 1.4459748 1.5497800 1.5817988 1.5993758 1.6075415 1.6745894 1.6791178 1.7725871 1.7909499 1.8882818 1.8936858 1.9630381 1.9793631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1062.497 Mflops Seclr4(Backtransform (CPU)) : 0.050 444.744 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.48148 0.33333 187 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3145515 -3.3142554 -3.3138098 -3.3135153 -3.3010822 -3.3010166 -1.6792903 -1.6782642 -0.7677472 -0.7639079 -0.4883333 -0.4864704 -0.4836221 -0.4819719 -0.4034048 -0.3950366 -0.1465660 -0.1387167 0.2726280 0.2733689 0.3528989 0.3543466 0.3564796 0.3568745 0.3695795 0.3753651 0.3884915 0.3892803 0.4302191 0.4384359 0.4780837 0.4858488 0.4971927 0.4980428 0.5411951 0.5448156 0.7009554 0.7019885 0.7139674 0.7175661 0.8477885 0.8523260 0.8670047 0.8680488 0.8844159 0.8870843 0.8970024 0.8982766 0.9026396 0.9029691 0.9105868 0.9137332 0.9180268 0.9203002 0.9382802 0.9429077 0.9725387 0.9781462 0.9895978 0.9914740 1.0709722 1.0765428 1.1059221 1.1112406 1.1507935 1.1547722 1.2661052 1.2778827 1.3191176 1.3269401 1.3547148 1.3577453 1.4432158 1.4561352 1.5629696 1.5913700 1.5986460 1.6027912 1.6825778 1.6837127 1.7592611 1.7753652 1.8727619 1.8816397 1.9608967 1.9715462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2303.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1114.445 Mflops Seclr4(Backtransform (CPU)) : 0.050 440.382 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.48148 0.41667 188 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3145502 -3.3142552 -3.3138095 -3.3135145 -3.3010829 -3.3010167 -1.6792901 -1.6782643 -0.7677566 -0.7639171 -0.4881345 -0.4863674 -0.4835825 -0.4819735 -0.4036576 -0.3952737 -0.1463473 -0.1385802 0.2718225 0.2722906 0.3533706 0.3546978 0.3570683 0.3574086 0.3691479 0.3756495 0.3884796 0.3889992 0.4302693 0.4383695 0.4779163 0.4858312 0.4972924 0.4981306 0.5410385 0.5444667 0.7024680 0.7031043 0.7153968 0.7185071 0.8486515 0.8533259 0.8666615 0.8681207 0.8833949 0.8862897 0.8969619 0.8982884 0.9026878 0.9030160 0.9101565 0.9133341 0.9183469 0.9208123 0.9378473 0.9427764 0.9697836 0.9760880 0.9928253 0.9950271 1.0660519 1.0704077 1.1103144 1.1146340 1.1455023 1.1475452 1.2662646 1.2776661 1.3218536 1.3259774 1.3579516 1.3597061 1.4479743 1.4612473 1.5744853 1.5902752 1.5982886 1.6115725 1.6844788 1.6919572 1.7529711 1.7632091 1.8544619 1.8667676 1.9608446 1.9680780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2303.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 1123.505 Mflops Seclr4(Backtransform (CPU)) : 0.060 366.985 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.48148 0.50000 189 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3145495 -3.3142542 -3.3138093 -3.3135154 -3.3010835 -3.3010173 -1.6792900 -1.6782643 -0.7677595 -0.7639208 -0.4880609 -0.4863315 -0.4835667 -0.4819742 -0.4037500 -0.3953605 -0.1462672 -0.1385305 0.2715803 0.2718509 0.3535542 0.3548305 0.3572860 0.3575969 0.3689852 0.3757535 0.3884813 0.3888680 0.4302881 0.4383498 0.4778530 0.4858292 0.4973284 0.4981600 0.5409756 0.5443345 0.7031733 0.7033787 0.7159422 0.7188295 0.8489257 0.8536491 0.8665325 0.8681012 0.8828848 0.8859276 0.8969234 0.8982853 0.9026514 0.9030705 0.9096585 0.9133349 0.9184421 0.9205836 0.9377935 0.9427308 0.9686779 0.9751945 0.9940531 0.9964612 1.0643395 1.0680977 1.1118538 1.1157414 1.1438607 1.1444652 1.2664491 1.2775980 1.3231184 1.3253344 1.3595373 1.3601821 1.4492276 1.4627251 1.5782985 1.5907575 1.5966032 1.6173842 1.6847766 1.6952610 1.7549092 1.7557371 1.8460332 1.8599107 1.9612843 1.9672287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3526.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1037.343 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.406 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.07407 0.00000 190 MATRIX SIZE 1019 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3165828 -3.3162459 -3.3117416 -3.3114093 -3.3016038 -3.3005175 -1.6912813 -1.6747310 -0.7695278 -0.6740261 -0.5081253 -0.4892910 -0.4763276 -0.4748380 -0.4710085 -0.3730381 -0.2175017 -0.1126073 0.2750098 0.3049268 0.3175510 0.3290055 0.3307633 0.3468055 0.3475201 0.3649548 0.3976189 0.4034725 0.4067829 0.4445817 0.4542774 0.5195778 0.5479170 0.5700768 0.5757077 0.5834683 0.6191344 0.7382340 0.7622058 0.7819102 0.8016683 0.8461063 0.8732946 0.8820116 0.8860155 0.8895918 0.8932152 0.8975536 0.8989416 0.9063227 0.9100407 0.9169450 0.9170794 0.9225781 0.9230952 0.9271300 0.9675048 0.9792439 1.0067272 1.0372467 1.0406764 1.0792779 1.0914442 1.1067609 1.1373543 1.1420595 1.1523752 1.2534788 1.2846142 1.3011525 1.3067167 1.4045063 1.4083201 1.4586039 1.4861447 1.5058223 1.5207546 1.5689041 1.6772485 1.6898883 1.7484226 1.7593177 1.7741002 1.8967971 1.9132219 1.9510877 1.9839829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5098.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2141.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 1019.618 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.367 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.07407 0.08333 191 MATRIX SIZE 1023 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165832 -3.3162462 -3.3117419 -3.3114080 -3.3016042 -3.3005192 -1.6912807 -1.6747319 -0.7695184 -0.6740272 -0.5081777 -0.4892908 -0.4766365 -0.4746776 -0.4710082 -0.3726079 -0.2178916 -0.1124346 0.2736654 0.3057043 0.3174617 0.3281441 0.3297301 0.3476072 0.3489855 0.3662941 0.3968995 0.4025715 0.4070236 0.4448853 0.4544660 0.5198461 0.5479119 0.5700715 0.5757895 0.5842786 0.6191548 0.7359065 0.7603791 0.7825061 0.8032022 0.8452846 0.8734884 0.8821248 0.8859093 0.8902836 0.8936509 0.8975732 0.8990147 0.9060371 0.9097089 0.9156750 0.9176924 0.9226513 0.9228968 0.9289211 0.9662194 0.9794890 1.0071027 1.0362062 1.0393395 1.0830549 1.0913805 1.1040512 1.1392115 1.1434834 1.1518959 1.2475020 1.2856820 1.2987545 1.3040511 1.4057795 1.4126617 1.4607701 1.4802963 1.5056813 1.5202279 1.5847101 1.6774959 1.6902136 1.7476862 1.7566983 1.7723221 1.8969884 1.9120718 1.9475694 1.9766972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1824.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1045.027 Mflops Seclr4(Backtransform (CPU)) : 0.070 322.634 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.07407 0.07407 0.16667 192 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165825 -3.3162456 -3.3117418 -3.3114067 -3.3016005 -3.3005211 -1.6912786 -1.6747341 -0.7694908 -0.6740236 -0.5083218 -0.4892900 -0.4773030 -0.4744075 -0.4710082 -0.3714311 -0.2189584 -0.1119656 0.2703380 0.3075489 0.3172190 0.3262229 0.3273926 0.3494781 0.3527009 0.3698092 0.3948182 0.4004078 0.4073800 0.4456823 0.4549556 0.5206002 0.5478935 0.5700719 0.5760335 0.5865882 0.6192141 0.7300817 0.7559517 0.7834294 0.8070153 0.8433189 0.8740035 0.8823764 0.8866655 0.8922873 0.8946471 0.8984008 0.8991875 0.9062000 0.9097999 0.9142573 0.9178433 0.9223518 0.9231660 0.9328868 0.9628196 0.9807997 1.0090352 1.0273771 1.0446695 1.0899410 1.0907787 1.0971126 1.1427746 1.1502173 1.1506710 1.2345339 1.2848520 1.2925084 1.2961620 1.4101638 1.4213953 1.4665609 1.4717933 1.5070484 1.5230792 1.6191997 1.6786606 1.6910587 1.7451040 1.7498890 1.7655489 1.8976392 1.9100275 1.9416790 1.9558629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5128.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2243.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1293.562 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.852 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.07407 0.07407 0.25000 193 MATRIX SIZE 1025 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165825 -3.3162465 -3.3117426 -3.3114068 -3.3016006 -3.3005228 -1.6912756 -1.6747374 -0.7694527 -0.6740243 -0.5085225 -0.4892902 -0.4780486 -0.4741899 -0.4710088 -0.3698209 -0.2204233 -0.1113342 0.2663373 0.3096362 0.3168913 0.3241792 0.3248259 0.3517016 0.3576192 0.3743001 0.3915457 0.3976318 0.4076320 0.4466726 0.4556011 0.5216484 0.5478532 0.5700578 0.5763729 0.5899363 0.6192871 0.7228253 0.7506661 0.7834983 0.8115208 0.8403638 0.8743597 0.8819214 0.8889108 0.8942706 0.8958022 0.8993186 0.8999442 0.9066136 0.9097730 0.9126153 0.9175760 0.9212796 0.9235041 0.9371024 0.9581917 0.9825057 1.0133713 1.0174489 1.0514086 1.0855395 1.0917652 1.0952723 1.1460260 1.1490314 1.1638242 1.2198517 1.2801489 1.2830147 1.2847806 1.4143219 1.4273602 1.4727814 1.4741276 1.5079233 1.5347360 1.6590332 1.6811213 1.6924823 1.7397090 1.7410276 1.7516547 1.8984276 1.9053364 1.9325617 1.9391869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4513.361 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2166.413 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1183.832 Mflops Seclr4(Backtransform (CPU)) : 0.060 391.129 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.07407 0.33333 194 MATRIX SIZE 1027 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165829 -3.3162457 -3.3117426 -3.3114070 -3.3015996 -3.3005233 -1.6912726 -1.6747407 -0.7694138 -0.6740245 -0.5087271 -0.4892909 -0.4787029 -0.4740454 -0.4710096 -0.3682047 -0.2218976 -0.1107120 0.2627713 0.3114712 0.3165682 0.3225172 0.3226113 0.3538314 0.3630719 0.3785661 0.3873889 0.3948087 0.4077922 0.4475725 0.4562219 0.5227199 0.5478127 0.5700518 0.5767300 0.5935768 0.6193729 0.7160318 0.7459764 0.7826239 0.8158419 0.8371428 0.8746461 0.8816521 0.8924076 0.8957797 0.8971017 0.8997650 0.9012955 0.9072269 0.9104959 0.9108875 0.9169938 0.9199165 0.9238918 0.9404925 0.9534148 0.9851471 1.0084638 1.0201261 1.0578674 1.0762039 1.0895998 1.0983198 1.1475058 1.1491602 1.1821130 1.2064116 1.2664559 1.2741834 1.2767934 1.4141544 1.4313429 1.4796630 1.4814003 1.5083910 1.5584851 1.6791708 1.6851353 1.7079595 1.7316981 1.7337082 1.7349261 1.8834674 1.8997772 1.9278833 1.9421879 1.9936484 1.9966726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1032 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1032 128 allocate hpanel 1.0 MB dimensions 1032 128 allocate spanelus 1.0 MB dimensions 1032 128 allocate slen 1.0 MB dimensions 1032 128 allocate x2 1.0 MB dimensions 1032 128 allocate legendre 13.1 MB dimensions 1032 13 128 allocate al,bl (row) 0.3 MB dimensions 1032 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1032 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5233.832 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2198.210 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1093.637 Mflops Seclr4(Backtransform (CPU)) : 0.060 394.946 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.07407 0.41667 195 MATRIX SIZE 1032 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165835 -3.3162458 -3.3117436 -3.3114079 -3.3016003 -3.3005240 -1.6912705 -1.6747432 -0.7693861 -0.6740254 -0.5088799 -0.4892910 -0.4791454 -0.4739654 -0.4710101 -0.3670178 -0.2229836 -0.1102624 0.2603600 0.3127865 0.3163306 0.3210528 0.3214596 0.3554159 0.3683811 0.3816839 0.3828772 0.3925468 0.4078812 0.4481776 0.4566664 0.5235166 0.5477739 0.5700421 0.5769984 0.5964553 0.6194267 0.7111792 0.7427987 0.7815342 0.8192346 0.8342061 0.8746503 0.8813995 0.8949698 0.8967598 0.8985533 0.9008946 0.9020710 0.9072482 0.9093875 0.9118861 0.9165452 0.9181556 0.9239888 0.9429113 0.9492805 0.9883430 1.0009748 1.0274604 1.0625689 1.0684272 1.0873312 1.0998097 1.1464626 1.1515331 1.1968280 1.2028236 1.2469398 1.2695647 1.2711529 1.4118495 1.4351143 1.4837859 1.4865767 1.5094107 1.5919432 1.6624812 1.6903069 1.7151464 1.7228462 1.7230352 1.7600715 1.8508795 1.9012068 1.9335069 1.9496353 1.9808670 1.9942273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1905.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1097.347 Mflops Seclr4(Backtransform (CPU)) : 0.070 335.906 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.07407 0.50000 196 MATRIX SIZE 1028 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3165829 -3.3162468 -3.3117441 -3.3114062 -3.3015999 -3.3005236 -1.6912698 -1.6747440 -0.7693758 -0.6740268 -0.5089366 -0.4892919 -0.4793011 -0.4739405 -0.4710094 -0.3665816 -0.2233827 -0.1100991 0.2595134 0.3132885 0.3162450 0.3204646 0.3210987 0.3560198 0.3714156 0.3801081 0.3828812 0.3916160 0.4079145 0.4483899 0.4568333 0.5238082 0.5477586 0.5700503 0.5770978 0.5975680 0.6194536 0.7094151 0.7416862 0.7810559 0.8207132 0.8328857 0.8747015 0.8816056 0.8958799 0.8972292 0.8990375 0.9023693 0.9023712 0.9063914 0.9089376 0.9131185 0.9165257 0.9167359 0.9242434 0.9444058 0.9469875 0.9909961 0.9969274 1.0310674 1.0643948 1.0649645 1.0862538 1.1002722 1.1461159 1.1524592 1.1933307 1.2207471 1.2294714 1.2678907 1.2690762 1.4108057 1.4366511 1.4848779 1.4884634 1.5100450 1.6268738 1.6317744 1.6933708 1.7139338 1.7186163 1.7194116 1.7878183 1.8258111 1.9018410 1.9366313 1.9562478 1.9723206 1.9971569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3918.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2159.367 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1045.027 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.406 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.11111 0.00000 197 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165842 -3.3160846 -3.3119074 -3.3114126 -3.3015841 -3.3005361 -1.6907123 -1.6747101 -0.7700712 -0.6809671 -0.5092603 -0.4827817 -0.4781646 -0.4746222 -0.4717999 -0.3695283 -0.2157141 -0.1125480 0.2786570 0.3028781 0.3199334 0.3280645 0.3318578 0.3468170 0.3495098 0.3685928 0.3925169 0.4016427 0.4091720 0.4410978 0.4556432 0.5194268 0.5452860 0.5639910 0.5692980 0.5838376 0.6234186 0.7377766 0.7482311 0.7755490 0.8087943 0.8538997 0.8701380 0.8833103 0.8868273 0.8897768 0.8912734 0.8966932 0.8986912 0.9072950 0.9100277 0.9163882 0.9203346 0.9215912 0.9259299 0.9315137 0.9745423 0.9835240 1.0110230 1.0317385 1.0453417 1.0740754 1.0800986 1.1004749 1.1392542 1.1502081 1.1627391 1.2625939 1.2805720 1.3025884 1.3045238 1.3896991 1.4146863 1.4558248 1.4871230 1.5067700 1.5257926 1.5715453 1.6774186 1.7077807 1.7356042 1.7752571 1.7987861 1.8925264 1.9022462 1.9529069 1.9982382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1286.313 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.145 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.07407 0.11111 0.08333 198 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165843 -3.3160845 -3.3119086 -3.3114126 -3.3015831 -3.3005369 -1.6907117 -1.6747110 -0.7700628 -0.6809675 -0.5093251 -0.4828172 -0.4781251 -0.4747238 -0.4717978 -0.3691724 -0.2160397 -0.1124117 0.2773645 0.3038262 0.3198205 0.3274878 0.3309048 0.3474957 0.3503477 0.3699581 0.3918895 0.4009057 0.4093709 0.4413762 0.4557739 0.5196460 0.5452730 0.5639902 0.5693986 0.5845576 0.6234488 0.7352634 0.7475259 0.7761869 0.8100945 0.8529792 0.8702772 0.8834882 0.8866453 0.8904646 0.8920838 0.8969484 0.8988037 0.9070966 0.9099445 0.9161929 0.9192928 0.9218997 0.9259188 0.9330200 0.9727595 0.9838410 1.0102231 1.0349231 1.0421170 1.0740132 1.0822912 1.0984485 1.1409199 1.1519695 1.1616063 1.2549640 1.2839753 1.3009043 1.3022958 1.3911667 1.4167790 1.4565934 1.4803899 1.5088347 1.5300643 1.5839030 1.6778612 1.7080159 1.7349898 1.7729548 1.7968122 1.8930021 1.9007949 1.9489510 1.9916487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2178.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1111.940 Mflops Seclr4(Backtransform (CPU)) : 0.050 454.351 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.11111 0.16667 199 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165841 -3.3160851 -3.3119088 -3.3114114 -3.3015812 -3.3005396 -1.6907098 -1.6747132 -0.7700396 -0.6809663 -0.5095026 -0.4829131 -0.4780076 -0.4750051 -0.4717922 -0.3681985 -0.2169309 -0.1120416 0.2742161 0.3060913 0.3195150 0.3260951 0.3287000 0.3485407 0.3531898 0.3734639 0.3900498 0.3990420 0.4097863 0.4421040 0.4561294 0.5202455 0.5452504 0.5639886 0.5696859 0.5865658 0.6235299 0.7297037 0.7448730 0.7773925 0.8135522 0.8507996 0.8708381 0.8836092 0.8864590 0.8923498 0.8932018 0.8978475 0.8988829 0.9070255 0.9099384 0.9156840 0.9177019 0.9217509 0.9261779 0.9364561 0.9681423 0.9849959 1.0098766 1.0335077 1.0438736 1.0742059 1.0833975 1.0955565 1.1439027 1.1577054 1.1595463 1.2415252 1.2845393 1.2951228 1.2975158 1.3948966 1.4209722 1.4577242 1.4759444 1.5116330 1.5383084 1.6151913 1.6792828 1.7083706 1.7329850 1.7667897 1.7890049 1.8943339 1.8976527 1.9417496 1.9703597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5143.074 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1862.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1058.868 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.595 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.07407 0.11111 0.25000 200 MATRIX SIZE 1026 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165844 -3.3160844 -3.3119093 -3.3114118 -3.3015814 -3.3005404 -1.6907069 -1.6747164 -0.7700062 -0.6809671 -0.5097466 -0.4830447 -0.4778151 -0.4754116 -0.4717871 -0.3668642 -0.2181542 -0.1115421 0.2704996 0.3087594 0.3191143 0.3244379 0.3262335 0.3494252 0.3575343 0.3778504 0.3871264 0.3966674 0.4101764 0.4430133 0.4566004 0.5210835 0.5452116 0.5639827 0.5700931 0.5894216 0.6236485 0.7236400 0.7407674 0.7779272 0.8181191 0.8475960 0.8716814 0.8833839 0.8877517 0.8940366 0.8947512 0.8987580 0.8996213 0.9072882 0.9101324 0.9139156 0.9168455 0.9210750 0.9260955 0.9402509 0.9623017 0.9867457 1.0112353 1.0255016 1.0526911 1.0744813 1.0772811 1.0972445 1.1456352 1.1538647 1.1718982 1.2279983 1.2790263 1.2845135 1.2927510 1.3986790 1.4226572 1.4622031 1.4800446 1.5139037 1.5527359 1.6551645 1.6822715 1.7079749 1.7292977 1.7579802 1.7725341 1.8931027 1.8964908 1.9367090 1.9446207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2284.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 960.843 Mflops Seclr4(Backtransform (CPU)) : 0.070 329.552 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.07407 0.11111 0.33333 201 MATRIX SIZE 1024 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165840 -3.3160842 -3.3119095 -3.3114120 -3.3015801 -3.3005410 -1.6907041 -1.6747195 -0.7699722 -0.6809653 -0.5099934 -0.4831755 -0.4775530 -0.4758758 -0.4717826 -0.3655249 -0.2193848 -0.1110484 0.2672165 0.3112833 0.3187281 0.3227604 0.3242121 0.3501801 0.3626042 0.3818538 0.3834236 0.3943216 0.4104682 0.4438391 0.4570604 0.5219428 0.5451663 0.5639793 0.5705307 0.5924315 0.6237684 0.7185911 0.7365954 0.7774215 0.8229691 0.8438602 0.8725141 0.8830841 0.8904909 0.8955763 0.8962582 0.8991451 0.9011844 0.9076776 0.9110263 0.9119831 0.9165639 0.9200221 0.9261720 0.9434767 0.9567299 0.9893440 1.0116743 1.0209690 1.0607820 1.0689835 1.0748748 1.0999087 1.1445321 1.1509672 1.1887650 1.2166204 1.2672641 1.2746912 1.2878569 1.4001218 1.4232650 1.4702873 1.4849453 1.5163880 1.5770252 1.6863382 1.6926872 1.7075037 1.7255890 1.7480693 1.7512185 1.8770294 1.8989333 1.9276168 1.9406624 1.9925519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5965.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2191.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 980.586 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.478 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.07407 0.11111 0.41667 202 MATRIX SIZE 1024 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165835 -3.3160842 -3.3119100 -3.3114123 -3.3015805 -3.3005412 -1.6907020 -1.6747218 -0.7699479 -0.6809651 -0.5101755 -0.4832704 -0.4772317 -0.4763388 -0.4717799 -0.3645405 -0.2202908 -0.1106910 0.2650036 0.3132828 0.3184571 0.3211795 0.3230512 0.3507148 0.3679365 0.3786506 0.3851775 0.3924281 0.4106438 0.4443930 0.4573930 0.5225796 0.5451318 0.5639786 0.5708591 0.5947327 0.6238590 0.7153274 0.7335380 0.7765005 0.8273164 0.8401443 0.8730251 0.8829407 0.8934903 0.8969467 0.8973334 0.8996118 0.9017763 0.9068466 0.9105543 0.9130610 0.9163314 0.9185637 0.9260221 0.9458111 0.9522972 0.9921955 1.0074439 1.0232137 1.0623289 1.0667815 1.0747687 1.1016538 1.1409264 1.1509327 1.2042025 1.2124351 1.2498589 1.2692599 1.2843015 1.3995724 1.4248290 1.4774995 1.4861593 1.5191184 1.6103632 1.6821886 1.6941507 1.7072839 1.7334840 1.7365263 1.7591785 1.8439231 1.9014872 1.9279932 1.9471039 1.9788552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4023.607 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 2049.762 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 1020.069 Mflops Seclr4(Backtransform (CPU)) : 0.060 387.487 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.07407 0.11111 0.50000 203 MATRIX SIZE 1028 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165845 -3.3160845 -3.3119101 -3.3114128 -3.3015809 -3.3005418 -1.6907012 -1.6747227 -0.7699391 -0.6809655 -0.5102425 -0.4833056 -0.4769601 -0.4766610 -0.4717794 -0.3641795 -0.2206235 -0.1105611 0.2642259 0.3141422 0.3183624 0.3204278 0.3226881 0.3509026 0.3723171 0.3745492 0.3864353 0.3915746 0.4106991 0.4445855 0.4575141 0.5228140 0.5451175 0.5639763 0.5709827 0.5955957 0.6238866 0.7142010 0.7324149 0.7760603 0.8295455 0.8381263 0.8731218 0.8827480 0.8945938 0.8973597 0.8980658 0.9000888 0.9019064 0.9054358 0.9101526 0.9145307 0.9160575 0.9173371 0.9257393 0.9471747 0.9500438 0.9939274 1.0047657 1.0250218 1.0599156 1.0687504 1.0746177 1.1022416 1.1392231 1.1511383 1.2041036 1.2263115 1.2337649 1.2673337 1.2830148 1.3990654 1.4256638 1.4813830 1.4848139 1.5203611 1.6461522 1.6502365 1.7002395 1.7013225 1.7320993 1.7329480 1.7925397 1.8108697 1.9026118 1.9295003 1.9535208 1.9695807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2128.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 999.373 Mflops Seclr4(Backtransform (CPU)) : 0.050 448.250 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.14815 0.00000 204 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165514 -3.3158957 -3.3121048 -3.3114533 -3.3015579 -3.3005606 -1.6899412 -1.6746991 -0.7707869 -0.6896498 -0.5092739 -0.4822577 -0.4785036 -0.4724071 -0.4700483 -0.3659082 -0.2130176 -0.1125296 0.2833867 0.3007441 0.3232889 0.3269882 0.3336161 0.3467725 0.3512677 0.3726521 0.3863225 0.3994125 0.4121870 0.4372220 0.4572113 0.5187951 0.5416362 0.5572716 0.5619149 0.5840512 0.6290740 0.7322007 0.7360116 0.7703868 0.8162507 0.8596012 0.8675959 0.8849612 0.8869156 0.8894523 0.8899948 0.8953500 0.8986490 0.9077443 0.9102073 0.9154074 0.9194542 0.9225168 0.9315853 0.9375714 0.9813412 0.9893530 1.0135034 1.0257525 1.0495244 1.0630879 1.0764396 1.1001460 1.1393488 1.1597043 1.1744142 1.2716601 1.2769684 1.3003486 1.3034151 1.3763990 1.4213963 1.4455544 1.4914272 1.5076888 1.5351583 1.5774616 1.6816887 1.7148759 1.7303394 1.8009806 1.8250486 1.8890582 1.8935684 1.9555528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3941.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2217.359 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1059.037 Mflops Seclr4(Backtransform (CPU)) : 0.070 320.178 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.14815 0.08333 205 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165510 -3.3158958 -3.3121046 -3.3114530 -3.3015565 -3.3005618 -1.6899406 -1.6746999 -0.7707800 -0.6896493 -0.5093445 -0.4822041 -0.4785756 -0.4724046 -0.4700798 -0.3656358 -0.2132634 -0.1124373 0.2821814 0.3018129 0.3230796 0.3267958 0.3327430 0.3472943 0.3513778 0.3741401 0.3857896 0.3987835 0.4124319 0.4374405 0.4573114 0.5189497 0.5416255 0.5572920 0.5620081 0.5846235 0.6291310 0.7290472 0.7371713 0.7707949 0.8173528 0.8588084 0.8676031 0.8848378 0.8868923 0.8898501 0.8911843 0.8955421 0.8986956 0.9076247 0.9100696 0.9153194 0.9190992 0.9222650 0.9313125 0.9388892 0.9789821 0.9898444 1.0110754 1.0304125 1.0488912 1.0611256 1.0776266 1.0987767 1.1411520 1.1612242 1.1729007 1.2600338 1.2840849 1.2984045 1.3039326 1.3774520 1.4210762 1.4457378 1.4837029 1.5151958 1.5414694 1.5852621 1.6818505 1.7149936 1.7309562 1.7984028 1.8231953 1.8887425 1.8921629 1.9516805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5912.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2128.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1043.463 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.885 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.14815 0.16667 206 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165511 -3.3158952 -3.3121048 -3.3114531 -3.3015549 -3.3005637 -1.6899389 -1.6747020 -0.7707612 -0.6896506 -0.5095377 -0.4820447 -0.4787839 -0.4723976 -0.4701651 -0.3648901 -0.2139362 -0.1121868 0.2793408 0.3043542 0.3225633 0.3261944 0.3306779 0.3475506 0.3530060 0.3777861 0.3842419 0.3971693 0.4129981 0.4380181 0.4575805 0.5193812 0.5415934 0.5573302 0.5622693 0.5861888 0.6292923 0.7242449 0.7366742 0.7716804 0.8202993 0.8564999 0.8679356 0.8847710 0.8864319 0.8911407 0.8930442 0.8966325 0.8988869 0.9073730 0.9101454 0.9151042 0.9179623 0.9215302 0.9309087 0.9418313 0.9733769 0.9906175 1.0089534 1.0360074 1.0489674 1.0587915 1.0768087 1.0975693 1.1440807 1.1645331 1.1710221 1.2457631 1.2842841 1.2930826 1.3056810 1.3799656 1.4198947 1.4473045 1.4797956 1.5213592 1.5548519 1.6101287 1.6825616 1.7147253 1.7326636 1.7911962 1.8150046 1.8848819 1.8926384 1.9440815 1.9878724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2172.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1301.935 Mflops Seclr4(Backtransform (CPU)) : 0.070 323.901 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.07407 0.14815 0.25000 207 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165514 -3.3158955 -3.3121049 -3.3114519 -3.3015546 -3.3005646 -1.6899361 -1.6747050 -0.7707337 -0.6896515 -0.5098012 -0.4817876 -0.4791098 -0.4723874 -0.4702769 -0.3638685 -0.2148594 -0.1118473 0.2760795 0.3074572 0.3219715 0.3251254 0.3283163 0.3471172 0.3564281 0.3815569 0.3823797 0.3951332 0.4136249 0.4387340 0.4579503 0.5199855 0.5415564 0.5573805 0.5626479 0.5883373 0.6295148 0.7203288 0.7338595 0.7722140 0.8245684 0.8532044 0.8686729 0.8846733 0.8869508 0.8927051 0.8948121 0.8983516 0.8992121 0.9074423 0.9107553 0.9144450 0.9165209 0.9208399 0.9302754 0.9450718 0.9668545 0.9915508 1.0091523 1.0334271 1.0555062 1.0584165 1.0714399 1.0996885 1.1445377 1.1597911 1.1806948 1.2328749 1.2779164 1.2852450 1.3055869 1.3825814 1.4181657 1.4525762 1.4824926 1.5259955 1.5718972 1.6468201 1.6848595 1.7134881 1.7344583 1.7806138 1.7964515 1.8796236 1.8953403 1.9371417 1.9599845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2086.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1108.679 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.228 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.14815 0.33333 208 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165510 -3.3158952 -3.3121055 -3.3114523 -3.3015538 -3.3005656 -1.6899333 -1.6747080 -0.7707056 -0.6896514 -0.5100645 -0.4814474 -0.4795200 -0.4723773 -0.4703835 -0.3628435 -0.2157876 -0.1115108 0.2732306 0.3106505 0.3214749 0.3234060 0.3264564 0.3466933 0.3606293 0.3785777 0.3860934 0.3932075 0.4141325 0.4393829 0.4583072 0.5206038 0.5415089 0.5574223 0.5630579 0.5904928 0.6297427 0.7183263 0.7297614 0.7719053 0.8294930 0.8492333 0.8696990 0.8842591 0.8886293 0.8940554 0.8960982 0.8988361 0.9005394 0.9069532 0.9117820 0.9131364 0.9159323 0.9200789 0.9293693 0.9476052 0.9612500 0.9929078 1.0107048 1.0280809 1.0588379 1.0638618 1.0651391 1.1036144 1.1407379 1.1541497 1.1955917 1.2230359 1.2676913 1.2768550 1.3034130 1.3841766 1.4172414 1.4600734 1.4856268 1.5308735 1.5962391 1.6797501 1.6956197 1.7118370 1.7318590 1.7688645 1.7726634 1.8664810 1.8990273 1.9288997 1.9454670 1.9907710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2134.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1078.245 Mflops Seclr4(Backtransform (CPU)) : 0.050 459.573 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.14815 0.41667 209 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165505 -3.3158950 -3.3121058 -3.3114531 -3.3015538 -3.3005657 -1.6899314 -1.6747102 -0.7706857 -0.6896513 -0.5102575 -0.4810553 -0.4799635 -0.4723696 -0.4704585 -0.3620907 -0.2164703 -0.1112665 0.2713164 0.3136068 0.3209480 0.3213769 0.3254588 0.3464258 0.3649998 0.3749193 0.3888637 0.3917507 0.4144555 0.4398137 0.4585658 0.5210659 0.5414693 0.5574451 0.5633806 0.5920594 0.6299096 0.7185414 0.7254733 0.7711439 0.8344040 0.8449277 0.8705592 0.8840032 0.8910488 0.8954605 0.8970752 0.8985168 0.9011124 0.9053370 0.9119859 0.9141485 0.9158454 0.9191646 0.9282124 0.9491095 0.9575426 0.9941714 1.0123685 1.0240018 1.0586010 1.0617520 1.0698157 1.1078984 1.1338036 1.1514728 1.2076253 1.2216015 1.2535107 1.2709929 1.3015002 1.3846026 1.4173728 1.4667144 1.4860722 1.5353166 1.6287093 1.6857367 1.7040679 1.7120571 1.7324993 1.7581132 1.7684837 1.8368288 1.9026160 1.9239674 1.9469092 1.9763840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5113.056 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2147.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 1015.359 Mflops Seclr4(Backtransform (CPU)) : 0.050 461.373 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.14815 0.50000 210 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165502 -3.3158949 -3.3121058 -3.3114534 -3.3015542 -3.3005660 -1.6899306 -1.6747111 -0.7706784 -0.6896516 -0.5103281 -0.4807790 -0.4802586 -0.4723669 -0.4704860 -0.3618144 -0.2167210 -0.1111775 0.2706444 0.3152643 0.3196329 0.3211312 0.3251502 0.3463372 0.3679509 0.3722189 0.3901294 0.3909436 0.4145646 0.4399632 0.4586581 0.5212362 0.5414519 0.5574540 0.5635010 0.5926291 0.6299706 0.7198292 0.7227821 0.7707571 0.8378489 0.8416478 0.8709193 0.8838488 0.8922448 0.8969876 0.8970086 0.8978750 0.9011864 0.9041648 0.9116727 0.9153207 0.9158180 0.9183589 0.9276200 0.9495448 0.9562462 0.9947387 1.0129110 1.0225467 1.0575287 1.0615986 1.0719855 1.1102632 1.1298682 1.1507486 1.2086232 1.2328026 1.2399198 1.2689585 1.3008303 1.3845757 1.4175871 1.4696026 1.4854656 1.5371069 1.6604807 1.6733515 1.6880203 1.7121411 1.7426098 1.7526023 1.7956163 1.8010649 1.9042189 1.9233392 1.9512569 1.9673460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2217.359 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1028.340 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.541 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.18519 0.00000 211 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164847 -3.3156822 -3.3123284 -3.3115285 -3.3015220 -3.3005920 -1.6889920 -1.6747146 -0.7716187 -0.6993937 -0.5083778 -0.4863149 -0.4767977 -0.4730633 -0.4627470 -0.3629282 -0.2092617 -0.1126362 0.2885516 0.2987076 0.3261765 0.3274164 0.3359299 0.3470312 0.3522447 0.3750081 0.3813202 0.3973800 0.4153323 0.4335185 0.4590771 0.5173659 0.5370355 0.5505583 0.5547650 0.5837851 0.6354915 0.7170598 0.7329454 0.7647456 0.8227483 0.8637599 0.8666510 0.8857042 0.8866092 0.8880268 0.8902844 0.8935311 0.8988069 0.9077023 0.9106061 0.9141837 0.9181499 0.9238728 0.9382652 0.9436518 0.9861163 0.9958038 1.0118558 1.0201795 1.0486361 1.0544309 1.0806486 1.1052262 1.1411671 1.1666529 1.1894873 1.2747146 1.2778622 1.2936312 1.3044709 1.3659429 1.4266047 1.4342033 1.4954329 1.5085452 1.5491340 1.5872018 1.6902887 1.6910905 1.7546416 1.8317360 1.8496364 1.8877190 1.8894008 1.9601514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5098.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2184.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 1012.387 Mflops Seclr4(Backtransform (CPU)) : 0.050 450.007 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.18519 0.08333 212 MATRIX SIZE 1023 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164845 -3.3156817 -3.3123277 -3.3115289 -3.3015233 -3.3005929 -1.6889916 -1.6747153 -0.7716146 -0.6993942 -0.5084490 -0.4862193 -0.4769108 -0.4730589 -0.4627433 -0.3627382 -0.2094214 -0.1125896 0.2875003 0.2997841 0.3257555 0.3277184 0.3351505 0.3473858 0.3515515 0.3764931 0.3811032 0.3968417 0.4156859 0.4336184 0.4591690 0.5174631 0.5370265 0.5505864 0.5548276 0.5841462 0.6355934 0.7157993 0.7333970 0.7649331 0.8235592 0.8628314 0.8667392 0.8852000 0.8863910 0.8886531 0.8913945 0.8937499 0.8990832 0.9073851 0.9104171 0.9141524 0.9179556 0.9233405 0.9376088 0.9449870 0.9832240 0.9967135 1.0078669 1.0261441 1.0474423 1.0546488 1.0808252 1.1030408 1.1429815 1.1676680 1.1879117 1.2610893 1.2856465 1.2930450 1.3074877 1.3661307 1.4235660 1.4355035 1.4874300 1.5214015 1.5545315 1.5913429 1.6848986 1.6979452 1.7549732 1.8286229 1.8486081 1.8839034 1.8899284 1.9568482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1059.366 Mflops Seclr4(Backtransform (CPU)) : 0.050 443.870 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.18519 0.16667 213 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164840 -3.3156809 -3.3123272 -3.3115281 -3.3015211 -3.3005937 -1.6889898 -1.6747172 -0.7715994 -0.6993950 -0.5086424 -0.4859484 -0.4772272 -0.4730489 -0.4627321 -0.3622179 -0.2098582 -0.1124626 0.2851797 0.3022945 0.3251134 0.3278935 0.3332365 0.3466343 0.3520198 0.3780585 0.3821764 0.3955189 0.4165608 0.4338665 0.4594297 0.5177511 0.5370011 0.5506777 0.5550098 0.5851287 0.6358757 0.7133909 0.7335804 0.7654411 0.8259071 0.8605839 0.8668684 0.8851011 0.8861480 0.8900084 0.8933517 0.8952967 0.8992808 0.9071489 0.9106963 0.9141993 0.9173546 0.9223688 0.9364169 0.9478365 0.9772027 0.9963600 1.0064831 1.0327808 1.0463436 1.0553099 1.0803106 1.0997195 1.1454844 1.1695543 1.1856617 1.2460385 1.2844521 1.2906826 1.3151687 1.3665365 1.4185501 1.4386138 1.4837038 1.5332282 1.5708232 1.6070634 1.6812840 1.7058179 1.7560739 1.8196428 1.8415356 1.8756601 1.8920972 1.9492608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2197.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1162.510 Mflops Seclr4(Backtransform (CPU)) : 0.050 450.801 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.18519 0.25000 214 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164841 -3.3156812 -3.3123272 -3.3115283 -3.3015206 -3.3005952 -1.6889873 -1.6747200 -0.7715791 -0.6993986 -0.5089045 -0.4855538 -0.4776847 -0.4730377 -0.4627177 -0.3615066 -0.2104578 -0.1122903 0.2826106 0.3054609 0.3245952 0.3271962 0.3309422 0.3449050 0.3544681 0.3766857 0.3856672 0.3941616 0.4176072 0.4341438 0.4597759 0.5181480 0.5369564 0.5507842 0.5552902 0.5863889 0.6362642 0.7117216 0.7323146 0.7658577 0.8294226 0.8571567 0.8672168 0.8852880 0.8857233 0.8913590 0.8943878 0.8977750 0.8992695 0.9065597 0.9111947 0.9142917 0.9166053 0.9208489 0.9348084 0.9506699 0.9707379 0.9941457 1.0090008 1.0327690 1.0478843 1.0586012 1.0769024 1.0999582 1.1447599 1.1655799 1.1912453 1.2331814 1.2780704 1.2863892 1.3201049 1.3670507 1.4155947 1.4436740 1.4850106 1.5403804 1.5903979 1.6371145 1.6804134 1.7132230 1.7570335 1.8058219 1.8219662 1.8690764 1.8958589 1.9398446 1.9742623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1080.110 Mflops Seclr4(Backtransform (CPU)) : 0.050 457.776 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.18519 0.33333 215 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164842 -3.3156817 -3.3123273 -3.3115284 -3.3015210 -3.3005967 -1.6889848 -1.6747228 -0.7715582 -0.6994015 -0.5091636 -0.4851194 -0.4781810 -0.4730280 -0.4627036 -0.3607935 -0.2110603 -0.1121192 0.2803853 0.3090204 0.3240308 0.3250979 0.3293211 0.3437995 0.3573820 0.3745344 0.3877486 0.3941079 0.4185347 0.4343609 0.4601153 0.5185531 0.5369061 0.5508697 0.5556090 0.5875478 0.6366566 0.7117007 0.7297842 0.7657378 0.8337718 0.8529697 0.8679264 0.8848151 0.8867715 0.8924759 0.8954581 0.8989165 0.8996844 0.9053551 0.9122976 0.9145418 0.9156348 0.9198172 0.9328398 0.9526738 0.9656859 0.9924626 1.0121977 1.0294928 1.0493865 1.0642546 1.0726073 1.1040230 1.1396050 1.1578874 1.2025069 1.2249068 1.2691033 1.2810075 1.3210058 1.3678359 1.4145821 1.4501332 1.4869540 1.5468865 1.6133651 1.6675796 1.6893100 1.7194930 1.7529988 1.7883149 1.7990864 1.8579763 1.9005697 1.9285904 1.9538613 1.9894028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1803.953 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1028.340 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.228 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.07407 0.18519 0.41667 216 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164844 -3.3156818 -3.3123274 -3.3115288 -3.3015203 -3.3005972 -1.6889829 -1.6747249 -0.7715429 -0.6994038 -0.5093517 -0.4847661 -0.4785788 -0.4730221 -0.4626933 -0.3602705 -0.2115031 -0.1119943 0.2788910 0.3128348 0.3210407 0.3243666 0.3285492 0.3433295 0.3599760 0.3724600 0.3877376 0.3954108 0.4191562 0.4344752 0.4603624 0.5188651 0.5368659 0.5509263 0.5558691 0.5883231 0.6369448 0.7130226 0.7269263 0.7652112 0.8383735 0.8486019 0.8686184 0.8847123 0.8884209 0.8934375 0.8961090 0.8985464 0.9002556 0.9038763 0.9130264 0.9144848 0.9163738 0.9192991 0.9304454 0.9536628 0.9627023 0.9917453 1.0146293 1.0266251 1.0506060 1.0661706 1.0721720 1.1107221 1.1302508 1.1527614 1.2078613 1.2286321 1.2577613 1.2761587 1.3206141 1.3684593 1.4142990 1.4559131 1.4872199 1.5522096 1.6403364 1.6769603 1.7212874 1.7223572 1.7318861 1.7785479 1.7860560 1.8351526 1.9049575 1.9197541 1.9483414 1.9749686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1080.110 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.480 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.18519 0.50000 217 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164842 -3.3156811 -3.3123271 -3.3115288 -3.3015207 -3.3005969 -1.6889822 -1.6747256 -0.7715374 -0.6994047 -0.5094199 -0.4846267 -0.4787346 -0.4730202 -0.4626891 -0.3600786 -0.2116656 -0.1119487 0.2783650 0.3160849 0.3178272 0.3243076 0.3283035 0.3432140 0.3611424 0.3714830 0.3875075 0.3960744 0.4193754 0.4345095 0.4604573 0.5189820 0.5368533 0.5509444 0.5559679 0.5885917 0.6370508 0.7139974 0.7254735 0.7649156 0.8418558 0.8452260 0.8690278 0.8845283 0.8894727 0.8940256 0.8958902 0.8985387 0.9002529 0.9033084 0.9129518 0.9143233 0.9174773 0.9190890 0.9292349 0.9538620 0.9617400 0.9915789 1.0156029 1.0255763 1.0511397 1.0655126 1.0733957 1.1195508 1.1198705 1.1511731 1.2074411 1.2391650 1.2470800 1.2742252 1.3204248 1.3686723 1.4142349 1.4583788 1.4868859 1.5542545 1.6553823 1.6938333 1.6954249 1.7278664 1.7438511 1.7709851 1.7885319 1.8168362 1.9069927 1.9170647 1.9490900 1.9675074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4891.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2334.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1280.054 Mflops Seclr4(Backtransform (CPU)) : 0.060 364.812 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.07407 0.22222 0.00000 218 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3163831 -3.3154439 -3.3125732 -3.3116376 -3.3014822 -3.3006285 -1.6878946 -1.6747761 -0.7724896 -0.7095972 -0.5067763 -0.4898412 -0.4760091 -0.4738488 -0.4547472 -0.3611623 -0.2043248 -0.1129952 0.2927868 0.2966587 0.3263382 0.3320618 0.3388207 0.3477479 0.3525592 0.3712553 0.3817746 0.3967929 0.4171602 0.4315196 0.4611449 0.5149147 0.5316376 0.5446743 0.5479237 0.5825900 0.6422939 0.7041631 0.7289254 0.7583123 0.8278299 0.8668129 0.8678810 0.8841685 0.8851726 0.8899527 0.8911070 0.8916581 0.8999935 0.9067114 0.9111603 0.9134056 0.9180531 0.9253248 0.9449545 0.9492532 0.9867148 1.0001837 1.0091081 1.0156153 1.0358301 1.0607606 1.0873585 1.1134078 1.1484174 1.1678539 1.2101213 1.2751745 1.2766740 1.2870213 1.3062566 1.3595413 1.4234249 1.4290023 1.5014134 1.5102381 1.5655851 1.5984742 1.6672477 1.7023832 1.7786182 1.8653812 1.8684193 1.8896559 1.8912137 1.9666462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1101.073 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.892 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.22222 0.08333 219 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163837 -3.3154442 -3.3125731 -3.3116379 -3.3014833 -3.3006300 -1.6878942 -1.6747768 -0.7724872 -0.7095998 -0.5068451 -0.4897282 -0.4761119 -0.4738455 -0.4547448 -0.3610459 -0.2044019 -0.1129898 0.2920450 0.2975670 0.3264320 0.3320512 0.3381530 0.3480191 0.3509454 0.3722833 0.3823284 0.3964472 0.4176665 0.4314423 0.4612430 0.5149749 0.5316230 0.5447052 0.5479539 0.5827107 0.6424474 0.7036868 0.7295844 0.7583600 0.8282840 0.8656455 0.8681271 0.8837266 0.8853020 0.8892698 0.8915816 0.8927694 0.8998708 0.9063812 0.9107744 0.9131599 0.9179006 0.9246140 0.9436119 0.9508324 0.9839932 1.0018645 1.0035968 1.0211877 1.0363477 1.0604896 1.0872326 1.1113166 1.1489758 1.1692939 1.2077917 1.2605737 1.2806269 1.2921652 1.3109662 1.3586785 1.4209064 1.4298267 1.4935728 1.5255389 1.5691112 1.6005269 1.6670940 1.7051736 1.7787505 1.8613761 1.8685404 1.8853319 1.8909253 1.9638360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 980.766 Mflops Seclr4(Backtransform (CPU)) : 0.040 555.930 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.22222 0.16667 220 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163843 -3.3154451 -3.3125729 -3.3116382 -3.3014815 -3.3006315 -1.6878926 -1.6747785 -0.7724769 -0.7096042 -0.5070295 -0.4894135 -0.4763962 -0.4738365 -0.4547377 -0.3607279 -0.2046126 -0.1129750 0.2905629 0.2996460 0.3266938 0.3317923 0.3364195 0.3457338 0.3509381 0.3731841 0.3841316 0.3959102 0.4189954 0.4311857 0.4615144 0.5151671 0.5315822 0.5447918 0.5480613 0.5830199 0.6428809 0.7029576 0.7308344 0.7585627 0.8297293 0.8630970 0.8680865 0.8835562 0.8853275 0.8894539 0.8922689 0.8952465 0.8996066 0.9059683 0.9108525 0.9131834 0.9174411 0.9231606 0.9414829 0.9537398 0.9783856 0.9964968 1.0064665 1.0251347 1.0400958 1.0597862 1.0878105 1.1066682 1.1488507 1.1722580 1.2031923 1.2443762 1.2806609 1.2924839 1.3231564 1.3564719 1.4174458 1.4317443 1.4895793 1.5436253 1.5834444 1.6080279 1.6677182 1.7124762 1.7790486 1.8494587 1.8667681 1.8716611 1.8935346 1.9559661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1230.260 Mflops Seclr4(Backtransform (CPU)) : 0.050 449.916 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.22222 0.25000 221 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163843 -3.3154452 -3.3125732 -3.3116383 -3.3014812 -3.3006322 -1.6878903 -1.6747811 -0.7724632 -0.7096091 -0.5072747 -0.4889719 -0.4768007 -0.4738270 -0.4547265 -0.3602935 -0.2049017 -0.1129544 0.2889489 0.3024994 0.3270542 0.3301863 0.3342331 0.3430111 0.3527411 0.3726597 0.3856787 0.3964956 0.4207495 0.4306624 0.4618861 0.5154421 0.5315337 0.5448943 0.5482438 0.5833252 0.6434799 0.7030191 0.7315031 0.7588488 0.8319654 0.8598506 0.8678963 0.8838815 0.8852747 0.8901232 0.8931820 0.8976084 0.8995706 0.9051971 0.9115314 0.9137009 0.9166671 0.9213531 0.9390825 0.9563168 0.9726625 0.9918723 1.0101449 1.0260379 1.0445456 1.0604811 1.0893771 1.1022031 1.1463186 1.1702065 1.2033994 1.2314374 1.2777477 1.2899827 1.3334069 1.3539866 1.4162458 1.4353820 1.4892745 1.5543929 1.6047218 1.6273995 1.6712163 1.7220302 1.7786389 1.8297336 1.8478752 1.8664089 1.8987311 1.9430709 1.9783150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3547.774 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2217.359 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1020.942 Mflops Seclr4(Backtransform (CPU)) : 0.050 458.674 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.22222 0.33333 222 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163849 -3.3154458 -3.3125728 -3.3116385 -3.3014810 -3.3006339 -1.6878880 -1.6747837 -0.7724490 -0.7096155 -0.5075139 -0.4885121 -0.4772281 -0.4738200 -0.4547149 -0.3598591 -0.2051921 -0.1129340 0.2875162 0.3060818 0.3258346 0.3275644 0.3329828 0.3420713 0.3544679 0.3715917 0.3854657 0.3986251 0.4225792 0.4298481 0.4622531 0.5157275 0.5314820 0.5449693 0.5484691 0.5834929 0.6440817 0.7042103 0.7312361 0.7589152 0.8347237 0.8562631 0.8679312 0.8845054 0.8851805 0.8908701 0.8940711 0.8990447 0.8992162 0.9039237 0.9123394 0.9150035 0.9154899 0.9199598 0.9361285 0.9578629 0.9682319 0.9892124 1.0119137 1.0275945 1.0454346 1.0647509 1.0889109 1.1020206 1.1411797 1.1617671 1.2067966 1.2272703 1.2714922 1.2870228 1.3386038 1.3525094 1.4165348 1.4406329 1.4897210 1.5620359 1.6212698 1.6580877 1.6831945 1.7314641 1.7727549 1.8043142 1.8272461 1.8592137 1.9045348 1.9265830 1.9568165 1.9877842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2068.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1049.729 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.985 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.22222 0.41667 223 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163844 -3.3154450 -3.3125727 -3.3116382 -3.3014806 -3.3006341 -1.6878863 -1.6747855 -0.7724383 -0.7096189 -0.5076854 -0.4881599 -0.4775581 -0.4738154 -0.4547051 -0.3595407 -0.2054054 -0.1129186 0.2865308 0.3103549 0.3205612 0.3278489 0.3323512 0.3420578 0.3556467 0.3707484 0.3845729 0.4007092 0.4241835 0.4288636 0.4625275 0.5159484 0.5314442 0.5450107 0.5486635 0.5835358 0.6445276 0.7058696 0.7305117 0.7587081 0.8374136 0.8530893 0.8681942 0.8848721 0.8857699 0.8915549 0.8945888 0.8988087 0.8994905 0.9030810 0.9129370 0.9144226 0.9175838 0.9194608 0.9329950 0.9584924 0.9654297 0.9884020 1.0121253 1.0299628 1.0449667 1.0697830 1.0856044 1.1070775 1.1334982 1.1547099 1.2044712 1.2360043 1.2629236 1.2839557 1.3401493 1.3523933 1.4169065 1.4456799 1.4894183 1.5677769 1.6336132 1.6834896 1.7129090 1.7368291 1.7511104 1.7831706 1.8143867 1.8467674 1.9090265 1.9137493 1.9472389 1.9761292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1080.110 Mflops Seclr4(Backtransform (CPU)) : 0.050 457.776 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.22222 0.50000 224 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3163844 -3.3154450 -3.3125725 -3.3116388 -3.3014808 -3.3006342 -1.6878857 -1.6747862 -0.7724347 -0.7096204 -0.5077474 -0.4880271 -0.4776838 -0.4738140 -0.4547016 -0.3594244 -0.2054837 -0.1129130 0.2861782 0.3148662 0.3156306 0.3279786 0.3321263 0.3421451 0.3560569 0.3704501 0.3841472 0.4015192 0.4249676 0.4282821 0.4626251 0.5160284 0.5314280 0.5450191 0.5487414 0.5835280 0.6446888 0.7066586 0.7301243 0.7585450 0.8387041 0.8515900 0.8683550 0.8847411 0.8861483 0.8917649 0.8946849 0.8986462 0.8994561 0.9026942 0.9132051 0.9137653 0.9187382 0.9194759 0.9313986 0.9585947 0.9644259 0.9882869 1.0119955 1.0311005 1.0447196 1.0722719 1.0834367 1.1111988 1.1281934 1.1523958 1.2027775 1.2446352 1.2556075 1.2825046 1.3403940 1.3525120 1.4169818 1.4478414 1.4890205 1.5699349 1.6379531 1.7092546 1.7159253 1.7380053 1.7453752 1.7651898 1.8117555 1.8393664 1.9085916 1.9117361 1.9449277 1.9712733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5689.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2133.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1083.802 Mflops Seclr4(Backtransform (CPU)) : 0.050 436.908 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.25926 0.00000 225 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3162508 -3.3151884 -3.3128387 -3.3117795 -3.3014365 -3.3006727 -1.6866832 -1.6749050 -0.7732944 -0.7197771 -0.5046563 -0.4925376 -0.4757704 -0.4748061 -0.4466707 -0.3609682 -0.1981660 -0.1137830 0.2940705 0.2943097 0.3287522 0.3368735 0.3423587 0.3487697 0.3529472 0.3670111 0.3817768 0.3990213 0.4155733 0.4333531 0.4630826 0.5113866 0.5256066 0.5400315 0.5412291 0.5800273 0.6492337 0.6942823 0.7243947 0.7511699 0.8316351 0.8683467 0.8703223 0.8819684 0.8831190 0.8896565 0.8914370 0.8924607 0.9003851 0.9053667 0.9113628 0.9120128 0.9184088 0.9261136 0.9507228 0.9541495 0.9822900 0.9986614 1.0079790 1.0084367 1.0332418 1.0651978 1.0953539 1.1226693 1.1618305 1.1633949 1.2361307 1.2645676 1.2786172 1.2846697 1.3087302 1.3574470 1.4132392 1.4285299 1.5111662 1.5128209 1.5823225 1.6029125 1.6507662 1.7172231 1.8000158 1.8762526 1.8876918 1.8982118 1.9058915 1.9684997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2303.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1071.249 Mflops Seclr4(Backtransform (CPU)) : 0.060 366.985 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.25926 0.08333 226 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3162518 -3.3151888 -3.3128388 -3.3117802 -3.3014368 -3.3006732 -1.6866826 -1.6749056 -0.7732922 -0.7197802 -0.5047197 -0.4924150 -0.4758496 -0.4748030 -0.4466827 -0.3609123 -0.1981721 -0.1138085 0.2937725 0.2949077 0.3289744 0.3367238 0.3418290 0.3493314 0.3502729 0.3684331 0.3821289 0.3989465 0.4161214 0.4332536 0.4631827 0.5114472 0.5255917 0.5400366 0.5412526 0.5799218 0.6494534 0.6943478 0.7252672 0.7511745 0.8317627 0.8673971 0.8703223 0.8817421 0.8833415 0.8893503 0.8910689 0.8939139 0.9003817 0.9051913 0.9111066 0.9121027 0.9182356 0.9256482 0.9487336 0.9562346 0.9804399 0.9971093 1.0034125 1.0149874 1.0348220 1.0652958 1.0934271 1.1225234 1.1562290 1.1699168 1.2305115 1.2597993 1.2714526 1.2955720 1.3130875 1.3558809 1.4128871 1.4289663 1.5023579 1.5290597 1.5844901 1.6036678 1.6526528 1.7192560 1.7996662 1.8749174 1.8852937 1.8969707 1.9029024 1.9654007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1376.357 Mflops Seclr4(Backtransform (CPU)) : 0.050 447.265 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.07407 0.25926 0.16667 227 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3162525 -3.3151892 -3.3128385 -3.3117803 -3.3014360 -3.3006742 -1.6866812 -1.6749071 -0.7732870 -0.7197876 -0.5048872 -0.4920804 -0.4760679 -0.4747966 -0.4467137 -0.3607590 -0.1981885 -0.1138783 0.2931407 0.2964958 0.3295959 0.3358604 0.3404557 0.3452590 0.3509512 0.3699669 0.3829426 0.3992922 0.4174906 0.4329566 0.4634544 0.5116179 0.5255568 0.5400370 0.5413427 0.5795908 0.6500578 0.6948495 0.7273650 0.7512466 0.8322298 0.8652433 0.8701416 0.8814886 0.8838296 0.8891762 0.8913623 0.8962385 0.9004236 0.9047800 0.9113158 0.9120467 0.9177063 0.9243067 0.9459029 0.9592085 0.9761086 0.9921129 1.0041356 1.0201036 1.0392081 1.0650496 1.0907179 1.1210150 1.1512413 1.1756800 1.2203752 1.2433801 1.2768423 1.2975748 1.3255109 1.3534530 1.4141045 1.4293026 1.4978084 1.5502841 1.5938349 1.6061370 1.6584863 1.7251129 1.7983949 1.8672434 1.8766304 1.8923640 1.9007730 1.9560779 1.9924270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5775.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2121.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1042.114 Mflops Seclr4(Backtransform (CPU)) : 0.060 371.986 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.25926 0.25000 228 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3162525 -3.3151896 -3.3128377 -3.3117802 -3.3014354 -3.3006752 -1.6866791 -1.6749094 -0.7732791 -0.7197946 -0.5051060 -0.4916204 -0.4763776 -0.4747905 -0.4467533 -0.3605505 -0.1982111 -0.1139733 0.2923027 0.2990775 0.3304630 0.3323914 0.3386147 0.3428066 0.3525497 0.3701249 0.3831320 0.4009706 0.4191021 0.4324677 0.4638342 0.5118642 0.5255069 0.5400051 0.5415233 0.5790476 0.6508911 0.6961797 0.7296280 0.7514553 0.8330155 0.8625607 0.8696524 0.8817018 0.8842341 0.8893424 0.8922087 0.8980578 0.9002940 0.9042206 0.9115815 0.9129179 0.9170249 0.9225214 0.9429148 0.9612746 0.9713837 0.9884640 1.0055883 1.0243224 1.0436956 1.0644349 1.0913584 1.1174142 1.1469626 1.1744104 1.2129215 1.2326435 1.2792144 1.2963588 1.3336970 1.3545590 1.4177495 1.4301927 1.4955684 1.5658646 1.6091734 1.6184349 1.6688160 1.7335894 1.7950367 1.8452550 1.8684173 1.8803244 1.9069649 1.9395754 1.9707643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 994.678 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.239 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.25926 0.33333 229 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3162533 -3.3151906 -3.3128379 -3.3117800 -3.3014355 -3.3006769 -1.6866769 -1.6749117 -0.7732712 -0.7198031 -0.5053151 -0.4911542 -0.4767034 -0.4747869 -0.4467915 -0.3603426 -0.1982336 -0.1140692 0.2914723 0.3025781 0.3263184 0.3314697 0.3375378 0.3424921 0.3538030 0.3697071 0.3822214 0.4036455 0.4204448 0.4318771 0.4642088 0.5121190 0.5254572 0.5399395 0.5417454 0.5783996 0.6517294 0.6982115 0.7313285 0.7516855 0.8338225 0.8597675 0.8690254 0.8820671 0.8842169 0.8899440 0.8930263 0.8989061 0.8998098 0.9034025 0.9116432 0.9145580 0.9160037 0.9214026 0.9395102 0.9618151 0.9673462 0.9873352 1.0062656 1.0285580 1.0448998 1.0656261 1.0954846 1.1126505 1.1426856 1.1654895 1.2056007 1.2347379 1.2763648 1.2953301 1.3361804 1.3577033 1.4217447 1.4330623 1.4939792 1.5748195 1.6142581 1.6528657 1.6853406 1.7424022 1.7860527 1.8158348 1.8533708 1.8749644 1.9128214 1.9189351 1.9542421 1.9919216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1282.902 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.07407 0.25926 0.41667 230 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3162528 -3.3151896 -3.3128381 -3.3117800 -3.3014352 -3.3006768 -1.6866754 -1.6749133 -0.7732654 -0.7198082 -0.5054629 -0.4908067 -0.4769537 -0.4747850 -0.4468171 -0.3601907 -0.1982500 -0.1141391 0.2908696 0.3067388 0.3202089 0.3322424 0.3368898 0.3427452 0.3544670 0.3694550 0.3810183 0.4060109 0.4212209 0.4313936 0.4644913 0.5123198 0.5254170 0.5398814 0.5419322 0.5778673 0.6523467 0.7001348 0.7322953 0.7517900 0.8345110 0.8576487 0.8687607 0.8824282 0.8841465 0.8908254 0.8935455 0.8990448 0.8992039 0.9029262 0.9118238 0.9145435 0.9170909 0.9211252 0.9362937 0.9618281 0.9643012 0.9880312 1.0063935 1.0325760 1.0435304 1.0682602 1.1009921 1.1082114 1.1379712 1.1570727 1.1992129 1.2436906 1.2706273 1.2941184 1.3370484 1.3593268 1.4243080 1.4368664 1.4924332 1.5804918 1.6185253 1.6881845 1.7107718 1.7466546 1.7684893 1.7839037 1.8437749 1.8692109 1.9019184 1.9185088 1.9451890 1.9829296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1103.271 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.005 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.25926 0.50000 231 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3162528 -3.3151897 -3.3128379 -3.3117802 -3.3014337 -3.3006768 -1.6866748 -1.6749139 -0.7732629 -0.7198104 -0.5055157 -0.4906780 -0.4770478 -0.4747848 -0.4468264 -0.3601352 -0.1982560 -0.1141645 0.2906499 0.3096869 0.3165679 0.3325555 0.3366387 0.3429083 0.3546400 0.3694246 0.3804743 0.4069508 0.4214442 0.4312096 0.4645918 0.5123966 0.5254040 0.5398580 0.5420077 0.5776598 0.6525757 0.7009273 0.7326185 0.7517868 0.8348165 0.8569029 0.8686181 0.8826415 0.8840866 0.8914111 0.8938434 0.8989220 0.8990831 0.9028979 0.9119240 0.9143227 0.9178479 0.9214146 0.9346210 0.9622645 0.9628570 0.9885043 1.0063368 1.0346479 1.0423953 1.0695757 1.1048683 1.1054002 1.1352150 1.1541123 1.1968304 1.2493836 1.2666317 1.2933996 1.3373330 1.3597314 1.4251290 1.4386828 1.4916665 1.5825479 1.6202526 1.7108495 1.7362591 1.7367101 1.7572342 1.7621105 1.8420110 1.8649216 1.8969243 1.9203837 1.9424080 1.9797675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4877.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2226.505 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 1468.376 Mflops Seclr4(Backtransform (CPU)) : 0.050 436.908 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.07407 0.29630 0.00000 232 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3160890 -3.3149175 -3.3131203 -3.3119518 -3.3013858 -3.3007211 -1.6853942 -1.6751224 -0.7739013 -0.7295494 -0.5021761 -0.4942472 -0.4760951 -0.4759592 -0.4386311 -0.3624827 -0.1908587 -0.1152112 0.2913935 0.2915951 0.3336755 0.3413352 0.3466115 0.3494872 0.3548318 0.3647369 0.3803547 0.4033340 0.4115895 0.4380143 0.4644566 0.5069271 0.5192661 0.5343735 0.5368730 0.5758556 0.6561767 0.6877988 0.7198908 0.7436045 0.8347059 0.8682643 0.8730111 0.8803428 0.8805375 0.8886966 0.8918740 0.8948028 0.9010026 0.9043527 0.9108094 0.9115601 0.9186567 0.9267987 0.9557623 0.9580844 0.9761951 0.9887175 1.0012396 1.0082259 1.0403228 1.0665798 1.1052806 1.1313282 1.1553192 1.1796158 1.2484808 1.2658479 1.2823771 1.2845580 1.3118887 1.3591814 1.4034257 1.4266537 1.5143211 1.5251958 1.5916775 1.5978417 1.6514104 1.7337820 1.8163575 1.8686650 1.8927256 1.9049430 1.9379843 1.9628576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4280.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2185.625 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1053.583 Mflops Seclr4(Backtransform (CPU)) : 0.060 364.812 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.29630 0.08333 233 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3160894 -3.3149176 -3.3131197 -3.3119517 -3.3013858 -3.3007212 -1.6853937 -1.6751229 -0.7739003 -0.7295528 -0.5022332 -0.4941214 -0.4761486 -0.4759555 -0.4386618 -0.3624721 -0.1908105 -0.1152536 0.2907684 0.2925052 0.3338948 0.3409735 0.3460076 0.3502671 0.3520189 0.3665492 0.3804235 0.4031202 0.4123113 0.4380017 0.4645368 0.5069998 0.5192526 0.5343407 0.5369055 0.5755777 0.6564599 0.6882047 0.7208259 0.7436445 0.8346255 0.8677947 0.8728130 0.8798039 0.8811009 0.8887158 0.8916077 0.8956862 0.9009569 0.9042781 0.9109534 0.9114947 0.9185921 0.9263266 0.9527994 0.9610598 0.9744410 0.9896976 0.9968938 1.0132672 1.0408697 1.0673290 1.1016754 1.1328165 1.1528384 1.1821749 1.2396753 1.2629118 1.2734523 1.3007201 1.3139971 1.3576022 1.4038620 1.4288834 1.5109712 1.5344966 1.5921047 1.5993421 1.6537080 1.7353016 1.8151725 1.8669579 1.8920178 1.9057332 1.9335003 1.9586571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1797.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1077.613 Mflops Seclr4(Backtransform (CPU)) : 0.060 372.721 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.29630 0.16667 234 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3160908 -3.3149187 -3.3131197 -3.3119517 -3.3013853 -3.3007224 -1.6853924 -1.6751243 -0.7738992 -0.7295621 -0.5023815 -0.4937821 -0.4762911 -0.4759524 -0.4387450 -0.3624436 -0.1906783 -0.1153708 0.2901792 0.2939503 0.3345245 0.3392613 0.3451497 0.3471658 0.3521704 0.3685373 0.3805224 0.4032434 0.4138319 0.4379699 0.4647520 0.5071950 0.5192190 0.5342488 0.5369943 0.5747950 0.6572373 0.6894744 0.7232700 0.7437664 0.8343746 0.8663680 0.8721477 0.8793669 0.8815425 0.8890156 0.8914460 0.8971171 0.9010256 0.9039822 0.9106749 0.9117416 0.9180536 0.9252387 0.9492170 0.9637995 0.9710760 0.9883206 0.9954451 1.0194902 1.0423368 1.0690318 1.0952647 1.1344200 1.1481237 1.1850246 1.2262052 1.2463357 1.2827670 1.3052062 1.3219933 1.3579833 1.4068551 1.4320315 1.5070742 1.5537756 1.5936355 1.6048164 1.6607558 1.7396548 1.8115292 1.8604866 1.8904086 1.9045191 1.9250402 1.9471002 1.9872891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5740.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2152.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1129.360 Mflops Seclr4(Backtransform (CPU)) : 0.060 370.519 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.29630 0.25000 235 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3160907 -3.3149181 -3.3131196 -3.3119515 -3.3013850 -3.3007225 -1.6853905 -1.6751263 -0.7738963 -0.7295718 -0.5025691 -0.4933238 -0.4764934 -0.4759518 -0.4388549 -0.3624048 -0.1904968 -0.1155314 0.2896478 0.2958909 0.3350185 0.3355057 0.3441620 0.3449727 0.3539235 0.3690352 0.3801232 0.4046699 0.4151722 0.4379363 0.4650520 0.5074796 0.5191734 0.5341245 0.5371462 0.5736797 0.6583036 0.6915536 0.7264017 0.7440307 0.8340677 0.8645269 0.8710975 0.8793693 0.8818541 0.8895801 0.8920199 0.8985214 0.9009118 0.9037099 0.9106151 0.9127792 0.9173369 0.9240237 0.9458261 0.9632128 0.9690153 0.9864787 0.9976273 1.0242519 1.0442357 1.0698350 1.0923752 1.1330479 1.1445493 1.1805199 1.2135968 1.2399044 1.2873229 1.3058614 1.3243560 1.3655103 1.4123360 1.4345250 1.5034394 1.5731022 1.5967777 1.6195552 1.6728605 1.7455825 1.8051038 1.8457520 1.8851323 1.8973417 1.9243374 1.9300908 1.9691237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1094.583 Mflops Seclr4(Backtransform (CPU)) : 0.070 319.475 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.29630 0.33333 236 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3160909 -3.3149180 -3.3131192 -3.3119518 -3.3013849 -3.3007243 -1.6853887 -1.6751282 -0.7738940 -0.7295812 -0.5027425 -0.4928686 -0.4767076 -0.4759527 -0.4389625 -0.3623669 -0.1903138 -0.1156937 0.2891939 0.2981721 0.3297725 0.3366029 0.3429717 0.3448164 0.3554070 0.3688037 0.3789296 0.4072730 0.4157029 0.4379358 0.4653580 0.5077691 0.5191252 0.5339930 0.5373085 0.5725174 0.6593667 0.6939825 0.7293115 0.7443949 0.8335385 0.8626582 0.8701729 0.8792850 0.8820429 0.8904816 0.8924854 0.8989740 0.9001840 0.9033419 0.9103334 0.9140905 0.9162233 0.9232331 0.9425717 0.9601419 0.9675940 0.9878410 0.9996075 1.0278383 1.0447808 1.0692948 1.0949304 1.1288663 1.1429003 1.1696333 1.2023281 1.2439391 1.2859121 1.3070957 1.3238843 1.3731973 1.4180777 1.4379221 1.4995658 1.5840327 1.6006921 1.6477907 1.6907381 1.7510999 1.7948002 1.8198184 1.8729128 1.8968283 1.9088688 1.9292704 1.9545081 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1031.247 Mflops Seclr4(Backtransform (CPU)) : 0.050 460.259 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.29630 0.41667 237 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3160912 -3.3149180 -3.3131194 -3.3119525 -3.3013846 -3.3007246 -1.6853874 -1.6751297 -0.7738926 -0.7295890 -0.5028617 -0.4925348 -0.4768734 -0.4759543 -0.4390399 -0.3623400 -0.1901791 -0.1158134 0.2888801 0.3002816 0.3255273 0.3375976 0.3422092 0.3449017 0.3563168 0.3686754 0.3775161 0.4101828 0.4151600 0.4379722 0.4655850 0.5079889 0.5190903 0.5338982 0.5374383 0.5716339 0.6601522 0.6959643 0.7313339 0.7447227 0.8329681 0.8614175 0.8694761 0.8791603 0.8819151 0.8916989 0.8928561 0.8988573 0.8993450 0.9030693 0.9100976 0.9143933 0.9162564 0.9233209 0.9397810 0.9575503 0.9661469 0.9901197 1.0007365 1.0306440 1.0440038 1.0689514 1.0997163 1.1242835 1.1421698 1.1595517 1.1946887 1.2508764 1.2820155 1.3076204 1.3239957 1.3769650 1.4225008 1.4417102 1.4960232 1.5893705 1.6038706 1.6797890 1.7153690 1.7528263 1.7810083 1.7857132 1.8675904 1.8889571 1.8990695 1.9330669 1.9460816 1.9939959 1.9992605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1101.073 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.795 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.29630 0.50000 238 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3160912 -3.3149185 -3.3131191 -3.3119522 -3.3013839 -3.3007249 -1.6853869 -1.6751302 -0.7738917 -0.7295910 -0.5029040 -0.4924122 -0.4769359 -0.4759546 -0.4390676 -0.3623302 -0.1901297 -0.1158576 0.2887674 0.3012160 0.3238412 0.3380348 0.3418985 0.3449594 0.3565954 0.3687170 0.3768593 0.4119995 0.4142087 0.4379982 0.4656689 0.5080697 0.5190770 0.5338629 0.5374878 0.5713058 0.6604464 0.6967355 0.7320627 0.7448595 0.8327953 0.8609777 0.8692224 0.8791468 0.8817900 0.8925610 0.8927354 0.8985647 0.8991042 0.9030186 0.9100942 0.9143647 0.9166562 0.9236401 0.9384104 0.9566642 0.9656724 0.9912108 1.0011141 1.0318723 1.0434344 1.0689990 1.1023048 1.1220226 1.1419595 1.1555243 1.1920295 1.2543480 1.2798430 1.3076007 1.3241589 1.3779068 1.4242525 1.4434051 1.4944775 1.5911753 1.6051261 1.6966822 1.7442306 1.7467783 1.7562806 1.7739734 1.8718605 1.8759941 1.8999027 1.9347480 1.9434573 1.9924726 1.9952238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1066.163 Mflops Seclr4(Backtransform (CPU)) : 0.050 446.384 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.33333 0.00000 239 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3158992 -3.3146352 -3.3134131 -3.3121520 -3.3013311 -3.3007743 -1.6840663 -1.6754481 -0.7741611 -0.7386280 -0.4994740 -0.4949302 -0.4773247 -0.4770269 -0.4306068 -0.3656546 -0.1825946 -0.1175054 0.2868186 0.2878438 0.3393771 0.3446062 0.3503809 0.3510949 0.3585792 0.3648506 0.3792609 0.4069391 0.4082924 0.4436198 0.4648900 0.5017956 0.5130502 0.5275200 0.5349324 0.5702048 0.6630220 0.6845547 0.7158236 0.7359072 0.8374325 0.8668582 0.8741465 0.8772608 0.8804447 0.8887461 0.8923887 0.8969576 0.9012201 0.9039496 0.9094401 0.9116081 0.9186227 0.9274553 0.9599384 0.9599599 0.9717684 0.9752771 0.9977651 1.0065213 1.0505024 1.0674628 1.1144719 1.1357620 1.1482860 1.2002925 1.2316433 1.2800223 1.2856539 1.3022529 1.3161619 1.3640749 1.3938372 1.4253591 1.5091842 1.5428065 1.5791219 1.6105092 1.6593434 1.7501638 1.8161718 1.8526033 1.8957118 1.9069663 1.9540538 1.9704149 1.9984524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4891.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2140.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1191.007 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.054 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.33333 0.08333 240 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3158995 -3.3146354 -3.3134121 -3.3121509 -3.3013299 -3.3007740 -1.6840657 -1.6754485 -0.7741607 -0.7386318 -0.4995261 -0.4948042 -0.4773259 -0.4770497 -0.4306565 -0.3656757 -0.1825104 -0.1175499 0.2859807 0.2887282 0.3395340 0.3440689 0.3493691 0.3524530 0.3564574 0.3666304 0.3790631 0.4052044 0.4103947 0.4437026 0.4649070 0.5018859 0.5130456 0.5274830 0.5349634 0.5698583 0.6633604 0.6851123 0.7166732 0.7360275 0.8372855 0.8667756 0.8738219 0.8771559 0.8807340 0.8889412 0.8922632 0.8972732 0.9014587 0.9039494 0.9097186 0.9117454 0.9186705 0.9272582 0.9551251 0.9650283 0.9686576 0.9784520 0.9940850 1.0104636 1.0502387 1.0687050 1.1101175 1.1375560 1.1471331 1.2009831 1.2284416 1.2646504 1.2929583 1.3115471 1.3158441 1.3629405 1.3946218 1.4295112 1.5104722 1.5460876 1.5801942 1.6111857 1.6610070 1.7511898 1.8144905 1.8514538 1.8969617 1.9058653 1.9510120 1.9653024 1.9968704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2239.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1010.099 Mflops Seclr4(Backtransform (CPU)) : 0.050 443.743 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.33333 0.16667 241 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3159006 -3.3146353 -3.3134123 -3.3121509 -3.3013289 -3.3007749 -1.6840648 -1.6754496 -0.7741628 -0.7386409 -0.4996564 -0.4944701 -0.4773292 -0.4771154 -0.4307907 -0.3657351 -0.1822794 -0.1176732 0.2849672 0.2898617 0.3398145 0.3425560 0.3485928 0.3529229 0.3547160 0.3687016 0.3785231 0.4038593 0.4128815 0.4439441 0.4649506 0.5021263 0.5130152 0.5273674 0.5350330 0.5688924 0.6642751 0.6866764 0.7189781 0.7363604 0.8367804 0.8662970 0.8728204 0.8768189 0.8807875 0.8894998 0.8921582 0.8982000 0.9015415 0.9037799 0.9091594 0.9120796 0.9183010 0.9265036 0.9507882 0.9639055 0.9697779 0.9815788 0.9908898 1.0156426 1.0496052 1.0719863 1.1016446 1.1396826 1.1445756 1.1981669 1.2218423 1.2504686 1.2973337 1.3150238 1.3219981 1.3658622 1.3981868 1.4364399 1.5120744 1.5571968 1.5830542 1.6141765 1.6663722 1.7537823 1.8099957 1.8472893 1.8982726 1.9019966 1.9424841 1.9559552 1.9890733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5775.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 1332.704 Mflops Seclr4(Backtransform (CPU)) : 0.060 371.986 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.07407 0.33333 0.25000 242 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3159004 -3.3146345 -3.3134130 -3.3121512 -3.3013300 -3.3007751 -1.6840632 -1.6754513 -0.7741652 -0.7386522 -0.4998116 -0.4940295 -0.4773335 -0.4772139 -0.4309719 -0.3658172 -0.1819620 -0.1178436 0.2842140 0.2907602 0.3387775 0.3417760 0.3481966 0.3508538 0.3565104 0.3693681 0.3776021 0.4038211 0.4147933 0.4443126 0.4650166 0.5024556 0.5129730 0.5272118 0.5351345 0.5675587 0.6655271 0.6889502 0.7221348 0.7368407 0.8359698 0.8654058 0.8715604 0.8766184 0.8803083 0.8904873 0.8921305 0.8986797 0.9014437 0.9035212 0.9088973 0.9127733 0.9174708 0.9257240 0.9472182 0.9596637 0.9705575 0.9843458 0.9920803 1.0192533 1.0487378 1.0751421 1.0953287 1.1377995 1.1441022 1.1872952 1.2128157 1.2479360 1.2991451 1.3139962 1.3244531 1.3764349 1.4039852 1.4422465 1.5106833 1.5740257 1.5870194 1.6231336 1.6765199 1.7564131 1.8038758 1.8368694 1.8874505 1.9046086 1.9295187 1.9509162 1.9758807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5740.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2198.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1028.223 Mflops Seclr4(Backtransform (CPU)) : 0.050 449.733 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.33333 0.33333 243 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3159003 -3.3146338 -3.3134129 -3.3121511 -3.3013300 -3.3007758 -1.6840617 -1.6754529 -0.7741677 -0.7386636 -0.4999468 -0.4936000 -0.4773425 -0.4773168 -0.4311515 -0.3658996 -0.1816421 -0.1180166 0.2837689 0.2913245 0.3364080 0.3425081 0.3478391 0.3496483 0.3583500 0.3691016 0.3761635 0.4048862 0.4158947 0.4447414 0.4650884 0.5027979 0.5129306 0.5270584 0.5352618 0.5662130 0.6667885 0.6913519 0.7253189 0.7373671 0.8349930 0.8644675 0.8706060 0.8763643 0.8800395 0.8919272 0.8925170 0.8990004 0.9008397 0.9033548 0.9084567 0.9137997 0.9166767 0.9255753 0.9447186 0.9554073 0.9688851 0.9886785 0.9947306 1.0214259 1.0478382 1.0747889 1.0953887 1.1335095 1.1453263 1.1733732 1.2030905 1.2530076 1.2975458 1.3133956 1.3251638 1.3868389 1.4093799 1.4487018 1.5061869 1.5867702 1.5914382 1.6430903 1.6925008 1.7578501 1.7964665 1.8149758 1.8757320 1.9039655 1.9188484 1.9508064 1.9629082 1.9857238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2266.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1103.271 Mflops Seclr4(Backtransform (CPU)) : 0.050 452.406 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.33333 0.41667 244 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3159005 -3.3146345 -3.3134126 -3.3121512 -3.3013294 -3.3007770 -1.6840606 -1.6754541 -0.7741694 -0.7386716 -0.5000362 -0.4932895 -0.4774109 -0.4773372 -0.4312822 -0.3659608 -0.1814064 -0.1181450 0.2835752 0.2915839 0.3346063 0.3434370 0.3472751 0.3492075 0.3597440 0.3688178 0.3745524 0.4062014 0.4162608 0.4450946 0.4651429 0.5030518 0.5128979 0.5269464 0.5353641 0.5652173 0.6677222 0.6931746 0.7276846 0.7377897 0.8341276 0.8637401 0.8699243 0.8759814 0.8798874 0.8923308 0.8938421 0.8985359 0.8999654 0.9031559 0.9081208 0.9142226 0.9163073 0.9258572 0.9431377 0.9518200 0.9673359 0.9924317 0.9967136 1.0226497 1.0471834 1.0724113 1.0990537 1.1295521 1.1471631 1.1614621 1.1965521 1.2584784 1.2944065 1.3136185 1.3257636 1.3928667 1.4128791 1.4556067 1.5005830 1.5927596 1.5948793 1.6674052 1.7151821 1.7595883 1.7822992 1.7864727 1.8688823 1.8986147 1.9151763 1.9502718 1.9563148 1.9778870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1092.471 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.33333 0.50000 245 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3159003 -3.3146345 -3.3134130 -3.3121515 -3.3013289 -3.3007773 -1.6840602 -1.6754545 -0.7741696 -0.7386752 -0.5000675 -0.4931764 -0.4774432 -0.4773388 -0.4313295 -0.3659836 -0.1813197 -0.1181923 0.2835281 0.2916490 0.3339625 0.3439151 0.3469133 0.3491322 0.3602646 0.3688125 0.3737585 0.4067951 0.4162930 0.4452315 0.4651618 0.5031427 0.5128845 0.5269056 0.5354028 0.5648498 0.6680650 0.6938597 0.7285574 0.7379634 0.8337728 0.8634211 0.8696187 0.8757200 0.8797207 0.8922929 0.8948970 0.8980017 0.8995954 0.9031526 0.9079744 0.9143897 0.9163748 0.9260238 0.9423785 0.9504317 0.9668230 0.9939085 0.9974255 1.0230393 1.0469577 1.0713222 1.1010594 1.1277994 1.1491568 1.1556568 1.1943472 1.2607604 1.2928506 1.3138393 1.3259484 1.3945955 1.4142115 1.4589069 1.4977717 1.5946739 1.5960855 1.6787334 1.7420400 1.7498475 1.7646726 1.7773802 1.8669713 1.8968770 1.9129537 1.9496362 1.9555043 1.9755797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2211.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1058.025 Mflops Seclr4(Backtransform (CPU)) : 0.060 367.711 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.37037 0.00000 246 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3156834 -3.3143427 -3.3137131 -3.3123756 -3.3012723 -3.3008322 -1.6827379 -1.6758985 -0.7739131 -0.7468031 -0.4966739 -0.4946399 -0.4789082 -0.4785532 -0.4225499 -0.3702973 -0.1736594 -0.1208705 0.2816155 0.2838782 0.3443035 0.3461983 0.3522656 0.3540350 0.3634423 0.3672390 0.3803672 0.4024206 0.4132246 0.4486263 0.4646215 0.4963849 0.5075272 0.5205591 0.5343520 0.5636038 0.6696837 0.6839196 0.7124080 0.7283654 0.8402588 0.8645948 0.8733265 0.8738353 0.8827246 0.8892926 0.8931680 0.8985955 0.9017340 0.9040937 0.9083851 0.9115102 0.9183622 0.9281326 0.9580640 0.9607483 0.9659773 0.9713547 0.9952789 1.0031556 1.0619848 1.0697464 1.1201242 1.1287330 1.1507498 1.2130249 1.2262829 1.2784701 1.2898685 1.3185417 1.3351339 1.3712902 1.3845065 1.4255450 1.4955152 1.5622803 1.5777840 1.6190449 1.6663464 1.7617341 1.7836719 1.8568797 1.8970018 1.9072238 1.9294877 1.9909957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 1157.831 Mflops Seclr4(Backtransform (CPU)) : 0.050 439.512 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.37037 0.08333 247 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3156834 -3.3143426 -3.3137131 -3.3123753 -3.3012715 -3.3008309 -1.6827374 -1.6758988 -0.7739138 -0.7468070 -0.4967261 -0.4945123 -0.4789115 -0.4785514 -0.4226148 -0.3703411 -0.1735565 -0.1209031 0.2809090 0.2842899 0.3441326 0.3461350 0.3520137 0.3545802 0.3628106 0.3681988 0.3799534 0.4016962 0.4140754 0.4488356 0.4645061 0.4964969 0.5075218 0.5205106 0.5343852 0.5632775 0.6700428 0.6844642 0.7130675 0.7285977 0.8400609 0.8646784 0.8728704 0.8739959 0.8826894 0.8895845 0.8931381 0.8986212 0.9019662 0.9040964 0.9085890 0.9117711 0.9181792 0.9280445 0.9536040 0.9627342 0.9677907 0.9726821 0.9924056 1.0058514 1.0611549 1.0713518 1.1156465 1.1298254 1.1505906 1.2094341 1.2280693 1.2664951 1.2981211 1.3180150 1.3386830 1.3706385 1.3854898 1.4310782 1.4980838 1.5634224 1.5790192 1.6192567 1.6671333 1.7625320 1.7824180 1.8546962 1.8964230 1.9075237 1.9282000 1.9872546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4877.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2179.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1019.097 Mflops Seclr4(Backtransform (CPU)) : 0.050 441.988 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.37037 0.16667 248 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3156831 -3.3143423 -3.3137131 -3.3123750 -3.3012703 -3.3008311 -1.6827367 -1.6758997 -0.7739184 -0.7468158 -0.4968434 -0.4941884 -0.4789196 -0.4785491 -0.4227914 -0.3704610 -0.1732742 -0.1209938 0.2796858 0.2846712 0.3434342 0.3465112 0.3517291 0.3553793 0.3620729 0.3697463 0.3788015 0.4003182 0.4158631 0.4494490 0.4641795 0.4967809 0.5075006 0.5203697 0.5344722 0.5623755 0.6710232 0.6859500 0.7148968 0.7292204 0.8396078 0.8648325 0.8719539 0.8740227 0.8821322 0.8904484 0.8928834 0.8988584 0.9022712 0.9041889 0.9078601 0.9120824 0.9179086 0.9279024 0.9487692 0.9605529 0.9728857 0.9750604 0.9897646 1.0091890 1.0590564 1.0755709 1.1065937 1.1308238 1.1496544 1.1994556 1.2287471 1.2562277 1.3028372 1.3160572 1.3441225 1.3746756 1.3899508 1.4409476 1.5049964 1.5671482 1.5829593 1.6205700 1.6703407 1.7639816 1.7792440 1.8484864 1.8911899 1.9099651 1.9238004 1.9796840 1.9998485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2239.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1308.319 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.786 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.07407 0.37037 0.25000 249 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3156842 -3.3143420 -3.3137132 -3.3123753 -3.3012705 -3.3008316 -1.6827354 -1.6759010 -0.7739244 -0.7468288 -0.4969655 -0.4937788 -0.4789290 -0.4785540 -0.4230327 -0.3706261 -0.1728863 -0.1211209 0.2786312 0.2844916 0.3427367 0.3473547 0.3515201 0.3558222 0.3620246 0.3706934 0.3771484 0.3993416 0.4175669 0.4503965 0.4636779 0.4971721 0.5074633 0.5201801 0.5346006 0.5611330 0.6723800 0.6879984 0.7174930 0.7300176 0.8388812 0.8648896 0.8707564 0.8737966 0.8811043 0.8917059 0.8926093 0.8988237 0.9023296 0.9039665 0.9073038 0.9127844 0.9173646 0.9276699 0.9452182 0.9575439 0.9710251 0.9819524 0.9906804 1.0110771 1.0561385 1.0800675 1.0983375 1.1307765 1.1480632 1.1855383 1.2220821 1.2578913 1.3040444 1.3125567 1.3456511 1.3844444 1.3982898 1.4493411 1.5113924 1.5737641 1.5897589 1.6255218 1.6778706 1.7629517 1.7766873 1.8362997 1.8823973 1.9063624 1.9218913 1.9737955 1.9883396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2253.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1079.618 Mflops Seclr4(Backtransform (CPU)) : 0.060 375.519 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.37037 0.33333 250 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3156840 -3.3143419 -3.3137135 -3.3123758 -3.3012712 -3.3008324 -1.6827342 -1.6759023 -0.7739307 -0.7468419 -0.4970605 -0.4933899 -0.4789368 -0.4785666 -0.4232733 -0.3707918 -0.1724952 -0.1212513 0.2779852 0.2838176 0.3425351 0.3482670 0.3512312 0.3559910 0.3625791 0.3708543 0.3752647 0.3991067 0.4187474 0.4514980 0.4630927 0.4975635 0.5074228 0.5199923 0.5347470 0.5598907 0.6737671 0.6900381 0.7202553 0.7307326 0.8381538 0.8647670 0.8700663 0.8733605 0.8801029 0.8923881 0.8934941 0.8986624 0.9019244 0.9036932 0.9065373 0.9134175 0.9166439 0.9277855 0.9434360 0.9538636 0.9683824 0.9884002 0.9932501 1.0119029 1.0536398 1.0797276 1.0965607 1.1294710 1.1470156 1.1710062 1.2146002 1.2634923 1.3049555 1.3084400 1.3458675 1.3933982 1.4062305 1.4579277 1.5118463 1.5813176 1.5963625 1.6383993 1.6914539 1.7594773 1.7753913 1.8141992 1.8716525 1.8979209 1.9237486 1.9708263 1.9794868 1.9927438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1955.535 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 1518.584 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.787 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.07407 0.37037 0.41667 251 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3156841 -3.3143423 -3.3137133 -3.3123749 -3.3012704 -3.3008333 -1.6827333 -1.6759032 -0.7739346 -0.7468501 -0.4971182 -0.4931124 -0.4789412 -0.4785810 -0.4234487 -0.3709130 -0.1722069 -0.1213492 0.2777518 0.2830355 0.3427132 0.3490286 0.3507922 0.3561021 0.3632785 0.3708213 0.3734468 0.3993145 0.4193596 0.4524313 0.4625862 0.4978514 0.5073932 0.5198576 0.5348654 0.5589793 0.6748164 0.6915300 0.7224352 0.7311635 0.8376716 0.8645929 0.8696617 0.8730415 0.8794078 0.8922813 0.8953838 0.8984740 0.9011931 0.9033841 0.9061023 0.9137812 0.9161571 0.9282833 0.9435732 0.9496473 0.9667708 0.9930669 0.9952975 1.0122950 1.0523636 1.0756670 1.0996540 1.1276116 1.1474366 1.1593019 1.2100272 1.2677048 1.3048738 1.3062991 1.3459177 1.4003426 1.4094063 1.4671162 1.5073079 1.5875434 1.5993247 1.6546876 1.7122570 1.7599056 1.7686048 1.7866536 1.8573620 1.9000716 1.9197608 1.9705813 1.9768828 1.9865144 1.9901929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1086.032 Mflops Seclr4(Backtransform (CPU)) : 0.070 326.819 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.37037 0.50000 252 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3156841 -3.3143423 -3.3137140 -3.3123752 -3.3012711 -3.3008331 -1.6827329 -1.6759035 -0.7739367 -0.7468525 -0.4971377 -0.4930119 -0.4789428 -0.4785871 -0.4235127 -0.3709580 -0.1721010 -0.1213856 0.2777273 0.2826780 0.3428492 0.3494244 0.3504665 0.3561557 0.3635978 0.3710329 0.3724326 0.3994571 0.4195382 0.4528048 0.4623753 0.4979556 0.5073804 0.5198040 0.5349138 0.5586443 0.6752021 0.6920685 0.7232832 0.7312827 0.8375259 0.8645238 0.8694831 0.8728960 0.8792107 0.8920606 0.8972591 0.8972677 0.9007588 0.9032987 0.9059167 0.9137989 0.9160266 0.9284296 0.9449375 0.9467464 0.9662299 0.9949467 0.9957975 1.0124611 1.0520506 1.0737924 1.1012582 1.1267388 1.1487483 1.1538569 1.2085618 1.2692482 1.3036077 1.3067711 1.3459118 1.4034730 1.4095144 1.4718121 1.5040608 1.5901253 1.5999082 1.6616291 1.7348916 1.7480210 1.7680348 1.7715463 1.8504255 1.9070828 1.9123561 1.9714632 1.9778817 1.9838129 1.9856086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1045.027 Mflops Seclr4(Backtransform (CPU)) : 0.060 367.753 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.40741 0.00000 253 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3154441 -3.3140448 -3.3140181 -3.3126215 -3.3012111 -3.3008922 -1.6814454 -1.6764858 -0.7729953 -0.7539370 -0.4938970 -0.4935097 -0.4806972 -0.4805738 -0.4144390 -0.3761538 -0.1643985 -0.1254504 0.2772618 0.2799373 0.3470886 0.3480143 0.3542606 0.3547977 0.3684391 0.3698785 0.3847884 0.3985423 0.4181225 0.4499986 0.4659293 0.4911403 0.5032752 0.5137093 0.5350791 0.5567589 0.6759932 0.6849366 0.7097209 0.7212477 0.8431127 0.8615996 0.8709237 0.8718108 0.8853632 0.8898982 0.8940565 0.8993042 0.9022100 0.9042222 0.9082685 0.9114767 0.9176168 0.9278173 0.9520372 0.9543882 0.9679977 0.9728103 0.9934992 0.9990221 1.0738803 1.0740013 1.1180402 1.1210703 1.1561612 1.1989650 1.2520827 1.2782264 1.2902374 1.3242284 1.3586342 1.3755526 1.3797404 1.4227075 1.4877702 1.5792722 1.5853589 1.6231044 1.6705109 1.7337809 1.7775131 1.8669521 1.8905483 1.8970168 1.9130069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2121.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1295.339 Mflops Seclr4(Backtransform (CPU)) : 0.050 436.122 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.07407 0.40741 0.08333 254 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3154435 -3.3140456 -3.3140176 -3.3126211 -3.3012101 -3.3008905 -1.6814450 -1.6764860 -0.7729968 -0.7539405 -0.4939784 -0.4933543 -0.4807105 -0.4805427 -0.4145142 -0.3762126 -0.1642922 -0.1254601 0.2766298 0.2799564 0.3465896 0.3486518 0.3541154 0.3555172 0.3685670 0.3700123 0.3843547 0.3979732 0.4185598 0.4502758 0.4657174 0.4912665 0.5032733 0.5136598 0.5351180 0.5565128 0.6763246 0.6853972 0.7101592 0.7216054 0.8430201 0.8617960 0.8707861 0.8718189 0.8851775 0.8902901 0.8940304 0.8991826 0.9026022 0.9042430 0.9084735 0.9117232 0.9174592 0.9279115 0.9487595 0.9564411 0.9695656 0.9735638 0.9913440 1.0005935 1.0727248 1.0756781 1.1159917 1.1203170 1.1554712 1.1966410 1.2520997 1.2700464 1.2957457 1.3235144 1.3609894 1.3752392 1.3811413 1.4299457 1.4900710 1.5801804 1.5862657 1.6229707 1.6706335 1.7343918 1.7759130 1.8617335 1.8913039 1.8961648 1.9150827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2273.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1056.241 Mflops Seclr4(Backtransform (CPU)) : 0.050 442.997 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.40741 0.16667 255 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3154436 -3.3140454 -3.3140172 -3.3126206 -3.3012089 -3.3008915 -1.6814445 -1.6764866 -0.7730033 -0.7539496 -0.4940885 -0.4930437 -0.4807301 -0.4804765 -0.4147202 -0.3763748 -0.1640010 -0.1254888 0.2753047 0.2795935 0.3461375 0.3498878 0.3541259 0.3567287 0.3683461 0.3709128 0.3831184 0.3965813 0.4195737 0.4510942 0.4650917 0.4915964 0.5032571 0.5135062 0.5352182 0.5558205 0.6772525 0.6866098 0.7114100 0.7225096 0.8427774 0.8622212 0.8701069 0.8717912 0.8843224 0.8909847 0.8937737 0.8987473 0.9029393 0.9042747 0.9075910 0.9120313 0.9172864 0.9280256 0.9447383 0.9569153 0.9719084 0.9759872 0.9894330 1.0021335 1.0692721 1.0801134 1.1081029 1.1212643 1.1531530 1.1890691 1.2467883 1.2668226 1.2987183 1.3214345 1.3629809 1.3763872 1.3908282 1.4433085 1.4975153 1.5820085 1.5898837 1.6228161 1.6723014 1.7357849 1.7709879 1.8500518 1.8856408 1.9001344 1.9166503 1.9952576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5775.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1066.163 Mflops Seclr4(Backtransform (CPU)) : 0.050 446.384 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.40741 0.25000 256 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3154441 -3.3140456 -3.3140170 -3.3126208 -3.3012087 -3.3008909 -1.6814436 -1.6764875 -0.7730119 -0.7539629 -0.4941640 -0.4926896 -0.4807430 -0.4804031 -0.4150027 -0.3765968 -0.1636005 -0.1255306 0.2739780 0.2785978 0.3463332 0.3514882 0.3541922 0.3578820 0.3675085 0.3724847 0.3813063 0.3949987 0.4206254 0.4524235 0.4640931 0.4920491 0.5032324 0.5133040 0.5353696 0.5548720 0.6785951 0.6882147 0.7132746 0.7236141 0.8425830 0.8628655 0.8694205 0.8715189 0.8831848 0.8921173 0.8935761 0.8984851 0.9030648 0.9042649 0.9066079 0.9125704 0.9171155 0.9283399 0.9419312 0.9562019 0.9699453 0.9817245 0.9907128 1.0026332 1.0645524 1.0847442 1.0997267 1.1228060 1.1495062 1.1771600 1.2382029 1.2716207 1.2988444 1.3184758 1.3625766 1.3808486 1.4051400 1.4545427 1.5086375 1.5832913 1.5973647 1.6245700 1.6782863 1.7370574 1.7636659 1.8335654 1.8788097 1.8976272 1.9181628 1.9859067 1.9944865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1062.497 Mflops Seclr4(Backtransform (CPU)) : 0.050 449.916 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.40741 0.33333 257 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3154447 -3.3140457 -3.3140173 -3.3126209 -3.3012093 -3.3008921 -1.6814427 -1.6764885 -0.7730213 -0.7539759 -0.4942085 -0.4923630 -0.4807493 -0.4803398 -0.4152848 -0.3768197 -0.1631971 -0.1255761 0.2730432 0.2772015 0.3471619 0.3531523 0.3541472 0.3589768 0.3662485 0.3739992 0.3793805 0.3936986 0.4213789 0.4541177 0.4628021 0.4924960 0.5032005 0.5130979 0.5355320 0.5539136 0.6800128 0.6897373 0.7153760 0.7244859 0.8425132 0.8634765 0.8687601 0.8710271 0.8817355 0.8923313 0.8942209 0.8983620 0.9030826 0.9039860 0.9054189 0.9128474 0.9165192 0.9285564 0.9407425 0.9545370 0.9668723 0.9871620 0.9934194 1.0030438 1.0604429 1.0827372 1.0983651 1.1235355 1.1461240 1.1641357 1.2324272 1.2760960 1.2995771 1.3152781 1.3621145 1.3863512 1.4161234 1.4640274 1.5170961 1.5852176 1.6041114 1.6321339 1.6904217 1.7375218 1.7571846 1.8112107 1.8643651 1.8946652 1.9195526 1.9787135 1.9846463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1839.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1109.812 Mflops Seclr4(Backtransform (CPU)) : 0.070 320.737 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.40741 0.41667 258 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3154446 -3.3140454 -3.3140176 -3.3126213 -3.3012097 -3.3008926 -1.6814420 -1.6764892 -0.7730274 -0.7539856 -0.4942305 -0.4921310 -0.4807514 -0.4802979 -0.4154916 -0.3769835 -0.1628997 -0.1256116 0.2726468 0.2758936 0.3481874 0.3538610 0.3545122 0.3601648 0.3647780 0.3748503 0.3780390 0.3929063 0.4217804 0.4558672 0.4613955 0.4928249 0.5031732 0.5129480 0.5356643 0.5532090 0.6811212 0.6907989 0.7171505 0.7249249 0.8426836 0.8638540 0.8686188 0.8706007 0.8807159 0.8919746 0.8955500 0.8984642 0.9032189 0.9036452 0.9043662 0.9130522 0.9162566 0.9288742 0.9412502 0.9521542 0.9649577 0.9905414 0.9954990 1.0042750 1.0581708 1.0770555 1.1014201 1.1233911 1.1443914 1.1540194 1.2295389 1.2782129 1.3015080 1.3125923 1.3618483 1.3911101 1.4211964 1.4724699 1.5192564 1.5889853 1.6062236 1.6430775 1.7083639 1.7372010 1.7554208 1.7850131 1.8456795 1.8944589 1.9209774 1.9725749 1.9832479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2289.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1271.977 Mflops Seclr4(Backtransform (CPU)) : 0.050 443.743 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.07407 0.40741 0.50000 259 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3154440 -3.3140447 -3.3140171 -3.3126212 -3.3012096 -3.3008920 -1.6814418 -1.6764893 -0.7730300 -0.7539882 -0.4942370 -0.4920467 -0.4807514 -0.4802832 -0.4155667 -0.3770434 -0.1627903 -0.1256250 0.2726035 0.2753157 0.3486816 0.3537208 0.3549810 0.3609583 0.3638700 0.3749881 0.3776759 0.3926510 0.4218994 0.4568197 0.4605821 0.4929488 0.5031656 0.5128978 0.5357180 0.5529565 0.6815450 0.6911674 0.7178706 0.7250259 0.8427808 0.8639919 0.8687757 0.8703402 0.8805300 0.8919423 0.8964436 0.8985321 0.9032939 0.9034922 0.9041873 0.9132367 0.9163043 0.9292017 0.9419996 0.9508330 0.9643653 0.9915615 0.9961990 1.0051670 1.0576158 1.0745635 1.1028480 1.1232538 1.1440202 1.1501061 1.2287152 1.2787097 1.3026477 1.3114417 1.3617672 1.3930526 1.4224030 1.4762061 1.5188214 1.5912575 1.6064674 1.6475620 1.7255700 1.7310223 1.7609372 1.7661964 1.8366341 1.8942956 1.9223686 1.9702697 1.9832996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1090.416 Mflops Seclr4(Backtransform (CPU)) : 0.060 367.031 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.44444 0.00000 260 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3151838 -3.3143218 -3.3137478 -3.3128843 -3.3011474 -3.3009539 -1.6802219 -1.6772160 -0.7712567 -0.7599499 -0.4917649 -0.4913071 -0.4828564 -0.4826337 -0.4063041 -0.3829394 -0.1551837 -0.1312917 0.2744551 0.2765573 0.3480379 0.3501272 0.3548175 0.3555428 0.3718947 0.3723321 0.3900657 0.3958509 0.4236664 0.4458086 0.4705277 0.4862778 0.5007875 0.5074964 0.5370794 0.5503276 0.6815702 0.6864842 0.7079796 0.7149392 0.8461495 0.8577360 0.8693173 0.8705140 0.8875915 0.8902193 0.8953295 0.8988831 0.9029534 0.9042556 0.9098313 0.9113946 0.9173055 0.9259331 0.9466049 0.9507121 0.9705302 0.9738440 0.9924385 0.9953555 1.0795067 1.0854956 1.1081991 1.1176367 1.1617862 1.1862263 1.2784751 1.2815875 1.2881315 1.3289440 1.3672512 1.3674225 1.3880254 1.4110904 1.5034826 1.5836185 1.5973127 1.6250062 1.6721598 1.6962773 1.7850904 1.8531700 1.8764313 1.8940998 1.9282516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2197.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1082.029 Mflops Seclr4(Backtransform (CPU)) : 0.060 371.349 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.44444 0.08333 261 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3151845 -3.3143212 -3.3137477 -3.3128845 -3.3011468 -3.3009531 -1.6802216 -1.6772162 -0.7712588 -0.7599529 -0.4917316 -0.4912704 -0.4828358 -0.4826223 -0.4063849 -0.3830092 -0.1550874 -0.1312726 0.2738678 0.2762995 0.3480821 0.3505491 0.3551868 0.3559822 0.3716000 0.3725862 0.3897579 0.3954512 0.4237945 0.4459569 0.4703895 0.4864040 0.5007871 0.5074480 0.5371056 0.5501702 0.6818312 0.6868374 0.7082614 0.7153846 0.8462203 0.8579164 0.8692951 0.8704340 0.8874251 0.8904762 0.8951211 0.8987567 0.9030532 0.9041454 0.9096955 0.9114823 0.9172744 0.9260039 0.9451043 0.9515929 0.9715511 0.9746596 0.9908195 0.9959531 1.0812639 1.0838993 1.1087021 1.1148698 1.1605000 1.1843345 1.2715614 1.2824947 1.2907214 1.3281883 1.3669950 1.3684666 1.3906333 1.4199822 1.5052275 1.5850890 1.5976440 1.6243346 1.6721222 1.6970773 1.7823823 1.8460533 1.8798691 1.8939337 1.9288035 1.9987280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3941.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2172.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1278.477 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.541 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.44444 0.16667 262 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3151848 -3.3143210 -3.3137477 -3.3128851 -3.3011460 -3.3009536 -1.6802212 -1.6772165 -0.7712667 -0.7599630 -0.4916592 -0.4911538 -0.4827881 -0.4825827 -0.4066061 -0.3832011 -0.1548226 -0.1312212 0.2724891 0.2753995 0.3484446 0.3517415 0.3557326 0.3573708 0.3707472 0.3733468 0.3888856 0.3943329 0.4240927 0.4463892 0.4700095 0.4867299 0.5007797 0.5073131 0.5371794 0.5497415 0.6825767 0.6877554 0.7091082 0.7164893 0.8464338 0.8585879 0.8688765 0.8701618 0.8866461 0.8909120 0.8947134 0.8983024 0.9031071 0.9040159 0.9091879 0.9116628 0.9171951 0.9259821 0.9428323 0.9523401 0.9727119 0.9772405 0.9894569 0.9961187 1.0793735 1.0854776 1.1059698 1.1122627 1.1566281 1.1780315 1.2615542 1.2853305 1.2915788 1.3258144 1.3666308 1.3708502 1.4019833 1.4365659 1.5111550 1.5895266 1.5986582 1.6226223 1.6732996 1.6989420 1.7744712 1.8315111 1.8824316 1.8947349 1.9282282 1.9897883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1114.129 Mflops Seclr4(Backtransform (CPU)) : 0.060 372.810 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.44444 0.25000 263 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3151850 -3.3143209 -3.3137469 -3.3128849 -3.3011457 -3.3009534 -1.6802207 -1.6772171 -0.7712772 -0.7599761 -0.4915909 -0.4909611 -0.4827429 -0.4825085 -0.4069083 -0.3834635 -0.1544589 -0.1311531 0.2709332 0.2739114 0.3493175 0.3534800 0.3563986 0.3589892 0.3693737 0.3745780 0.3876325 0.3927398 0.4243952 0.4470613 0.4694804 0.4871697 0.5007662 0.5071388 0.5372896 0.5491487 0.6837392 0.6889299 0.7104570 0.7177753 0.8468393 0.8596196 0.8683907 0.8697671 0.8856254 0.8914304 0.8945719 0.8978292 0.9031537 0.9038744 0.9083251 0.9121365 0.9171704 0.9260380 0.9414927 0.9528073 0.9708946 0.9810325 0.9909705 0.9962108 1.0732010 1.0882308 1.0997818 1.1149101 1.1508898 1.1678207 1.2545034 1.2875198 1.2926883 1.3226210 1.3674450 1.3743256 1.4164596 1.4512039 1.5218857 1.5936593 1.6035482 1.6206464 1.6787508 1.7010424 1.7630381 1.8144423 1.8781905 1.8934066 1.9260731 1.9784222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1109.812 Mflops Seclr4(Backtransform (CPU)) : 0.070 320.737 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.44444 0.33333 264 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3151851 -3.3143207 -3.3137461 -3.3128847 -3.3011457 -3.3009531 -1.6802202 -1.6772176 -0.7712880 -0.7599894 -0.4915442 -0.4907452 -0.4827131 -0.4824191 -0.4072111 -0.3837263 -0.1540930 -0.1310874 0.2696742 0.2722022 0.3505158 0.3551592 0.3574715 0.3603334 0.3675432 0.3760172 0.3864162 0.3909345 0.4245846 0.4478252 0.4689304 0.4875987 0.5007543 0.5069710 0.5374125 0.5485528 0.6850669 0.6899950 0.7120328 0.7187755 0.8475023 0.8607039 0.8679717 0.8693302 0.8842894 0.8914746 0.8951447 0.8978636 0.9033030 0.9036381 0.9074921 0.9123585 0.9171370 0.9263004 0.9414351 0.9531028 0.9675087 0.9832469 0.9940447 0.9981957 1.0675131 1.0826788 1.1015077 1.1173351 1.1452379 1.1566058 1.2508814 1.2862607 1.2971372 1.3194186 1.3687847 1.3785630 1.4273246 1.4616045 1.5343595 1.5939528 1.6123517 1.6226179 1.6893772 1.7030475 1.7523880 1.7958514 1.8631329 1.8867761 1.9274140 1.9691850 1.9971150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2153.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 1420.846 Mflops Seclr4(Backtransform (CPU)) : 0.060 375.667 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.07407 0.44444 0.41667 265 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3151853 -3.3143204 -3.3137465 -3.3128846 -3.3011459 -3.3009537 -1.6802199 -1.6772180 -0.7712960 -0.7599990 -0.4915171 -0.4905788 -0.4826964 -0.4823491 -0.4074336 -0.3839197 -0.1538236 -0.1310411 0.2689972 0.2707523 0.3516064 0.3559081 0.3592556 0.3614159 0.3653646 0.3771280 0.3858423 0.3892178 0.4246591 0.4484379 0.4685082 0.4879035 0.5007441 0.5068456 0.5375088 0.5481118 0.6861674 0.6906845 0.7133717 0.7192708 0.8481684 0.8615155 0.8677043 0.8688267 0.8833303 0.8910906 0.8956272 0.8981498 0.9032470 0.9034197 0.9067020 0.9121387 0.9170069 0.9262934 0.9422502 0.9529679 0.9647275 0.9833507 0.9966724 1.0012553 1.0639690 1.0761648 1.1045519 1.1184749 1.1415142 1.1482389 1.2494634 1.2848564 1.3011903 1.3167163 1.3697105 1.3823339 1.4327304 1.4683032 1.5428738 1.5951785 1.6130558 1.6328184 1.6987781 1.7081202 1.7487404 1.7760648 1.8443378 1.8773128 1.9325586 1.9643620 1.9971741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2223.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1111.940 Mflops Seclr4(Backtransform (CPU)) : 0.050 454.351 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.44444 0.50000 266 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3151859 -3.3143215 -3.3137471 -3.3128848 -3.3011464 -3.3009548 -1.6802198 -1.6772182 -0.7712998 -0.7600041 -0.4915083 -0.4905166 -0.4826910 -0.4823236 -0.4075157 -0.3839913 -0.1537248 -0.1310246 0.2688578 0.2701215 0.3520628 0.3560426 0.3602432 0.3628137 0.3633123 0.3775031 0.3859126 0.3883217 0.4246755 0.4486739 0.4683483 0.4880103 0.5007391 0.5067993 0.5375414 0.5479456 0.6866048 0.6909006 0.7139147 0.7193840 0.8483591 0.8618231 0.8677055 0.8683619 0.8830105 0.8909957 0.8959792 0.8980252 0.9030723 0.9030868 0.9062643 0.9122394 0.9169618 0.9261125 0.9429046 0.9526659 0.9636232 0.9831456 0.9976350 1.0026590 1.0628637 1.0733663 1.1056632 1.1187236 1.1400841 1.1453804 1.2491104 1.2842950 1.3028788 1.3155358 1.3700189 1.3838764 1.4341439 1.4706950 1.5454196 1.5965819 1.6126107 1.6373939 1.7009637 1.7133690 1.7544171 1.7609035 1.8354719 1.8727289 1.9356768 1.9628138 1.9977165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2134.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1111.940 Mflops Seclr4(Backtransform (CPU)) : 0.050 449.128 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.48148 0.00000 267 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3149083 -3.3146197 -3.3134528 -3.3131628 -3.3010832 -3.3010179 -1.6790956 -1.6780886 -0.7685649 -0.7648177 -0.4898695 -0.4894218 -0.4847502 -0.4844489 -0.3982365 -0.3903813 -0.1463824 -0.1383284 0.2734666 0.2742569 0.3491556 0.3501675 0.3553817 0.3558724 0.3734884 0.3739925 0.3932763 0.3945243 0.4306401 0.4385694 0.4762127 0.4814996 0.5004958 0.5027895 0.5403139 0.5447640 0.6856312 0.6871868 0.7077979 0.7101371 0.8496731 0.8536140 0.8689407 0.8695589 0.8892954 0.8900823 0.8965196 0.8976824 0.9035349 0.9038926 0.9109333 0.9112115 0.9187278 0.9223079 0.9456265 0.9474596 0.9726923 0.9738773 0.9921917 0.9930038 1.0861590 1.0914515 1.1040849 1.1108590 1.1681156 1.1760100 1.2815792 1.2848558 1.3085708 1.3270439 1.3613380 1.3619332 1.3951721 1.4014707 1.5347744 1.5662577 1.6110004 1.6224674 1.6723217 1.6758558 1.7981171 1.8210421 1.8841879 1.8900280 1.9510248 1.9772726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2244.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1082.029 Mflops Seclr4(Backtransform (CPU)) : 0.050 445.619 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.48148 0.08333 268 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3149084 -3.3146192 -3.3134520 -3.3131629 -3.3010823 -3.3010166 -1.6790953 -1.6780886 -0.7685674 -0.7648207 -0.4898225 -0.4893993 -0.4847220 -0.4844386 -0.3983170 -0.3904587 -0.1463058 -0.1382786 0.2729352 0.2738256 0.3494779 0.3505854 0.3558274 0.3562402 0.3732302 0.3739649 0.3930676 0.3943173 0.4306197 0.4385852 0.4761842 0.4815722 0.5004903 0.5027654 0.5403105 0.5446954 0.6858246 0.6874313 0.7081114 0.7105767 0.8499166 0.8538929 0.8689798 0.8694329 0.8892478 0.8902303 0.8963747 0.8976780 0.9036192 0.9039793 0.9109459 0.9114200 0.9187731 0.9222708 0.9452005 0.9476787 0.9736303 0.9748152 0.9912194 0.9927935 1.0876465 1.0912944 1.1033183 1.1084277 1.1664821 1.1742415 1.2783026 1.2846246 1.3078222 1.3256783 1.3613977 1.3632739 1.4002035 1.4092159 1.5364083 1.5679196 1.6108502 1.6217644 1.6725308 1.6767631 1.7943548 1.8162660 1.8854991 1.8906757 1.9502046 1.9750680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2178.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1111.940 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.273 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.48148 0.16667 269 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3149090 -3.3146195 -3.3134521 -3.3131625 -3.3010817 -3.3010174 -1.6790953 -1.6780887 -0.7685764 -0.7648302 -0.4897000 -0.4893370 -0.4846462 -0.4844086 -0.3985391 -0.3906703 -0.1460960 -0.1381437 0.2715760 0.2726082 0.3503715 0.3516894 0.3568726 0.3574382 0.3725107 0.3738767 0.3924534 0.3937011 0.4305586 0.4386364 0.4761044 0.4817527 0.5004750 0.5026918 0.5402896 0.5445023 0.6863930 0.6880925 0.7089819 0.7116643 0.8504650 0.8546212 0.8686589 0.8691041 0.8887071 0.8901775 0.8960505 0.8972831 0.9034736 0.9037145 0.9108151 0.9114304 0.9185297 0.9221247 0.9444001 0.9479070 0.9749388 0.9769052 0.9901910 0.9921248 1.0880724 1.0903234 1.1022275 1.1045796 1.1615533 1.1686414 1.2728238 1.2827537 1.3071356 1.3227293 1.3631519 1.3658807 1.4134745 1.4249773 1.5418724 1.5733149 1.6101444 1.6197070 1.6743043 1.6790394 1.7839473 1.8041065 1.8870070 1.8917008 1.9469197 1.9689441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4460.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2141.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 1456.598 Mflops Seclr4(Backtransform (CPU)) : 0.050 450.007 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.6 K= 0.07407 0.48148 0.25000 270 MATRIX SIZE 1023 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3149089 -3.3146197 -3.3134514 -3.3131628 -3.3010818 -3.3010173 -1.6790952 -1.6780889 -0.7685885 -0.7648438 -0.4895441 -0.4892436 -0.4845457 -0.4843598 -0.3988430 -0.3909597 -0.1458087 -0.1379598 0.2698759 0.2709078 0.3516280 0.3531673 0.3583008 0.3591780 0.3714196 0.3737952 0.3915362 0.3927375 0.4304701 0.4387502 0.4759985 0.4819975 0.5004530 0.5026032 0.5402618 0.5442350 0.6873146 0.6890018 0.7102168 0.7129750 0.8513322 0.8557217 0.8681073 0.8686341 0.8880319 0.8900279 0.8956693 0.8969544 0.9031850 0.9035521 0.9103649 0.9114316 0.9185665 0.9219709 0.9441917 0.9483621 0.9741347 0.9780458 0.9915895 0.9929609 1.0811891 1.0871486 1.1020873 1.1077333 1.1540649 1.1597979 1.2688936 1.2809366 1.3073320 1.3198425 1.3664150 1.3692840 1.4281400 1.4402757 1.5519899 1.5830926 1.6089273 1.6167417 1.6791284 1.6823185 1.7698377 1.7886524 1.8831980 1.8888147 1.9422721 1.9609160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2074.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1068.778 Mflops Seclr4(Backtransform (CPU)) : 0.060 372.079 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.48148 0.33333 271 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3149086 -3.3146196 -3.3134509 -3.3131630 -3.3010814 -3.3010168 -1.6790950 -1.6780890 -0.7686001 -0.7648564 -0.4894099 -0.4891320 -0.4844541 -0.4842954 -0.3991473 -0.3912498 -0.1455204 -0.1377769 0.2683263 0.2691795 0.3529462 0.3546070 0.3600260 0.3608357 0.3700809 0.3738218 0.3905253 0.3916120 0.4303806 0.4389070 0.4758963 0.4822289 0.5004383 0.5025229 0.5402443 0.5439698 0.6884091 0.6899177 0.7114893 0.7140906 0.8524795 0.8569345 0.8677055 0.8682565 0.8870298 0.8895796 0.8961031 0.8971705 0.9031489 0.9033552 0.9099245 0.9113546 0.9186070 0.9219672 0.9448258 0.9491723 0.9713257 0.9770395 0.9950889 0.9963069 1.0741409 1.0794979 1.1059754 1.1113801 1.1463957 1.1503290 1.2672043 1.2799936 1.3080169 1.3174056 1.3699858 1.3729477 1.4390020 1.4512417 1.5653565 1.5949837 1.6092839 1.6136704 1.6853920 1.6874966 1.7568951 1.7736948 1.8690732 1.8774344 1.9416009 1.9560531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1131.955 Mflops Seclr4(Backtransform (CPU)) : 0.050 447.372 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.48148 0.41667 272 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3149088 -3.3146195 -3.3134509 -3.3131634 -3.3010823 -3.3010172 -1.6790949 -1.6780892 -0.7686101 -0.7648664 -0.4893293 -0.4890355 -0.4843967 -0.4842349 -0.3993711 -0.3914635 -0.1453088 -0.1376437 0.2673084 0.2678662 0.3539824 0.3556158 0.3616752 0.3619598 0.3687582 0.3739601 0.3897482 0.3906205 0.4303114 0.4390444 0.4758220 0.4823896 0.5004293 0.5024652 0.5402334 0.5437719 0.6893301 0.6905509 0.7124420 0.7147568 0.8534276 0.8578868 0.8673087 0.8677834 0.8862771 0.8890437 0.8962906 0.8972998 0.9031371 0.9031935 0.9094389 0.9110310 0.9188304 0.9221537 0.9457575 0.9500304 0.9686037 0.9752414 0.9982914 0.9998052 1.0691310 1.0733669 1.1086788 1.1134351 1.1410514 1.1434969 1.2668621 1.2796056 1.3087893 1.3155427 1.3725351 1.3760039 1.4447509 1.4573690 1.5765401 1.6016778 1.6100963 1.6165868 1.6873832 1.6953904 1.7508947 1.7620093 1.8508568 1.8620615 1.9448173 1.9552905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2178.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1094.833 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.273 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.48148 0.50000 273 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3149079 -3.3146195 -3.3134514 -3.3131636 -3.3010826 -3.3010180 -1.6790949 -1.6780893 -0.7686140 -0.7648709 -0.4893034 -0.4889975 -0.4843777 -0.4842098 -0.3994532 -0.3915420 -0.1452313 -0.1375951 0.2669892 0.2673467 0.3543858 0.3559742 0.3623204 0.3624829 0.3681032 0.3740432 0.3894702 0.3901957 0.4302872 0.4391002 0.4757947 0.4824503 0.5004230 0.5024477 0.5402268 0.5436996 0.6897101 0.6907707 0.7128067 0.7149552 0.8537031 0.8582487 0.8671834 0.8673564 0.8859700 0.8888307 0.8962656 0.8972369 0.9031296 0.9031368 0.9090840 0.9108831 0.9189544 0.9221641 0.9463232 0.9503390 0.9673527 0.9744462 0.9995291 1.0011953 1.0674259 1.0709288 1.1094259 1.1139419 1.1391179 1.1412061 1.2668675 1.2795042 1.3091924 1.3147554 1.3734221 1.3772118 1.4464123 1.4593051 1.5804036 1.6049306 1.6076480 1.6211205 1.6876349 1.6985876 1.7526427 1.7553050 1.8422938 1.8547423 1.9467124 1.9553402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2128.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 999.373 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.541 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.11111 0.00000 274 MATRIX SIZE 1021 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3166278 -3.3158868 -3.3121123 -3.3113740 -3.3015656 -3.3005528 -1.6901521 -1.6746800 -0.7706454 -0.6871878 -0.5118264 -0.4804045 -0.4743716 -0.4741156 -0.4735062 -0.3662198 -0.2138235 -0.1124396 0.2821786 0.3006599 0.3221467 0.3266966 0.3327851 0.3477369 0.3507129 0.3713392 0.3884482 0.4008975 0.4115625 0.4375049 0.4573960 0.5193606 0.5429356 0.5591107 0.5638478 0.5839285 0.6248898 0.7364718 0.7396398 0.7644950 0.8161654 0.8624256 0.8658482 0.8837164 0.8880696 0.8896829 0.8910676 0.8971192 0.8980651 0.9080510 0.9100217 0.9157338 0.9220727 0.9231176 0.9294702 0.9309136 0.9816963 0.9878391 1.0182216 1.0302945 1.0505278 1.0663356 1.0742760 1.0880988 1.1464079 1.1551415 1.1715787 1.2650716 1.2780453 1.3035829 1.3071629 1.3758536 1.4150713 1.4679509 1.4753250 1.5060500 1.5339638 1.5806829 1.6766979 1.7250010 1.7458853 1.7651916 1.8144496 1.8883636 1.8970198 1.9556589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2122.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1473.900 Mflops Seclr4(Backtransform (CPU)) : 0.060 372.810 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.11111 0.08333 275 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166277 -3.3158875 -3.3121112 -3.3113745 -3.3015641 -3.3005548 -1.6901517 -1.6746808 -0.7706380 -0.6871858 -0.5119041 -0.4803361 -0.4744869 -0.4741145 -0.4735074 -0.3659273 -0.2140929 -0.1123347 0.2808920 0.3017931 0.3219882 0.3264186 0.3319581 0.3476036 0.3515766 0.3726855 0.3879276 0.4003666 0.4117066 0.4377857 0.4574709 0.5195284 0.5429293 0.5591002 0.5640015 0.5845636 0.6249060 0.7344125 0.7384902 0.7659074 0.8174111 0.8613049 0.8659368 0.8839198 0.8879113 0.8903410 0.8919558 0.8973390 0.8980359 0.9078848 0.9100084 0.9157622 0.9208507 0.9229633 0.9291147 0.9330449 0.9796309 0.9883843 1.0149235 1.0365176 1.0469651 1.0667498 1.0764813 1.0858898 1.1465009 1.1582059 1.1695452 1.2557925 1.2852040 1.3014011 1.3052129 1.3773703 1.4160504 1.4669762 1.4697403 1.5088683 1.5422509 1.5889774 1.6769848 1.7247958 1.7462843 1.7629169 1.8129797 1.8891609 1.8948802 1.9503881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1080.110 Mflops Seclr4(Backtransform (CPU)) : 0.050 452.574 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.11111 0.16667 276 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166279 -3.3158864 -3.3121114 -3.3113748 -3.3015626 -3.3005567 -1.6901499 -1.6746830 -0.7706183 -0.6871853 -0.5121183 -0.4801380 -0.4748125 -0.4741128 -0.4735113 -0.3651254 -0.2148307 -0.1120494 0.2778655 0.3044630 0.3215803 0.3257194 0.3298916 0.3472183 0.3539871 0.3761290 0.3864110 0.3990019 0.4120181 0.4384953 0.4576811 0.5200162 0.5428967 0.5590834 0.5644070 0.5862948 0.6249628 0.7298113 0.7354936 0.7685679 0.8206593 0.8587548 0.8660736 0.8846702 0.8872963 0.8920710 0.8933950 0.8980516 0.8982725 0.9078665 0.9101770 0.9154716 0.9183551 0.9224392 0.9289099 0.9370247 0.9743527 0.9896057 1.0118917 1.0392662 1.0472821 1.0678245 1.0802137 1.0806365 1.1468684 1.1638199 1.1668900 1.2425481 1.2914419 1.2947600 1.3001660 1.3810734 1.4178114 1.4580734 1.4743512 1.5117131 1.5569261 1.6150102 1.6784611 1.7237203 1.7463502 1.7573865 1.8061678 1.8901261 1.8912368 1.9405731 1.9843461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2204.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1889.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1022.309 Mflops Seclr4(Backtransform (CPU)) : 0.050 451.687 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.11111 0.11111 0.25000 277 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166268 -3.3158862 -3.3121117 -3.3113748 -3.3015626 -3.3005565 -1.6901471 -1.6746860 -0.7705891 -0.6871819 -0.5124103 -0.4798286 -0.4752931 -0.4741094 -0.4735155 -0.3640265 -0.2158432 -0.1116631 0.2744027 0.3076750 0.3210768 0.3248597 0.3273206 0.3466344 0.3574888 0.3804547 0.3839773 0.3972488 0.4123571 0.4393759 0.4579749 0.5207033 0.5428538 0.5590581 0.5649868 0.5887069 0.6250379 0.7249534 0.7316624 0.7703938 0.8252849 0.8552478 0.8664995 0.8846050 0.8878580 0.8937141 0.8948225 0.8983086 0.9000269 0.9083365 0.9106054 0.9149408 0.9160075 0.9216280 0.9286778 0.9414419 0.9678690 0.9918836 1.0114434 1.0306661 1.0581519 1.0676363 1.0748205 1.0843313 1.1473797 1.1553981 1.1800964 1.2304828 1.2837333 1.2920510 1.2939526 1.3849838 1.4174839 1.4602289 1.4804065 1.5131396 1.5742418 1.6534705 1.6820755 1.7203801 1.7437978 1.7512805 1.7897303 1.8853350 1.8942064 1.9344601 1.9536176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3579.139 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2236.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1029.968 Mflops Seclr4(Backtransform (CPU)) : 0.070 329.552 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.11111 0.33333 278 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166267 -3.3158864 -3.3121129 -3.3113756 -3.3015619 -3.3005575 -1.6901444 -1.6746891 -0.7705599 -0.6871824 -0.5127022 -0.4794476 -0.4758408 -0.4741067 -0.4735203 -0.3629237 -0.2168614 -0.1112812 0.2713883 0.3108662 0.3206303 0.3240603 0.3247380 0.3459745 0.3615983 0.3808080 0.3845960 0.3954660 0.4126314 0.4401614 0.4582618 0.5213896 0.5428034 0.5590378 0.5656000 0.5911758 0.6251136 0.7211040 0.7280762 0.7707322 0.8301595 0.8512191 0.8671833 0.8841754 0.8897295 0.8951526 0.8958343 0.8982801 0.9011835 0.9081728 0.9118865 0.9125969 0.9155023 0.9202826 0.9280663 0.9454120 0.9617362 0.9941937 1.0128706 1.0227019 1.0624114 1.0674962 1.0751582 1.0869627 1.1459222 1.1478992 1.1964032 1.2207806 1.2691092 1.2881898 1.2892543 1.3871907 1.4165497 1.4692796 1.4861428 1.5131470 1.5985033 1.6881601 1.6957355 1.7144360 1.7370318 1.7426178 1.7686560 1.8740002 1.8977207 1.9289281 1.9354356 1.9952004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4011.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2123.935 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 1017.095 Mflops Seclr4(Backtransform (CPU)) : 0.060 386.734 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.11111 0.11111 0.41667 279 MATRIX SIZE 1027 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166275 -3.3158862 -3.3121128 -3.3113757 -3.3015618 -3.3005589 -1.6901423 -1.6746914 -0.7705383 -0.6871820 -0.5129151 -0.4790833 -0.4763243 -0.4741048 -0.4735240 -0.3621132 -0.2176106 -0.1110038 0.2693678 0.3135978 0.3203453 0.3224733 0.3234897 0.3454360 0.3657308 0.3773094 0.3878449 0.3938565 0.4128086 0.4406879 0.4584776 0.5219013 0.5427644 0.5590242 0.5660715 0.5930100 0.6251642 0.7187786 0.7255783 0.7702082 0.8349324 0.8470284 0.8679236 0.8839236 0.8921992 0.8964237 0.8965951 0.8985762 0.9016476 0.9062945 0.9116355 0.9138275 0.9150747 0.9186539 0.9275470 0.9488266 0.9568469 0.9970859 1.0149431 1.0163111 1.0578250 1.0735498 1.0772053 1.0885055 1.1380351 1.1482774 1.2143968 1.2145010 1.2520442 1.2841326 1.2863019 1.3876281 1.4169086 1.4772168 1.4901949 1.5125719 1.6305867 1.6966580 1.7004542 1.7196086 1.7271046 1.7348415 1.7698032 1.8439933 1.9012555 1.9211933 1.9428828 1.9785367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2236.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 973.915 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.478 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.11111 0.11111 0.50000 280 MATRIX SIZE 1024 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3166264 -3.3158856 -3.3121130 -3.3113757 -3.3015621 -3.3005582 -1.6901416 -1.6746922 -0.7705306 -0.6871806 -0.5129930 -0.4789152 -0.4765354 -0.4741039 -0.4735254 -0.3618154 -0.2178856 -0.1109026 0.2686603 0.3148986 0.3202525 0.3213567 0.3232843 0.3452300 0.3681095 0.3751537 0.3893404 0.3929434 0.4128706 0.4408697 0.4585509 0.5220922 0.5427469 0.5590266 0.5662480 0.5936857 0.6251915 0.7180281 0.7246832 0.7698759 0.8377591 0.8444947 0.8682247 0.8838921 0.8936105 0.8970200 0.8970957 0.8989143 0.9016830 0.9048192 0.9114461 0.9148482 0.9155666 0.9173219 0.9273778 0.9510732 0.9540186 0.9987901 1.0135667 1.0159163 1.0560763 1.0759637 1.0779119 1.0890713 1.1348508 1.1484399 1.2121515 1.2315473 1.2353567 1.2826805 1.2851468 1.3875071 1.4173169 1.4802464 1.4916795 1.5122936 1.6639259 1.6714475 1.7027923 1.7136553 1.7202823 1.7428054 1.8025341 1.8048381 1.9028002 1.9206309 1.9509083 1.9671922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2264.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 1006.461 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.541 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.14815 0.00000 281 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166365 -3.3156643 -3.3123413 -3.3113740 -3.3015399 -3.3005770 -1.6893933 -1.6746561 -0.7714024 -0.6950850 -0.5130482 -0.4837189 -0.4747284 -0.4740856 -0.4651369 -0.3627911 -0.2110010 -0.1123556 0.2867214 0.2982233 0.3246476 0.3253701 0.3346120 0.3477380 0.3525430 0.3741003 0.3836569 0.4002550 0.4146264 0.4337588 0.4591843 0.5187913 0.5396689 0.5536014 0.5570510 0.5837790 0.6280633 0.7266133 0.7335829 0.7569385 0.8239253 0.8630851 0.8686674 0.8847277 0.8879680 0.8890318 0.8921387 0.8960213 0.8977589 0.9087813 0.9102170 0.9149930 0.9213293 0.9229399 0.9320358 0.9375558 0.9873840 0.9938934 1.0244520 1.0282440 1.0523034 1.0635617 1.0649414 1.0855457 1.1504047 1.1618838 1.1815325 1.2683036 1.2760817 1.3010851 1.3108380 1.3639035 1.4161133 1.4593314 1.4819956 1.5053323 1.5441992 1.5933088 1.6781175 1.7300953 1.7477336 1.7830099 1.8284405 1.8848516 1.8969164 1.9585971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2153.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1255.926 Mflops Seclr4(Backtransform (CPU)) : 0.060 371.349 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.14815 0.08333 282 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166363 -3.3156638 -3.3123414 -3.3113737 -3.3015380 -3.3005783 -1.6893928 -1.6746569 -0.7713963 -0.6950837 -0.5131333 -0.4836217 -0.4747327 -0.4741852 -0.4651360 -0.3625693 -0.2112011 -0.1122883 0.2854184 0.2995420 0.3241711 0.3257004 0.3338770 0.3472365 0.3528647 0.3755271 0.3833119 0.3998607 0.4147657 0.4339995 0.4592287 0.5189177 0.5396583 0.5536149 0.5572050 0.5842747 0.6280917 0.7253141 0.7326248 0.7582449 0.8249966 0.8628202 0.8677239 0.8848927 0.8878445 0.8897026 0.8927431 0.8967185 0.8977803 0.9086709 0.9103927 0.9148739 0.9206267 0.9227781 0.9319303 0.9388773 0.9851940 0.9945920 1.0173361 1.0374152 1.0520253 1.0598293 1.0677738 1.0847732 1.1495905 1.1655070 1.1786882 1.2563798 1.2870137 1.2993685 1.3095188 1.3652020 1.4158342 1.4555378 1.4777238 1.5121762 1.5537070 1.5979421 1.6784677 1.7300665 1.7478755 1.7815984 1.8277915 1.8857262 1.8935145 1.9528413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1022.309 Mflops Seclr4(Backtransform (CPU)) : 0.060 372.079 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.14815 0.16667 283 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166363 -3.3156639 -3.3123417 -3.3113741 -3.3015369 -3.3005793 -1.6893911 -1.6746589 -0.7713798 -0.6950840 -0.5133653 -0.4833480 -0.4747570 -0.4744550 -0.4651343 -0.3619628 -0.2117493 -0.1121050 0.2825972 0.3024945 0.3235013 0.3259503 0.3319292 0.3458450 0.3540603 0.3790650 0.3823192 0.3988352 0.4150990 0.4346256 0.4593483 0.5192768 0.5396181 0.5536266 0.5576317 0.5856024 0.6281685 0.7223615 0.7302190 0.7609357 0.8278315 0.8620875 0.8651596 0.8853562 0.8873964 0.8911633 0.8938774 0.8977279 0.8981081 0.9086783 0.9105998 0.9147529 0.9185619 0.9222831 0.9315935 0.9420858 0.9797876 0.9956878 1.0119884 1.0435068 1.0537883 1.0584278 1.0676424 1.0842534 1.1481755 1.1700298 1.1754049 1.2427299 1.2922469 1.2972392 1.3072189 1.3682062 1.4147283 1.4497377 1.4781578 1.5179111 1.5748246 1.6154470 1.6797798 1.7283956 1.7485273 1.7780164 1.8231122 1.8841426 1.8890878 1.9415915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1788.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 970.095 Mflops Seclr4(Backtransform (CPU)) : 0.060 375.667 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.11111 0.14815 0.25000 284 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166356 -3.3156635 -3.3123411 -3.3113741 -3.3015370 -3.3005804 -1.6893885 -1.6746618 -0.7713567 -0.6950815 -0.5136791 -0.4829513 -0.4749576 -0.4746801 -0.4651304 -0.3611313 -0.2125014 -0.1118560 0.2795464 0.3060533 0.3229869 0.3258131 0.3292904 0.3440985 0.3560188 0.3808094 0.3833597 0.3975009 0.4154914 0.4353982 0.4595175 0.5197728 0.5395724 0.5536379 0.5582614 0.5873860 0.6282765 0.7193817 0.7272510 0.7631680 0.8320654 0.8603264 0.8630676 0.8853294 0.8875288 0.8927771 0.8950726 0.8978553 0.8998258 0.9087762 0.9112370 0.9147987 0.9156482 0.9216047 0.9308540 0.9461465 0.9732941 0.9974218 1.0096356 1.0384005 1.0592152 1.0629031 1.0654877 1.0859657 1.1464223 1.1593938 1.1878994 1.2312440 1.2833269 1.2959478 1.3073520 1.3712694 1.4125684 1.4524047 1.4819635 1.5205257 1.5961609 1.6485889 1.6834801 1.7235286 1.7485083 1.7732980 1.8079302 1.8763505 1.8927965 1.9331051 1.9675583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2172.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1043.463 Mflops Seclr4(Backtransform (CPU)) : 0.050 458.674 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.14815 0.33333 285 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166356 -3.3156631 -3.3123419 -3.3113748 -3.3015362 -3.3005815 -1.6893859 -1.6746647 -0.7713326 -0.6950808 -0.5139902 -0.4825192 -0.4753850 -0.4747148 -0.4651273 -0.3602972 -0.2132574 -0.1116092 0.2769489 0.3098300 0.3226978 0.3249679 0.3267125 0.3425036 0.3582782 0.3790294 0.3873964 0.3960997 0.4158310 0.4360833 0.4596816 0.5202749 0.5395155 0.5536440 0.5589373 0.5891320 0.6283847 0.7173044 0.7245501 0.7640786 0.8368006 0.8566094 0.8626513 0.8849238 0.8886698 0.8941968 0.8960142 0.8978499 0.9009669 0.9080850 0.9125908 0.9132877 0.9147094 0.9205718 0.9296906 0.9503224 0.9672474 0.9987545 1.0096128 1.0317479 1.0570334 1.0647710 1.0733395 1.0890075 1.1414100 1.1504082 1.2029812 1.2226563 1.2704900 1.2917355 1.3065756 1.3733065 1.4109376 1.4617120 1.4852352 1.5218513 1.6206700 1.6856949 1.6937642 1.7170375 1.7431650 1.7647006 1.7866084 1.8671293 1.8975392 1.9284864 1.9394200 1.9948086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2134.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 1530.412 Mflops Seclr4(Backtransform (CPU)) : 0.070 328.266 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.14815 0.41667 286 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166349 -3.3156634 -3.3123419 -3.3113752 -3.3015360 -3.3005817 -1.6893840 -1.6746668 -0.7713151 -0.6950801 -0.5142157 -0.4821716 -0.4757449 -0.4747251 -0.4651254 -0.3596841 -0.2138132 -0.1114296 0.2752205 0.3135344 0.3222380 0.3227479 0.3256896 0.3414000 0.3602209 0.3774415 0.3906230 0.3946680 0.4160602 0.4365375 0.4598031 0.5206481 0.5394727 0.5536474 0.5594636 0.5903711 0.6284669 0.7162354 0.7227757 0.7639533 0.8417728 0.8522969 0.8629487 0.8846811 0.8903185 0.8955465 0.8968052 0.8979026 0.9011943 0.9055486 0.9128730 0.9137630 0.9153559 0.9192294 0.9284486 0.9542311 0.9622358 0.9998761 1.0112604 1.0260725 1.0538592 1.0676616 1.0795204 1.0923308 1.1318830 1.1479055 1.2141330 1.2226019 1.2552059 1.2882765 1.3050485 1.3741791 1.4106189 1.4713707 1.4859407 1.5226949 1.6515461 1.6962591 1.7116795 1.7234735 1.7302412 1.7462178 1.7833674 1.8445264 1.9020780 1.9164899 1.9408142 1.9767852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4500.190 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2160.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1099.283 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.981 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.14815 0.50000 287 MATRIX SIZE 1026 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166356 -3.3156636 -3.3123424 -3.3113753 -3.3015365 -3.3005826 -1.6893833 -1.6746677 -0.7713090 -0.6950797 -0.5142979 -0.4820359 -0.4758865 -0.4747276 -0.4651246 -0.3594597 -0.2140173 -0.1113643 0.2746152 0.3158484 0.3202476 0.3226494 0.3254574 0.3410027 0.3610273 0.3767657 0.3927617 0.3931575 0.4161385 0.4366923 0.4598519 0.5207848 0.5394585 0.5536449 0.5596597 0.5908122 0.6284948 0.7159233 0.7221801 0.7637348 0.8453477 0.8489281 0.8631103 0.8844130 0.8910714 0.8961061 0.8972044 0.8975964 0.9012053 0.9039878 0.9130101 0.9137938 0.9167735 0.9178775 0.9278000 0.9575392 0.9584122 1.0004074 1.0124833 1.0234709 1.0526254 1.0689463 1.0817833 1.0940213 1.1271855 1.1473936 1.2134031 1.2378359 1.2392071 1.2869547 1.3043475 1.3743088 1.4106975 1.4761773 1.4848927 1.5230253 1.6837559 1.6918749 1.7004412 1.7102637 1.7377875 1.7487629 1.7933184 1.8212253 1.9040339 1.9131012 1.9485910 1.9644725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2086.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1028.340 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.541 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.18519 0.00000 288 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166102 -3.3154201 -3.3125940 -3.3114097 -3.3015055 -3.3006076 -1.6884598 -1.6746553 -0.7722849 -0.7040756 -0.5130715 -0.4873267 -0.4757040 -0.4739147 -0.4561505 -0.3599527 -0.2071149 -0.1123809 0.2915083 0.2957643 0.3225778 0.3294119 0.3371456 0.3478639 0.3536921 0.3749027 0.3801979 0.4002401 0.4180556 0.4302701 0.4610815 0.5173138 0.5355213 0.5475083 0.5507568 0.5830896 0.6324431 0.7126164 0.7293163 0.7506795 0.8305155 0.8625230 0.8728871 0.8854772 0.8871225 0.8881397 0.8925452 0.8942806 0.8979751 0.9094960 0.9103902 0.9142507 0.9187200 0.9237459 0.9365650 0.9444788 0.9899035 1.0004824 1.0252806 1.0261907 1.0482804 1.0525347 1.0737112 1.0925019 1.1539049 1.1676091 1.1942006 1.2708251 1.2750145 1.2960570 1.3139448 1.3549125 1.4174099 1.4472520 1.4910801 1.5046667 1.5572098 1.6089696 1.6836002 1.7050889 1.7722906 1.8116760 1.8399602 1.8833681 1.9018806 1.9632875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1114.129 Mflops Seclr4(Backtransform (CPU)) : 0.050 447.372 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.18519 0.08333 289 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166099 -3.3154193 -3.3125945 -3.3114101 -3.3015058 -3.3006085 -1.6884594 -1.6746560 -0.7722816 -0.7040757 -0.5131580 -0.4872135 -0.4757054 -0.4740041 -0.4561474 -0.3598014 -0.2072409 -0.1123523 0.2900692 0.2973392 0.3226936 0.3293970 0.3365065 0.3469856 0.3534153 0.3763588 0.3802464 0.3999247 0.4182546 0.4304236 0.4611161 0.5173957 0.5355069 0.5475721 0.5508455 0.5833916 0.6325031 0.7118343 0.7290811 0.7515475 0.8312597 0.8620160 0.8720282 0.8854036 0.8869628 0.8888274 0.8930461 0.8950806 0.8979891 0.9092542 0.9106132 0.9140566 0.9183837 0.9233457 0.9361337 0.9456354 0.9877343 1.0016438 1.0159658 1.0358780 1.0477394 1.0531542 1.0737946 1.0915679 1.1519909 1.1714418 1.1909641 1.2559852 1.2884375 1.2961379 1.3135492 1.3557764 1.4159347 1.4449782 1.4831320 1.5175022 1.5646639 1.6116159 1.6826666 1.7074992 1.7718722 1.8101287 1.8399959 1.8842730 1.8971744 1.9577852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 1209.048 Mflops Seclr4(Backtransform (CPU)) : 0.060 370.620 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.18519 0.16667 290 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166091 -3.3154192 -3.3125946 -3.3114100 -3.3015047 -3.3006089 -1.6884577 -1.6746579 -0.7722692 -0.7040745 -0.5133923 -0.4868995 -0.4757082 -0.4742538 -0.4561391 -0.3593868 -0.2075857 -0.1122740 0.2876383 0.3002676 0.3230360 0.3292739 0.3346469 0.3446186 0.3533859 0.3782319 0.3817711 0.3991280 0.4187633 0.4308180 0.4612120 0.5176404 0.5354739 0.5477295 0.5511206 0.5841947 0.6326636 0.7101436 0.7283207 0.7536069 0.8334965 0.8608448 0.8698348 0.8856488 0.8867917 0.8901995 0.8938302 0.8971248 0.8981164 0.9089051 0.9111082 0.9141233 0.9170813 0.9224684 0.9351236 0.9485285 0.9829312 1.0033181 1.0095754 1.0398584 1.0490990 1.0565700 1.0737945 1.0900798 1.1486025 1.1755827 1.1866452 1.2413322 1.2892756 1.3011692 1.3158523 1.3574741 1.4124715 1.4424313 1.4798114 1.5286670 1.5877086 1.6211701 1.6818769 1.7121816 1.7709547 1.8057499 1.8376982 1.8826942 1.8889985 1.9463132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2197.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1034.292 Mflops Seclr4(Backtransform (CPU)) : 0.060 375.667 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.18519 0.25000 291 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166096 -3.3154193 -3.3125940 -3.3114096 -3.3015047 -3.3006104 -1.6884554 -1.6746605 -0.7722520 -0.7040750 -0.5137076 -0.4864596 -0.4757111 -0.4746126 -0.4561281 -0.3588197 -0.2080588 -0.1121675 0.2852553 0.3037250 0.3235730 0.3286911 0.3318047 0.3421346 0.3537605 0.3781411 0.3855297 0.3981937 0.4193892 0.4312862 0.4613469 0.5179761 0.5354254 0.5478965 0.5515796 0.5852075 0.6328825 0.7085944 0.7272176 0.7557458 0.8367861 0.8591535 0.8669957 0.8855106 0.8867426 0.8917746 0.8947736 0.8982058 0.8990820 0.9084962 0.9117954 0.9141569 0.9154863 0.9213769 0.9334930 0.9522370 0.9773092 1.0004407 1.0104129 1.0367060 1.0514176 1.0628470 1.0741163 1.0905625 1.1444575 1.1655562 1.1959215 1.2296506 1.2823729 1.3001830 1.3222748 1.3586645 1.4095650 1.4455792 1.4806808 1.5337164 1.6158911 1.6433662 1.6833466 1.7158656 1.7688901 1.7991949 1.8254218 1.8705762 1.8931928 1.9353060 1.9795451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1788.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1057.622 Mflops Seclr4(Backtransform (CPU)) : 0.070 325.702 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.11111 0.18519 0.33333 292 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166090 -3.3154190 -3.3125943 -3.3114100 -3.3015043 -3.3006110 -1.6884530 -1.6746633 -0.7722341 -0.7040760 -0.5140176 -0.4860031 -0.4757092 -0.4749977 -0.4561170 -0.3582513 -0.2085342 -0.1120616 0.2832729 0.3076490 0.3242092 0.3261405 0.3297018 0.3404933 0.3541601 0.3777483 0.3888221 0.3975484 0.4199595 0.4316735 0.4614866 0.5183212 0.5353649 0.5480119 0.5521313 0.5861193 0.6331090 0.7077283 0.7262874 0.7570651 0.8405549 0.8568691 0.8644947 0.8851896 0.8872370 0.8931640 0.8957257 0.8982379 0.9002983 0.9068971 0.9125097 0.9138151 0.9156620 0.9203925 0.9313432 0.9561411 0.9721136 0.9971295 1.0137519 1.0324366 1.0531960 1.0644696 1.0782809 1.0940312 1.1372739 1.1547137 1.2074805 1.2230127 1.2720002 1.2970147 1.3253453 1.3595336 1.4081819 1.4542437 1.4813847 1.5366761 1.6409668 1.6765446 1.6899383 1.7183825 1.7618438 1.7898941 1.8028675 1.8625409 1.8990609 1.9261471 1.9488606 1.9926335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1179.120 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.480 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.18519 0.41667 293 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166091 -3.3154197 -3.3125938 -3.3114105 -3.3015042 -3.3006120 -1.6884511 -1.6746653 -0.7722207 -0.7040770 -0.5142410 -0.4856553 -0.4756960 -0.4753078 -0.4561089 -0.3578341 -0.2088836 -0.1119842 0.2819577 0.3119993 0.3215688 0.3249148 0.3289056 0.3396647 0.3544202 0.3774785 0.3906494 0.3974683 0.4203483 0.4319081 0.4615872 0.5185769 0.5353263 0.5480731 0.5525827 0.5867107 0.6332681 0.7074161 0.7258594 0.7574213 0.8445301 0.8540770 0.8631250 0.8849658 0.8877518 0.8943866 0.8963994 0.8981650 0.9004173 0.9045404 0.9126987 0.9142168 0.9173405 0.9196732 0.9290477 0.9597559 0.9677041 0.9953279 1.0172592 1.0285770 1.0543297 1.0638018 1.0832541 1.1000540 1.1256854 1.1495316 1.2098753 1.2301680 1.2591076 1.2943367 1.3256336 1.3602879 1.4077374 1.4646258 1.4792985 1.5388330 1.6672211 1.6889028 1.7163244 1.7264063 1.7416146 1.7714368 1.7926601 1.8505654 1.9043560 1.9124798 1.9421751 1.9746547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2153.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1073.769 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.985 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.18519 0.50000 294 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166088 -3.3154190 -3.3125937 -3.3114105 -3.3015039 -3.3006117 -1.6884505 -1.6746660 -0.7722160 -0.7040752 -0.5143221 -0.4855244 -0.4756792 -0.4754371 -0.4561052 -0.3576812 -0.2090117 -0.1119556 0.2814965 0.3162529 0.3171897 0.3251943 0.3286119 0.3394189 0.3545088 0.3773904 0.3911438 0.3975773 0.4204868 0.4319830 0.4616282 0.5186733 0.5353108 0.5480930 0.5527617 0.5869102 0.6333262 0.7073615 0.7257796 0.7574096 0.8470800 0.8520204 0.8627607 0.8848232 0.8879804 0.8952106 0.8968261 0.8980344 0.9004053 0.9035470 0.9127450 0.9143375 0.9188479 0.9190041 0.9278564 0.9622615 0.9648941 0.9948794 1.0192199 1.0267188 1.0545257 1.0636910 1.0852507 1.1055044 1.1175246 1.1482264 1.2087779 1.2440022 1.2452296 1.2932904 1.3254793 1.3605594 1.4076602 1.4735139 1.4735445 1.5397117 1.6798043 1.7090015 1.7094951 1.7215770 1.7491748 1.7592193 1.7879204 1.8415623 1.9064471 1.9070080 1.9467524 1.9635358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1038.886 Mflops Seclr4(Backtransform (CPU)) : 0.050 444.744 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.22222 0.00000 295 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165487 -3.3151559 -3.3128664 -3.3114814 -3.3014665 -3.3006433 -1.6873813 -1.6746973 -0.7732155 -0.7136112 -0.5120987 -0.4905808 -0.4766814 -0.4739607 -0.4473860 -0.3582502 -0.2020659 -0.1126436 0.2932208 0.2946977 0.3219304 0.3339924 0.3403719 0.3484977 0.3539651 0.3715466 0.3804999 0.4014321 0.4206308 0.4282936 0.4630470 0.5145405 0.5306196 0.5417112 0.5453098 0.5814582 0.6375265 0.7000196 0.7242121 0.7443411 0.8351196 0.8643894 0.8756340 0.8844123 0.8861524 0.8890121 0.8916812 0.8934709 0.8986268 0.9097274 0.9108487 0.9135621 0.9170776 0.9244324 0.9413156 0.9508313 0.9882798 1.0044039 1.0235888 1.0238170 1.0342203 1.0564256 1.0863039 1.1024922 1.1601745 1.1691112 1.2121282 1.2703858 1.2757334 1.2887820 1.3169893 1.3498077 1.4181187 1.4365555 1.4998246 1.5047416 1.5726354 1.6254031 1.6785480 1.6927572 1.7941685 1.8443194 1.8545944 1.8845696 1.9059184 1.9696190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1092.471 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.892 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.22222 0.08333 296 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165486 -3.3151559 -3.3128667 -3.3114812 -3.3014673 -3.3006442 -1.6873809 -1.6746980 -0.7732137 -0.7136105 -0.5121825 -0.4904586 -0.4766810 -0.4740334 -0.4473869 -0.3581611 -0.2021211 -0.1126492 0.2923279 0.2958397 0.3222285 0.3338891 0.3398554 0.3470848 0.3533427 0.3730086 0.3810021 0.4011717 0.4209610 0.4282985 0.4630915 0.5146011 0.5306084 0.5418082 0.5453330 0.5815511 0.6376327 0.6997134 0.7245504 0.7448422 0.8355703 0.8639755 0.8749266 0.8845942 0.8858186 0.8891780 0.8919083 0.8946519 0.8987087 0.9093838 0.9109883 0.9133164 0.9169665 0.9241930 0.9406068 0.9518749 0.9866191 1.0059351 1.0149478 1.0284350 1.0386383 1.0567132 1.0855820 1.1021969 1.1556555 1.1744124 1.2082595 1.2551331 1.2838540 1.2962830 1.3172256 1.3501479 1.4159273 1.4360700 1.4885550 1.5223857 1.5771985 1.6271938 1.6765683 1.6975165 1.7936876 1.8414677 1.8550213 1.8857644 1.9007909 1.9649059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2266.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1069.324 Mflops Seclr4(Backtransform (CPU)) : 0.060 368.437 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.22222 0.16667 297 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165478 -3.3151563 -3.3128667 -3.3114812 -3.3014662 -3.3006450 -1.6873794 -1.6746997 -0.7732054 -0.7136115 -0.5124083 -0.4901235 -0.4766800 -0.4742369 -0.4473900 -0.3579175 -0.2022722 -0.1126645 0.2910077 0.2979708 0.3230806 0.3334094 0.3380383 0.3437620 0.3528026 0.3750885 0.3829879 0.4006064 0.4218292 0.4282614 0.4632113 0.5147809 0.5305720 0.5420708 0.5454269 0.5817697 0.6379200 0.6991650 0.7252673 0.7462322 0.8368029 0.8625840 0.8729889 0.8849465 0.8855952 0.8899172 0.8924737 0.8968492 0.8988431 0.9086666 0.9114752 0.9134203 0.9164688 0.9230850 0.9389175 0.9545635 0.9829872 1.0045713 1.0114220 1.0286075 1.0461404 1.0586984 1.0847169 1.1010157 1.1495523 1.1794447 1.2014204 1.2394966 1.2844583 1.3056510 1.3223160 1.3509295 1.4118859 1.4361677 1.4827872 1.5393387 1.5947642 1.6327749 1.6751340 1.7068873 1.7923093 1.8336289 1.8541766 1.8862510 1.8900876 1.9537075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2296.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1208.613 Mflops Seclr4(Backtransform (CPU)) : 0.050 444.623 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.11111 0.22222 0.25000 298 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165476 -3.3151560 -3.3128665 -3.3114805 -3.3014661 -3.3006460 -1.6873772 -1.6747021 -0.7731939 -0.7136135 -0.5127095 -0.4896624 -0.4766760 -0.4745290 -0.4473938 -0.3575845 -0.2024795 -0.1126853 0.2896818 0.3008411 0.3243393 0.3312608 0.3352159 0.3415371 0.3523923 0.3760861 0.3859024 0.4002870 0.4229737 0.4280754 0.4633855 0.5150399 0.5305213 0.5423893 0.5456327 0.5819707 0.6383111 0.6989335 0.7260044 0.7480574 0.8383720 0.8607696 0.8705497 0.8852192 0.8854766 0.8910443 0.8935749 0.8986087 0.8991946 0.9076273 0.9120416 0.9142120 0.9155192 0.9217578 0.9366164 0.9578597 0.9789041 0.9983776 1.0153125 1.0279870 1.0487710 1.0648427 1.0853656 1.0991174 1.1437593 1.1720907 1.2036266 1.2284035 1.2811011 1.3054784 1.3328677 1.3510106 1.4098718 1.4394064 1.4809916 1.5477467 1.6262439 1.6428812 1.6775597 1.7170642 1.7896688 1.8212841 1.8443052 1.8726475 1.8960228 1.9402482 1.9823699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1834.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1040.476 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.749 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.22222 0.33333 299 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165481 -3.3151564 -3.3128663 -3.3114811 -3.3014658 -3.3006468 -1.6873749 -1.6747046 -0.7731819 -0.7136170 -0.5130030 -0.4891953 -0.4766686 -0.4748398 -0.4473977 -0.3572515 -0.2026879 -0.1127065 0.2885200 0.3045018 0.3250395 0.3268579 0.3338105 0.3406795 0.3517740 0.3766721 0.3878652 0.4007735 0.4241368 0.4276699 0.4635569 0.5153033 0.5304642 0.5426341 0.5459391 0.5820555 0.6386990 0.6991582 0.7267390 0.7496099 0.8398908 0.8590937 0.8681040 0.8849046 0.8854039 0.8922477 0.8946212 0.8987671 0.8997040 0.9058177 0.9118273 0.9146714 0.9166538 0.9205346 0.9337116 0.9608795 0.9751416 0.9936333 1.0191644 1.0273856 1.0489613 1.0719713 1.0867369 1.0984636 1.1366019 1.1598561 1.2058913 1.2279351 1.2738669 1.3034754 1.3404407 1.3497131 1.4098421 1.4469101 1.4795609 1.5519489 1.6510023 1.6679226 1.6866125 1.7264750 1.7817540 1.8051639 1.8219554 1.8682424 1.9030001 1.9258310 1.9539783 1.9866912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1046.639 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.239 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.22222 0.41667 300 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165487 -3.3151567 -3.3128659 -3.3114812 -3.3014653 -3.3006480 -1.6873733 -1.6747064 -0.7731729 -0.7136196 -0.5132132 -0.4888481 -0.4766586 -0.4750822 -0.4474001 -0.3570075 -0.2028410 -0.1127219 0.2877182 0.3089446 0.3198046 0.3275532 0.3328826 0.3404122 0.3511283 0.3771613 0.3884604 0.4017745 0.4251586 0.4270767 0.4636877 0.5155023 0.5304218 0.5427723 0.5462302 0.5820430 0.6389785 0.6995588 0.7274533 0.7504562 0.8411047 0.8579566 0.8663096 0.8847161 0.8852684 0.8934255 0.8954703 0.8986889 0.8996789 0.9039216 0.9117546 0.9148181 0.9190724 0.9200646 0.9304859 0.9629994 0.9724444 0.9910979 1.0215692 1.0275958 1.0492011 1.0773437 1.0860482 1.1025925 1.1261091 1.1524782 1.2027193 1.2382275 1.2636672 1.3018075 1.3445262 1.3480392 1.4100662 1.4565451 1.4762677 1.5546296 1.6600969 1.6991028 1.7118427 1.7348432 1.7596679 1.7849195 1.8062217 1.8660978 1.9057805 1.9119880 1.9430239 1.9729052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1215.968 Mflops Seclr4(Backtransform (CPU)) : 0.070 324.423 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.22222 0.50000 301 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165485 -3.3151570 -3.3128661 -3.3114816 -3.3014647 -3.3006480 -1.6873726 -1.6747070 -0.7731696 -0.7136212 -0.5132889 -0.4887197 -0.4766534 -0.4751745 -0.4474011 -0.3569182 -0.2028971 -0.1127274 0.2874321 0.3137664 0.3144537 0.3281924 0.3324226 0.3403668 0.3508480 0.3773722 0.3885043 0.4022736 0.4257534 0.4266132 0.4637363 0.5155755 0.5304061 0.5428110 0.5463525 0.5820236 0.6390786 0.6997419 0.7277874 0.7506758 0.8416153 0.8575758 0.8656280 0.8846025 0.8853132 0.8940241 0.8960809 0.8985374 0.8996817 0.9031889 0.9115896 0.9151724 0.9193194 0.9211987 0.9288277 0.9637655 0.9715466 0.9903490 1.0221801 1.0279613 1.0494167 1.0798122 1.0847104 1.1084972 1.1176756 1.1504865 1.2010855 1.2489752 1.2535261 1.3011463 1.3461438 1.3470051 1.4101516 1.4626165 1.4727833 1.5556660 1.6627415 1.7237575 1.7310662 1.7336023 1.7446345 1.7653008 1.8019898 1.8646359 1.9001115 1.9124867 1.9424636 1.9662690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2289.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1098.988 Mflops Seclr4(Backtransform (CPU)) : 0.050 438.643 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.25926 0.00000 302 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164524 -3.3148774 -3.3131547 -3.3115864 -3.3014223 -3.3006855 -1.6861916 -1.6748036 -0.7740876 -0.7232156 -0.5103429 -0.4931054 -0.4777810 -0.4743420 -0.4389335 -0.3580205 -0.1958328 -0.1133173 0.2903918 0.2938750 0.3247419 0.3386508 0.3443919 0.3498520 0.3537732 0.3678433 0.3811872 0.4040341 0.4194894 0.4306399 0.4648740 0.5103678 0.5251586 0.5370747 0.5402703 0.5785142 0.6429697 0.6899525 0.7189383 0.7376181 0.8382457 0.8681920 0.8768573 0.8832431 0.8838108 0.8890529 0.8914390 0.8939910 0.8997319 0.9090705 0.9112688 0.9123089 0.9169510 0.9255837 0.9457815 0.9557741 0.9838673 1.0032193 1.0124452 1.0223416 1.0361466 1.0599999 1.0987104 1.1132147 1.1657754 1.1712256 1.2359151 1.2635050 1.2787081 1.2830002 1.3201794 1.3484854 1.4178278 1.4270135 1.5062345 1.5102951 1.5890164 1.6319164 1.6610724 1.7048612 1.8095509 1.8776006 1.8776560 1.8886962 1.9012318 1.9702579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2198.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1337.688 Mflops Seclr4(Backtransform (CPU)) : 0.060 366.260 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.25926 0.08333 303 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164524 -3.3148775 -3.3131548 -3.3115867 -3.3014221 -3.3006856 -1.6861911 -1.6748042 -0.7740857 -0.7232161 -0.5104211 -0.4929794 -0.4777809 -0.4743954 -0.4389444 -0.3579821 -0.1958277 -0.1133479 0.2902279 0.2943851 0.3250330 0.3383647 0.3440651 0.3476999 0.3534427 0.3697324 0.3815594 0.4037819 0.4197834 0.4306921 0.4649244 0.5104366 0.5251408 0.5371833 0.5402487 0.5784140 0.6431282 0.6900282 0.7195727 0.7379460 0.8383779 0.8676364 0.8763053 0.8831848 0.8840057 0.8893804 0.8908357 0.8952002 0.8996849 0.9087131 0.9112756 0.9124303 0.9167476 0.9251403 0.9447495 0.9569020 0.9829547 1.0030659 1.0107867 1.0224711 1.0399101 1.0603737 1.0958595 1.1149084 1.1586860 1.1780608 1.2287234 1.2553219 1.2749302 1.2992507 1.3203762 1.3486522 1.4156809 1.4281455 1.4960811 1.5268806 1.5914855 1.6324341 1.6629621 1.7073977 1.8087890 1.8705244 1.8809365 1.8896083 1.8979810 1.9656116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1074.428 Mflops Seclr4(Backtransform (CPU)) : 0.070 318.845 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.25926 0.16667 304 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164526 -3.3148779 -3.3131548 -3.3115871 -3.3014223 -3.3006866 -1.6861898 -1.6748057 -0.7740821 -0.7232199 -0.5106299 -0.4926380 -0.4777807 -0.4745444 -0.4389744 -0.3578763 -0.1958136 -0.1134324 0.2898288 0.2958408 0.3258489 0.3368675 0.3423418 0.3443270 0.3532769 0.3726474 0.3828757 0.4033406 0.4204481 0.4308404 0.4650694 0.5106225 0.5251031 0.5374584 0.5402019 0.5780987 0.6435593 0.6903784 0.7211853 0.7389215 0.8386070 0.8661558 0.8749242 0.8830196 0.8843066 0.8902471 0.8904427 0.8970358 0.8998329 0.9078804 0.9116722 0.9125042 0.9161250 0.9237367 0.9424939 0.9592952 0.9807688 0.9998903 1.0106056 1.0237147 1.0465003 1.0615902 1.0915968 1.1165604 1.1504757 1.1834132 1.2156406 1.2408253 1.2798329 1.3105373 1.3239140 1.3510492 1.4131711 1.4298999 1.4894698 1.5468680 1.6020288 1.6342366 1.6688116 1.7146240 1.8064198 1.8581408 1.8786574 1.8881330 1.8954870 1.9549785 1.9960906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1028.223 Mflops Seclr4(Backtransform (CPU)) : 0.050 449.733 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.25926 0.25000 305 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164525 -3.3148774 -3.3131547 -3.3115865 -3.3014224 -3.3006874 -1.6861877 -1.6748079 -0.7740760 -0.7232239 -0.5109058 -0.4921731 -0.4777786 -0.4747585 -0.4390137 -0.3577319 -0.1957942 -0.1135482 0.2893325 0.2981539 0.3268276 0.3326292 0.3400061 0.3434827 0.3529394 0.3744976 0.3846826 0.4034540 0.4210119 0.4310738 0.4652717 0.5108877 0.5250471 0.5378309 0.5401903 0.5775952 0.6441420 0.6911341 0.7232221 0.7404069 0.8386427 0.8643757 0.8729737 0.8827471 0.8847373 0.8908522 0.8916099 0.8985197 0.9001634 0.9066968 0.9116029 0.9138343 0.9154711 0.9226329 0.9396070 0.9615478 0.9785319 0.9951203 1.0127488 1.0263123 1.0501111 1.0651347 1.0903018 1.1153644 1.1439269 1.1779136 1.2068679 1.2336220 1.2813737 1.3114059 1.3295880 1.3574140 1.4135427 1.4330454 1.4854572 1.5595442 1.6269278 1.6374542 1.6791879 1.7247912 1.8021228 1.8392431 1.8635860 1.8845218 1.9028312 1.9413152 1.9737054 1.9979742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2205.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1023.638 Mflops Seclr4(Backtransform (CPU)) : 0.060 375.519 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.25926 0.33333 306 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164530 -3.3148774 -3.3131553 -3.3115863 -3.3014217 -3.3006877 -1.6861857 -1.6748101 -0.7740696 -0.7232298 -0.5111720 -0.4917091 -0.4777746 -0.4749851 -0.4390528 -0.3575879 -0.1957745 -0.1136644 0.2888558 0.3012217 0.3247216 0.3303349 0.3386852 0.3431658 0.3522501 0.3757036 0.3856364 0.4046027 0.4211201 0.4313719 0.4654816 0.5111600 0.5249920 0.5381525 0.5402557 0.5770111 0.6447167 0.6921599 0.7251911 0.7420026 0.8382630 0.8628788 0.8708809 0.8821628 0.8849715 0.8917151 0.8931774 0.8992401 0.9001268 0.9050345 0.9111451 0.9150414 0.9160276 0.9218617 0.9364486 0.9624707 0.9770322 0.9916466 1.0146976 1.0298444 1.0496169 1.0710274 1.0925777 1.1112404 1.1385679 1.1651767 1.2002866 1.2373846 1.2778620 1.3104016 1.3324656 1.3627728 1.4159596 1.4393912 1.4818349 1.5651889 1.6416098 1.6628501 1.6947801 1.7356946 1.7931327 1.8138720 1.8439893 1.8842690 1.9095145 1.9259450 1.9523073 1.9844200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1092.471 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.25926 0.41667 307 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164533 -3.3148784 -3.3131545 -3.3115865 -3.3014218 -3.3006888 -1.6861842 -1.6748117 -0.7740646 -0.7232334 -0.5113611 -0.4913686 -0.4777695 -0.4751602 -0.4390809 -0.3574825 -0.1957602 -0.1137500 0.2885105 0.3046799 0.3195880 0.3316429 0.3374630 0.3430872 0.3515123 0.3766536 0.3855565 0.4061819 0.4208176 0.4316458 0.4656370 0.5113648 0.5249494 0.5383373 0.5403688 0.5765243 0.6451304 0.6930310 0.7266963 0.7431819 0.8378500 0.8621991 0.8691727 0.8815217 0.8849497 0.8924474 0.8944214 0.8992949 0.8993456 0.9036591 0.9108697 0.9150776 0.9176619 0.9224337 0.9330130 0.9620666 0.9763865 0.9901285 1.0158938 1.0337407 1.0478057 1.0766752 1.0967283 1.1059827 1.1326244 1.1560203 1.1948893 1.2462733 1.2709074 1.3095986 1.3339015 1.3648958 1.4178605 1.4479127 1.4774308 1.5680114 1.6452415 1.7019271 1.7159485 1.7448034 1.7733190 1.7843387 1.8318042 1.8832271 1.9052330 1.9202184 1.9404655 1.9762276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1109.812 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.25926 0.50000 308 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164535 -3.3148788 -3.3131543 -3.3115866 -3.3014212 -3.3006894 -1.6861836 -1.6748122 -0.7740626 -0.7232351 -0.5114290 -0.4912435 -0.4777673 -0.4752262 -0.4390911 -0.3574441 -0.1957548 -0.1137815 0.2883844 0.3067441 0.3168365 0.3325094 0.3367653 0.3430872 0.3511911 0.3770658 0.3853448 0.4069308 0.4206006 0.4317617 0.4656962 0.5114400 0.5249334 0.5383951 0.5404268 0.5763388 0.6452780 0.6933749 0.7272783 0.7436086 0.8376692 0.8619767 0.8686302 0.8812121 0.8850490 0.8926337 0.8952594 0.8986857 0.8994352 0.9030248 0.9107791 0.9153002 0.9180098 0.9236025 0.9312105 0.9617335 0.9762472 0.9898372 1.0162875 1.0356539 1.0467382 1.0793003 1.0996038 1.1028798 1.1290356 1.1533467 1.1929103 1.2524983 1.2655381 1.3092814 1.3343695 1.3653232 1.4184787 1.4526881 1.4745585 1.5690062 1.6466713 1.7300279 1.7346605 1.7504935 1.7506507 1.7611454 1.8287247 1.8818806 1.8998290 1.9216412 1.9371489 1.9738425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5689.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2133.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1092.472 Mflops Seclr4(Backtransform (CPU)) : 0.050 441.988 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.29630 0.00000 309 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3163243 -3.3145886 -3.3134542 -3.3117241 -3.3013732 -3.3007319 -1.6849272 -1.6749956 -0.7747690 -0.7325062 -0.5080051 -0.4947114 -0.4790660 -0.4751600 -0.4307869 -0.3593904 -0.1885027 -0.1146120 0.2870826 0.2893306 0.3304281 0.3424952 0.3493206 0.3519045 0.3542799 0.3651519 0.3816785 0.4076880 0.4163229 0.4354351 0.4662452 0.5050775 0.5194223 0.5334755 0.5355922 0.5740548 0.6485574 0.6828876 0.7140632 0.7307057 0.8406851 0.8726429 0.8764013 0.8810938 0.8818729 0.8876930 0.8937808 0.8942559 0.9001866 0.9080273 0.9114813 0.9116128 0.9171234 0.9261224 0.9497152 0.9590400 0.9793778 0.9932608 1.0060374 1.0199147 1.0448420 1.0629354 1.1097810 1.1226896 1.1593759 1.1867465 1.2502971 1.2638166 1.2805856 1.2841686 1.3232797 1.3504011 1.4172219 1.4179902 1.5081727 1.5239870 1.6044917 1.6121819 1.6692838 1.7186013 1.8193747 1.8816035 1.8906672 1.9071169 1.9114629 1.9587097 1.9999912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5740.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2152.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1051.770 Mflops Seclr4(Backtransform (CPU)) : 0.050 444.623 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.29630 0.08333 310 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163242 -3.3145884 -3.3134544 -3.3117250 -3.3013731 -3.3007323 -1.6849267 -1.6749962 -0.7747684 -0.7325088 -0.5080758 -0.4945869 -0.4790673 -0.4751928 -0.4308110 -0.3593891 -0.1884517 -0.1146556 0.2863725 0.2902778 0.3307218 0.3417250 0.3485927 0.3502315 0.3545461 0.3672384 0.3817788 0.4072205 0.4166916 0.4356043 0.4662769 0.5051605 0.5194047 0.5335625 0.5355484 0.5738193 0.6487631 0.6831796 0.7147332 0.7310024 0.8405787 0.8717179 0.8763052 0.8806724 0.8821587 0.8880518 0.8923082 0.8958692 0.9001981 0.9078014 0.9113911 0.9115818 0.9168295 0.9258104 0.9480908 0.9602867 0.9788431 0.9945670 1.0033391 1.0223370 1.0458131 1.0635885 1.1052686 1.1258752 1.1559026 1.1891212 1.2380497 1.2620222 1.2733062 1.3028031 1.3230269 1.3508303 1.4145469 1.4215051 1.5046402 1.5331091 1.6057500 1.6134954 1.6711393 1.7205191 1.8180077 1.8769552 1.8930871 1.9033457 1.9130809 1.9529322 1.9982737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5775.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1042.114 Mflops Seclr4(Backtransform (CPU)) : 0.050 446.384 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.29630 0.16667 311 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163244 -3.3145879 -3.3134548 -3.3117250 -3.3013733 -3.3007330 -1.6849256 -1.6749975 -0.7747682 -0.7325136 -0.5082627 -0.4942505 -0.4790703 -0.4752846 -0.4308762 -0.3593853 -0.1883117 -0.1147760 0.2853737 0.2919604 0.3315393 0.3388198 0.3466218 0.3486761 0.3549898 0.3706801 0.3822173 0.4063940 0.4173357 0.4360939 0.4663802 0.5053832 0.5193674 0.5337991 0.5354405 0.5731498 0.6493259 0.6840571 0.7165545 0.7318889 0.8402058 0.8696867 0.8757512 0.8802590 0.8826777 0.8889296 0.8913521 0.8975069 0.9006339 0.9070996 0.9111356 0.9120611 0.9163224 0.9249443 0.9449732 0.9620740 0.9783806 0.9948590 1.0014990 1.0261569 1.0483764 1.0652104 1.0984257 1.1298325 1.1488966 1.1909028 1.2202409 1.2477636 1.2834411 1.3150995 1.3228026 1.3563498 1.4148005 1.4241932 1.4997947 1.5511639 1.6116226 1.6170114 1.6771090 1.7261947 1.8139910 1.8651796 1.8931905 1.8984902 1.9146008 1.9418728 1.9877266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1092.471 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.193 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.29630 0.25000 312 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163249 -3.3145886 -3.3134548 -3.3117250 -3.3013735 -3.3007333 -1.6849238 -1.6749994 -0.7747665 -0.7325217 -0.5085062 -0.4937969 -0.4790741 -0.4754176 -0.4309657 -0.3593803 -0.1881196 -0.1149417 0.2846299 0.2937318 0.3322186 0.3348574 0.3451926 0.3478520 0.3550848 0.3732069 0.3829127 0.4062426 0.4175338 0.4367978 0.4665312 0.5057019 0.5193145 0.5341421 0.5353067 0.5722010 0.6500805 0.6853671 0.7190203 0.7332067 0.8393751 0.8676602 0.8744094 0.8797485 0.8832351 0.8905392 0.8911580 0.8983611 0.9008333 0.9060370 0.9107739 0.9130976 0.9155747 0.9240539 0.9418512 0.9621581 0.9789750 0.9917614 1.0045440 1.0293649 1.0507234 1.0673897 1.0944259 1.1304862 1.1428372 1.1834658 1.2057744 1.2432007 1.2887486 1.3174357 1.3225098 1.3682817 1.4184377 1.4269841 1.4948640 1.5669821 1.6216429 1.6284846 1.6877810 1.7344459 1.8074301 1.8464601 1.8777215 1.9025912 1.9146929 1.9340433 1.9683857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 1394.238 Mflops Seclr4(Backtransform (CPU)) : 0.070 323.785 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.29630 0.33333 313 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163249 -3.3145884 -3.3134551 -3.3117251 -3.3013726 -3.3007338 -1.6849220 -1.6750013 -0.7747654 -0.7325279 -0.5087379 -0.4933482 -0.4790765 -0.4755589 -0.4310530 -0.3593759 -0.1879258 -0.1151087 0.2841898 0.2953408 0.3290989 0.3352332 0.3438952 0.3474553 0.3547497 0.3748934 0.3831103 0.4074065 0.4168977 0.4375466 0.4666929 0.5060218 0.5192610 0.5344778 0.5352137 0.5712056 0.6508220 0.6867723 0.7215043 0.7347001 0.8382264 0.8661377 0.8728226 0.8789501 0.8836698 0.8914599 0.8925317 0.8991675 0.9006561 0.9047119 0.9103328 0.9146200 0.9151289 0.9239456 0.9389239 0.9604715 0.9795830 0.9904274 1.0078716 1.0327041 1.0509341 1.0699771 1.0947148 1.1258956 1.1405325 1.1696481 1.1959745 1.2467292 1.2883011 1.3173558 1.3225541 1.3776580 1.4235653 1.4328781 1.4891851 1.5747912 1.6268978 1.6583039 1.7034949 1.7436662 1.7965673 1.8200573 1.8622607 1.8970263 1.9183386 1.9305317 1.9508464 1.9900876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1046.639 Mflops Seclr4(Backtransform (CPU)) : 0.050 460.259 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.29630 0.41667 314 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163253 -3.3145888 -3.3134551 -3.3117244 -3.3013726 -3.3007351 -1.6849207 -1.6750027 -0.7747641 -0.7325330 -0.5089008 -0.4930218 -0.4790772 -0.4756686 -0.4311162 -0.3593729 -0.1877833 -0.1152321 0.2839873 0.2965184 0.3260198 0.3370127 0.3424145 0.3473505 0.3542780 0.3761985 0.3825541 0.4095875 0.4154328 0.4381231 0.4668203 0.5062572 0.5192219 0.5346655 0.5352143 0.5704441 0.6513597 0.6878529 0.7233480 0.7359064 0.8371981 0.8653390 0.8715350 0.8781477 0.8838055 0.8918081 0.8942442 0.8992059 0.9001742 0.9036066 0.9099169 0.9149458 0.9158301 0.9249605 0.9361451 0.9584928 0.9792069 0.9912014 1.0102109 1.0362605 1.0491558 1.0724711 1.0978817 1.1192520 1.1393570 1.1590088 1.1897248 1.2525471 1.2845543 1.3172228 1.3231619 1.3815334 1.4272731 1.4416557 1.4829142 1.5778736 1.6311725 1.6935813 1.7235312 1.7521258 1.7773663 1.7891523 1.8550980 1.8837854 1.9217980 1.9301809 1.9409645 1.9834200 1.9969633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1082.029 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.303 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.29630 0.50000 315 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3163254 -3.3145886 -3.3134550 -3.3117246 -3.3013724 -3.3007356 -1.6849202 -1.6750032 -0.7747631 -0.7325350 -0.5089591 -0.4929025 -0.4790772 -0.4757098 -0.4311392 -0.3593719 -0.1877310 -0.1152775 0.2839336 0.2969625 0.3248823 0.3381222 0.3414422 0.3473450 0.3540617 0.3768124 0.3821049 0.4112324 0.4141140 0.4383392 0.4668683 0.5063469 0.5192074 0.5347054 0.5352484 0.5701615 0.6515516 0.6882556 0.7240294 0.7363742 0.8367829 0.8651218 0.8710150 0.8777875 0.8839719 0.8918614 0.8952544 0.8988906 0.8998239 0.9031747 0.9097519 0.9150323 0.9161313 0.9259444 0.9345269 0.9576457 0.9789633 0.9918090 1.0110198 1.0382501 1.0477277 1.0735433 1.1003883 1.1154757 1.1385022 1.1555292 1.1875931 1.2555038 1.2822593 1.3171817 1.3234886 1.3823711 1.4285602 1.4465017 1.4794421 1.5787730 1.6328427 1.7154693 1.7422497 1.7540911 1.7610956 1.7674615 1.8552977 1.8758287 1.9210200 1.9343566 1.9357746 1.9852747 1.9888768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4891.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2233.139 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 1397.611 Mflops Seclr4(Backtransform (CPU)) : 0.050 442.865 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.33333 0.00000 316 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3161639 -3.3142917 -3.3137612 -3.3118933 -3.3013205 -3.3007829 -1.6836263 -1.6752936 -0.7751110 -0.7411858 -0.5052693 -0.4953455 -0.4805675 -0.4764733 -0.4228765 -0.3623066 -0.1802712 -0.1167521 0.2832722 0.2833057 0.3364991 0.3444141 0.3538737 0.3545200 0.3574193 0.3643313 0.3825371 0.4118645 0.4128477 0.4406080 0.4668641 0.4991285 0.5138503 0.5290990 0.5327727 0.5682163 0.6541479 0.6786943 0.7099720 0.7239003 0.8428895 0.8749554 0.8763098 0.8772787 0.8799958 0.8879761 0.8945806 0.8963016 0.9009580 0.9071533 0.9105207 0.9115444 0.9173188 0.9268128 0.9522915 0.9591459 0.9765299 0.9826171 1.0030762 1.0151783 1.0554318 1.0665808 1.1181669 1.1282612 1.1533062 1.2052100 1.2354562 1.2797156 1.2837456 1.3007322 1.3259214 1.3550037 1.4090392 1.4177443 1.5071264 1.5413532 1.5912204 1.6171496 1.6808401 1.7328955 1.8201814 1.8534774 1.8930947 1.9273296 1.9295772 1.9581794 1.9929231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2289.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1107.851 Mflops Seclr4(Backtransform (CPU)) : 0.050 443.743 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.33333 0.08333 317 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161651 -3.3142914 -3.3137612 -3.3118931 -3.3013198 -3.3007835 -1.6836259 -1.6752940 -0.7751113 -0.7411888 -0.5053312 -0.4952258 -0.4805709 -0.4764859 -0.4229149 -0.3623310 -0.1801899 -0.1167954 0.2814721 0.2850199 0.3368737 0.3432200 0.3518943 0.3565711 0.3568074 0.3658549 0.3823642 0.4099253 0.4145060 0.4409052 0.4668424 0.4992279 0.5138388 0.5290952 0.5328083 0.5679390 0.6543853 0.6790608 0.7104938 0.7242633 0.8427026 0.8737595 0.8759265 0.8778504 0.8804886 0.8884402 0.8935207 0.8970485 0.9010143 0.9070426 0.9105059 0.9116821 0.9171206 0.9265700 0.9497782 0.9610056 0.9762673 0.9846892 1.0002681 1.0180884 1.0551557 1.0675616 1.1130185 1.1318716 1.1511472 1.2050754 1.2306675 1.2634694 1.2933741 1.3100039 1.3253974 1.3559904 1.4088845 1.4204474 1.5085885 1.5444928 1.5934995 1.6179008 1.6818093 1.7343105 1.8183809 1.8518681 1.8947481 1.9210033 1.9324259 1.9525687 1.9924165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2192.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 1320.899 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.786 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.33333 0.16667 318 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161652 -3.3142911 -3.3137614 -3.3118932 -3.3013189 -3.3007839 -1.6836248 -1.6752951 -0.7751130 -0.7411951 -0.5054927 -0.4949038 -0.4805792 -0.4765216 -0.4230187 -0.3623975 -0.1799666 -0.1169149 0.2798614 0.2863557 0.3379275 0.3404234 0.3506225 0.3554886 0.3581043 0.3690303 0.3819714 0.4077843 0.4159283 0.4417379 0.4667829 0.4994931 0.5138064 0.5290778 0.5329105 0.5671642 0.6550213 0.6800686 0.7119516 0.7252642 0.8421371 0.8715731 0.8754499 0.8780410 0.8812537 0.8894064 0.8923068 0.8980541 0.9014396 0.9066949 0.9101516 0.9122615 0.9166265 0.9261675 0.9459493 0.9622283 0.9778738 0.9874749 0.9972701 1.0226653 1.0545474 1.0700205 1.1049209 1.1365291 1.1457589 1.2002489 1.2197208 1.2517912 1.2995060 1.3193795 1.3244377 1.3640024 1.4110003 1.4245231 1.5098890 1.5549856 1.5998729 1.6210936 1.6854779 1.7383327 1.8134795 1.8468875 1.8961552 1.9109883 1.9293083 1.9463574 1.9861011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2296.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1051.770 Mflops Seclr4(Backtransform (CPU)) : 0.070 317.588 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.33333 0.25000 319 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161652 -3.3142905 -3.3137616 -3.3118936 -3.3013200 -3.3007836 -1.6836234 -1.6752966 -0.7751162 -0.7412050 -0.5056999 -0.4944734 -0.4805905 -0.4765757 -0.4231600 -0.3624890 -0.1796596 -0.1170801 0.2786630 0.2870621 0.3376062 0.3394791 0.3497872 0.3543762 0.3585902 0.3720717 0.3815462 0.4063999 0.4164835 0.4429046 0.4667035 0.4998580 0.5137616 0.5290450 0.5330737 0.5660834 0.6558830 0.6814551 0.7140626 0.7266244 0.8412155 0.8696334 0.8746750 0.8774708 0.8817889 0.8910861 0.8917111 0.8985353 0.9018280 0.9059426 0.9096231 0.9129479 0.9158243 0.9260239 0.9429877 0.9608457 0.9811766 0.9872000 0.9992268 1.0263624 1.0536591 1.0727201 1.0987893 1.1388408 1.1401703 1.1865257 1.2084878 1.2504435 1.3038658 1.3179166 1.3250431 1.3788952 1.4156057 1.4290531 1.5074354 1.5696032 1.6079044 1.6315858 1.6932465 1.7439775 1.8065568 1.8362502 1.8844550 1.9069140 1.9211101 1.9469701 1.9732850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 984.157 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.778 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.33333 0.33333 320 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161652 -3.3142905 -3.3137618 -3.3118937 -3.3013193 -3.3007845 -1.6836220 -1.6752982 -0.7751192 -0.7412139 -0.5058939 -0.4940509 -0.4806010 -0.4766358 -0.4233004 -0.3625812 -0.1793505 -0.1172479 0.2779605 0.2871243 0.3356554 0.3412965 0.3487734 0.3536949 0.3584041 0.3743648 0.3809673 0.4061895 0.4161739 0.4441024 0.4666279 0.5002181 0.5137147 0.5290077 0.5332824 0.5649767 0.6567413 0.6828456 0.7163359 0.7279565 0.8401392 0.8681283 0.8739107 0.8763727 0.8820714 0.8914688 0.8932261 0.8991314 0.9017100 0.9048191 0.9091070 0.9140652 0.9151795 0.9265313 0.9409006 0.9579232 0.9815744 0.9892195 1.0031669 1.0292088 1.0527426 1.0738787 1.0967012 1.1320817 1.1423164 1.1706264 1.1992906 1.2540861 1.3048169 1.3151176 1.3256485 1.3907185 1.4204600 1.4374787 1.5012715 1.5800413 1.6147246 1.6547844 1.7058361 1.7498815 1.7977073 1.8150077 1.8707637 1.8960802 1.9214680 1.9452781 1.9642889 1.9837906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1072.491 Mflops Seclr4(Backtransform (CPU)) : 0.070 327.464 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.33333 0.41667 321 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161654 -3.3142908 -3.3137623 -3.3118939 -3.3013193 -3.3007854 -1.6836209 -1.6752994 -0.7751209 -0.7412196 -0.5060287 -0.4937455 -0.4806085 -0.4766838 -0.4234025 -0.3626488 -0.1791226 -0.1173729 0.2776762 0.2868398 0.3346616 0.3431823 0.3473622 0.3534641 0.3579855 0.3760963 0.3799915 0.4068937 0.4153584 0.4449894 0.4665734 0.5004810 0.5136792 0.5289671 0.5334573 0.5641488 0.6573665 0.6838637 0.7181254 0.7288978 0.8392717 0.8673399 0.8732611 0.8751573 0.8823316 0.8915734 0.8950518 0.8992778 0.9012641 0.9037085 0.9087054 0.9142556 0.9150022 0.9275595 0.9393678 0.9548816 0.9803516 0.9926731 1.0061552 1.0314555 1.0519074 1.0735114 1.0980039 1.1261468 1.1430769 1.1593704 1.1933811 1.2579401 1.3024542 1.3147532 1.3260647 1.3958945 1.4245338 1.4486186 1.4930594 1.5845481 1.6201257 1.6837484 1.7227269 1.7570022 1.7806376 1.7882125 1.8651761 1.8837281 1.9194034 1.9452553 1.9595159 1.9739572 1.9951799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1084.002 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.795 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.33333 0.50000 322 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3161664 -3.3142925 -3.3137619 -3.3118929 -3.3013186 -3.3007856 -1.6836205 -1.6752998 -0.7751212 -0.7412218 -0.5060767 -0.4936345 -0.4806108 -0.4767017 -0.4234397 -0.3626732 -0.1790390 -0.1174193 0.2776197 0.2866673 0.3343813 0.3445020 0.3461756 0.3534431 0.3577799 0.3770709 0.3791934 0.4074021 0.4148690 0.4453223 0.4665531 0.5005740 0.5136671 0.5289517 0.5335283 0.5638434 0.6575971 0.6842494 0.7188189 0.7292296 0.8390254 0.8670456 0.8730494 0.8746108 0.8824792 0.8914227 0.8963257 0.8989774 0.9008269 0.9032077 0.9087795 0.9144699 0.9150542 0.9281149 0.9385908 0.9536120 0.9799454 0.9940737 1.0072317 1.0324227 1.0515403 1.0731928 1.0992088 1.1234399 1.1428894 1.1557626 1.1913769 1.2595691 1.3010220 1.3149118 1.3262089 1.3970770 1.4262399 1.4547519 1.4881717 1.5856842 1.6223394 1.6985299 1.7461247 1.7491406 1.7668760 1.7747882 1.8653643 1.8775929 1.9168920 1.9489503 1.9540397 1.9725671 1.9922018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 1390.121 Mflops Seclr4(Backtransform (CPU)) : 0.050 442.124 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.37037 0.00000 323 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3159752 -3.3140717 -3.3139906 -3.3120901 -3.3012639 -3.3008382 -1.6823271 -1.6757142 -0.7749545 -0.7490338 -0.5023018 -0.4950621 -0.4822909 -0.4782787 -0.4151202 -0.3665902 -0.1714220 -0.1199421 0.2774755 0.2791703 0.3413323 0.3447879 0.3558420 0.3569623 0.3624306 0.3677008 0.3844420 0.4094712 0.4162053 0.4449580 0.4668681 0.4930257 0.5090133 0.5235999 0.5320554 0.5614909 0.6596182 0.6768002 0.7068250 0.7175370 0.8450437 0.8718225 0.8739203 0.8764595 0.8817491 0.8887485 0.8948880 0.8979818 0.9014309 0.9062502 0.9100893 0.9114243 0.9170297 0.9274355 0.9530264 0.9548332 0.9755678 0.9774429 1.0006967 1.0087949 1.0667794 1.0713958 1.1226558 1.1262394 1.1525583 1.2134777 1.2338479 1.2797902 1.2892645 1.3269099 1.3308176 1.3615370 1.4000950 1.4205585 1.4996721 1.5612758 1.5817227 1.6250424 1.6886402 1.7450425 1.7896415 1.8493903 1.8917044 1.9157186 1.9228350 1.9884255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3827.275 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1035.954 Mflops Seclr4(Backtransform (CPU)) : 0.050 439.512 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.37037 0.08333 324 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3159758 -3.3140715 -3.3139893 -3.3120904 -3.3012629 -3.3008381 -1.6823267 -1.6757146 -0.7749556 -0.7490364 -0.5023540 -0.4949499 -0.4822965 -0.4782722 -0.4151701 -0.3666322 -0.1713248 -0.1199723 0.2762642 0.2799003 0.3418260 0.3438479 0.3548502 0.3588426 0.3629628 0.3676603 0.3840573 0.4084021 0.4167979 0.4454067 0.4667258 0.4931448 0.5090047 0.5235612 0.5321271 0.5612516 0.6598465 0.6771083 0.7070946 0.7179982 0.8449484 0.8718364 0.8731956 0.8766073 0.8822078 0.8891984 0.8944553 0.8979283 0.9017704 0.9063492 0.9099784 0.9116753 0.9169087 0.9274284 0.9490173 0.9585603 0.9753236 0.9797643 0.9981082 1.0113907 1.0659510 1.0725940 1.1172201 1.1296924 1.1510699 1.2093381 1.2343424 1.2657267 1.3002528 1.3262156 1.3342390 1.3633392 1.4005126 1.4238521 1.5029185 1.5618490 1.5847180 1.6255473 1.6886186 1.7460087 1.7886557 1.8472344 1.8932540 1.9134492 1.9204515 1.9854503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2152.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1043.802 Mflops Seclr4(Backtransform (CPU)) : 0.050 444.623 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.37037 0.16667 325 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3159756 -3.3140717 -3.3139898 -3.3120901 -3.3012622 -3.3008378 -1.6823258 -1.6757154 -0.7749597 -0.7490435 -0.5024889 -0.4946509 -0.4823113 -0.4782559 -0.4153081 -0.3667458 -0.1710585 -0.1200568 0.2744538 0.2803481 0.3421874 0.3432369 0.3542912 0.3598591 0.3648359 0.3681608 0.3830108 0.4061595 0.4177165 0.4466719 0.4663169 0.4934466 0.5089811 0.5234526 0.5323142 0.5605851 0.6604597 0.6779411 0.7079110 0.7191757 0.8445394 0.8716239 0.8718302 0.8766273 0.8826278 0.8902905 0.8933925 0.8981486 0.9022671 0.9062620 0.9094077 0.9122178 0.9163314 0.9274064 0.9450701 0.9606022 0.9778138 0.9823244 0.9956250 1.0150767 1.0636356 1.0756134 1.1092600 1.1325616 1.1473686 1.1978346 1.2307311 1.2564193 1.3060132 1.3240367 1.3397054 1.3730217 1.4030428 1.4299490 1.5106302 1.5648496 1.5928687 1.6274962 1.6896903 1.7484899 1.7859452 1.8417592 1.8920737 1.9081285 1.9150151 1.9805251 1.9935068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1094.583 Mflops Seclr4(Backtransform (CPU)) : 0.050 452.406 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.37037 0.25000 326 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3159763 -3.3140719 -3.3139898 -3.3120908 -3.3012632 -3.3008384 -1.6823247 -1.6757167 -0.7749659 -0.7490540 -0.5026584 -0.4942539 -0.4823310 -0.4782379 -0.4154968 -0.3669018 -0.1706927 -0.1201754 0.2729079 0.2799283 0.3412590 0.3452435 0.3538937 0.3597749 0.3649369 0.3710829 0.3815899 0.4038554 0.4181789 0.4484762 0.4656891 0.4938550 0.5089432 0.5233077 0.5325843 0.5596459 0.6613199 0.6790459 0.7092734 0.7205728 0.8439909 0.8701034 0.8717907 0.8761405 0.8825225 0.8918344 0.8925565 0.8982172 0.9025550 0.9058249 0.9084801 0.9127077 0.9155402 0.9276215 0.9425225 0.9596854 0.9813497 0.9837614 0.9971663 1.0178563 1.0606518 1.0787282 1.1021825 1.1329174 1.1438076 1.1818819 1.2211591 1.2580967 1.3073388 1.3207475 1.3414461 1.3888962 1.4078686 1.4366208 1.5160999 1.5727035 1.6030195 1.6340579 1.6941562 1.7508185 1.7824220 1.8321326 1.8816555 1.8966555 1.9158300 1.9744318 1.9851594 1.9954422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 987.673 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.239 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.37037 0.33333 327 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3159761 -3.3140728 -3.3139899 -3.3120913 -3.3012632 -3.3008392 -1.6823236 -1.6757179 -0.7749722 -0.7490651 -0.5028143 -0.4938670 -0.4823502 -0.4782238 -0.4156847 -0.3670585 -0.1703239 -0.1202970 0.2719029 0.2788703 0.3413598 0.3474598 0.3532486 0.3597015 0.3637761 0.3743573 0.3801641 0.4020791 0.4181274 0.4504072 0.4649422 0.4942540 0.5089005 0.5231693 0.5328851 0.5586902 0.6622006 0.6801095 0.7109467 0.7216832 0.8434576 0.8689098 0.8716167 0.8753266 0.8821278 0.8917376 0.8942043 0.8985050 0.9025979 0.9051635 0.9075552 0.9132501 0.9147993 0.9282549 0.9416120 0.9568053 0.9801323 0.9891046 1.0008762 1.0198774 1.0581198 1.0793019 1.0985850 1.1299212 1.1425770 1.1662055 1.2129589 1.2619796 1.3078419 1.3170316 1.3416774 1.4015673 1.4127105 1.4468081 1.5142598 1.5833842 1.6097952 1.6510450 1.7035792 1.7521881 1.7792725 1.8125351 1.8697089 1.8847469 1.9154751 1.9658047 1.9804014 1.9841298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2103.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 1476.311 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.549 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.37037 0.41667 328 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3159764 -3.3140724 -3.3139902 -3.3120914 -3.3012628 -3.3008396 -1.6823227 -1.6757188 -0.7749759 -0.7490729 -0.5029203 -0.4935889 -0.4823639 -0.4782162 -0.4158225 -0.3671732 -0.1700519 -0.1203882 0.2714623 0.2777532 0.3420489 0.3494261 0.3522192 0.3600747 0.3623493 0.3764972 0.3791274 0.4010768 0.4178430 0.4519444 0.4642796 0.4945462 0.5088694 0.5230672 0.5331298 0.5579768 0.6628638 0.6808695 0.7124129 0.7222766 0.8432842 0.8681746 0.8716893 0.8744455 0.8819007 0.8915312 0.8961273 0.8989626 0.9025466 0.9040600 0.9070223 0.9135774 0.9145649 0.9290244 0.9421767 0.9531570 0.9791962 0.9934163 1.0039592 1.0214222 1.0570678 1.0771530 1.0985007 1.1263939 1.1413846 1.1560528 1.2080661 1.2648422 1.3083424 1.3139971 1.3416051 1.4080694 1.4158557 1.4597009 1.5070709 1.5908556 1.6140060 1.6722173 1.7189248 1.7554661 1.7728481 1.7855256 1.8559852 1.8839907 1.9087730 1.9630010 1.9716920 1.9846250 1.9948809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1179.120 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.815 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.37037 0.50000 329 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3159766 -3.3140733 -3.3139898 -3.3120912 -3.3012634 -3.3008396 -1.6823224 -1.6757192 -0.7749777 -0.7490754 -0.5029581 -0.4934878 -0.4823691 -0.4782141 -0.4158727 -0.3672152 -0.1699520 -0.1204219 0.2713733 0.2772636 0.3424530 0.3508890 0.3510066 0.3608032 0.3612313 0.3771582 0.3788003 0.4007742 0.4176904 0.4525434 0.4639976 0.4946492 0.5088565 0.5230290 0.5332249 0.5577084 0.6631140 0.6811338 0.7130206 0.7224234 0.8432112 0.8679998 0.8717431 0.8739070 0.8816035 0.8914488 0.8971241 0.8987689 0.9025742 0.9033522 0.9067488 0.9135840 0.9144985 0.9293992 0.9429061 0.9510988 0.9788888 0.9949712 1.0051084 1.0220739 1.0569017 1.0757449 1.0990172 1.1248600 1.1399224 1.1533715 1.2064608 1.2658575 1.3085687 1.3127745 1.3415438 1.4097495 1.4171517 1.4667591 1.5020510 1.5930775 1.6160358 1.6812095 1.7424826 1.7456285 1.7634382 1.7751372 1.8490700 1.8880107 1.9024796 1.9639537 1.9678466 1.9845359 1.9911259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1075.664 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.892 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.40741 0.00000 330 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3157590 -3.3143810 -3.3136882 -3.3123129 -3.3012045 -3.3008962 -1.6810654 -1.6762702 -0.7741392 -0.7558971 -0.4992559 -0.4940248 -0.4841894 -0.4804975 -0.4074520 -0.3719965 -0.1622923 -0.1243275 0.2728210 0.2751813 0.3443645 0.3447650 0.3572523 0.3575901 0.3677551 0.3728640 0.3881630 0.4063883 0.4206674 0.4466292 0.4674293 0.4872479 0.5055501 0.5178172 0.5327361 0.5545478 0.6647845 0.6762920 0.7046166 0.7119369 0.8475005 0.8669228 0.8726267 0.8748931 0.8848478 0.8894526 0.8952669 0.8987637 0.9021932 0.9055402 0.9104052 0.9112875 0.9167920 0.9274410 0.9488896 0.9522625 0.9763602 0.9764931 0.9985816 1.0023949 1.0771385 1.0784463 1.1188096 1.1230210 1.1564105 1.2007821 1.2566327 1.2811123 1.2912038 1.3293970 1.3539367 1.3691688 1.3915072 1.4217033 1.4938359 1.5796647 1.5853029 1.6278845 1.6917345 1.7357946 1.7667143 1.8563509 1.8765981 1.8934990 1.9215134 1.9997479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1023.720 Mflops Seclr4(Backtransform (CPU)) : 0.050 444.744 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.40741 0.08333 331 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3157592 -3.3143810 -3.3136886 -3.3123129 -3.3012039 -3.3008958 -1.6810652 -1.6762704 -0.7741411 -0.7559000 -0.4992981 -0.4939245 -0.4841970 -0.4804744 -0.4075120 -0.3720496 -0.1621927 -0.1243355 0.2718769 0.2752869 0.3443442 0.3450877 0.3569002 0.3592476 0.3679068 0.3726186 0.3876809 0.4056585 0.4207636 0.4471710 0.4671798 0.4873846 0.5055425 0.5177632 0.5328203 0.5543937 0.6649508 0.6764858 0.7046218 0.7124730 0.8474749 0.8670372 0.8721985 0.8749237 0.8850443 0.8898594 0.8949311 0.8983653 0.9024358 0.9055403 0.9101306 0.9113797 0.9165981 0.9274447 0.9462080 0.9550207 0.9756810 0.9789243 0.9963580 1.0044943 1.0769651 1.0786169 1.1161961 1.1237399 1.1546959 1.1973658 1.2567058 1.2697276 1.2989141 1.3288398 1.3563592 1.3719457 1.3919791 1.4263042 1.4969686 1.5799768 1.5881999 1.6281400 1.6909475 1.7366876 1.7655288 1.8517958 1.8800197 1.8913461 1.9196810 1.9993788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1058.025 Mflops Seclr4(Backtransform (CPU)) : 0.050 441.253 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.40741 0.16667 332 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3157588 -3.3143809 -3.3136885 -3.3123130 -3.3012030 -3.3008954 -1.6810645 -1.6762709 -0.7741469 -0.7559077 -0.4994052 -0.4936579 -0.4842168 -0.4804119 -0.4076756 -0.3721945 -0.1619196 -0.1243591 0.2700391 0.2748392 0.3441411 0.3467694 0.3569541 0.3618143 0.3686377 0.3720276 0.3863319 0.4037415 0.4208903 0.4487140 0.4664463 0.4877488 0.5055196 0.5176246 0.5330622 0.5539601 0.6654352 0.6769986 0.7048587 0.7137333 0.8474551 0.8673263 0.8712385 0.8748842 0.8854012 0.8911001 0.8942155 0.8979757 0.9029107 0.9056167 0.9098069 0.9118749 0.9162402 0.9277498 0.9433404 0.9577518 0.9767104 0.9819899 0.9947810 1.0069021 1.0735808 1.0816566 1.1102651 1.1249227 1.1502248 1.1874461 1.2491059 1.2656663 1.3025788 1.3262802 1.3599838 1.3828123 1.3949602 1.4353572 1.5061872 1.5815515 1.5960402 1.6292879 1.6900700 1.7390046 1.7618398 1.8427229 1.8795786 1.8912945 1.9134738 1.9930635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1101.073 Mflops Seclr4(Backtransform (CPU)) : 0.070 320.737 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.40741 0.25000 333 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3157594 -3.3143808 -3.3136883 -3.3123131 -3.3012035 -3.3008961 -1.6810637 -1.6762719 -0.7741546 -0.7559188 -0.4995369 -0.4933060 -0.4842424 -0.4803302 -0.4078998 -0.3723933 -0.1615445 -0.1243943 0.2682293 0.2735440 0.3447001 0.3493328 0.3570663 0.3633563 0.3693364 0.3725659 0.3844475 0.4011656 0.4208137 0.4509991 0.4652571 0.4882334 0.5054822 0.5174354 0.5334008 0.5533387 0.6661541 0.6776545 0.7055441 0.7150242 0.8474963 0.8678135 0.8702524 0.8744683 0.8850236 0.8927269 0.8933282 0.8977261 0.9031837 0.9055163 0.9086742 0.9123104 0.9156406 0.9279957 0.9419930 0.9585739 0.9771075 0.9854650 0.9966240 1.0085661 1.0690338 1.0845148 1.1039073 1.1255906 1.1447878 1.1732339 1.2386349 1.2691534 1.3026148 1.3226376 1.3610088 1.3945757 1.4041703 1.4443578 1.5180226 1.5852016 1.6062005 1.6332916 1.6923899 1.7417774 1.7556627 1.8298944 1.8728575 1.8886326 1.9077377 1.9786973 1.9922028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1188.556 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.930 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.40741 0.33333 334 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3157600 -3.3143809 -3.3136881 -3.3123130 -3.3012032 -3.3008968 -1.6810629 -1.6762727 -0.7741636 -0.7559295 -0.4996548 -0.4929657 -0.4842662 -0.4802518 -0.4081235 -0.3725926 -0.1611665 -0.1244325 0.2669074 0.2718010 0.3460273 0.3523174 0.3569366 0.3637540 0.3681843 0.3752952 0.3828012 0.3983962 0.4205320 0.4536933 0.4636513 0.4887008 0.5054397 0.5172503 0.5337664 0.5526938 0.6669489 0.6782581 0.7065963 0.7158813 0.8477612 0.8682353 0.8694498 0.8739072 0.8844151 0.8923179 0.8949498 0.8978780 0.9032332 0.9053078 0.9073739 0.9125065 0.9152482 0.9283369 0.9425923 0.9572397 0.9765973 0.9892655 1.0003623 1.0102440 1.0650507 1.0837619 1.1005228 1.1247689 1.1406651 1.1591730 1.2317351 1.2722406 1.3024229 1.3190812 1.3608363 1.4011290 1.4152140 1.4548711 1.5251177 1.5922935 1.6123940 1.6450749 1.7004443 1.7437462 1.7498454 1.8102506 1.8604582 1.8822690 1.9059760 1.9664191 1.9814510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1078.843 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.930 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.40741 0.41667 335 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3157601 -3.3143822 -3.3136878 -3.3123136 -3.3012034 -3.3008965 -1.6810623 -1.6762734 -0.7741695 -0.7559383 -0.4997341 -0.4927218 -0.4842831 -0.4801963 -0.4082877 -0.3727390 -0.1608878 -0.1244626 0.2662484 0.2702473 0.3475598 0.3550228 0.3564676 0.3637283 0.3668196 0.3766777 0.3828538 0.3959387 0.4202278 0.4564677 0.4616641 0.4890367 0.5054045 0.5171195 0.5340522 0.5522085 0.6675799 0.6786667 0.7076366 0.7161862 0.8482098 0.8683812 0.8691417 0.8732589 0.8838533 0.8918752 0.8967815 0.8982621 0.9032982 0.9052441 0.9059802 0.9125704 0.9149554 0.9288282 0.9449588 0.9539690 0.9764072 0.9917798 1.0034972 1.0121835 1.0632026 1.0798870 1.1000627 1.1231162 1.1372573 1.1506330 1.2280525 1.2739412 1.3027885 1.3163288 1.3603964 1.4057111 1.4204303 1.4662821 1.5247123 1.6010638 1.6139242 1.6593356 1.7148221 1.7434896 1.7489772 1.7852403 1.8434214 1.8805668 1.9051397 1.9603346 1.9753972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1073.769 Mflops Seclr4(Backtransform (CPU)) : 0.070 325.702 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.40741 0.50000 336 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3157602 -3.3143822 -3.3136878 -3.3123140 -3.3012039 -3.3008972 -1.6810621 -1.6762736 -0.7741716 -0.7559420 -0.4997620 -0.4926335 -0.4842893 -0.4801766 -0.4083477 -0.3727927 -0.1607854 -0.1244743 0.2660985 0.2695951 0.3482994 0.3561152 0.3562702 0.3635789 0.3662580 0.3766393 0.3836045 0.3948130 0.4200979 0.4586040 0.4598118 0.4891599 0.5053912 0.5170670 0.5341588 0.5520241 0.6678198 0.6788010 0.7080858 0.7162130 0.8484195 0.8684598 0.8690290 0.8730354 0.8835963 0.8917718 0.8975792 0.8983500 0.9034927 0.9051040 0.9052827 0.9125296 0.9148647 0.9288372 0.9476962 0.9508975 0.9764152 0.9925539 1.0046890 1.0132038 1.0628780 1.0777368 1.1001107 1.1224373 1.1350308 1.1486367 1.2269169 1.2744349 1.3030789 1.3152285 1.3601841 1.4074359 1.4216960 1.4717135 1.5228898 1.6050389 1.6144153 1.6645719 1.7332281 1.7351031 1.7510161 1.7702291 1.8348453 1.8799908 1.9055071 1.9583135 1.9737467 1.9986061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1076.421 Mflops Seclr4(Backtransform (CPU)) : 0.050 439.512 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.44444 0.00000 337 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3155177 -3.3146833 -3.3133897 -3.3125577 -3.3011426 -3.3009559 -1.6798740 -1.6769678 -0.7725158 -0.7616864 -0.4962904 -0.4926165 -0.4860380 -0.4829619 -0.3998566 -0.3782586 -0.1532438 -0.1299615 0.2698662 0.2718034 0.3448805 0.3455949 0.3577640 0.3587002 0.3724008 0.3759714 0.3933391 0.4036710 0.4256533 0.4440649 0.4698880 0.4821359 0.5040181 0.5122852 0.5347059 0.5480369 0.6693837 0.6761143 0.7033349 0.7074593 0.8503525 0.8619868 0.8720199 0.8735217 0.8875724 0.8899689 0.8958070 0.8983037 0.9034596 0.9050724 0.9109191 0.9112414 0.9177848 0.9260110 0.9455012 0.9503802 0.9769469 0.9775637 0.9969046 0.9976018 1.0834698 1.0892082 1.1109746 1.1197864 1.1617993 1.1878308 1.2785923 1.2873455 1.2904114 1.3297688 1.3679286 1.3769556 1.3838672 1.4114626 1.5077355 1.5851172 1.5971602 1.6297747 1.6902962 1.7006779 1.7749340 1.8425958 1.8639124 1.8861673 1.9305098 1.9869277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1082.822 Mflops Seclr4(Backtransform (CPU)) : 0.130 169.713 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.44444 0.08333 338 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3155176 -3.3146835 -3.3133898 -3.3125577 -3.3011426 -3.3009554 -1.6798738 -1.6769679 -0.7725181 -0.7616896 -0.4963209 -0.4925369 -0.4860420 -0.4829251 -0.3999225 -0.3783194 -0.1531532 -0.1299422 0.2690580 0.2715165 0.3450425 0.3464729 0.3581494 0.3594367 0.3722498 0.3757546 0.3928921 0.4031397 0.4255395 0.4444721 0.4697059 0.4822857 0.5040028 0.5122293 0.5347937 0.5479741 0.6694606 0.6761964 0.7032393 0.7079757 0.8504529 0.8622304 0.8717853 0.8734557 0.8877909 0.8903360 0.8954375 0.8979333 0.9035133 0.9050440 0.9108461 0.9113920 0.9175775 0.9259863 0.9444984 0.9516419 0.9767827 0.9793352 0.9950886 0.9991116 1.0845114 1.0879060 1.1106509 1.1184454 1.1596085 1.1848893 1.2751009 1.2816093 1.2947948 1.3288805 1.3695672 1.3808728 1.3846542 1.4181182 1.5100437 1.5867078 1.5990077 1.6295913 1.6890940 1.7017893 1.7730187 1.8370927 1.8669334 1.8861265 1.9279155 1.9842662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5098.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2141.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 1005.257 Mflops Seclr4(Backtransform (CPU)) : 0.060 375.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.44444 0.16667 339 MATRIX SIZE 1023 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3155191 -3.3146850 -3.3133907 -3.3125580 -3.3011422 -3.3009564 -1.6798735 -1.6769683 -0.7725257 -0.7616986 -0.4963973 -0.4923271 -0.4860512 -0.4828251 -0.4001026 -0.3784858 -0.1529048 -0.1298906 0.2672384 0.2704061 0.3460075 0.3485246 0.3587639 0.3617273 0.3717582 0.3752486 0.3916341 0.4016282 0.4252168 0.4455969 0.4691996 0.4826744 0.5039578 0.5120778 0.5350361 0.5477946 0.6697083 0.6763910 0.7032350 0.7090792 0.8507396 0.8628429 0.8709440 0.8732212 0.8879522 0.8913923 0.8946126 0.8971093 0.9032667 0.9048111 0.9103415 0.9113640 0.9171143 0.9259887 0.9432023 0.9537478 0.9770653 0.9823123 0.9942797 1.0002404 1.0830858 1.0878564 1.1081976 1.1170418 1.1536780 1.1762622 1.2644114 1.2820904 1.2957570 1.3252552 1.3719978 1.3854122 1.3957777 1.4317211 1.5174706 1.5912131 1.6042828 1.6292301 1.6875435 1.7040920 1.7669738 1.8252286 1.8703440 1.8871843 1.9200200 1.9750388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3918.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 1356.525 Mflops Seclr4(Backtransform (CPU)) : 0.060 372.079 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.11111 0.44444 0.25000 340 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3155187 -3.3146848 -3.3133901 -3.3125578 -3.3011418 -3.3009563 -1.6798731 -1.6769688 -0.7725350 -0.7617093 -0.4964886 -0.4920526 -0.4860585 -0.4826915 -0.4003468 -0.3787125 -0.1525636 -0.1298215 0.2652237 0.2685650 0.3477296 0.3514354 0.3594535 0.3645645 0.3707749 0.3749812 0.3899056 0.3993431 0.4247548 0.4471625 0.4684863 0.4831924 0.5039027 0.5118847 0.5353814 0.5475362 0.6701662 0.6766462 0.7035934 0.7101228 0.8514610 0.8638132 0.8702530 0.8728536 0.8878559 0.8932074 0.8937431 0.8966843 0.9034134 0.9047712 0.9096847 0.9116272 0.9167258 0.9263248 0.9434546 0.9558466 0.9761877 0.9852085 0.9965702 1.0014962 1.0774579 1.0891280 1.1041676 1.1180173 1.1459758 1.1638405 1.2561570 1.2835694 1.2952471 1.3206674 1.3734277 1.3892532 1.4127625 1.4447356 1.5297256 1.5974926 1.6126840 1.6297272 1.6893880 1.7066847 1.7573599 1.8104475 1.8696610 1.8865029 1.9100834 1.9619859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2128.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1172.818 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.885 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.44444 0.33333 341 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3155188 -3.3146852 -3.3133905 -3.3125582 -3.3011425 -3.3009559 -1.6798726 -1.6769694 -0.7725462 -0.7617207 -0.4965688 -0.4917909 -0.4860611 -0.4825612 -0.4005917 -0.3789406 -0.1522202 -0.1297549 0.2635796 0.2665042 0.3498040 0.3548024 0.3600687 0.3666611 0.3691646 0.3755479 0.3884055 0.3965077 0.4242663 0.4487668 0.4677158 0.4836886 0.5038402 0.5116915 0.5357464 0.5472535 0.6707406 0.6768693 0.7042246 0.7107369 0.8523671 0.8648213 0.8695155 0.8721097 0.8872968 0.8927397 0.8949828 0.8967677 0.9035185 0.9045944 0.9087500 0.9115403 0.9164571 0.9263067 0.9452851 0.9568825 0.9742721 0.9864513 1.0005492 1.0041716 1.0721481 1.0855497 1.1031310 1.1187052 1.1392458 1.1515232 1.2512886 1.2842280 1.2953592 1.3165532 1.3741063 1.3936085 1.4257671 1.4557326 1.5424095 1.6041358 1.6198347 1.6350340 1.6965848 1.7093909 1.7473894 1.7935283 1.8583689 1.8790591 1.9076235 1.9526037 1.9919863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2074.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 972.956 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.406 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.11111 0.44444 0.41667 342 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3155196 -3.3146846 -3.3133903 -3.3125576 -3.3011421 -3.3009563 -1.6798722 -1.6769698 -0.7725534 -0.7617283 -0.4966212 -0.4916059 -0.4860594 -0.4824675 -0.4007713 -0.3791073 -0.1519674 -0.1297073 0.2626311 0.2648309 0.3516668 0.3576830 0.3607643 0.3665996 0.3681419 0.3763790 0.3883011 0.3934082 0.4239001 0.4499841 0.4671032 0.4840429 0.5037995 0.5115540 0.5360235 0.5470365 0.6712556 0.6770135 0.7048623 0.7109086 0.8533406 0.8657069 0.8690355 0.8716070 0.8867618 0.8922579 0.8966568 0.8972711 0.9035387 0.9044176 0.9079939 0.9114359 0.9163944 0.9261902 0.9485515 0.9558080 0.9735020 0.9860132 1.0039608 1.0074746 1.0692028 1.0803743 1.1030475 1.1180945 1.1345499 1.1443673 1.2489188 1.2840462 1.2962744 1.3135571 1.3743208 1.3970888 1.4323295 1.4644902 1.5498901 1.6119965 1.6209406 1.6444135 1.7042725 1.7150430 1.7435821 1.7749687 1.8410911 1.8681229 1.9126936 1.9491823 1.9866607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1096.856 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.145 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.44444 0.50000 343 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3155194 -3.3146850 -3.3133898 -3.3125576 -3.3011426 -3.3009573 -1.6798721 -1.6769699 -0.7725557 -0.7617321 -0.4966393 -0.4915392 -0.4860580 -0.4824341 -0.4008374 -0.3791688 -0.1518747 -0.1296903 0.2623706 0.2641497 0.3524748 0.3585405 0.3618906 0.3651284 0.3683711 0.3766112 0.3896031 0.3910325 0.4237630 0.4504424 0.4668626 0.4841736 0.5037812 0.5115026 0.5361240 0.5469548 0.6714614 0.6770505 0.7051411 0.7108997 0.8536955 0.8661120 0.8688423 0.8713235 0.8865214 0.8920912 0.8971443 0.8974743 0.9035709 0.9044539 0.9075699 0.9114649 0.9163768 0.9261644 0.9523384 0.9527418 0.9734575 0.9855031 1.0052315 1.0089575 1.0685307 1.0779152 1.1027181 1.1175201 1.1324676 1.1427329 1.2482167 1.2838642 1.2968058 1.3124009 1.3743471 1.3984257 1.4341191 1.4680051 1.5517749 1.6171571 1.6201159 1.6477821 1.7064116 1.7203346 1.7473785 1.7619789 1.8327666 1.8627803 1.9161806 1.9483251 1.9848515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 1370.944 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.892 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.11111 0.48148 0.00000 344 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3152562 -3.3149771 -3.3130991 -3.3128211 -3.3010804 -3.3010180 -1.6787807 -1.6778071 -0.7699576 -0.7663688 -0.4936466 -0.4920443 -0.4868108 -0.4853521 -0.3923793 -0.3851249 -0.1446342 -0.1367867 0.2687964 0.2695348 0.3452239 0.3456179 0.3585494 0.3589921 0.3755627 0.3767864 0.3979185 0.4010955 0.4316772 0.4383500 0.4736077 0.4776836 0.5047328 0.5076625 0.5379374 0.5424139 0.6729933 0.6752395 0.7031618 0.7044630 0.8536094 0.8575704 0.8719836 0.8724443 0.8893257 0.8899970 0.8963820 0.8973252 0.9038610 0.9044404 0.9110516 0.9110949 0.9198427 0.9231266 0.9455656 0.9477018 0.9775463 0.9780903 0.9954300 0.9955823 1.0898854 1.0943213 1.1081408 1.1138721 1.1684338 1.1769610 1.2842727 1.2877139 1.3085839 1.3244339 1.3741079 1.3780620 1.3849435 1.3959263 1.5374457 1.5679870 1.6130020 1.6274521 1.6827431 1.6852002 1.7894116 1.8118920 1.8715586 1.8791719 1.9476710 1.9681869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1818.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1098.935 Mflops Seclr4(Backtransform (CPU)) : 0.070 318.300 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.48148 0.08333 345 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3152565 -3.3149777 -3.3130998 -3.3128207 -3.3010804 -3.3010169 -1.6787806 -1.6778072 -0.7699610 -0.7663718 -0.4936590 -0.4920147 -0.4867851 -0.4853080 -0.3924466 -0.3851905 -0.1445617 -0.1367391 0.2681032 0.2689996 0.3458246 0.3464761 0.3590045 0.3594743 0.3752944 0.3765264 0.3975080 0.4006818 0.4316057 0.4385012 0.4735842 0.4777860 0.5047029 0.5076200 0.5380056 0.5424301 0.6729937 0.6752371 0.7032093 0.7047961 0.8538312 0.8578278 0.8717618 0.8723043 0.8895277 0.8903084 0.8960956 0.8970728 0.9039599 0.9044138 0.9110255 0.9111522 0.9197409 0.9229915 0.9454542 0.9482613 0.9779936 0.9790944 0.9946825 0.9959127 1.0907225 1.0940277 1.1073223 1.1122600 1.1659029 1.1742347 1.2813756 1.2877791 1.3059338 1.3222999 1.3750361 1.3786277 1.3913328 1.4036019 1.5394224 1.5699111 1.6140911 1.6275680 1.6826537 1.6854001 1.7865141 1.8081779 1.8727355 1.8797943 1.9442067 1.9644059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2178.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1103.321 Mflops Seclr4(Backtransform (CPU)) : 0.050 449.128 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.48148 0.16667 346 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3152572 -3.3149782 -3.3131001 -3.3128212 -3.3010800 -3.3010177 -1.6787806 -1.6778073 -0.7699694 -0.7663796 -0.4936898 -0.4919386 -0.4867135 -0.4851884 -0.3926307 -0.3853694 -0.1443634 -0.1366095 0.2663706 0.2674800 0.3476108 0.3486308 0.3600885 0.3610597 0.3744888 0.3758155 0.3963427 0.3994821 0.4314238 0.4389105 0.4735268 0.4780609 0.5046265 0.5074955 0.5381890 0.5424720 0.6730486 0.6752545 0.7034388 0.7055098 0.8545745 0.8585984 0.8711275 0.8719904 0.8899896 0.8911619 0.8953770 0.8963678 0.9037731 0.9042222 0.9108354 0.9111750 0.9195216 0.9229333 0.9456375 0.9495091 0.9788546 0.9811668 0.9945993 0.9962787 1.0906447 1.0927301 1.1059852 1.1097444 1.1589058 1.1664730 1.2760895 1.2863580 1.3021919 1.3176303 1.3771116 1.3806604 1.4069374 1.4196769 1.5458226 1.5759852 1.6169356 1.6278105 1.6831136 1.6863530 1.7780115 1.7981038 1.8751437 1.8816608 1.9348913 1.9544558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2178.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1111.940 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.273 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.48148 0.25000 347 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3152578 -3.3149777 -3.3131001 -3.3128213 -3.3010799 -3.3010178 -1.6787805 -1.6778075 -0.7699801 -0.7663913 -0.4937261 -0.4918436 -0.4866092 -0.4850274 -0.3928817 -0.3856140 -0.1440916 -0.1364329 0.2642382 0.2653826 0.3501123 0.3515254 0.3616126 0.3634780 0.3731744 0.3748648 0.3946293 0.3976272 0.4312008 0.4394657 0.4734645 0.4784214 0.5045271 0.5073342 0.5384411 0.5425186 0.6732289 0.6753259 0.7038565 0.7062146 0.8556980 0.8597935 0.8705116 0.8714093 0.8904460 0.8922904 0.8947251 0.8956617 0.9037717 0.9041024 0.9104504 0.9110003 0.9193329 0.9228242 0.9470219 0.9515288 0.9782471 0.9821026 0.9969630 0.9981634 1.0850336 1.0898072 1.1057869 1.1109492 1.1493618 1.1554816 1.2716444 1.2845031 1.2999207 1.3130984 1.3795106 1.3838481 1.4240313 1.4357730 1.5570413 1.5864404 1.6205374 1.6279202 1.6857338 1.6887526 1.7654311 1.7842447 1.8747862 1.8811166 1.9239761 1.9426368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 2046.793 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 1364.529 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.541 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.11111 0.48148 0.33333 348 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3152573 -3.3149783 -3.3131004 -3.3128216 -3.3010799 -3.3010172 -1.6787803 -1.6778076 -0.7699907 -0.7664019 -0.4937565 -0.4917579 -0.4864975 -0.4848683 -0.3931330 -0.3858588 -0.1438191 -0.1362570 0.2623140 0.2632905 0.3526935 0.3545540 0.3633753 0.3659799 0.3714952 0.3740418 0.3927814 0.3953795 0.4309979 0.4400120 0.4734165 0.4787671 0.5044236 0.5071776 0.5387006 0.5425593 0.6735167 0.6754490 0.7043060 0.7066790 0.8570068 0.8611402 0.8699609 0.8708407 0.8901242 0.8921618 0.8952801 0.8960600 0.9036391 0.9040544 0.9100124 0.9107718 0.9191284 0.9227238 0.9495185 0.9539949 0.9759842 0.9808024 1.0011477 1.0020280 1.0787569 1.0837133 1.1072783 1.1126850 1.1405187 1.1449159 1.2690753 1.2833316 1.2985262 1.3094544 1.3816209 1.3872017 1.4371943 1.4481823 1.5711321 1.5999700 1.6240528 1.6276384 1.6901116 1.6938589 1.7529321 1.7701574 1.8638827 1.8714365 1.9206784 1.9366904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1895.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 1150.361 Mflops Seclr4(Backtransform (CPU)) : 0.070 319.551 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.48148 0.41667 349 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3152574 -3.3149777 -3.3131005 -3.3128215 -3.3010805 -3.3010177 -1.6787802 -1.6778078 -0.7699997 -0.7664107 -0.4937760 -0.4917000 -0.4864118 -0.4847529 -0.3933174 -0.3860386 -0.1436190 -0.1361288 0.2610413 0.2617424 0.3547659 0.3569381 0.3650459 0.3673737 0.3699963 0.3737676 0.3914591 0.3932153 0.4308642 0.4404073 0.4733901 0.4790187 0.5043513 0.5070644 0.5388939 0.5425791 0.6738106 0.6755533 0.7046472 0.7068626 0.8580545 0.8621483 0.8694466 0.8702573 0.8897297 0.8917897 0.8961455 0.8965289 0.9035984 0.9040174 0.9094653 0.9105006 0.9191154 0.9227046 0.9527039 0.9558746 0.9736562 0.9785704 1.0048402 1.0058039 1.0744390 1.0783665 1.1073577 1.1125409 1.1350233 1.1386178 1.2679503 1.2827908 1.2977340 1.3068977 1.3830210 1.3897473 1.4445618 1.4559728 1.5828676 1.6131086 1.6264520 1.6270626 1.6923105 1.7010142 1.7470168 1.7592355 1.8464395 1.8557549 1.9249870 1.9374338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3953.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2271.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1094.833 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.625 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.48148 0.50000 350 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3152581 -3.3149779 -3.3131002 -3.3128216 -3.3010797 -3.3010174 -1.6787802 -1.6778079 -0.7700025 -0.7664144 -0.4937828 -0.4916797 -0.4863799 -0.4847112 -0.3933852 -0.3861050 -0.1435455 -0.1360819 0.2606188 0.2611551 0.3556124 0.3578560 0.3665051 0.3666110 0.3696888 0.3738332 0.3911651 0.3920959 0.4308167 0.4405474 0.4733778 0.4791079 0.5043237 0.5070218 0.5389660 0.5425829 0.6739340 0.6755964 0.7047801 0.7068948 0.8584691 0.8625790 0.8691971 0.8699661 0.8895004 0.8916167 0.8966262 0.8967324 0.9035228 0.9038738 0.9091434 0.9102008 0.9192321 0.9225730 0.9552197 0.9556271 0.9727568 0.9773639 1.0062826 1.0074172 1.0730960 1.0762820 1.1067240 1.1118667 1.1332950 1.1370754 1.2676546 1.2826268 1.2974953 1.3059371 1.3835126 1.3906864 1.4468089 1.4586624 1.5871910 1.6220599 1.6228810 1.6281128 1.6925172 1.7040433 1.7484974 1.7537060 1.8378756 1.8478261 1.9278439 1.9384902 1.9988023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1038.886 Mflops Seclr4(Backtransform (CPU)) : 0.060 370.620 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.14815 0.00000 351 MATRIX SIZE 1017 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3166866 -3.3154106 -3.3126012 -3.3113317 -3.3015152 -3.3005990 -1.6886515 -1.6746144 -0.7722150 -0.7020924 -0.5154385 -0.4860492 -0.4767751 -0.4730706 -0.4566267 -0.3595410 -0.2080275 -0.1121834 0.2910597 0.2953511 0.3211103 0.3284899 0.3365853 0.3474032 0.3548638 0.3754150 0.3805431 0.4016395 0.4176659 0.4303041 0.4611751 0.5183562 0.5368944 0.5496808 0.5504047 0.5831506 0.6287153 0.7171702 0.7292962 0.7462654 0.8321377 0.8600258 0.8754807 0.8845259 0.8865911 0.8901789 0.8933608 0.8969705 0.8970461 0.9094834 0.9103861 0.9143327 0.9234923 0.9236167 0.9282736 0.9445889 0.9910207 1.0004735 1.0300234 1.0360551 1.0507759 1.0618168 1.0662310 1.0720168 1.1582095 1.1660434 1.1895396 1.2660841 1.2754987 1.3010247 1.3179806 1.3528599 1.4110812 1.4633914 1.4800023 1.5038864 1.5554649 1.6117977 1.6775387 1.7414826 1.7692783 1.7703054 1.8287120 1.8809773 1.9068404 1.9613561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1198.714 Mflops Seclr4(Backtransform (CPU)) : 0.060 370.620 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.14815 0.08333 352 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166864 -3.3154109 -3.3126012 -3.3113316 -3.3015138 -3.3006008 -1.6886511 -1.6746151 -0.7722103 -0.7020909 -0.5155305 -0.4859330 -0.4767780 -0.4731583 -0.4566246 -0.3593766 -0.2081720 -0.1121458 0.2893247 0.2972298 0.3212254 0.3284718 0.3359474 0.3464198 0.3547674 0.3768419 0.3805358 0.4013781 0.4177457 0.4305520 0.4611742 0.5184402 0.5368854 0.5496709 0.5506164 0.5835254 0.6287265 0.7164969 0.7280367 0.7478917 0.8331016 0.8594466 0.8745321 0.8848698 0.8867074 0.8905528 0.8937568 0.8969832 0.8975786 0.9094376 0.9103741 0.9140890 0.9221099 0.9233651 0.9290281 0.9452650 0.9893702 1.0009625 1.0220603 1.0455508 1.0514012 1.0599340 1.0656378 1.0727457 1.1549391 1.1716814 1.1852669 1.2537894 1.2891049 1.2992533 1.3165203 1.3543516 1.4106529 1.4539679 1.4812952 1.5113751 1.5649050 1.6146163 1.6776517 1.7432280 1.7600885 1.7773017 1.8289007 1.8822424 1.9022347 1.9540186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1014.687 Mflops Seclr4(Backtransform (CPU)) : 0.050 442.124 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.14815 0.16667 353 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166859 -3.3154099 -3.3126017 -3.3113316 -3.3015120 -3.3006008 -1.6886493 -1.6746170 -0.7721961 -0.7020905 -0.5157805 -0.4856109 -0.4767857 -0.4734045 -0.4566182 -0.3589269 -0.2085674 -0.1120426 0.2865362 0.3005201 0.3215766 0.3283792 0.3340521 0.3441880 0.3545321 0.3803646 0.3805119 0.4006755 0.4179515 0.4311912 0.4611786 0.5187086 0.5368481 0.5496502 0.5511906 0.5845144 0.6287622 0.7146779 0.7257096 0.7512286 0.8356885 0.8581098 0.8718270 0.8854107 0.8871465 0.8915620 0.8944480 0.8970770 0.8990279 0.9098186 0.9110487 0.9140467 0.9191734 0.9229678 0.9299496 0.9474371 0.9850883 1.0021188 1.0141711 1.0513285 1.0552480 1.0581490 1.0658182 1.0740536 1.1510512 1.1739330 1.1822456 1.2404329 1.2938268 1.3043063 1.3128137 1.3575702 1.4093218 1.4433849 1.4845978 1.5183271 1.5907392 1.6248958 1.6790018 1.7467937 1.7486689 1.7827697 1.8274439 1.8857261 1.8895287 1.9399252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2178.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1062.152 Mflops Seclr4(Backtransform (CPU)) : 0.050 454.351 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.14815 0.25000 354 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166861 -3.3154102 -3.3126028 -3.3113329 -3.3015130 -3.3006030 -1.6886471 -1.6746198 -0.7721791 -0.7020894 -0.5161170 -0.4851588 -0.4767963 -0.4737583 -0.4566117 -0.3583113 -0.2091100 -0.1119030 0.2838673 0.3042696 0.3221562 0.3281101 0.3309857 0.3418500 0.3542738 0.3804355 0.3846198 0.3996955 0.4182044 0.4319835 0.4611787 0.5190636 0.5367886 0.5496141 0.5520132 0.5857933 0.6288098 0.7122686 0.7240144 0.7542544 0.8395646 0.8564459 0.8679081 0.8854697 0.8872203 0.8927992 0.8951817 0.8969780 0.9005301 0.9097190 0.9119873 0.9133074 0.9157130 0.9222668 0.9296793 0.9508301 0.9796103 1.0042342 1.0082982 1.0493544 1.0505224 1.0644431 1.0733672 1.0751024 1.1481407 1.1586284 1.1952328 1.2295117 1.2847175 1.3083739 1.3138101 1.3602907 1.4069892 1.4437768 1.4887734 1.5201472 1.6196071 1.6490434 1.6831822 1.7366070 1.7481515 1.7856755 1.8177556 1.8750964 1.8909059 1.9292942 1.9795411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1361.646 Mflops Seclr4(Backtransform (CPU)) : 0.050 455.087 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.14815 0.33333 355 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166848 -3.3154102 -3.3126014 -3.3113326 -3.3015115 -3.3006034 -1.6886445 -1.6746225 -0.7721591 -0.7020850 -0.5164476 -0.4846873 -0.4768057 -0.4741341 -0.4566037 -0.3576929 -0.2096551 -0.1117637 0.2816814 0.3084014 0.3229223 0.3270062 0.3276250 0.3400432 0.3540895 0.3803224 0.3886778 0.3985330 0.4184590 0.4327013 0.4611882 0.5194279 0.5367355 0.5495933 0.5528985 0.5869973 0.6288592 0.7099576 0.7235243 0.7560500 0.8443012 0.8553186 0.8639078 0.8851981 0.8878858 0.8944061 0.8961192 0.8972871 0.9013489 0.9083987 0.9124176 0.9138655 0.9148476 0.9214001 0.9290415 0.9549442 0.9743263 1.0042855 1.0071866 1.0436305 1.0484513 1.0704812 1.0759583 1.0828020 1.1423896 1.1461096 1.2100055 1.2211921 1.2724537 1.3044968 1.3169689 1.3620211 1.4050823 1.4531768 1.4926356 1.5190288 1.6454619 1.6874505 1.6913137 1.7259756 1.7437622 1.7790693 1.8008597 1.8653098 1.8969956 1.9274909 1.9409789 1.9956754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2134.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1282.237 Mflops Seclr4(Backtransform (CPU)) : 0.050 459.573 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 1.7 K= 0.14815 0.14815 0.41667 356 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166853 -3.3154101 -3.3126012 -3.3113342 -3.3015120 -3.3006040 -1.6886427 -1.6746245 -0.7721451 -0.7020847 -0.5166867 -0.4843272 -0.4768137 -0.4744276 -0.4565987 -0.3572391 -0.2100558 -0.1116623 0.2802419 0.3128359 0.3224957 0.3237322 0.3269898 0.3389433 0.3540050 0.3802147 0.3919846 0.3971751 0.4186388 0.4331734 0.4611833 0.5196984 0.5366897 0.5495723 0.5535750 0.5878034 0.6288935 0.7083029 0.7238455 0.7565996 0.8490294 0.8546531 0.8595491 0.8850123 0.8882810 0.8955689 0.8966820 0.8978008 0.9011008 0.9051505 0.9123949 0.9148312 0.9160562 0.9198041 0.9279865 0.9587843 0.9699476 1.0020632 1.0095313 1.0391504 1.0467590 1.0764907 1.0780101 1.0886999 1.1284586 1.1448523 1.2158412 1.2257428 1.2579877 1.3018423 1.3167724 1.3629210 1.4044554 1.4634584 1.4952065 1.5166230 1.6748162 1.7028069 1.7174585 1.7266743 1.7333055 1.7511854 1.7950443 1.8526489 1.9022157 1.9142611 1.9352979 1.9756977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2068.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1090.416 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.985 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.14815 0.50000 357 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3166846 -3.3154107 -3.3126007 -3.3113332 -3.3015117 -3.3006047 -1.6886420 -1.6746253 -0.7721400 -0.7020852 -0.5167729 -0.4841918 -0.4768157 -0.4745396 -0.4565967 -0.3570723 -0.2102028 -0.1116248 0.2797412 0.3167013 0.3185826 0.3241601 0.3266158 0.3385797 0.3539857 0.3801728 0.3937533 0.3960906 0.4187131 0.4333367 0.4611861 0.5197978 0.5366796 0.5495736 0.5538323 0.5880858 0.6289112 0.7077107 0.7241260 0.7566245 0.8525492 0.8545108 0.8562930 0.8847955 0.8886271 0.8962712 0.8970683 0.8985272 0.9009414 0.9036350 0.9127928 0.9148556 0.9180195 0.9185678 0.9275838 0.9608157 0.9676592 1.0014239 1.0106395 1.0373034 1.0461149 1.0766571 1.0826246 1.0900129 1.1224056 1.1444387 1.2139972 1.2398468 1.2443022 1.3009028 1.3163824 1.3631593 1.4044077 1.4679297 1.4962000 1.5152655 1.7067489 1.7083050 1.7131122 1.7190652 1.7231006 1.7544168 1.7904576 1.8421274 1.9042293 1.9064736 1.9457274 1.9612267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1074.428 Mflops Seclr4(Backtransform (CPU)) : 0.060 367.711 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.18519 0.00000 358 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167007 -3.3151388 -3.3128805 -3.3113267 -3.3014825 -3.3006284 -1.6877397 -1.6745910 -0.7731669 -0.7101944 -0.5164701 -0.4889209 -0.4783594 -0.4729234 -0.4475196 -0.3568245 -0.2039911 -0.1120996 0.2923307 0.2955327 0.3172267 0.3324739 0.3393736 0.3468979 0.3567968 0.3752790 0.3786722 0.4035797 0.4211433 0.4272217 0.4631421 0.5169561 0.5333602 0.5432190 0.5459965 0.5819091 0.6308706 0.7052245 0.7235671 0.7383004 0.8390735 0.8593350 0.8799255 0.8843039 0.8861551 0.8902051 0.8945956 0.8963989 0.8969154 0.9102976 0.9106024 0.9138821 0.9213388 0.9239419 0.9303279 0.9511774 0.9912493 1.0074256 1.0314042 1.0396465 1.0495453 1.0519547 1.0716112 1.0793147 1.1641074 1.1704751 1.1996978 1.2652819 1.2754901 1.2988119 1.3241406 1.3442916 1.4073553 1.4550380 1.4891838 1.5032610 1.5684233 1.6320694 1.6805167 1.7231839 1.7890195 1.7914908 1.8313601 1.8793621 1.9183107 1.9651417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2050.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1056.241 Mflops Seclr4(Backtransform (CPU)) : 0.050 442.997 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.18519 0.08333 359 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167008 -3.3151391 -3.3128809 -3.3113267 -3.3014826 -3.3006295 -1.6877394 -1.6745917 -0.7731646 -0.7101945 -0.5165638 -0.4887959 -0.4783621 -0.4729952 -0.4475176 -0.3567164 -0.2040764 -0.1120921 0.2912499 0.2968383 0.3175568 0.3323998 0.3388244 0.3456081 0.3561219 0.3767219 0.3791581 0.4033525 0.4212265 0.4274397 0.4631209 0.5170119 0.5333468 0.5434103 0.5460122 0.5821230 0.6308908 0.7047448 0.7231219 0.7395201 0.8397799 0.8585826 0.8789579 0.8844972 0.8861923 0.8902722 0.8945369 0.8969270 0.8974791 0.9101049 0.9109801 0.9135213 0.9204984 0.9235486 0.9305813 0.9516072 0.9902576 1.0080575 1.0240062 1.0451558 1.0486817 1.0550589 1.0716417 1.0790999 1.1585513 1.1775688 1.1944020 1.2521123 1.2907108 1.2979529 1.3230357 1.3459142 1.4065901 1.4474513 1.4870395 1.5141596 1.5756516 1.6342527 1.6802423 1.7251393 1.7806498 1.7986581 1.8315147 1.8807731 1.9130102 1.9572826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1861.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1086.032 Mflops Seclr4(Backtransform (CPU)) : 0.050 442.124 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.18519 0.16667 360 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167005 -3.3151387 -3.3128814 -3.3113269 -3.3014813 -3.3006293 -1.6877377 -1.6745934 -0.7731543 -0.7101934 -0.5168172 -0.4884515 -0.4783692 -0.4731950 -0.4475109 -0.3564204 -0.2043098 -0.1120711 0.2894595 0.2993720 0.3185189 0.3321344 0.3367879 0.3430030 0.3545015 0.3790368 0.3814494 0.4027416 0.4214445 0.4280045 0.4630671 0.5171928 0.5333047 0.5439381 0.5460733 0.5826851 0.6309475 0.7035235 0.7224156 0.7423529 0.8417839 0.8567879 0.8764128 0.8850990 0.8864231 0.8909603 0.8947595 0.8971208 0.8991741 0.9101784 0.9117486 0.9134263 0.9180831 0.9229751 0.9308078 0.9531163 0.9877287 1.0099220 1.0147163 1.0433042 1.0536257 1.0613018 1.0726423 1.0792280 1.1521963 1.1791203 1.1902051 1.2383220 1.2925836 1.3100192 1.3207503 1.3494379 1.4047743 1.4372870 1.4878548 1.5253310 1.5990782 1.6413967 1.6808218 1.7283468 1.7717070 1.8047552 1.8309255 1.8847688 1.8977888 1.9419897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1327.016 Mflops Seclr4(Backtransform (CPU)) : 0.050 450.801 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.14815 0.18519 0.25000 361 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167005 -3.3151390 -3.3128816 -3.3113279 -3.3014819 -3.3006314 -1.6877356 -1.6745960 -0.7731418 -0.7101927 -0.5171564 -0.4879763 -0.4783779 -0.4734806 -0.4475024 -0.3560155 -0.2046301 -0.1120424 0.2877073 0.3025546 0.3200128 0.3313248 0.3329729 0.3411015 0.3525034 0.3803717 0.3854716 0.4018839 0.4217412 0.4286962 0.4629947 0.5174299 0.5332475 0.5445668 0.5462851 0.5833574 0.6310227 0.7019906 0.7223168 0.7454147 0.8446097 0.8546555 0.8728107 0.8854286 0.8863345 0.8922032 0.8953594 0.8972938 0.9004430 0.9100260 0.9120936 0.9129980 0.9158793 0.9224021 0.9304047 0.9557273 0.9844273 1.0065666 1.0128327 1.0408059 1.0568528 1.0642712 1.0760429 1.0827969 1.1465961 1.1623851 1.2022304 1.2272026 1.2850644 1.3149395 1.3263719 1.3516214 1.4028645 1.4363948 1.4900141 1.5290456 1.6345448 1.6549069 1.6845091 1.7281720 1.7646853 1.8076835 1.8247707 1.8782555 1.8910368 1.9292410 1.9897769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2074.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1037.343 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.732 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.18519 0.33333 362 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167000 -3.3151389 -3.3128820 -3.3113281 -3.3014817 -3.3006316 -1.6877333 -1.6745986 -0.7731275 -0.7101910 -0.5174883 -0.4874935 -0.4783848 -0.4737817 -0.4474932 -0.3556094 -0.2049518 -0.1120137 0.2862382 0.3063717 0.3218334 0.3270742 0.3310974 0.3400686 0.3506087 0.3814242 0.3892509 0.4009101 0.4220551 0.4293026 0.4629232 0.5176785 0.5331852 0.5449801 0.5467734 0.5839291 0.6311013 0.7005780 0.7230587 0.7477636 0.8469219 0.8538437 0.8688807 0.8853604 0.8860936 0.8935713 0.8962586 0.8977320 0.9008040 0.9079535 0.9112730 0.9146029 0.9161196 0.9215473 0.9292435 0.9589061 0.9811793 1.0004217 1.0159766 1.0390196 1.0579488 1.0647563 1.0803133 1.0900162 1.1378116 1.1489651 1.2132181 1.2212677 1.2744638 1.3123092 1.3333825 1.3517277 1.4014646 1.4453434 1.4913744 1.5287230 1.6682824 1.6813520 1.6923747 1.7244894 1.7571385 1.8011668 1.8103094 1.8658405 1.8980900 1.9247806 1.9503499 1.9925476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2068.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1082.029 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.985 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.18519 0.41667 363 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166997 -3.3151394 -3.3128810 -3.3113280 -3.3014811 -3.3006326 -1.6877315 -1.6746004 -0.7731168 -0.7101904 -0.5177270 -0.4871333 -0.4783894 -0.4740135 -0.4474868 -0.3553111 -0.2051882 -0.1119929 0.2852548 0.3107866 0.3213368 0.3239088 0.3299447 0.3395326 0.3492550 0.3821369 0.3920056 0.3999884 0.4223039 0.4296949 0.4628727 0.5178577 0.5331390 0.5451440 0.5473182 0.5842726 0.6311575 0.6995903 0.7241566 0.7490157 0.8472284 0.8560099 0.8649869 0.8850745 0.8857433 0.8947268 0.8971204 0.8983942 0.9006263 0.9047385 0.9113948 0.9159207 0.9177159 0.9207041 0.9276339 0.9615439 0.9787090 0.9965516 1.0186162 1.0378316 1.0569684 1.0657055 1.0874510 1.0954217 1.1230014 1.1448558 1.2110644 1.2321573 1.2618064 1.3103246 1.3353817 1.3518352 1.4008575 1.4567974 1.4909288 1.5271616 1.6942034 1.7014833 1.7156099 1.7265796 1.7457733 1.7736234 1.8004792 1.8608330 1.9038129 1.9168399 1.9344024 1.9731320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1237.489 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.18519 0.50000 364 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166993 -3.3151395 -3.3128805 -3.3113287 -3.3014802 -3.3006324 -1.6877309 -1.6746011 -0.7731126 -0.7101897 -0.5178134 -0.4869997 -0.4783911 -0.4741008 -0.4474840 -0.3552017 -0.2052749 -0.1119850 0.2849082 0.3148783 0.3169237 0.3247787 0.3292553 0.3393661 0.3487679 0.3823903 0.3930865 0.3995423 0.4223986 0.4298277 0.4628545 0.5179244 0.5331236 0.5451816 0.5475484 0.5843826 0.6311782 0.6992323 0.7246913 0.7493609 0.8469994 0.8583824 0.8624424 0.8853336 0.8854673 0.8953952 0.8975078 0.8990214 0.9004605 0.9031518 0.9114395 0.9166172 0.9188088 0.9201959 0.9267881 0.9625944 0.9779305 0.9953664 1.0196988 1.0374290 1.0563455 1.0660941 1.0948000 1.0955024 1.1144928 1.1439250 1.2093314 1.2433743 1.2509278 1.3096117 1.3355126 1.3520255 1.4007789 1.4622497 1.4899829 1.5263834 1.7035382 1.7193345 1.7212137 1.7281973 1.7465064 1.7579459 1.7892533 1.8590151 1.9062055 1.9064596 1.9433142 1.9591680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2289.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1098.988 Mflops Seclr4(Backtransform (CPU)) : 0.060 365.536 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.22222 0.00000 365 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166793 -3.3148529 -3.3131759 -3.3113589 -3.3014455 -3.3006624 -1.6866873 -1.6746059 -0.7741788 -0.7189102 -0.5162983 -0.4917211 -0.4797089 -0.4731851 -0.4385938 -0.3551529 -0.1988207 -0.1122327 0.2891486 0.2972993 0.3157149 0.3369972 0.3429536 0.3467434 0.3579366 0.3725331 0.3796885 0.4059862 0.4244230 0.4252186 0.4650467 0.5140146 0.5291536 0.5370071 0.5425214 0.5797234 0.6340249 0.6933538 0.7171734 0.7313913 0.8433713 0.8617228 0.8814616 0.8833871 0.8879957 0.8886782 0.8946630 0.8954162 0.8977028 0.9109353 0.9112698 0.9135893 0.9182630 0.9242886 0.9346116 0.9561165 0.9884831 1.0120870 1.0320491 1.0347776 1.0388024 1.0558521 1.0857233 1.0905769 1.1707584 1.1722770 1.2146731 1.2648312 1.2766280 1.2933620 1.3291394 1.3394092 1.4050688 1.4463320 1.4991674 1.5035900 1.5824991 1.6528746 1.6875193 1.6948937 1.8058370 1.8192240 1.8464144 1.8806347 1.9240018 1.9710588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2026.205 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1312.209 Mflops Seclr4(Backtransform (CPU)) : 0.060 366.260 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.14815 0.22222 0.08333 366 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166790 -3.3148524 -3.3131761 -3.3113589 -3.3014458 -3.3006635 -1.6866869 -1.6746065 -0.7741773 -0.7189092 -0.5163891 -0.4915932 -0.4797112 -0.4732405 -0.4385938 -0.3550938 -0.1988501 -0.1122508 0.2890167 0.2977526 0.3160853 0.3368293 0.3424845 0.3452155 0.3568834 0.3743622 0.3802915 0.4057399 0.4246082 0.4253140 0.4650279 0.5140630 0.5291377 0.5372018 0.5425154 0.5797692 0.6340733 0.6931450 0.7174109 0.7321462 0.8437182 0.8611695 0.8810735 0.8837999 0.8868272 0.8893486 0.8941378 0.8966074 0.8980044 0.9104415 0.9119735 0.9132766 0.9176767 0.9237729 0.9344792 0.9563970 0.9883538 1.0126440 1.0264882 1.0320148 1.0464831 1.0572964 1.0835365 1.0926506 1.1615496 1.1816855 1.2086503 1.2513538 1.2883439 1.2980239 1.3283103 1.3411601 1.4040271 1.4414742 1.4915651 1.5193194 1.5870721 1.6547233 1.6835527 1.7015230 1.8026491 1.8197814 1.8471409 1.8822766 1.9186836 1.9634670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1051.770 Mflops Seclr4(Backtransform (CPU)) : 0.050 439.512 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.22222 0.16667 367 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166787 -3.3148522 -3.3131764 -3.3113592 -3.3014449 -3.3006636 -1.6866854 -1.6746081 -0.7741708 -0.7189097 -0.5166345 -0.4912436 -0.4797158 -0.4733950 -0.4385933 -0.3549323 -0.1989308 -0.1123009 0.2886548 0.2991137 0.3171549 0.3360267 0.3396424 0.3433966 0.3546898 0.3777080 0.3823071 0.4050893 0.4250506 0.4255966 0.4649837 0.5142078 0.5290914 0.5377559 0.5424937 0.5798732 0.6342092 0.6926523 0.7181396 0.7341679 0.8443613 0.8597748 0.8793151 0.8845295 0.8856402 0.8902000 0.8942186 0.8974981 0.8991526 0.9101102 0.9130098 0.9130699 0.9162446 0.9230421 0.9339967 0.9573719 0.9878450 1.0120553 1.0195697 1.0316618 1.0516945 1.0631995 1.0812355 1.0951072 1.1526045 1.1846436 1.2007713 1.2371163 1.2891472 1.3145512 1.3268112 1.3462079 1.4019771 1.4339242 1.4889810 1.5352947 1.6040352 1.6604518 1.6812491 1.7110835 1.7959473 1.8196082 1.8472231 1.8869383 1.9038813 1.9485060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2079.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1058.025 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.262 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.22222 0.25000 368 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166786 -3.3148528 -3.3131772 -3.3113591 -3.3014451 -3.3006654 -1.6866835 -1.6746104 -0.7741632 -0.7189090 -0.5169619 -0.4907669 -0.4797205 -0.4736155 -0.4385927 -0.3547117 -0.1990414 -0.1123697 0.2881492 0.3013796 0.3187518 0.3324484 0.3368387 0.3427584 0.3521976 0.3802294 0.3856197 0.4042756 0.4254679 0.4260655 0.4649229 0.5144029 0.5290263 0.5385168 0.5424992 0.5799265 0.6343845 0.6921017 0.7193861 0.7368265 0.8446209 0.8586999 0.8761161 0.8846936 0.8853101 0.8912541 0.8950352 0.8979585 0.9002150 0.9098436 0.9111709 0.9142713 0.9158546 0.9220975 0.9328547 0.9590528 0.9867748 1.0056591 1.0208556 1.0314756 1.0537523 1.0703702 1.0819269 1.0964926 1.1445579 1.1692879 1.2070413 1.2273000 1.2845358 1.3208169 1.3311617 1.3520063 1.4013337 1.4325044 1.4884046 1.5422575 1.6352886 1.6697384 1.6843685 1.7191588 1.7884800 1.8169945 1.8409441 1.8855581 1.8940730 1.9347290 1.9906060 1.9984404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2205.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1079.618 Mflops Seclr4(Backtransform (CPU)) : 0.050 450.623 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.22222 0.33333 369 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166783 -3.3148529 -3.3131770 -3.3113592 -3.3014445 -3.3006655 -1.6866813 -1.6746128 -0.7741537 -0.7189091 -0.5172803 -0.4902892 -0.4797243 -0.4738467 -0.4385921 -0.3544903 -0.1991525 -0.1124384 0.2876353 0.3045382 0.3201597 0.3273064 0.3353442 0.3423993 0.3499084 0.3819973 0.3887318 0.4036122 0.4257085 0.4265961 0.4648698 0.5146078 0.5289610 0.5392707 0.5425666 0.5798821 0.6345623 0.6916557 0.7209907 0.7393931 0.8437217 0.8593104 0.8727720 0.8836801 0.8855986 0.8925382 0.8961403 0.8986023 0.9005473 0.9072595 0.9104803 0.9155645 0.9177144 0.9211528 0.9309794 0.9610852 0.9856384 0.9989292 1.0247171 1.0316136 1.0550181 1.0745378 1.0869196 1.0972581 1.1351201 1.1544734 1.2076497 1.2293596 1.2763656 1.3193698 1.3375562 1.3544324 1.4018698 1.4405525 1.4869280 1.5433099 1.6740927 1.6796029 1.6955603 1.7253346 1.7789259 1.8109230 1.8221068 1.8733815 1.9019768 1.9282816 1.9566660 1.9841059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1084.002 Mflops Seclr4(Backtransform (CPU)) : 0.050 454.193 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.22222 0.41667 370 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166783 -3.3148531 -3.3131775 -3.3113594 -3.3014446 -3.3006661 -1.6866797 -1.6746145 -0.7741469 -0.7189095 -0.5175085 -0.4899384 -0.4797257 -0.4740239 -0.4385915 -0.3543283 -0.1992342 -0.1124888 0.2872533 0.3085288 0.3181567 0.3256112 0.3337361 0.3422240 0.3483185 0.3831974 0.3906131 0.4033025 0.4258011 0.4269893 0.4648392 0.5147553 0.5289118 0.5397896 0.5426757 0.5797837 0.6346850 0.6913747 0.7224474 0.7411722 0.8423350 0.8613659 0.8694367 0.8826374 0.8854685 0.8935535 0.8973003 0.8991201 0.8999618 0.9044293 0.9103837 0.9166124 0.9201008 0.9205346 0.9283658 0.9623402 0.9855480 0.9939103 1.0283097 1.0316809 1.0557273 1.0767134 1.0938898 1.0986142 1.1213360 1.1477137 1.2032451 1.2403400 1.2657888 1.3180699 1.3405651 1.3543612 1.4020492 1.4533777 1.4831057 1.5425042 1.6854713 1.7105562 1.7169603 1.7330737 1.7645440 1.7914232 1.8041609 1.8678641 1.9081942 1.9248907 1.9368063 1.9690093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1286.313 Mflops Seclr4(Backtransform (CPU)) : 0.050 457.776 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.14815 0.22222 0.50000 371 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166798 -3.3148538 -3.3131769 -3.3113598 -3.3014447 -3.3006674 -1.6866792 -1.6746151 -0.7741442 -0.7189110 -0.5175909 -0.4898095 -0.4797263 -0.4740904 -0.4385921 -0.3542693 -0.1992643 -0.1125076 0.2871097 0.3126883 0.3138524 0.3262160 0.3328097 0.3421755 0.3477568 0.3836396 0.3911894 0.4032510 0.4258209 0.4271339 0.4648262 0.5148075 0.5288910 0.5399652 0.5427372 0.5797313 0.6347277 0.6912687 0.7230499 0.7417992 0.8417875 0.8629501 0.8672455 0.8821429 0.8856050 0.8937526 0.8980077 0.8990551 0.8998511 0.9030514 0.9102849 0.9171298 0.9196033 0.9223287 0.9265571 0.9626622 0.9862503 0.9917187 1.0301181 1.0311954 1.0559250 1.0774095 1.0966140 1.1050514 1.1093588 1.1461723 1.2013689 1.2503039 1.2562077 1.3175955 1.3413672 1.3541020 1.4020628 1.4608548 1.4795065 1.5420232 1.6874579 1.7252296 1.7327398 1.7486706 1.7576256 1.7634079 1.7976042 1.8661545 1.9110937 1.9172302 1.9394392 1.9603875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2239.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1081.681 Mflops Seclr4(Backtransform (CPU)) : 0.050 443.743 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.25926 0.00000 372 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166212 -3.3145558 -3.3134834 -3.3114269 -3.3014033 -3.3007029 -1.6855279 -1.6746809 -0.7751428 -0.7277940 -0.5151255 -0.4939758 -0.4810520 -0.4738372 -0.4300599 -0.3548393 -0.1925201 -0.1127532 0.2856823 0.2934173 0.3194178 0.3411995 0.3474211 0.3475956 0.3585513 0.3696291 0.3815640 0.4087712 0.4222515 0.4294260 0.4667350 0.5093125 0.5244388 0.5323192 0.5393509 0.5762982 0.6377437 0.6831928 0.7109160 0.7247083 0.8455328 0.8664872 0.8807198 0.8830384 0.8863179 0.8904187 0.8924169 0.8956925 0.8989104 0.9113090 0.9116651 0.9133315 0.9158278 0.9249067 0.9387947 0.9585972 0.9847025 1.0129654 1.0168712 1.0372732 1.0415280 1.0588997 1.0996979 1.1025013 1.1701791 1.1805114 1.2358997 1.2623461 1.2794871 1.2862783 1.3328330 1.3384801 1.4040679 1.4389368 1.5053928 1.5097407 1.5971098 1.6599815 1.6774094 1.6976982 1.8120370 1.8518504 1.8735540 1.8842511 1.9190188 1.9727463 1.9989596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5673.041 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1791.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 1479.924 Mflops Seclr4(Backtransform (CPU)) : 0.050 436.041 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.25926 0.08333 373 MATRIX SIZE 1007 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166213 -3.3145554 -3.3134831 -3.3114266 -3.3014029 -3.3007031 -1.6855274 -1.6746814 -0.7751413 -0.7277938 -0.5152106 -0.4938488 -0.4810536 -0.4738759 -0.4300652 -0.3548187 -0.1925025 -0.1127896 0.2854282 0.2940186 0.3197484 0.3405801 0.3459772 0.3472871 0.3575542 0.3718939 0.3819404 0.4084534 0.4223107 0.4296533 0.4667314 0.5093805 0.5244237 0.5324947 0.5393206 0.5762041 0.6378292 0.6832327 0.7114192 0.7252507 0.8455010 0.8659152 0.8807703 0.8832476 0.8859041 0.8902500 0.8923582 0.8966060 0.8993116 0.9107174 0.9123745 0.9134160 0.9155222 0.9244402 0.9383853 0.9587082 0.9855456 1.0122670 1.0168760 1.0324125 1.0480634 1.0595845 1.0943834 1.1074855 1.1632377 1.1864246 1.2267293 1.2530023 1.2806110 1.3010594 1.3321085 1.3404161 1.4031341 1.4364918 1.4971843 1.5250953 1.5997201 1.6600197 1.6789855 1.7010583 1.8112319 1.8474665 1.8745278 1.8863237 1.9156501 1.9653808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2198.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1059.861 Mflops Seclr4(Backtransform (CPU)) : 0.060 370.519 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.25926 0.16667 374 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166215 -3.3145556 -3.3134839 -3.3114266 -3.3014032 -3.3007031 -1.6855261 -1.6746829 -0.7751386 -0.7277958 -0.5154402 -0.4935050 -0.4810590 -0.4739848 -0.4300818 -0.3547632 -0.1924539 -0.1128902 0.2848818 0.2955878 0.3206648 0.3377622 0.3434465 0.3469605 0.3556803 0.3761384 0.3831532 0.4076688 0.4223773 0.4302646 0.4667220 0.5095587 0.5243725 0.5329701 0.5392453 0.5759136 0.6380614 0.6833609 0.7127932 0.7267751 0.8450598 0.8646709 0.8801403 0.8834369 0.8848329 0.8900624 0.8926923 0.8977085 0.8998909 0.9100212 0.9124164 0.9136310 0.9148680 0.9235256 0.9373052 0.9592282 0.9870461 1.0090207 1.0175063 1.0296844 1.0542210 1.0626906 1.0894366 1.1118763 1.1532704 1.1893542 1.2117277 1.2408717 1.2843834 1.3170015 1.3303199 1.3488641 1.4015317 1.4324271 1.4923322 1.5437669 1.6102400 1.6608681 1.6844779 1.7095864 1.8090318 1.8376066 1.8716917 1.8918346 1.9071328 1.9524340 1.9945370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4891.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2185.625 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1045.541 Mflops Seclr4(Backtransform (CPU)) : 0.070 319.968 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.25926 0.25000 375 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166210 -3.3145555 -3.3134842 -3.3114268 -3.3014030 -3.3007040 -1.6855243 -1.6746849 -0.7751352 -0.7277961 -0.5157436 -0.4930391 -0.4810652 -0.4741398 -0.4301032 -0.3546876 -0.1923871 -0.1130276 0.2843635 0.2977457 0.3218724 0.3330092 0.3418364 0.3466177 0.3536224 0.3797222 0.3852380 0.4068539 0.4222583 0.4310917 0.4667178 0.5098046 0.5243023 0.5336556 0.5391588 0.5754530 0.6383709 0.6835987 0.7147258 0.7289986 0.8440058 0.8639544 0.8780793 0.8825190 0.8853140 0.8906898 0.8938864 0.8984333 0.9002344 0.9093218 0.9106162 0.9150026 0.9154735 0.9226218 0.9356805 0.9603099 0.9878740 1.0039460 1.0195941 1.0309871 1.0558657 1.0690780 1.0881533 1.1134145 1.1442342 1.1764438 1.2061802 1.2358866 1.2840044 1.3241175 1.3286619 1.3618214 1.4025841 1.4317926 1.4892266 1.5544671 1.6342665 1.6636185 1.6949226 1.7202335 1.8060155 1.8245203 1.8585246 1.8939396 1.9025733 1.9427485 1.9774711 1.9943330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2205.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1316.106 Mflops Seclr4(Backtransform (CPU)) : 0.050 450.623 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.25926 0.33333 376 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166213 -3.3145556 -3.3134844 -3.3114270 -3.3014027 -3.3007045 -1.6855223 -1.6746870 -0.7751304 -0.7277987 -0.5160378 -0.4925769 -0.4810706 -0.4743027 -0.4301249 -0.3546122 -0.1923199 -0.1131655 0.2840113 0.3001743 0.3222020 0.3294152 0.3401179 0.3464049 0.3517894 0.3820990 0.3873590 0.4065025 0.4218676 0.4319101 0.4667272 0.5100488 0.5242331 0.5343663 0.5390832 0.5749182 0.6386724 0.6838894 0.7167522 0.7314032 0.8421895 0.8642457 0.8753956 0.8810211 0.8856110 0.8915243 0.8952609 0.8992067 0.9003033 0.9067369 0.9099481 0.9157165 0.9176344 0.9220038 0.9334484 0.9610691 0.9881186 0.9988655 1.0225300 1.0343042 1.0550138 1.0758669 1.0908938 1.1109841 1.1363984 1.1605250 1.2004921 1.2407630 1.2789087 1.3251530 1.3295689 1.3686816 1.4066000 1.4388653 1.4853139 1.5569345 1.6670778 1.6695261 1.7107204 1.7309277 1.7997708 1.8084199 1.8379744 1.8824573 1.9102475 1.9397691 1.9540211 1.9771058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1127.712 Mflops Seclr4(Backtransform (CPU)) : 0.050 454.193 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.25926 0.41667 377 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166216 -3.3145565 -3.3134843 -3.3114270 -3.3014029 -3.3007052 -1.6855209 -1.6746885 -0.7751270 -0.7278005 -0.5162476 -0.4922400 -0.4810737 -0.4744273 -0.4301405 -0.3545568 -0.1922706 -0.1132671 0.2838314 0.3024017 0.3202047 0.3293791 0.3381234 0.3463422 0.3505903 0.3836608 0.3884375 0.4067207 0.4213612 0.4325069 0.4667353 0.5102280 0.5241820 0.5349019 0.5390439 0.5744754 0.6388843 0.6841154 0.7183218 0.7332765 0.8404411 0.8655834 0.8726155 0.8797642 0.8856963 0.8922422 0.8967906 0.8993734 0.8999857 0.9043345 0.9097252 0.9166247 0.9188675 0.9230542 0.9305574 0.9610320 0.9891748 0.9946957 1.0249352 1.0382622 1.0530986 1.0829867 1.0952809 1.1051521 1.1280604 1.1517235 1.1951237 1.2501162 1.2706581 1.3244286 1.3311641 1.3700320 1.4089486 1.4528362 1.4786079 1.5563825 1.6712568 1.7058798 1.7314701 1.7405484 1.7815665 1.7898530 1.8226765 1.8704493 1.9169952 1.9347663 1.9409851 1.9677909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3930.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1096.856 Mflops Seclr4(Backtransform (CPU)) : 0.050 457.776 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.25926 0.50000 378 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166220 -3.3145573 -3.3134855 -3.3114271 -3.3014028 -3.3007062 -1.6855204 -1.6746891 -0.7751256 -0.7278018 -0.5163232 -0.4921171 -0.4810749 -0.4744741 -0.4301467 -0.3545369 -0.1922525 -0.1133049 0.2837790 0.3034190 0.3188772 0.3301381 0.3370062 0.3463417 0.3501839 0.3842755 0.3886426 0.4069409 0.4211147 0.4327207 0.4667387 0.5102902 0.5241620 0.5350964 0.5390331 0.5743037 0.6389604 0.6841982 0.7189157 0.7339904 0.8396478 0.8665434 0.8711808 0.8792045 0.8858047 0.8924270 0.8980569 0.8983520 0.9004570 0.9031056 0.9096006 0.9171327 0.9187381 0.9249210 0.9282884 0.9608161 0.9912508 0.9917345 1.0258227 1.0402190 1.0518640 1.0881494 1.0963587 1.1016484 1.1233132 1.1496305 1.1930848 1.2593119 1.2619258 1.3241119 1.3317204 1.3700528 1.4095112 1.4652150 1.4697130 1.5559177 1.6727187 1.7275128 1.7449595 1.7533253 1.7643172 1.7690351 1.8188187 1.8651913 1.9196854 1.9280703 1.9411413 1.9661639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2159.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1132.714 Mflops Seclr4(Backtransform (CPU)) : 0.050 445.503 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.29630 0.00000 379 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165289 -3.3142520 -3.3137980 -3.3115296 -3.3013567 -3.3007474 -1.6842976 -1.6748378 -0.7759266 -0.7364691 -0.5131655 -0.4954317 -0.4825171 -0.4749202 -0.4219551 -0.3559978 -0.1851921 -0.1138683 0.2818335 0.2865439 0.3255591 0.3431180 0.3509991 0.3528596 0.3592550 0.3673533 0.3838147 0.4118638 0.4200745 0.4340837 0.4679766 0.5033319 0.5194938 0.5290144 0.5362835 0.5714981 0.6417358 0.6754352 0.7054417 0.7181963 0.8469667 0.8715583 0.8789085 0.8819761 0.8840057 0.8901189 0.8934364 0.8958630 0.8998370 0.9104399 0.9115688 0.9132769 0.9151828 0.9253278 0.9424720 0.9578258 0.9816737 1.0031313 1.0135233 1.0327312 1.0506979 1.0630505 1.1111485 1.1127434 1.1654385 1.1938681 1.2548421 1.2620960 1.2819869 1.2843839 1.3349465 1.3406979 1.4047295 1.4322982 1.5082652 1.5226247 1.6111601 1.6314445 1.6933381 1.7094365 1.8173306 1.8812678 1.8841194 1.8897856 1.9193433 1.9620839 1.9884373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5706.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1834.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1061.751 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.054 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.29630 0.08333 380 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165285 -3.3142521 -3.3137981 -3.3115296 -3.3013562 -3.3007468 -1.6842971 -1.6748383 -0.7759263 -0.7364695 -0.5132426 -0.4953094 -0.4825205 -0.4749425 -0.4219701 -0.3560051 -0.1851386 -0.1139125 0.2810573 0.2874359 0.3259821 0.3417630 0.3498801 0.3530087 0.3587158 0.3696079 0.3839064 0.4113990 0.4200724 0.4344434 0.4679726 0.5034200 0.5194786 0.5291526 0.5362485 0.5713172 0.6418507 0.6756097 0.7058596 0.7187174 0.8467380 0.8707616 0.8793387 0.8819452 0.8840669 0.8904920 0.8923231 0.8967431 0.9001710 0.9103461 0.9118925 0.9131087 0.9151324 0.9251180 0.9416861 0.9581741 0.9831211 1.0040207 1.0113749 1.0335227 1.0521584 1.0636425 1.1041539 1.1191804 1.1615358 1.1957657 1.2376520 1.2629299 1.2752398 1.3049205 1.3343208 1.3428586 1.4043298 1.4314792 1.5049878 1.5319243 1.6124849 1.6334448 1.6945231 1.7116061 1.8163619 1.8724900 1.8838861 1.8949302 1.9194955 1.9548716 1.9895441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 1494.754 Mflops Seclr4(Backtransform (CPU)) : 0.070 319.475 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.14815 0.29630 0.16667 381 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165284 -3.3142521 -3.3137984 -3.3115302 -3.3013562 -3.3007472 -1.6842959 -1.6748396 -0.7759262 -0.7364717 -0.5134494 -0.4949794 -0.4825302 -0.4750056 -0.4220106 -0.3560258 -0.1849923 -0.1140343 0.2796928 0.2891035 0.3271381 0.3382924 0.3484621 0.3527054 0.3575984 0.3741811 0.3842389 0.4103036 0.4199025 0.4353841 0.4679647 0.5036485 0.5194293 0.5295398 0.5361423 0.5707932 0.6421577 0.6760937 0.7070617 0.7201406 0.8460028 0.8691806 0.8797023 0.8813181 0.8841538 0.8909057 0.8912111 0.8976575 0.9007133 0.9095736 0.9117558 0.9127655 0.9150825 0.9241825 0.9398295 0.9590586 0.9861207 1.0059405 1.0075184 1.0348034 1.0555757 1.0651663 1.0975526 1.1247357 1.1531891 1.1951218 1.2168265 1.2514233 1.2844700 1.3178808 1.3326304 1.3547177 1.4039995 1.4303132 1.5006765 1.5493589 1.6184754 1.6386492 1.6988331 1.7176310 1.8137631 1.8577327 1.8791943 1.9017618 1.9151298 1.9466225 1.9845779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1038.886 Mflops Seclr4(Backtransform (CPU)) : 0.050 455.087 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.29630 0.25000 382 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165293 -3.3142524 -3.3137987 -3.3115298 -3.3013569 -3.3007479 -1.6842944 -1.6748413 -0.7759266 -0.7364761 -0.5137222 -0.4945346 -0.4825425 -0.4750965 -0.4220665 -0.3560546 -0.1847914 -0.1142024 0.2785435 0.2906351 0.3286267 0.3346033 0.3470804 0.3521738 0.3562615 0.3786344 0.3848901 0.4092605 0.4192918 0.4366181 0.4679693 0.5039601 0.5193627 0.5300919 0.5360113 0.5700378 0.6425716 0.6767731 0.7088258 0.7221182 0.8445110 0.8680044 0.8789614 0.8800079 0.8844692 0.8904575 0.8927387 0.8983749 0.9009732 0.9085884 0.9102310 0.9138483 0.9157484 0.9236714 0.9376385 0.9599181 0.9885441 1.0017495 1.0112436 1.0364030 1.0581774 1.0678561 1.0939904 1.1277164 1.1444217 1.1818223 1.2043880 1.2483268 1.2884350 1.3207973 1.3306477 1.3724974 1.4066640 1.4313057 1.4962591 1.5629373 1.6353821 1.6455360 1.7076926 1.7265251 1.8101332 1.8395064 1.8663415 1.9012120 1.9114977 1.9478957 1.9686843 1.9953469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2211.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1050.009 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.538 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.29630 0.33333 383 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165292 -3.3142520 -3.3137986 -3.3115293 -3.3013558 -3.3007484 -1.6842927 -1.6748431 -0.7759260 -0.7364787 -0.5139843 -0.4940954 -0.4825543 -0.4751924 -0.4221208 -0.3560832 -0.1845887 -0.1143714 0.2778075 0.2916825 0.3290078 0.3331749 0.3452111 0.3518208 0.3550551 0.3818610 0.3857090 0.4089849 0.4181342 0.4377993 0.4679877 0.5042668 0.5192966 0.5306936 0.5358926 0.5692317 0.6429782 0.6774454 0.7107449 0.7241194 0.8428196 0.8677864 0.8771513 0.8785882 0.8850555 0.8908143 0.8945616 0.8992689 0.9011274 0.9065646 0.9095527 0.9150803 0.9166947 0.9241920 0.9355924 0.9598078 0.9902162 0.9981279 1.0160371 1.0394677 1.0578614 1.0718007 1.0942710 1.1254180 1.1385468 1.1649823 1.1962612 1.2519475 1.2869544 1.3220316 1.3290354 1.3816591 1.4144963 1.4378396 1.4907040 1.5674324 1.6524985 1.6651848 1.7217005 1.7366893 1.8037541 1.8171365 1.8498045 1.8857130 1.9210348 1.9434612 1.9578667 1.9779766 1.9996149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1252.228 Mflops Seclr4(Backtransform (CPU)) : 0.070 328.756 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.29630 0.41667 384 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165294 -3.3142524 -3.3137991 -3.3115293 -3.3013560 -3.3007493 -1.6842914 -1.6748445 -0.7759256 -0.7364824 -0.5141704 -0.4937771 -0.4825627 -0.4752666 -0.4221608 -0.3561047 -0.1844397 -0.1144967 0.2774507 0.2921945 0.3278512 0.3345743 0.3430048 0.3517440 0.3542463 0.3838248 0.3860902 0.4096915 0.4166433 0.4386319 0.4680089 0.5044905 0.5192445 0.5311562 0.5358021 0.5686024 0.6432648 0.6779335 0.7122526 0.7255892 0.8413521 0.8682824 0.8752277 0.8772475 0.8852677 0.8912459 0.8963496 0.8993850 0.9012568 0.9046498 0.9091365 0.9159789 0.9169410 0.9257387 0.9331685 0.9588589 0.9916838 0.9954779 1.0196663 1.0437161 1.0550665 1.0757646 1.0975168 1.1176041 1.1353650 1.1548597 1.1904489 1.2576367 1.2825187 1.3231031 1.3280318 1.3833803 1.4198922 1.4514966 1.4828735 1.5672942 1.6577938 1.7006280 1.7387125 1.7465953 1.7842521 1.7954316 1.8411122 1.8701069 1.9252857 1.9314309 1.9617498 1.9692538 1.9880183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1096.856 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.815 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.29630 0.50000 385 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165297 -3.3142524 -3.3138002 -3.3115295 -3.3013561 -3.3007501 -1.6842910 -1.6748450 -0.7759251 -0.7364838 -0.5142374 -0.4936613 -0.4825657 -0.4752945 -0.4221756 -0.3561128 -0.1843849 -0.1145430 0.2773531 0.2923282 0.3273348 0.3356395 0.3417603 0.3517685 0.3539549 0.3846870 0.3859481 0.4103457 0.4157784 0.4389299 0.4680176 0.5045710 0.5192243 0.5313281 0.5357688 0.5683644 0.6433706 0.6781124 0.7128269 0.7261320 0.8407793 0.8686265 0.8743429 0.8767195 0.8853422 0.8913580 0.8972054 0.8988743 0.9015700 0.9035561 0.9090552 0.9166923 0.9167674 0.9271691 0.9313077 0.9582882 0.9927200 0.9942567 1.0210551 1.0468327 1.0524831 1.0775296 1.1008682 1.1118573 1.1335665 1.1523227 1.1883364 1.2607891 1.2797434 1.3235370 1.3276838 1.3834602 1.4212864 1.4617935 1.4758032 1.5668252 1.6597762 1.7248251 1.7460575 1.7572803 1.7620632 1.7825541 1.8410913 1.8618763 1.9207015 1.9323785 1.9616711 1.9724182 1.9802809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4877.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2179.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1083.802 Mflops Seclr4(Backtransform (CPU)) : 0.060 368.323 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.33333 0.00000 386 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164020 -3.3141153 -3.3139454 -3.3116649 -3.3013051 -3.3007955 -1.6830342 -1.6750973 -0.7763823 -0.7446290 -0.5106248 -0.4960087 -0.4841644 -0.4764599 -0.4142309 -0.3585769 -0.1770367 -0.1157978 0.2776451 0.2792410 0.3314310 0.3430678 0.3561028 0.3585560 0.3606665 0.3667431 0.3862822 0.4152695 0.4178687 0.4387090 0.4685431 0.4967702 0.5147529 0.5265413 0.5332987 0.5654659 0.6458323 0.6701155 0.7011217 0.7120896 0.8483345 0.8762204 0.8764265 0.8799217 0.8819954 0.8895604 0.8955461 0.8960626 0.9009782 0.9090164 0.9118291 0.9129683 0.9157753 0.9261520 0.9453161 0.9540625 0.9802483 0.9943161 1.0126240 1.0251710 1.0612011 1.0687672 1.1189135 1.1191849 1.1607331 1.2087521 1.2447374 1.2815124 1.2841007 1.2974213 1.3352841 1.3451661 1.4080933 1.4255114 1.5103609 1.5391243 1.6052431 1.6228200 1.7065957 1.7214939 1.8218158 1.8511727 1.8872925 1.9052861 1.9452365 1.9538401 1.9831054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1884.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1212.203 Mflops Seclr4(Backtransform (CPU)) : 0.060 371.252 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.33333 0.08333 387 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164024 -3.3141155 -3.3139454 -3.3116651 -3.3013058 -3.3007953 -1.6830338 -1.6750977 -0.7763827 -0.7446303 -0.5106924 -0.4958942 -0.4841703 -0.4764666 -0.4142567 -0.3586031 -0.1769599 -0.1158387 0.2760322 0.2805812 0.3320262 0.3417735 0.3548728 0.3592586 0.3611882 0.3680147 0.3861077 0.4143279 0.4181197 0.4392202 0.4685078 0.4968676 0.5147412 0.5266385 0.5332700 0.5652716 0.6459420 0.6703145 0.7012780 0.7126704 0.8480429 0.8737426 0.8785645 0.8798316 0.8821134 0.8898998 0.8941158 0.8970317 0.9011780 0.9089842 0.9118470 0.9127003 0.9155889 0.9257871 0.9437383 0.9555094 0.9816667 0.9954384 1.0098846 1.0276956 1.0608119 1.0695377 1.1113957 1.1259078 1.1581536 1.2077206 1.2372667 1.2645998 1.2936315 1.3101135 1.3346060 1.3479409 1.4083676 1.4256065 1.5119952 1.5424740 1.6079451 1.6242540 1.7068818 1.7230446 1.8202474 1.8495659 1.8881056 1.9034925 1.9396924 1.9520807 1.9838471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1066.163 Mflops Seclr4(Backtransform (CPU)) : 0.060 371.986 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.33333 0.16667 388 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164024 -3.3141155 -3.3139455 -3.3116652 -3.3013049 -3.3007958 -1.6830328 -1.6750987 -0.7763846 -0.7446342 -0.5108731 -0.4955847 -0.4841864 -0.4764852 -0.4143261 -0.3586743 -0.1767490 -0.1159513 0.2739449 0.2818683 0.3336691 0.3391580 0.3536291 0.3587508 0.3615362 0.3720216 0.3856501 0.4124606 0.4181282 0.4405710 0.4683987 0.4971219 0.5146988 0.5269228 0.5332183 0.5647249 0.6462504 0.6708493 0.7018413 0.7141385 0.8473447 0.8714443 0.8788618 0.8802856 0.8825851 0.8907967 0.8923997 0.8978232 0.9017589 0.9086678 0.9114398 0.9125891 0.9155140 0.9255541 0.9409993 0.9578218 0.9848271 0.9987491 1.0053514 1.0317161 1.0601424 1.0713657 1.1042231 1.1314778 1.1516850 1.2002966 1.2213488 1.2561471 1.2995181 1.3197370 1.3329127 1.3624023 1.4096210 1.4261354 1.5129557 1.5534241 1.6159706 1.6287489 1.7087578 1.7274122 1.8162482 1.8445956 1.8853686 1.9028175 1.9209666 1.9557559 1.9824830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1376.357 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.289 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.33333 0.25000 389 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164023 -3.3141160 -3.3139448 -3.3116658 -3.3013056 -3.3007958 -1.6830315 -1.6751002 -0.7763888 -0.7446398 -0.5111096 -0.4951695 -0.4842081 -0.4765144 -0.4144199 -0.3587725 -0.1764590 -0.1161070 0.2722331 0.2823494 0.3357850 0.3372302 0.3523252 0.3579309 0.3608911 0.3770237 0.3850464 0.4106373 0.4174332 0.4423086 0.4682581 0.4974629 0.5146374 0.5273220 0.5331650 0.5639401 0.6466768 0.6715650 0.7028997 0.7159046 0.8462241 0.8699411 0.8778761 0.8800562 0.8831933 0.8911834 0.8925579 0.8983959 0.9020628 0.9081897 0.9101312 0.9131863 0.9156632 0.9256919 0.9388185 0.9591440 0.9880285 1.0000765 1.0053411 1.0351269 1.0593844 1.0732919 1.0991999 1.1355202 1.1435824 1.1829558 1.2091525 1.2555989 1.3040221 1.3191072 1.3309589 1.3827787 1.4137492 1.4282666 1.5102695 1.5668442 1.6284548 1.6389666 1.7142943 1.7339834 1.8108196 1.8348132 1.8731269 1.8984555 1.9102995 1.9568214 1.9767781 1.9909521 1.9955247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2178.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1048.299 Mflops Seclr4(Backtransform (CPU)) : 0.050 458.450 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.33333 0.33333 390 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164025 -3.3141166 -3.3139447 -3.3116656 -3.3013054 -3.3007967 -1.6830301 -1.6751017 -0.7763913 -0.7446458 -0.5113357 -0.4947614 -0.4842293 -0.4765473 -0.4145138 -0.3588705 -0.1761669 -0.1162654 0.2710874 0.2821027 0.3357736 0.3388261 0.3504337 0.3574689 0.3599546 0.3813513 0.3844482 0.4095489 0.4160621 0.4439505 0.4681198 0.4977919 0.5145751 0.5277437 0.5331392 0.5631108 0.6471102 0.6722627 0.7042779 0.7173829 0.8451367 0.8693410 0.8766371 0.8788087 0.8837418 0.8908264 0.8945897 0.8991483 0.9021542 0.9068417 0.9092167 0.9139480 0.9159674 0.9265464 0.9371928 0.9587568 0.9909055 0.9974054 1.0109630 1.0384368 1.0588114 1.0742812 1.0974250 1.1339345 1.1388614 1.1651030 1.2003241 1.2583422 1.3054685 1.3172020 1.3293530 1.3933868 1.4231299 1.4355658 1.5046495 1.5741723 1.6390916 1.6627510 1.7242407 1.7418110 1.8035456 1.8164502 1.8589066 1.8837133 1.9119220 1.9477310 1.9741811 1.9767005 1.9857723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2153.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1073.769 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.303 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.33333 0.41667 391 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164031 -3.3141172 -3.3139452 -3.3116658 -3.3013055 -3.3007969 -1.6830290 -1.6751028 -0.7763932 -0.7446496 -0.5114952 -0.4944664 -0.4842452 -0.4765735 -0.4145826 -0.3589425 -0.1759516 -0.1163833 0.2704979 0.2815737 0.3357963 0.3410239 0.3482365 0.3575278 0.3590792 0.3835906 0.3845318 0.4095783 0.4143222 0.4451049 0.4680196 0.4980286 0.5145262 0.5280607 0.5331387 0.5624737 0.6474286 0.6727619 0.7055099 0.7182491 0.8444520 0.8692787 0.8755119 0.8775374 0.8842054 0.8907771 0.8963594 0.8995497 0.9023418 0.9051110 0.9086969 0.9142862 0.9159867 0.9280818 0.9358680 0.9571850 0.9933822 0.9955822 1.0153450 1.0419856 1.0576901 1.0743919 1.0987241 1.1258843 1.1378924 1.1549702 1.1945413 1.2612189 1.3040514 1.3169533 1.3283299 1.3955646 1.4282966 1.4509145 1.4968589 1.5756734 1.6464910 1.6948761 1.7348285 1.7516037 1.7849123 1.7964588 1.8536551 1.8703018 1.9070222 1.9446163 1.9591751 1.9735660 1.9869577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 1505.260 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.815 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.33333 0.50000 392 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164036 -3.3141171 -3.3139459 -3.3116658 -3.3013052 -3.3007977 -1.6830287 -1.6751032 -0.7763936 -0.7446512 -0.5115524 -0.4943592 -0.4842507 -0.4765837 -0.4146078 -0.3589692 -0.1758726 -0.1164265 0.2703301 0.2813127 0.3359582 0.3421178 0.3470278 0.3577564 0.3585992 0.3835535 0.3853248 0.4100471 0.4132595 0.4455217 0.4679827 0.4981134 0.5145065 0.5281748 0.5331437 0.5622323 0.6475436 0.6729483 0.7060182 0.7185191 0.8442229 0.8693580 0.8751171 0.8769302 0.8843899 0.8907583 0.8970645 0.8992282 0.9030572 0.9037950 0.9087042 0.9145617 0.9161054 0.9288702 0.9350949 0.9563678 0.9946241 0.9946828 1.0169968 1.0439116 1.0567385 1.0743212 1.1004030 1.1213800 1.1364568 1.1528205 1.1925113 1.2624189 1.3030208 1.3171125 1.3279885 1.3958062 1.4296444 1.4599079 1.4915869 1.5755984 1.6493396 1.7155782 1.7409014 1.7580008 1.7653577 1.7876787 1.8581507 1.8597021 1.9033901 1.9475308 1.9508559 1.9718531 1.9887412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2146.460 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1090.266 Mflops Seclr4(Backtransform (CPU)) : 0.070 320.603 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.37037 0.00000 393 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3162426 -3.3144310 -3.3136381 -3.3118324 -3.3012512 -3.3008476 -1.6817753 -1.6754767 -0.7763512 -0.7520418 -0.5076983 -0.4957728 -0.4859847 -0.4784396 -0.4068058 -0.3624104 -0.1683323 -0.1187459 0.2727184 0.2733339 0.3358639 0.3424005 0.3601918 0.3612334 0.3639578 0.3707573 0.3889472 0.4155500 0.4190287 0.4425527 0.4684656 0.4902151 0.5107754 0.5239370 0.5310676 0.5586433 0.6498744 0.6668198 0.6980433 0.7066593 0.8499205 0.8724643 0.8780787 0.8801387 0.8808122 0.8896424 0.8962370 0.8971394 0.9018409 0.9077071 0.9116789 0.9130352 0.9158433 0.9266938 0.9472788 0.9485036 0.9806148 0.9888351 1.0115346 1.0165027 1.0723030 1.0753680 1.1201596 1.1225120 1.1589580 1.2143958 1.2448322 1.2834780 1.2909204 1.3229799 1.3357918 1.3511482 1.4145104 1.4182033 1.5082976 1.5591137 1.5893762 1.6297683 1.7141609 1.7325726 1.7979355 1.8374266 1.8802760 1.9024020 1.9344133 1.9847201 1.9889499 1.9953013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1919.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1079.618 Mflops Seclr4(Backtransform (CPU)) : 0.050 450.623 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.37037 0.08333 394 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3162425 -3.3144313 -3.3136386 -3.3118319 -3.3012516 -3.3008475 -1.6817749 -1.6754770 -0.7763525 -0.7520436 -0.5077554 -0.4956689 -0.4859930 -0.4784314 -0.4068414 -0.3624484 -0.1682434 -0.1187730 0.2708097 0.2745524 0.3366273 0.3416844 0.3589123 0.3636082 0.3644085 0.3704769 0.3885595 0.4146652 0.4190199 0.4432572 0.4683310 0.4903110 0.5107625 0.5239752 0.5311102 0.5584994 0.6499437 0.6669504 0.6978891 0.7072888 0.8497352 0.8718085 0.8777277 0.8802918 0.8815617 0.8899716 0.8953429 0.8973005 0.9020372 0.9076174 0.9117575 0.9128496 0.9157433 0.9266773 0.9436883 0.9522665 0.9814931 0.9901647 1.0083444 1.0196061 1.0711457 1.0764211 1.1147620 1.1270209 1.1566461 1.2101092 1.2436500 1.2660543 1.3048956 1.3273634 1.3343913 1.3552574 1.4141500 1.4199949 1.5122379 1.5592238 1.5934154 1.6309208 1.7134540 1.7336301 1.7971280 1.8358352 1.8824937 1.9003712 1.9272450 1.9838170 1.9891101 1.9952269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1086.032 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.005 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.37037 0.16667 395 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3162431 -3.3144312 -3.3136384 -3.3118324 -3.3012508 -3.3008480 -1.6817741 -1.6754777 -0.7763561 -0.7520494 -0.5079077 -0.4953879 -0.4860158 -0.4784086 -0.4069380 -0.3625518 -0.1679995 -0.1188481 0.2684528 0.2749897 0.3387037 0.3405655 0.3581866 0.3627140 0.3691805 0.3701048 0.3874781 0.4125442 0.4187292 0.4450976 0.4679436 0.4905767 0.5107286 0.5240947 0.5312246 0.5581018 0.6501410 0.6672894 0.6977438 0.7087150 0.8492837 0.8706173 0.8769802 0.8802447 0.8828943 0.8909595 0.8939200 0.8976271 0.9025462 0.9075903 0.9115138 0.9128049 0.9154701 0.9267495 0.9406815 0.9561930 0.9834907 0.9939933 1.0045585 1.0235230 1.0684701 1.0785312 1.1083713 1.1315166 1.1505754 1.1972957 1.2344895 1.2585351 1.3101092 1.3313135 1.3335663 1.3716003 1.4151614 1.4228581 1.5207306 1.5617761 1.6042682 1.6342607 1.7126758 1.7364551 1.7947412 1.8322977 1.8852758 1.8948757 1.9111114 1.9780296 1.9869904 1.9955032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2103.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1078.843 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.239 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.37037 0.25000 396 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3162433 -3.3144320 -3.3136383 -3.3118334 -3.3012517 -3.3008478 -1.6817732 -1.6754790 -0.7763623 -0.7520565 -0.5081056 -0.4950122 -0.4860459 -0.4783805 -0.4070696 -0.3626941 -0.1676641 -0.1189532 0.2663790 0.2743833 0.3398607 0.3421218 0.3573753 0.3615922 0.3685075 0.3754989 0.3858961 0.4099145 0.4179893 0.4474986 0.4673650 0.4909266 0.5106743 0.5242537 0.5314188 0.5575159 0.6504422 0.6677400 0.6980105 0.7101454 0.8487986 0.8695470 0.8761641 0.8799986 0.8837063 0.8917495 0.8932980 0.8980272 0.9027833 0.9074262 0.9103732 0.9130641 0.9152721 0.9271999 0.9389342 0.9585027 0.9859575 0.9980956 1.0035890 1.0266422 1.0654717 1.0802605 1.1032582 1.1349642 1.1426486 1.1788507 1.2224656 1.2604477 1.3111769 1.3277483 1.3347545 1.3930094 1.4183112 1.4275817 1.5253903 1.5700397 1.6189679 1.6417818 1.7146483 1.7401728 1.7910830 1.8267148 1.8781768 1.8832520 1.9024444 1.9663621 1.9766957 1.9973921 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2153.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1290.493 Mflops Seclr4(Backtransform (CPU)) : 0.050 455.983 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.14815 0.37037 0.33333 397 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3162433 -3.3144326 -3.3136383 -3.3118334 -3.3012510 -3.3008487 -1.6817721 -1.6754802 -0.7763678 -0.7520641 -0.5082936 -0.4946443 -0.4860757 -0.4783551 -0.4072011 -0.3628362 -0.1673261 -0.1190613 0.2648986 0.2731405 0.3406662 0.3454552 0.3557000 0.3609188 0.3674102 0.3809234 0.3841552 0.4072971 0.4169869 0.4498557 0.4666867 0.4912594 0.5106170 0.5244099 0.5316728 0.5568868 0.6507835 0.6681652 0.6987044 0.7110660 0.8486155 0.8690842 0.8751703 0.8793390 0.8840176 0.8911615 0.8948642 0.8989306 0.9029314 0.9071196 0.9089855 0.9134800 0.9150799 0.9281210 0.9384090 0.9585606 0.9887825 0.9980580 1.0080342 1.0293974 1.0635240 1.0801710 1.1004779 1.1338924 1.1376369 1.1612954 1.2137411 1.2632145 1.3115442 1.3241408 1.3343872 1.4049717 1.4222997 1.4407938 1.5228714 1.5796603 1.6308367 1.6605390 1.7207607 1.7440534 1.7872161 1.8126203 1.8650407 1.8701603 1.8990508 1.9544523 1.9646849 1.9898275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1084.002 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.37037 0.41667 398 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3162433 -3.3144330 -3.3136382 -3.3118332 -3.3012516 -3.3008481 -1.6817712 -1.6754810 -0.7763712 -0.7520687 -0.5084254 -0.4943788 -0.4860970 -0.4783377 -0.4072972 -0.3629398 -0.1670769 -0.1191426 0.2640944 0.2719389 0.3421477 0.3481194 0.3535895 0.3607154 0.3665751 0.3824941 0.3852615 0.4051610 0.4160930 0.4516112 0.4660983 0.4914977 0.5105750 0.5245204 0.5318897 0.5564005 0.6510543 0.6684767 0.6994972 0.7114016 0.8487838 0.8690458 0.8743691 0.8786577 0.8841925 0.8908325 0.8967616 0.8995444 0.9034505 0.9064052 0.9080452 0.9135865 0.9150524 0.9291808 0.9388998 0.9569741 0.9917875 0.9967978 1.0124310 1.0319808 1.0629871 1.0786943 1.0999707 1.1279843 1.1349870 1.1520466 1.2085603 1.2651152 1.3118178 1.3213015 1.3339109 1.4080514 1.4252355 1.4584467 1.5161041 1.5846399 1.6387191 1.6870994 1.7285478 1.7500030 1.7801531 1.7897631 1.8541694 1.8661190 1.8903936 1.9494164 1.9567071 1.9785157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1088.418 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.480 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.37037 0.50000 399 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3162436 -3.3144328 -3.3136386 -3.3118337 -3.3012523 -3.3008490 -1.6817709 -1.6754814 -0.7763730 -0.7520705 -0.5084729 -0.4942825 -0.4861049 -0.4783322 -0.4073327 -0.3629779 -0.1669852 -0.1191728 0.2638562 0.2714401 0.3430387 0.3490426 0.3526037 0.3606639 0.3662567 0.3819202 0.3868821 0.4042531 0.4157335 0.4522691 0.4658520 0.4915828 0.5105578 0.5245541 0.5319757 0.5562101 0.6511528 0.6685759 0.6998456 0.7114389 0.8488801 0.8689402 0.8740237 0.8781004 0.8841166 0.8907569 0.8973685 0.8995905 0.9042460 0.9052888 0.9076419 0.9136146 0.9149111 0.9296295 0.9391288 0.9558833 0.9934113 0.9956404 1.0140530 1.0331860 1.0629459 1.0777229 1.1003092 1.1250716 1.1324306 1.1505347 1.2068032 1.2657512 1.3119468 1.3201685 1.3337064 1.4085440 1.4263213 1.4671650 1.5115544 1.5857653 1.6420500 1.7010840 1.7381202 1.7521135 1.7643017 1.7840510 1.8477977 1.8691292 1.8838616 1.9490996 1.9535978 1.9737473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1188.138 Mflops Seclr4(Backtransform (CPU)) : 0.050 442.124 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.40741 0.00000 400 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3160539 -3.3147402 -3.3133364 -3.3120290 -3.3011947 -3.3009035 -1.6805565 -1.6759890 -0.7756761 -0.7585452 -0.5045666 -0.4949971 -0.4878168 -0.4807845 -0.3996015 -0.3672723 -0.1594064 -0.1228614 0.2676609 0.2692771 0.3385900 0.3416639 0.3618453 0.3621649 0.3692147 0.3768706 0.3922609 0.4130523 0.4232250 0.4444251 0.4683398 0.4841278 0.5081725 0.5202478 0.5306818 0.5516459 0.6537070 0.6648583 0.6961094 0.7021496 0.8517271 0.8681018 0.8767727 0.8785447 0.8843337 0.8897911 0.8959576 0.8977473 0.9028864 0.9065162 0.9115646 0.9133427 0.9164449 0.9268923 0.9435285 0.9477022 0.9818211 0.9855194 1.0088162 1.0100382 1.0822187 1.0834289 1.1164461 1.1223397 1.1608649 1.2048120 1.2606404 1.2884057 1.2936442 1.3298279 1.3513731 1.3579085 1.4106163 1.4203336 1.5049973 1.5790950 1.5885327 1.6310090 1.7152393 1.7351924 1.7621734 1.8434675 1.8585344 1.8884657 1.9299142 1.9770645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1867.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1056.241 Mflops Seclr4(Backtransform (CPU)) : 0.070 316.426 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.40741 0.08333 401 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3160531 -3.3147405 -3.3133362 -3.3120289 -3.3011954 -3.3009026 -1.6805562 -1.6759892 -0.7756777 -0.7585466 -0.5046125 -0.4949099 -0.4878235 -0.4807625 -0.3996446 -0.3673174 -0.1593158 -0.1228670 0.2663329 0.2695506 0.3394121 0.3417544 0.3612201 0.3643302 0.3688276 0.3766997 0.3917479 0.4124576 0.4228082 0.4452606 0.4680996 0.4842435 0.5081601 0.5202371 0.5307841 0.5515930 0.6536924 0.6648733 0.6957346 0.7027438 0.8517111 0.8680447 0.8765178 0.8786332 0.8848292 0.8901246 0.8957192 0.8974187 0.9029842 0.9065543 0.9115690 0.9132417 0.9162182 0.9269409 0.9417152 0.9501564 0.9821748 0.9871370 1.0060028 1.0127929 1.0811360 1.0840999 1.1139144 1.1240904 1.1582720 1.2005207 1.2614639 1.2714230 1.3039231 1.3315915 1.3512966 1.3644799 1.4096502 1.4238609 1.5090447 1.5787337 1.5928492 1.6320458 1.7137876 1.7361840 1.7616317 1.8394421 1.8622759 1.8871878 1.9233691 1.9779781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1050.009 Mflops Seclr4(Backtransform (CPU)) : 0.050 446.384 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.40741 0.16667 402 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3160523 -3.3147413 -3.3133365 -3.3120283 -3.3011944 -3.3009022 -1.6805556 -1.6759898 -0.7756834 -0.7585519 -0.5047349 -0.4946754 -0.4878412 -0.4807022 -0.3997629 -0.3674405 -0.1590673 -0.1228837 0.2639982 0.2690392 0.3412500 0.3428422 0.3612017 0.3674068 0.3684236 0.3764254 0.3902923 0.4107320 0.4218097 0.4474693 0.4673793 0.4845475 0.5081247 0.5202222 0.5310783 0.5514366 0.6536810 0.6649097 0.6951221 0.7039214 0.8517382 0.8679670 0.8757803 0.8785624 0.8859829 0.8913701 0.8949977 0.8971387 0.9031985 0.9065860 0.9116872 0.9132788 0.9155969 0.9273056 0.9399388 0.9541164 0.9829387 0.9912617 1.0037576 1.0153170 1.0777267 1.0859198 1.1095190 1.1269196 1.1513251 1.1883556 1.2526865 1.2653374 1.3070130 1.3291532 1.3551477 1.3819548 1.4096055 1.4302140 1.5199957 1.5794494 1.6038023 1.6350989 1.7110765 1.7385901 1.7596528 1.8323688 1.8660962 1.8853969 1.9079225 1.9744542 1.9926646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1209.354 Mflops Seclr4(Backtransform (CPU)) : 0.050 452.574 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.40741 0.25000 403 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3160527 -3.3147421 -3.3133369 -3.3120297 -3.3011954 -3.3009026 -1.6805549 -1.6759907 -0.7756913 -0.7585610 -0.5048936 -0.4943633 -0.4878637 -0.4806228 -0.3999255 -0.3676102 -0.1587263 -0.1229088 0.2616968 0.2675432 0.3428146 0.3462235 0.3612475 0.3657957 0.3716973 0.3774269 0.3881571 0.4080471 0.4206284 0.4504454 0.4661994 0.4849506 0.5080685 0.5201911 0.5315037 0.5511791 0.6537138 0.6649402 0.6948167 0.7048814 0.8519923 0.8678124 0.8749635 0.8781435 0.8865560 0.8922957 0.8940933 0.8973893 0.9033132 0.9064639 0.9109925 0.9133543 0.9148239 0.9275449 0.9393932 0.9573403 0.9838305 0.9960292 1.0038314 1.0171416 1.0733753 1.0869186 1.1057308 1.1294080 1.1421968 1.1714180 1.2403853 1.2680864 1.3068924 1.3244243 1.3567493 1.4032889 1.4115178 1.4377867 1.5325710 1.5832530 1.6183559 1.6410983 1.7106481 1.7410893 1.7559948 1.8232958 1.8639728 1.8818779 1.8926783 1.9619097 1.9768628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2178.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1094.833 Mflops Seclr4(Backtransform (CPU)) : 0.050 454.351 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.40741 0.33333 404 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3160534 -3.3147421 -3.3133369 -3.3120299 -3.3011956 -3.3009035 -1.6805542 -1.6759916 -0.7756989 -0.7585694 -0.5050430 -0.4940605 -0.4878833 -0.4805451 -0.4000881 -0.3677791 -0.1583826 -0.1229369 0.2599242 0.2656312 0.3448847 0.3504594 0.3605287 0.3640145 0.3724233 0.3811398 0.3860956 0.4046742 0.4195594 0.4536833 0.4645875 0.4853373 0.5080101 0.5201671 0.5319776 0.5508835 0.6538197 0.6649502 0.6949305 0.7052934 0.8525773 0.8678541 0.8741274 0.8777354 0.8867110 0.8916440 0.8953209 0.8983247 0.9035070 0.9064374 0.9097752 0.9133090 0.9142448 0.9281197 0.9405079 0.9587039 0.9855582 0.9980220 1.0070287 1.0190924 1.0702440 1.0855090 1.1034943 1.1290610 1.1351588 1.1553202 1.2325035 1.2701625 1.3064790 1.3201880 1.3566792 1.4135856 1.4175241 1.4507136 1.5388061 1.5913319 1.6292896 1.6559080 1.7150891 1.7418869 1.7530958 1.8080959 1.8550155 1.8713983 1.8878164 1.9494306 1.9643013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 1001.783 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.239 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.40741 0.41667 405 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3160533 -3.3147422 -3.3133357 -3.3120300 -3.3011947 -3.3009030 -1.6805535 -1.6759922 -0.7757030 -0.7585752 -0.5051472 -0.4938433 -0.4878954 -0.4804894 -0.4002066 -0.3679031 -0.1581290 -0.1229588 0.2589006 0.2640311 0.3472397 0.3542700 0.3587323 0.3627586 0.3723772 0.3820901 0.3877645 0.4010436 0.4188180 0.4568058 0.4625797 0.4856198 0.5079630 0.5201505 0.5323596 0.5506429 0.6539412 0.6649514 0.6952647 0.7052677 0.8534225 0.8680935 0.8736148 0.8773762 0.8865416 0.8912662 0.8969089 0.8993819 0.9040907 0.9065723 0.9085252 0.9137288 0.9139149 0.9285226 0.9427165 0.9578980 0.9886097 0.9966918 1.0109558 1.0214249 1.0695053 1.0829252 1.1017754 1.1253766 1.1305582 1.1470239 1.2281500 1.2712948 1.3064486 1.3171673 1.3561734 1.4161746 1.4219297 1.4660144 1.5375697 1.5990723 1.6355316 1.6757424 1.7236558 1.7426910 1.7522130 1.7861642 1.8410598 1.8662410 1.8852719 1.9439540 1.9573207 1.9902079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1365.667 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.985 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.14815 0.40741 0.50000 406 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3160535 -3.3147425 -3.3133361 -3.3120290 -3.3011957 -3.3009038 -1.6805533 -1.6759924 -0.7757049 -0.7585770 -0.5051846 -0.4937652 -0.4878990 -0.4804695 -0.4002501 -0.3679482 -0.1580360 -0.1229676 0.2585878 0.2633983 0.3485128 0.3557119 0.3580042 0.3619694 0.3724056 0.3813766 0.3901517 0.3988828 0.4185493 0.4589392 0.4608427 0.4857170 0.5079479 0.5201419 0.5325002 0.5505448 0.6539960 0.6649433 0.6954403 0.7051772 0.8537423 0.8681553 0.8733655 0.8772209 0.8863442 0.8910401 0.8973510 0.8997643 0.9045324 0.9065379 0.9077663 0.9138596 0.9138854 0.9286024 0.9439849 0.9569373 0.9909945 0.9947255 1.0125378 1.0225088 1.0697427 1.0815414 1.1008448 1.1239212 1.1272544 1.1457800 1.2267230 1.2716138 1.3065306 1.3160042 1.3559222 1.4171083 1.4228817 1.4729992 1.5355250 1.6016692 1.6386672 1.6839503 1.7362824 1.7433895 1.7461938 1.7741015 1.8337184 1.8641503 1.8851108 1.9426084 1.9557906 1.9833974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2079.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1074.428 Mflops Seclr4(Backtransform (CPU)) : 0.060 367.711 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.44444 0.00000 407 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3158337 -3.3150394 -3.3130431 -3.3122513 -3.3011364 -3.3009599 -1.6794097 -1.6766416 -0.7742136 -0.7640328 -0.5014016 -0.4945527 -0.4889340 -0.4833536 -0.3925710 -0.3729206 -0.1506071 -0.1282048 0.2644434 0.2659357 0.3399314 0.3411006 0.3625471 0.3632514 0.3743219 0.3804604 0.3969745 0.4102214 0.4280161 0.4431324 0.4692205 0.4788801 0.5074455 0.5158935 0.5321389 0.5451101 0.6571221 0.6634698 0.6952023 0.6987052 0.8540105 0.8637298 0.8758626 0.8772987 0.8872256 0.8899114 0.8959174 0.8972114 0.9039026 0.9056762 0.9117550 0.9132113 0.9181042 0.9259038 0.9413041 0.9468668 0.9826332 0.9836198 1.0041768 1.0080063 1.0889160 1.0937441 1.1109959 1.1191908 1.1654530 1.1925310 1.2752417 1.2928923 1.2994032 1.3287185 1.3650314 1.3670430 1.4035153 1.4156363 1.5159377 1.5872770 1.5989705 1.6315091 1.7070867 1.7099435 1.7642866 1.8276427 1.8503626 1.8772880 1.9344896 1.9697883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1087.206 Mflops Seclr4(Backtransform (CPU)) : 0.060 370.620 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.44444 0.08333 408 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3158343 -3.3150400 -3.3130428 -3.3122514 -3.3011371 -3.3009597 -1.6794096 -1.6766417 -0.7742150 -0.7640354 -0.5014359 -0.4945038 -0.4889200 -0.4833199 -0.3926202 -0.3729702 -0.1505245 -0.1281852 0.2633973 0.2656638 0.3407220 0.3419093 0.3626655 0.3643396 0.3738764 0.3802596 0.3964589 0.4097013 0.4275954 0.4438485 0.4690067 0.4790165 0.5074247 0.5158598 0.5322740 0.5451430 0.6570132 0.6633732 0.6948010 0.6991306 0.8541006 0.8639990 0.8757698 0.8771883 0.8876359 0.8903560 0.8956525 0.8969480 0.9038275 0.9056248 0.9116448 0.9130968 0.9178312 0.9259401 0.9408151 0.9481155 0.9827108 0.9853560 1.0035248 1.0085659 1.0889735 1.0929883 1.1102202 1.1192902 1.1624202 1.1886399 1.2742743 1.2856830 1.2998640 1.3290928 1.3662058 1.3747821 1.4026374 1.4212089 1.5189950 1.5887800 1.6019442 1.6320846 1.7054971 1.7109460 1.7632370 1.8239887 1.8526235 1.8771415 1.9285317 1.9680388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1046.639 Mflops Seclr4(Backtransform (CPU)) : 0.060 370.620 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.44444 0.16667 409 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3158342 -3.3150402 -3.3130428 -3.3122512 -3.3011364 -3.3009596 -1.6794092 -1.6766420 -0.7742207 -0.7640414 -0.5015264 -0.4943753 -0.4888785 -0.4832273 -0.3927541 -0.3731055 -0.1502975 -0.1281323 0.2611681 0.2644018 0.3427420 0.3443907 0.3631953 0.3670251 0.3726012 0.3797904 0.3949999 0.4081645 0.4265996 0.4456854 0.4684102 0.4793774 0.5073724 0.5157773 0.5326528 0.5452316 0.6567517 0.6631099 0.6941148 0.6998582 0.8546114 0.8645914 0.8752658 0.8770201 0.8888307 0.8916507 0.8952644 0.8962168 0.9038880 0.9055894 0.9117413 0.9130880 0.9172300 0.9260321 0.9406757 0.9511840 0.9833864 0.9891894 1.0029639 1.0093469 1.0864147 1.0929549 1.1082392 1.1203710 1.1541921 1.1776977 1.2675715 1.2801627 1.2994998 1.3246278 1.3708906 1.3910737 1.4040503 1.4322172 1.5283146 1.5929515 1.6106099 1.6338765 1.7030837 1.7127238 1.7594207 1.8152084 1.8565368 1.8776243 1.9140884 1.9594424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2068.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1082.029 Mflops Seclr4(Backtransform (CPU)) : 0.050 450.801 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.44444 0.25000 410 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3158339 -3.3150410 -3.3130423 -3.3122514 -3.3011369 -3.3009594 -1.6794088 -1.6766426 -0.7742292 -0.7640498 -0.5016436 -0.4942114 -0.4888146 -0.4831034 -0.3929370 -0.3732910 -0.1499860 -0.1280614 0.2587191 0.2623093 0.3454331 0.3483215 0.3638501 0.3695689 0.3714328 0.3795395 0.3929248 0.4056681 0.4254766 0.4480515 0.4675241 0.4798475 0.5072970 0.5156725 0.5331849 0.5453240 0.6564570 0.6627490 0.6936040 0.7003030 0.8554893 0.8653739 0.8746830 0.8766135 0.8896272 0.8930976 0.8942209 0.8964529 0.9038990 0.9055998 0.9113915 0.9129343 0.9166017 0.9261042 0.9417959 0.9547205 0.9837366 0.9933767 1.0042423 1.0101768 1.0814326 1.0921246 1.1069173 1.1223488 1.1432654 1.1625753 1.2588196 1.2797622 1.2988386 1.3184895 1.3732028 1.4007840 1.4167953 1.4435884 1.5423322 1.5993875 1.6235310 1.6373445 1.7027699 1.7150461 1.7519658 1.8030421 1.8589151 1.8777726 1.8967592 1.9451157 1.9883952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2134.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1120.696 Mflops Seclr4(Backtransform (CPU)) : 0.070 324.536 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.44444 0.33333 411 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3158351 -3.3150413 -3.3130431 -3.3122516 -3.3011370 -3.3009598 -1.6794084 -1.6766431 -0.7742378 -0.7640590 -0.5017537 -0.4940603 -0.4887419 -0.4829814 -0.3931210 -0.3734768 -0.1496727 -0.1279924 0.2566792 0.2600417 0.3484928 0.3529709 0.3639811 0.3676030 0.3735458 0.3803862 0.3910020 0.4023434 0.4245313 0.4503820 0.4665105 0.4802963 0.5072182 0.5155687 0.5337481 0.5453860 0.6562400 0.6623859 0.6933820 0.7003225 0.8566590 0.8660152 0.8739307 0.8762045 0.8897880 0.8923605 0.8953820 0.8976297 0.9039689 0.9056255 0.9104894 0.9127431 0.9161124 0.9261506 0.9442765 0.9576365 0.9840414 0.9951101 1.0073347 1.0121278 1.0772381 1.0886496 1.1066729 1.1228226 1.1338038 1.1481936 1.2527744 1.2798602 1.2984474 1.3132555 1.3738952 1.4038832 1.4307522 1.4557591 1.5555942 1.6083410 1.6333631 1.6468475 1.7070508 1.7182329 1.7426476 1.7884072 1.8529209 1.8711002 1.8879061 1.9339614 1.9755594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1763.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 1410.786 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.732 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.14815 0.44444 0.41667 412 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3158351 -3.3150403 -3.3130432 -3.3122516 -3.3011364 -3.3009601 -1.6794081 -1.6766434 -0.7742444 -0.7640659 -0.5018305 -0.4939574 -0.4886836 -0.4828932 -0.3932546 -0.3736126 -0.1494419 -0.1279431 0.2554128 0.2582865 0.3514331 0.3575527 0.3629066 0.3650116 0.3749916 0.3814186 0.3911029 0.3984250 0.4239193 0.4521582 0.4656257 0.4806164 0.5071607 0.5154976 0.5341850 0.5454108 0.6561312 0.6621076 0.6933661 0.7001022 0.8577222 0.8665795 0.8733141 0.8756969 0.8894921 0.8918607 0.8967431 0.8989357 0.9044851 0.9059069 0.9096868 0.9124081 0.9158855 0.9260275 0.9475470 0.9586852 0.9856618 0.9933049 1.0106603 1.0147856 1.0757917 1.0851441 1.1045496 1.1197236 1.1286723 1.1406866 1.2494200 1.2797775 1.2984876 1.3096144 1.3739382 1.4059355 1.4370886 1.4672679 1.5627151 1.6185284 1.6368467 1.6597402 1.7125773 1.7242867 1.7375072 1.7719305 1.8381494 1.8584179 1.8916204 1.9306193 1.9676204 1.9968327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1109.812 Mflops Seclr4(Backtransform (CPU)) : 0.070 324.423 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.44444 0.50000 413 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3158350 -3.3150405 -3.3130427 -3.3122514 -3.3011362 -3.3009593 -1.6794079 -1.6766436 -0.7742463 -0.7640689 -0.5018578 -0.4939211 -0.4886610 -0.4828612 -0.3933031 -0.3736623 -0.1493571 -0.1279253 0.2550041 0.2576154 0.3528967 0.3606195 0.3621130 0.3626276 0.3756621 0.3813203 0.3935801 0.3949189 0.4237103 0.4528468 0.4652540 0.4807322 0.5071374 0.5154764 0.5343533 0.5454152 0.6561092 0.6620032 0.6933953 0.6999662 0.8582006 0.8668765 0.8730327 0.8753858 0.8894674 0.8917617 0.8972638 0.8993911 0.9048421 0.9059270 0.9092879 0.9121950 0.9158734 0.9261123 0.9495125 0.9584099 0.9879292 0.9908268 1.0120589 1.0160420 1.0760509 1.0836767 1.1026387 1.1176353 1.1267888 1.1395242 1.2483468 1.2797128 1.2986354 1.3082352 1.3738905 1.4067096 1.4387171 1.4720163 1.5644346 1.6227813 1.6393599 1.6637155 1.7145000 1.7297274 1.7388281 1.7610685 1.8307928 1.8517078 1.8949099 1.9302707 1.9652229 1.9904462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2074.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1052.826 Mflops Seclr4(Backtransform (CPU)) : 0.050 446.495 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.48148 0.00000 414 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3155898 -3.3153252 -3.3127617 -3.3124969 -3.3010779 -3.3010186 -1.6783622 -1.6774349 -0.7718390 -0.7684626 -0.4983902 -0.4958413 -0.4880945 -0.4859242 -0.3857255 -0.3791329 -0.1422783 -0.1347291 0.2631795 0.2637698 0.3404724 0.3407468 0.3632669 0.3635912 0.3783573 0.3806564 0.4022652 0.4067467 0.4334448 0.4389487 0.4714141 0.4746490 0.5087404 0.5117793 0.5351281 0.5395052 0.6599032 0.6619667 0.6952789 0.6964170 0.8566783 0.8598659 0.8758110 0.8762641 0.8890255 0.8897125 0.8959262 0.8966080 0.9046637 0.9048561 0.9119626 0.9125417 0.9204953 0.9234914 0.9421684 0.9446275 0.9826875 0.9827302 1.0036073 1.0055730 1.0951380 1.0991830 1.1085541 1.1138747 1.1722400 1.1813336 1.2835888 1.2891723 1.3144678 1.3247604 1.3724258 1.3748247 1.3988442 1.4031414 1.5427080 1.5715012 1.6151960 1.6300327 1.6914229 1.6992489 1.7785607 1.7995453 1.8581620 1.8672428 1.9457407 1.9589449 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1248.538 Mflops Seclr4(Backtransform (CPU)) : 0.060 369.892 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.48148 0.08333 415 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3155902 -3.3153248 -3.3127613 -3.3124967 -3.3010768 -3.3010179 -1.6783622 -1.6774348 -0.7718410 -0.7684647 -0.4984101 -0.4958386 -0.4880531 -0.4858811 -0.3857773 -0.3791842 -0.1422111 -0.1346838 0.2623378 0.2631599 0.3413843 0.3418002 0.3636604 0.3642148 0.3779441 0.3803342 0.4017616 0.4062429 0.4333174 0.4392738 0.4713763 0.4747555 0.5087130 0.5117453 0.5352679 0.5396113 0.6597383 0.6618038 0.6950855 0.6965479 0.8569657 0.8602466 0.8756781 0.8762992 0.8895567 0.8903171 0.8958743 0.8963476 0.9046275 0.9049895 0.9120386 0.9126098 0.9204776 0.9234437 0.9424365 0.9453460 0.9832259 0.9840793 1.0034196 1.0055565 1.0953015 1.0987328 1.1081486 1.1133249 1.1688536 1.1777008 1.2821324 1.2893392 1.3084668 1.3219950 1.3760634 1.3806620 1.4004287 1.4094234 1.5451544 1.5737428 1.6173365 1.6310735 1.6913721 1.6988503 1.7766879 1.7969775 1.8590317 1.8676939 1.9403084 1.9547455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1055.928 Mflops Seclr4(Backtransform (CPU)) : 0.050 447.372 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.48148 0.16667 416 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3155903 -3.3153252 -3.3127620 -3.3124968 -3.3010776 -3.3010182 -1.6783621 -1.6774350 -0.7718479 -0.7684714 -0.4984638 -0.4958333 -0.4879407 -0.4857663 -0.3859188 -0.3793257 -0.1420279 -0.1345609 0.2602791 0.2613979 0.3439295 0.3446157 0.3647202 0.3659452 0.3768015 0.3794641 0.4003183 0.4047669 0.4330337 0.4400834 0.4712727 0.4750163 0.5086324 0.5116472 0.5356399 0.5398821 0.6592965 0.6613585 0.6946997 0.6967016 0.8577424 0.8610984 0.8752069 0.8758540 0.8908201 0.8916855 0.8952312 0.8955569 0.9044313 0.9050418 0.9118303 0.9124106 0.9200059 0.9232594 0.9434861 0.9474159 0.9846968 0.9868258 1.0034329 1.0056457 1.0934590 1.0969185 1.1079650 1.1133543 1.1596128 1.1676603 1.2787137 1.2890407 1.2998191 1.3150865 1.3810149 1.3885260 1.4113258 1.4235719 1.5526676 1.5804507 1.6231827 1.6338336 1.6915466 1.6982153 1.7705310 1.7893052 1.8614286 1.8692472 1.9267015 1.9426668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5113.056 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2147.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1029.968 Mflops Seclr4(Backtransform (CPU)) : 0.060 375.740 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.48148 0.25000 417 MATRIX SIZE 1024 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3155904 -3.3153251 -3.3127623 -3.3124968 -3.3010780 -3.3010193 -1.6783620 -1.6774353 -0.7718571 -0.7684808 -0.4985335 -0.4958287 -0.4877858 -0.4856105 -0.3861119 -0.3795194 -0.1417770 -0.1343935 0.2577754 0.2589898 0.3474668 0.3485846 0.3660647 0.3680980 0.3754083 0.3784474 0.3981565 0.4024413 0.4327481 0.4410762 0.4711550 0.4753651 0.5085217 0.5115181 0.5361514 0.5402430 0.6587530 0.6607752 0.6943123 0.6966656 0.8589337 0.8622567 0.8746049 0.8753344 0.8920466 0.8934916 0.8940167 0.8952073 0.9043532 0.9049012 0.9115439 0.9119780 0.9196326 0.9229665 0.9458064 0.9505018 0.9856764 0.9893760 1.0049655 1.0066229 1.0884057 1.0928411 1.1095207 1.1152796 1.1471652 1.1539652 1.2747536 1.2879729 1.2944281 1.3084458 1.3838775 1.3922616 1.4287902 1.4392034 1.5652546 1.5916693 1.6314818 1.6375690 1.6931719 1.6988352 1.7599798 1.7773868 1.8636362 1.8703977 1.9101304 1.9270404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2238.025 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1087.206 Mflops Seclr4(Backtransform (CPU)) : 0.050 449.916 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.48148 0.33333 418 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3155904 -3.3153251 -3.3127619 -3.3124966 -3.3010775 -3.3010182 -1.6783618 -1.6774354 -0.7718645 -0.7684891 -0.4985991 -0.4958260 -0.4876288 -0.4854557 -0.3863049 -0.3797129 -0.1415247 -0.1342265 0.2555200 0.2566319 0.3513122 0.3530118 0.3667589 0.3686739 0.3752947 0.3782302 0.3957149 0.3995011 0.4325404 0.4419851 0.4710609 0.4757084 0.5084226 0.5114011 0.5366799 0.5406029 0.6582709 0.6602317 0.6939968 0.6964439 0.8603550 0.8635325 0.8742532 0.8749366 0.8921318 0.8930122 0.8956298 0.8965874 0.9045893 0.9050228 0.9111536 0.9118068 0.9194207 0.9230696 0.9492409 0.9542031 0.9855400 0.9898991 1.0080777 1.0092725 1.0835350 1.0878761 1.1108737 1.1164768 1.1358600 1.1411467 1.2715638 1.2868341 1.2915853 1.3034482 1.3854608 1.3946092 1.4431889 1.4525168 1.5806357 1.6065908 1.6393787 1.6410842 1.6968296 1.7025392 1.7479863 1.7642206 1.8577569 1.8641789 1.9010527 1.9172083 1.9892824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2223.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1120.696 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.977 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.48148 0.41667 419 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3155908 -3.3153249 -3.3127621 -3.3124972 -3.3010783 -3.3010187 -1.6783618 -1.6774355 -0.7718719 -0.7684958 -0.4986453 -0.4958258 -0.4875136 -0.4853437 -0.3864468 -0.3798547 -0.1413397 -0.1341049 0.2540063 0.2549292 0.3547881 0.3571220 0.3659101 0.3668830 0.3768048 0.3793414 0.3938725 0.3964095 0.4324106 0.4426027 0.4710001 0.4759533 0.5083428 0.5113074 0.5370696 0.5408492 0.6579493 0.6598357 0.6937845 0.6961669 0.8614519 0.8644493 0.8735824 0.8743562 0.8916028 0.8921807 0.8968501 0.8977625 0.9047762 0.9051338 0.9103573 0.9111950 0.9192900 0.9227760 0.9528538 0.9572005 0.9851735 0.9882432 1.0110898 1.0121441 1.0810283 1.0844514 1.1085696 1.1138002 1.1300211 1.1344406 1.2695720 1.2861576 1.2899804 1.3002020 1.3862481 1.3961020 1.4511477 1.4617378 1.5934356 1.6227325 1.6414967 1.6442752 1.6993564 1.7085362 1.7413475 1.7539940 1.8423029 1.8493173 1.9038144 1.9171972 1.9799126 1.9918124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1043.554 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.48148 0.50000 420 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3155911 -3.3153243 -3.3127618 -3.3124966 -3.3010771 -3.3010182 -1.6783617 -1.6774356 -0.7718740 -0.7684979 -0.4986613 -0.4958258 -0.4874709 -0.4853028 -0.3864981 -0.3799066 -0.1412717 -0.1340601 0.2534840 0.2543051 0.3564838 0.3592995 0.3649837 0.3653701 0.3777615 0.3800438 0.3937598 0.3943798 0.4323735 0.4428239 0.4709803 0.4760440 0.5083194 0.5112838 0.5372210 0.5409410 0.6578517 0.6596950 0.6937193 0.6960468 0.8620117 0.8649267 0.8734643 0.8741454 0.8915027 0.8920623 0.8976026 0.8986362 0.9050061 0.9052767 0.9101381 0.9110567 0.9193514 0.9227910 0.9548078 0.9582334 0.9857135 0.9865939 1.0123694 1.0133673 1.0808268 1.0834459 1.1062407 1.1113731 1.1288207 1.1333921 1.2689270 1.2859742 1.2894592 1.2990694 1.3865056 1.3966368 1.4535857 1.4650778 1.5984034 1.6328334 1.6417488 1.6425838 1.6994958 1.7110157 1.7423834 1.7496762 1.8341940 1.8411146 1.9068971 1.9187092 1.9764114 1.9869644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4862.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2172.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1047.331 Mflops Seclr4(Backtransform (CPU)) : 0.060 363.368 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.18519 0.00000 421 MATRIX SIZE 1007 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3167557 -3.3148436 -3.3131830 -3.3112811 -3.3014525 -3.3006556 -1.6868554 -1.6745389 -0.7742051 -0.7173733 -0.5184649 -0.4910212 -0.4806122 -0.4727832 -0.4384001 -0.3541674 -0.1998141 -0.1118815 0.2886225 0.3001310 0.3107651 0.3364524 0.3424799 0.3456669 0.3597125 0.3762712 0.3771024 0.4069570 0.4231283 0.4260738 0.4651272 0.5158149 0.5305727 0.5368055 0.5427883 0.5800397 0.6309655 0.6951869 0.7163416 0.7285880 0.8468764 0.8577955 0.8832744 0.8846864 0.8850879 0.8910632 0.8960234 0.8965959 0.8982084 0.9100363 0.9109381 0.9139659 0.9239750 0.9251582 0.9253966 0.9561868 0.9898907 1.0150251 1.0346904 1.0463541 1.0483960 1.0600780 1.0735282 1.0736374 1.1719744 1.1745979 1.2067396 1.2628803 1.2762860 1.3006985 1.3337424 1.3347619 1.3983990 1.4546338 1.4934580 1.5035031 1.5813825 1.6557598 1.6815049 1.7332700 1.7760879 1.8044850 1.8340931 1.8778214 1.9342156 1.9668054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2303.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1201.662 Mflops Seclr4(Backtransform (CPU)) : 0.060 366.985 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.18519 0.18519 0.08333 422 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167561 -3.3148443 -3.3131836 -3.3112817 -3.3014541 -3.3006561 -1.6868552 -1.6745395 -0.7742045 -0.7173744 -0.5185605 -0.4908908 -0.4806169 -0.4728397 -0.4383971 -0.3541012 -0.1998569 -0.1118947 0.2884799 0.3005460 0.3112011 0.3363396 0.3419019 0.3443635 0.3584559 0.3777469 0.3780679 0.4067144 0.4232341 0.4262536 0.4650691 0.5158468 0.5305533 0.5370546 0.5427688 0.5801393 0.6309667 0.6948597 0.7163187 0.7296153 0.8474811 0.8568783 0.8834897 0.8835854 0.8850534 0.8908727 0.8955501 0.8965535 0.8992530 0.9100536 0.9110396 0.9136259 0.9215359 0.9251948 0.9268242 0.9562873 0.9901928 1.0153918 1.0293748 1.0436452 1.0513478 1.0662905 1.0720322 1.0741569 1.1634159 1.1843310 1.1994936 1.2499968 1.2931806 1.2992158 1.3327290 1.3373657 1.3977974 1.4450267 1.4941998 1.5136944 1.5870064 1.6578025 1.6811428 1.7366383 1.7707290 1.8076477 1.8346096 1.8794013 1.9286358 1.9570091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1005 128 allocate hpanel 1.0 MB dimensions 1005 128 allocate spanelus 1.0 MB dimensions 1005 128 allocate slen 1.0 MB dimensions 1005 128 allocate x2 1.0 MB dimensions 1005 128 allocate legendre 12.8 MB dimensions 1005 13 128 allocate al,bl (row) 0.3 MB dimensions 1005 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1005 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4229.480 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1879.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1057.370 Mflops Seclr4(Backtransform (CPU)) : 0.060 361.926 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.18519 0.16667 423 MATRIX SIZE 1005 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167557 -3.3148434 -3.3131836 -3.3112812 -3.3014523 -3.3006554 -1.6868536 -1.6745411 -0.7741970 -0.7173720 -0.5188174 -0.4905323 -0.4806291 -0.4729955 -0.4383871 -0.3539188 -0.1999736 -0.1119305 0.2880906 0.3018050 0.3124771 0.3359647 0.3385497 0.3430291 0.3554941 0.3802520 0.3812817 0.4060389 0.4235390 0.4267233 0.4649167 0.5159555 0.5305106 0.5377797 0.5427408 0.5804111 0.6309807 0.6940023 0.7166055 0.7322106 0.8495579 0.8542822 0.8811654 0.8846732 0.8853816 0.8913590 0.8955303 0.8970778 0.9007933 0.9102011 0.9124571 0.9137375 0.9180758 0.9249064 0.9280801 0.9568561 0.9906097 1.0172345 1.0202103 1.0389172 1.0586061 1.0701219 1.0738362 1.0769216 1.1551833 1.1819955 1.1963135 1.2363542 1.2947803 1.3142357 1.3301576 1.3439212 1.3967938 1.4316996 1.4961890 1.5267607 1.6067071 1.6643981 1.6817101 1.7440715 1.7595015 1.8128692 1.8355101 1.8841054 1.9122229 1.9391489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2289.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1260.307 Mflops Seclr4(Backtransform (CPU)) : 0.070 316.960 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.18519 0.18519 0.25000 424 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167557 -3.3148444 -3.3131839 -3.3112812 -3.3014527 -3.3006576 -1.6868517 -1.6745435 -0.7741882 -0.7173704 -0.5191615 -0.4900423 -0.4806459 -0.4732179 -0.4383736 -0.3536701 -0.2001342 -0.1119795 0.2875453 0.3039091 0.3144745 0.3331062 0.3351828 0.3425020 0.3520654 0.3826083 0.3854052 0.4050097 0.4240071 0.4272809 0.4647052 0.5160889 0.5304427 0.5388104 0.5426923 0.5806870 0.6309919 0.6928401 0.7176122 0.7353740 0.8506587 0.8526379 0.8777400 0.8848879 0.8854187 0.8923204 0.8958534 0.8973863 0.9014610 0.9101579 0.9118452 0.9141331 0.9160607 0.9242537 0.9282970 0.9582023 0.9902579 1.0107698 1.0198813 1.0370560 1.0662571 1.0679860 1.0725066 1.0877411 1.1486135 1.1608080 1.2090620 1.2247725 1.2874100 1.3270263 1.3295645 1.3498815 1.3965888 1.4276507 1.4983545 1.5308797 1.6400876 1.6761487 1.6858564 1.7473244 1.7498971 1.8155432 1.8330986 1.8893710 1.8910973 1.9247059 1.9999479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1109.812 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.18519 0.33333 425 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167558 -3.3148449 -3.3131846 -3.3112827 -3.3014532 -3.3006582 -1.6868495 -1.6745460 -0.7741783 -0.7173700 -0.5194969 -0.4895502 -0.4806630 -0.4734509 -0.4383606 -0.3534208 -0.2002954 -0.1120286 0.2869909 0.3068433 0.3169457 0.3272330 0.3338631 0.3421583 0.3491119 0.3845586 0.3891925 0.4037424 0.4245793 0.4277254 0.4644838 0.5162314 0.5303680 0.5398923 0.5426465 0.5808627 0.6310023 0.6916967 0.7192151 0.7382815 0.8470392 0.8564221 0.8735864 0.8837922 0.8857865 0.8936168 0.8965617 0.8982325 0.9011664 0.9076314 0.9104981 0.9162267 0.9165574 0.9234060 0.9275788 0.9602065 0.9893776 1.0027386 1.0229815 1.0374455 1.0656884 1.0705652 1.0749901 1.0969922 1.1396134 1.1439009 1.2153979 1.2222289 1.2775973 1.3242976 1.3383196 1.3511019 1.3961254 1.4364851 1.4999899 1.5283446 1.6802762 1.6938783 1.6950147 1.7368401 1.7488951 1.8116201 1.8214630 1.8710283 1.8985063 1.9206047 1.9624094 1.9885254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2178.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1048.299 Mflops Seclr4(Backtransform (CPU)) : 0.050 453.299 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.18519 0.41667 426 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167544 -3.3148445 -3.3131848 -3.3112828 -3.3014524 -3.3006584 -1.6868478 -1.6745477 -0.7741704 -0.7173662 -0.5197376 -0.4891874 -0.4806744 -0.4736287 -0.4383497 -0.3532376 -0.2004138 -0.1120640 0.2865812 0.3104653 0.3193513 0.3216802 0.3321897 0.3419576 0.3472339 0.3858201 0.3920375 0.4024824 0.4251006 0.4279557 0.4643206 0.5163343 0.5303120 0.5407254 0.5426236 0.5809235 0.6310171 0.6908817 0.7207622 0.7402895 0.8443164 0.8606136 0.8696654 0.8828029 0.8856803 0.8947883 0.8971424 0.8992071 0.9006806 0.9047172 0.9105088 0.9178750 0.9184996 0.9222565 0.9263146 0.9617941 0.9894479 0.9966340 1.0259479 1.0385319 1.0639010 1.0689950 1.0857820 1.1029373 1.1205201 1.1411115 1.2092113 1.2351860 1.2664647 1.3225062 1.3425154 1.3496646 1.3955787 1.4497456 1.5008740 1.5231627 1.7083764 1.7114127 1.7234627 1.7317514 1.7396035 1.7914816 1.8053240 1.8627525 1.9040513 1.9289591 1.9343353 1.9697412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1061.161 Mflops Seclr4(Backtransform (CPU)) : 0.050 452.406 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.18519 0.50000 427 MATRIX SIZE 1014 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3167542 -3.3148439 -3.3131852 -3.3112829 -3.3014525 -3.3006576 -1.6868472 -1.6745483 -0.7741677 -0.7173659 -0.5198246 -0.4890541 -0.4806790 -0.4736952 -0.4383459 -0.3531706 -0.2004572 -0.1120772 0.2864297 0.3132537 0.3182190 0.3204950 0.3312781 0.3418900 0.3466132 0.3862546 0.3931849 0.4018715 0.4253203 0.4280141 0.4642647 0.5163745 0.5302915 0.5410375 0.5426135 0.5809317 0.6310211 0.6905887 0.7214132 0.7409946 0.8433649 0.8636824 0.8667061 0.8823002 0.8859502 0.8950956 0.8974983 0.9003173 0.9004692 0.9028958 0.9104884 0.9187347 0.9199654 0.9211143 0.9256720 0.9623395 0.9908013 0.9934055 1.0270377 1.0390829 1.0631947 1.0684113 1.0957527 1.1022461 1.1103985 1.1401982 1.2070477 1.2433115 1.2588974 1.3218839 1.3437738 1.3487794 1.3954731 1.4560196 1.5011464 1.5202602 1.7218556 1.7236672 1.7271479 1.7272265 1.7589546 1.7671176 1.7927627 1.8604889 1.9062549 1.9245707 1.9398815 1.9557045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4254.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2219.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1055.449 Mflops Seclr4(Backtransform (CPU)) : 0.070 315.080 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.22222 0.00000 428 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167743 -3.3145389 -3.3134984 -3.3112736 -3.3014182 -3.3006866 -1.6858362 -1.6745194 -0.7753183 -0.7252041 -0.5191350 -0.4932523 -0.4824655 -0.4731530 -0.4294572 -0.3524578 -0.1945450 -0.1118546 0.2846814 0.2998688 0.3087480 0.3409371 0.3448669 0.3464378 0.3618438 0.3747219 0.3790092 0.4100714 0.4222307 0.4287421 0.4669403 0.5131334 0.5271931 0.5306240 0.5404138 0.5772373 0.6323044 0.6842457 0.7085668 0.7206930 0.8513054 0.8599355 0.8819713 0.8838502 0.8878276 0.8896426 0.8966082 0.8974113 0.8988785 0.9101035 0.9112276 0.9142135 0.9210598 0.9240049 0.9292638 0.9584734 0.9869993 1.0205386 1.0353035 1.0420938 1.0498350 1.0634486 1.0811545 1.0843667 1.1775900 1.1792494 1.2178631 1.2634422 1.2779376 1.2991888 1.3286148 1.3414853 1.3920138 1.4502912 1.5012997 1.5049942 1.5946188 1.6793399 1.6871496 1.7133563 1.7943871 1.8048845 1.8552015 1.8793132 1.9428825 1.9710481 1.9977865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2289.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1090.266 Mflops Seclr4(Backtransform (CPU)) : 0.070 313.316 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.22222 0.08333 429 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167744 -3.3145389 -3.3134987 -3.3112734 -3.3014194 -3.3006880 -1.6858360 -1.6745200 -0.7753182 -0.7252037 -0.5192280 -0.4931227 -0.4824703 -0.4731955 -0.4294538 -0.3524269 -0.1945483 -0.1118850 0.2845539 0.3003501 0.3091472 0.3406435 0.3432304 0.3463702 0.3602071 0.3765703 0.3799999 0.4097560 0.4224361 0.4288291 0.4668718 0.5131546 0.5271719 0.5308778 0.5403975 0.5772279 0.6323108 0.6840966 0.7089374 0.7214233 0.8514912 0.8591745 0.8823714 0.8838510 0.8868891 0.8897847 0.8961560 0.8970190 0.8999212 0.9098722 0.9117046 0.9140061 0.9196976 0.9240921 0.9294008 0.9581461 0.9885345 1.0208896 1.0329401 1.0369484 1.0535090 1.0673128 1.0781702 1.0876551 1.1673034 1.1896126 1.2097651 1.2497312 1.2939588 1.3004170 1.3319480 1.3407228 1.3912830 1.4421997 1.4993056 1.5175351 1.5984358 1.6811565 1.6854075 1.7178724 1.7892461 1.8075773 1.8562613 1.8811382 1.9371093 1.9601969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2198.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 998.420 Mflops Seclr4(Backtransform (CPU)) : 0.060 366.260 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.22222 0.16667 430 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167743 -3.3145390 -3.3134990 -3.3112735 -3.3014183 -3.3006879 -1.6858345 -1.6745216 -0.7753139 -0.7252025 -0.5194785 -0.4927681 -0.4824834 -0.4733124 -0.4294445 -0.3523422 -0.1945570 -0.1119682 0.2842500 0.3017247 0.3103008 0.3381631 0.3407952 0.3461998 0.3567642 0.3804631 0.3823612 0.4088779 0.4230146 0.4290452 0.4666815 0.5132342 0.5271169 0.5316044 0.5403553 0.5771970 0.6323369 0.6837009 0.7100233 0.7234478 0.8511721 0.8581249 0.8828210 0.8839452 0.8849357 0.8903256 0.8958480 0.8972447 0.9011286 0.9095370 0.9130937 0.9143592 0.9166446 0.9240351 0.9296527 0.9579729 0.9916203 1.0207487 1.0274034 1.0319414 1.0586895 1.0725382 1.0772927 1.0921143 1.1570843 1.1873352 1.2038973 1.2356719 1.2946025 1.3163849 1.3381323 1.3436755 1.3901211 1.4297388 1.4995929 1.5338095 1.6127996 1.6841745 1.6871327 1.7262772 1.7805650 1.8103872 1.8573326 1.8863534 1.9211491 1.9416334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2303.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 1328.761 Mflops Seclr4(Backtransform (CPU)) : 0.060 371.252 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.18519 0.22222 0.25000 431 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167741 -3.3145392 -3.3134991 -3.3112737 -3.3014185 -3.3006892 -1.6858327 -1.6745237 -0.7753089 -0.7252009 -0.5198123 -0.4922868 -0.4825008 -0.4734787 -0.4294314 -0.3522263 -0.1945691 -0.1120817 0.2839165 0.3038261 0.3120632 0.3329149 0.3394616 0.3460172 0.3531949 0.3842451 0.3853966 0.4075945 0.4238602 0.4292720 0.4664238 0.5133304 0.5270415 0.5326377 0.5402972 0.5770793 0.6323722 0.6831738 0.7116894 0.7262732 0.8487100 0.8591432 0.8807419 0.8830324 0.8852133 0.8912569 0.8961129 0.8978991 0.9014414 0.9089343 0.9119868 0.9152228 0.9160878 0.9236430 0.9294333 0.9587424 0.9934018 1.0145963 1.0273754 1.0312226 1.0618294 1.0726861 1.0836057 1.0967431 1.1479816 1.1656349 1.2131032 1.2255133 1.2889535 1.3271768 1.3358363 1.3567570 1.3915197 1.4246186 1.5000328 1.5407354 1.6408194 1.6874314 1.6980378 1.7318296 1.7728348 1.8113158 1.8530649 1.8937087 1.9001474 1.9262191 1.9935212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1056.241 Mflops Seclr4(Backtransform (CPU)) : 0.050 453.299 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.22222 0.33333 432 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167742 -3.3145398 -3.3134998 -3.3112741 -3.3014189 -3.3006899 -1.6858307 -1.6745259 -0.7753028 -0.7252000 -0.5201369 -0.4918076 -0.4825178 -0.4736525 -0.4294187 -0.3521105 -0.1945812 -0.1121950 0.2836635 0.3064591 0.3141443 0.3275093 0.3375740 0.3459006 0.3504739 0.3867900 0.3886890 0.4061569 0.4248093 0.4293911 0.4661615 0.5134341 0.5269590 0.5337174 0.5402442 0.5768746 0.6324025 0.6826541 0.7135641 0.7292179 0.8452172 0.8618482 0.8771829 0.8813888 0.8858558 0.8925907 0.8968055 0.8988907 0.9009565 0.9071013 0.9102766 0.9167969 0.9180097 0.9228646 0.9284080 0.9601082 0.9928980 1.0077768 1.0307475 1.0332102 1.0606684 1.0769528 1.0886429 1.1015056 1.1374927 1.1477146 1.2101433 1.2303333 1.2807786 1.3325865 1.3338993 1.3611716 1.3940737 1.4335473 1.4995033 1.5389464 1.6772412 1.6954828 1.7147644 1.7324144 1.7653140 1.8100757 1.8370689 1.8786612 1.9016123 1.9221294 1.9737615 1.9802103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2103.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1062.497 Mflops Seclr4(Backtransform (CPU)) : 0.050 455.087 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.22222 0.41667 433 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167736 -3.3145396 -3.3135004 -3.3112745 -3.3014181 -3.3006898 -1.6858292 -1.6745275 -0.7752980 -0.7251980 -0.5203695 -0.4914575 -0.4825301 -0.4737847 -0.4294082 -0.3520256 -0.1945900 -0.1122785 0.2835224 0.3092842 0.3158399 0.3231104 0.3354712 0.3458635 0.3489685 0.3883877 0.3910546 0.4049415 0.4256145 0.4293643 0.4659687 0.5135069 0.5268986 0.5345419 0.5402138 0.5766654 0.6324267 0.6822876 0.7150669 0.7314829 0.8424208 0.8651593 0.8736803 0.8799105 0.8860596 0.8936635 0.8974787 0.8999008 0.9004604 0.9044749 0.9099054 0.9185892 0.9203498 0.9220639 0.9265402 0.9610606 0.9921592 1.0030451 1.0342252 1.0359643 1.0581245 1.0829092 1.0935032 1.1051570 1.1205423 1.1414505 1.2040065 1.2409835 1.2715565 1.3320563 1.3356271 1.3607313 1.3943896 1.4495533 1.4976262 1.5338020 1.7056779 1.7109444 1.7298752 1.7410487 1.7548600 1.8052077 1.8104630 1.8618189 1.9064203 1.9292448 1.9550578 1.9644439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 1414.944 Mflops Seclr4(Backtransform (CPU)) : 0.070 326.983 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.18519 0.22222 0.50000 434 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167738 -3.3145396 -3.3135015 -3.3112753 -3.3014187 -3.3006900 -1.6858287 -1.6745281 -0.7752963 -0.7251981 -0.5204536 -0.4913293 -0.4825347 -0.4738341 -0.4294049 -0.3519944 -0.1945933 -0.1123094 0.2834790 0.3109232 0.3161757 0.3213722 0.3344725 0.3458566 0.3485085 0.3889516 0.3919143 0.4044438 0.4259465 0.4293146 0.4659000 0.5135310 0.5268744 0.5348447 0.5402007 0.5765764 0.6324346 0.6821525 0.7156454 0.7323288 0.8413190 0.8674924 0.8711384 0.8793134 0.8861963 0.8938852 0.8979061 0.8999692 0.9010381 0.9027265 0.9096769 0.9198263 0.9202592 0.9230244 0.9247592 0.9612715 0.9921564 1.0012190 1.0356380 1.0372977 1.0568328 1.0852942 1.1009716 1.1068668 1.1073357 1.1400634 1.2017016 1.2471643 1.2658967 1.3315848 1.3363524 1.3601918 1.3943511 1.4576737 1.4959570 1.5310700 1.7111257 1.7246672 1.7325844 1.7459237 1.7724721 1.7774491 1.8029932 1.8547227 1.9086628 1.9358979 1.9497743 1.9549694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1068.077 Mflops Seclr4(Backtransform (CPU)) : 0.070 317.588 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.25926 0.00000 435 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167560 -3.3142287 -3.3138207 -3.3113029 -3.3013789 -3.3007246 -1.6847153 -1.6745547 -0.7763980 -0.7332831 -0.5186454 -0.4951579 -0.4841375 -0.4739614 -0.4209518 -0.3519845 -0.1882150 -0.1121863 0.2804709 0.2918540 0.3141769 0.3428314 0.3474388 0.3513042 0.3632574 0.3728895 0.3822889 0.4128204 0.4214618 0.4321345 0.4684584 0.5083333 0.5233862 0.5261261 0.5385049 0.5733034 0.6343648 0.6741387 0.7011794 0.7136507 0.8523377 0.8651389 0.8802371 0.8829108 0.8876879 0.8899057 0.8967983 0.8981230 0.8990102 0.9105923 0.9115224 0.9137231 0.9179731 0.9242461 0.9330738 0.9573634 0.9841750 1.0215511 1.0269304 1.0477337 1.0517372 1.0625067 1.0930659 1.0980314 1.1772952 1.1881151 1.2356624 1.2651270 1.2809447 1.2927798 1.3280966 1.3458092 1.3897439 1.4461168 1.5079934 1.5104210 1.6070609 1.6826537 1.6964235 1.7015634 1.8042985 1.8236533 1.8811425 1.8836669 1.9385504 1.9745482 1.9868220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2205.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1096.755 Mflops Seclr4(Backtransform (CPU)) : 0.050 445.503 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.25926 0.08333 436 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167557 -3.3142282 -3.3138211 -3.3113029 -3.3013792 -3.3007249 -1.6847149 -1.6745553 -0.7763974 -0.7332841 -0.5187330 -0.4950327 -0.4841425 -0.4739902 -0.4209518 -0.3519808 -0.1881852 -0.1122271 0.2800863 0.2924406 0.3146819 0.3414176 0.3469156 0.3513194 0.3616131 0.3751570 0.3829190 0.4124086 0.4216209 0.4322826 0.4683997 0.5083874 0.5233588 0.5263468 0.5384827 0.5732134 0.6343936 0.6741537 0.7015537 0.7142924 0.8519650 0.8646178 0.8807309 0.8829319 0.8873580 0.8897597 0.8962927 0.8975161 0.8999445 0.9100831 0.9122193 0.9139835 0.9172823 0.9240049 0.9329706 0.9570992 0.9865080 1.0213272 1.0257401 1.0416787 1.0573405 1.0645297 1.0889109 1.1024883 1.1699908 1.1939294 1.2260666 1.2520725 1.2885904 1.3044551 1.3313602 1.3451946 1.3889138 1.4407544 1.5034409 1.5239488 1.6094543 1.6804248 1.7015826 1.7032807 1.8034241 1.8212326 1.8810800 1.8861394 1.9348377 1.9626225 1.9910590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3872.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2178.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1032.769 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.457 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.25926 0.16667 437 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167557 -3.3142284 -3.3138216 -3.3113032 -3.3013794 -3.3007250 -1.6847136 -1.6745566 -0.7763960 -0.7332838 -0.5189684 -0.4946932 -0.4841562 -0.4740701 -0.4209510 -0.3519702 -0.1881036 -0.1123396 0.2792108 0.2939319 0.3160740 0.3376941 0.3458784 0.3512144 0.3585428 0.3796708 0.3844633 0.4112945 0.4220264 0.4326811 0.4682327 0.5085220 0.5232942 0.5269657 0.5384170 0.5729467 0.6344637 0.6741899 0.7026284 0.7160569 0.8506020 0.8640376 0.8811832 0.8832022 0.8861089 0.8897591 0.8956486 0.8976485 0.9009482 0.9094193 0.9129838 0.9143428 0.9159795 0.9234471 0.9325929 0.9571378 0.9914077 1.0196496 1.0236143 1.0366349 1.0614377 1.0699224 1.0854396 1.1079420 1.1591376 1.1928927 1.2124657 1.2401963 1.2910736 1.3179128 1.3427137 1.3483065 1.3873092 1.4318136 1.5015756 1.5423175 1.6190033 1.6794515 1.7071661 1.7125575 1.8010189 1.8154583 1.8781013 1.8918676 1.9249896 1.9458289 1.9883443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1103.271 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.005 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.25926 0.25000 438 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167558 -3.3142282 -3.3138218 -3.3113027 -3.3013791 -3.3007261 -1.6847119 -1.6745585 -0.7763944 -0.7332828 -0.5192809 -0.4942344 -0.4841747 -0.4741835 -0.4209491 -0.3519554 -0.1879916 -0.1124939 0.2782995 0.2958313 0.3180491 0.3331743 0.3442774 0.3510244 0.3556687 0.3842763 0.3863298 0.4097964 0.4224995 0.4332107 0.4680111 0.5086993 0.5232086 0.5278598 0.5383406 0.5725249 0.6345625 0.6742428 0.7042232 0.7185090 0.8480770 0.8646370 0.8802889 0.8828959 0.8854681 0.8902818 0.8959284 0.8982594 0.9011347 0.9086121 0.9115003 0.9153289 0.9168291 0.9229197 0.9319279 0.9580986 0.9947260 1.0156679 1.0233522 1.0365035 1.0626736 1.0740297 1.0878848 1.1118058 1.1485357 1.1731460 1.2100962 1.2365239 1.2889308 1.3235061 1.3409915 1.3667781 1.3893990 1.4283761 1.4999047 1.5526707 1.6408962 1.6827457 1.7161729 1.7226981 1.7968863 1.8094269 1.8659223 1.8975392 1.9114678 1.9355419 1.9781488 1.9970515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2253.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1279.548 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.787 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.18519 0.25926 0.33333 439 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167552 -3.3142273 -3.3138217 -3.3113029 -3.3013793 -3.3007258 -1.6847101 -1.6745604 -0.7763913 -0.7332813 -0.5195844 -0.4937800 -0.4841925 -0.4743020 -0.4209462 -0.3519410 -0.1878788 -0.1126490 0.2776198 0.2976789 0.3202257 0.3291312 0.3419484 0.3509076 0.3537207 0.3878374 0.3881799 0.4083545 0.4228662 0.4337356 0.4677946 0.5088715 0.5231198 0.5288083 0.5382605 0.5720305 0.6346569 0.6743005 0.7059728 0.7210018 0.8451915 0.8663868 0.8786448 0.8803649 0.8860375 0.8914031 0.8967410 0.8994030 0.9009116 0.9067511 0.9101057 0.9168516 0.9192188 0.9222854 0.9307263 0.9592309 0.9942685 1.0116038 1.0264991 1.0398628 1.0604464 1.0784302 1.0944903 1.1125599 1.1383781 1.1543647 1.2036635 1.2424802 1.2830353 1.3271455 1.3390404 1.3708715 1.3968242 1.4380139 1.4971301 1.5524586 1.6734436 1.6890177 1.7284192 1.7331033 1.7880172 1.8067236 1.8453812 1.8830570 1.9106456 1.9335642 1.9633152 1.9829360 1.9993528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1092.471 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.795 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.25926 0.41667 440 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167552 -3.3142274 -3.3138229 -3.3113035 -3.3013787 -3.3007262 -1.6847088 -1.6745619 -0.7763893 -0.7332816 -0.5198014 -0.4934503 -0.4842056 -0.4743923 -0.4209448 -0.3519306 -0.1877959 -0.1127634 0.2772375 0.2990365 0.3221430 0.3263315 0.3395853 0.3509062 0.3527235 0.3893848 0.3901151 0.4073873 0.4230497 0.4341144 0.4676379 0.5089920 0.5230522 0.5295337 0.5382039 0.5716188 0.6347248 0.6743432 0.7073563 0.7228547 0.8428707 0.8687147 0.8764336 0.8779713 0.8864689 0.8921971 0.8977012 0.8997401 0.9010789 0.9045983 0.9095273 0.9183961 0.9207165 0.9228262 0.9284230 0.9596984 0.9927717 1.0086145 1.0305217 1.0446393 1.0561915 1.0851371 1.1010877 1.1085190 1.1274503 1.1449378 1.1976873 1.2512654 1.2753303 1.3292641 1.3376898 1.3698220 1.3993503 1.4567230 1.4921458 1.5475946 1.6950541 1.7072066 1.7361019 1.7521787 1.7738993 1.8028131 1.8249112 1.8600514 1.9135309 1.9329079 1.9556912 1.9755855 1.9957456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2153.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1073.769 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.303 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.25926 0.50000 441 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167555 -3.3142279 -3.3138233 -3.3113031 -3.3013790 -3.3007266 -1.6847083 -1.6745624 -0.7763885 -0.7332811 -0.5198797 -0.4933299 -0.4842099 -0.4744259 -0.4209440 -0.3519267 -0.1877655 -0.1128056 0.2771189 0.2995392 0.3230384 0.3252591 0.3385347 0.3509313 0.3524215 0.3899459 0.3907274 0.4070691 0.4230956 0.4342588 0.4675853 0.5090301 0.5230276 0.5298044 0.5381854 0.5714596 0.6347477 0.6743596 0.7078835 0.7235335 0.8420681 0.8701514 0.8749498 0.8771845 0.8864974 0.8923564 0.8984752 0.8992139 0.9019693 0.9030696 0.9092596 0.9196290 0.9199488 0.9255334 0.9258291 0.9596989 0.9923255 1.0075070 1.0322728 1.0484008 1.0526834 1.0906476 1.1021194 1.1059899 1.1215848 1.1429276 1.1954135 1.2568953 1.2701367 1.3299485 1.3372132 1.3691690 1.3997502 1.4682529 1.4870427 1.5448596 1.6975302 1.7242731 1.7414655 1.7624779 1.7723457 1.7862678 1.8210800 1.8481110 1.9151293 1.9297498 1.9573393 1.9732459 1.9942679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2341.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1081.681 Mflops Seclr4(Backtransform (CPU)) : 0.050 448.844 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.29630 0.00000 442 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167001 -3.3141460 -3.3139141 -3.3113684 -3.3013347 -3.3007661 -1.6835282 -1.6746672 -0.7773101 -0.7412524 -0.5171991 -0.4964309 -0.4858148 -0.4752067 -0.4129627 -0.3528527 -0.1809413 -0.1130769 0.2759903 0.2830455 0.3201509 0.3421666 0.3530058 0.3570704 0.3643846 0.3715769 0.3861782 0.4153326 0.4209658 0.4357466 0.4694972 0.5019787 0.5193971 0.5232759 0.5367402 0.5681739 0.6367662 0.6657775 0.6948668 0.7071600 0.8527538 0.8706404 0.8779873 0.8822054 0.8859135 0.8911218 0.8969489 0.8973150 0.9002391 0.9105671 0.9120951 0.9133654 0.9169016 0.9245465 0.9367432 0.9535322 0.9827753 1.0125738 1.0273343 1.0462743 1.0564393 1.0666008 1.1038164 1.1090394 1.1742754 1.1991590 1.2594795 1.2648295 1.2856470 1.2859400 1.3316766 1.3459510 1.3925275 1.4431947 1.5123616 1.5213767 1.6183152 1.6507666 1.7075481 1.7205634 1.8067361 1.8517729 1.8892969 1.8894457 1.9350278 1.9676720 1.9728299 1.9958373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2050.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1048.299 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.749 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.29630 0.08333 443 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167002 -3.3141469 -3.3139139 -3.3113689 -3.3013357 -3.3007664 -1.6835278 -1.6746676 -0.7773107 -0.7412530 -0.5172791 -0.4963134 -0.4858214 -0.4752227 -0.4129684 -0.3528676 -0.1808871 -0.1131202 0.2751671 0.2837534 0.3208536 0.3407617 0.3524870 0.3573124 0.3631262 0.3738064 0.3864143 0.4148146 0.4210010 0.4360413 0.4694489 0.5020531 0.5193701 0.5234467 0.5367082 0.5680430 0.6367978 0.6658841 0.6949873 0.7078274 0.8521787 0.8698033 0.8787050 0.8821581 0.8857842 0.8908624 0.8960341 0.8973916 0.9007397 0.9101770 0.9123045 0.9133550 0.9166439 0.9241796 0.9361636 0.9538809 0.9851078 1.0125918 1.0253682 1.0450605 1.0588272 1.0673454 1.0990430 1.1138568 1.1700853 1.2006389 1.2407362 1.2619514 1.2809852 1.3098344 1.3346835 1.3452790 1.3919039 1.4403392 1.5097372 1.5311133 1.6197522 1.6528888 1.7095551 1.7211526 1.8062521 1.8477555 1.8853171 1.8949287 1.9339741 1.9567081 1.9746364 1.9998670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2178.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1161.865 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.749 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.29630 0.16667 444 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167001 -3.3141469 -3.3139138 -3.3113691 -3.3013353 -3.3007662 -1.6835267 -1.6746688 -0.7773112 -0.7412533 -0.5174933 -0.4959951 -0.4858390 -0.4752661 -0.4129826 -0.3529074 -0.1807375 -0.1132392 0.2734853 0.2851317 0.3227546 0.3375917 0.3512994 0.3574101 0.3609522 0.3784307 0.3870033 0.4134753 0.4210137 0.4368377 0.4693203 0.5022578 0.5193033 0.5239465 0.5366336 0.5676752 0.6368902 0.6661779 0.6954653 0.7095271 0.8508306 0.8686460 0.8796704 0.8824932 0.8856588 0.8905542 0.8950765 0.8978838 0.9014684 0.9095514 0.9124323 0.9133013 0.9166532 0.9237231 0.9352279 0.9552424 0.9904097 1.0128909 1.0213309 1.0432498 1.0634061 1.0692922 1.0940271 1.1197677 1.1612008 1.1972982 1.2184261 1.2538512 1.2873982 1.3202314 1.3434698 1.3544234 1.3906494 1.4357029 1.5066620 1.5491228 1.6258074 1.6588377 1.7154009 1.7238476 1.8053194 1.8374988 1.8801310 1.9008085 1.9242263 1.9494705 1.9737104 1.9963806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1084.002 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.795 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.29630 0.25000 445 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167006 -3.3141468 -3.3139140 -3.3113683 -3.3013353 -3.3007665 -1.6835252 -1.6746704 -0.7773120 -0.7412546 -0.5177771 -0.4955663 -0.4858628 -0.4753288 -0.4130022 -0.3529621 -0.1805323 -0.1134033 0.2718388 0.2863588 0.3253118 0.3343968 0.3493845 0.3571052 0.3591738 0.3833592 0.3877320 0.4118084 0.4208106 0.4378817 0.4691538 0.5025245 0.5192111 0.5246657 0.5365450 0.5671220 0.6370214 0.6665748 0.6964072 0.7116022 0.8487632 0.8684690 0.8790777 0.8828179 0.8855365 0.8901806 0.8952950 0.8985889 0.9016908 0.9088028 0.9107566 0.9145888 0.9176439 0.9234844 0.9340947 0.9569866 0.9944290 1.0143956 1.0176685 1.0431089 1.0659729 1.0718925 1.0925582 1.1244507 1.1511311 1.1789663 1.2075312 1.2528462 1.2894077 1.3215423 1.3410987 1.3770875 1.3929574 1.4353560 1.5033240 1.5622784 1.6419585 1.6672891 1.7237773 1.7304601 1.8049967 1.8235959 1.8675175 1.8984276 1.9163651 1.9496482 1.9674459 1.9805634 1.9994555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1082.029 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.303 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.29630 0.33333 446 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167005 -3.3141476 -3.3139141 -3.3113687 -3.3013356 -3.3007671 -1.6835237 -1.6746721 -0.7773131 -0.7412547 -0.5180518 -0.4951439 -0.4858863 -0.4753950 -0.4130213 -0.3530167 -0.1803257 -0.1135691 0.2706018 0.2871302 0.3278226 0.3322476 0.3467912 0.3567839 0.3581110 0.3868664 0.3889692 0.4104139 0.4202972 0.4388919 0.4689974 0.5027730 0.5191170 0.5254400 0.5364493 0.5664972 0.6371565 0.6669564 0.6976633 0.7134007 0.8467349 0.8692360 0.8776440 0.8814572 0.8859099 0.8904727 0.8962622 0.8993800 0.9016749 0.9069905 0.9096122 0.9157848 0.9189566 0.9237124 0.9326448 0.9582633 0.9946251 1.0125628 1.0211402 1.0457124 1.0646835 1.0748723 1.0952782 1.1268208 1.1411197 1.1594853 1.1997022 1.2576022 1.2864422 1.3228425 1.3387126 1.3810177 1.4046474 1.4456059 1.4992926 1.5639984 1.6703624 1.6761661 1.7334834 1.7420478 1.8044798 1.8078703 1.8481141 1.8801256 1.9219064 1.9463001 1.9492736 1.9782715 1.9884085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2238.025 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1113.092 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.549 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.29630 0.41667 447 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167005 -3.3141480 -3.3139133 -3.3113688 -3.3013357 -3.3007673 -1.6835225 -1.6746734 -0.7773128 -0.7412553 -0.5182474 -0.4948377 -0.4859031 -0.4754456 -0.4130351 -0.3530572 -0.1801734 -0.1136917 0.2698771 0.2874602 0.3296350 0.3313545 0.3443954 0.3567567 0.3574752 0.3877233 0.3911083 0.4097051 0.4196537 0.4396234 0.4688966 0.5029558 0.5190459 0.5260436 0.5363815 0.5659981 0.6372559 0.6672364 0.6987914 0.7145246 0.8454625 0.8704243 0.8765661 0.8792511 0.8864681 0.8910066 0.8974841 0.8996242 0.9022787 0.9050405 0.9091268 0.9170071 0.9195604 0.9255349 0.9306884 0.9584947 0.9937959 1.0102348 1.0264969 1.0501834 1.0609631 1.0775476 1.1006043 1.1228106 1.1339616 1.1484174 1.1939363 1.2647367 1.2803841 1.3241804 1.3369546 1.3800972 1.4098980 1.4646987 1.4934427 1.5593700 1.6829106 1.7032598 1.7426439 1.7577330 1.7855501 1.8036415 1.8337196 1.8583442 1.9229153 1.9306220 1.9511653 1.9742504 1.9885006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1092.471 Mflops Seclr4(Backtransform (CPU)) : 0.060 387.096 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.29630 0.50000 448 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166999 -3.3141478 -3.3139129 -3.3113690 -3.3013352 -3.3007670 -1.6835220 -1.6746738 -0.7773127 -0.7412554 -0.5183178 -0.4947264 -0.4859092 -0.4754644 -0.4130397 -0.3530720 -0.1801176 -0.1137364 0.2696447 0.2875334 0.3302933 0.3311988 0.3433900 0.3569236 0.3571275 0.3878489 0.3919719 0.4095540 0.4193399 0.4398895 0.4688599 0.5030201 0.5190166 0.5262749 0.5363594 0.5658042 0.6372926 0.6673455 0.6992578 0.7148944 0.8450779 0.8710366 0.8764254 0.8780203 0.8866634 0.8912127 0.8983760 0.8990333 0.9031487 0.9035954 0.9092544 0.9177446 0.9195520 0.9276270 0.9286155 0.9583251 0.9935578 1.0093402 1.0286821 1.0540794 1.0574432 1.0787672 1.1053113 1.1161362 1.1323598 1.1456886 1.1918196 1.2712921 1.2741530 1.3247321 1.3362909 1.3796401 1.4109732 1.4791259 1.4854813 1.5564206 1.6854567 1.7219638 1.7498111 1.7686412 1.7687232 1.7959108 1.8362800 1.8431805 1.9201354 1.9259930 1.9556311 1.9693303 1.9951238 1.9979768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 1589.049 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.18519 0.33333 0.00000 449 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166086 -3.3144704 -3.3136016 -3.3114702 -3.3012875 -3.3008113 -1.6823124 -1.6748779 -0.7779082 -0.7488066 -0.5150102 -0.4969666 -0.4875836 -0.4768882 -0.4054656 -0.3550159 -0.1729284 -0.1147431 0.2713495 0.2747439 0.3254165 0.3411503 0.3589753 0.3630720 0.3656717 0.3716534 0.3900773 0.4179567 0.4203063 0.4394049 0.4698495 0.4950574 0.5156173 0.5214494 0.5347834 0.5619853 0.6392356 0.6594206 0.6900368 0.7013002 0.8532935 0.8748437 0.8754205 0.8812355 0.8843543 0.8914421 0.8968025 0.8968804 0.9012826 0.9094535 0.9122791 0.9134637 0.9168229 0.9249762 0.9397637 0.9480211 0.9828874 1.0037863 1.0285624 1.0366824 1.0662139 1.0735575 1.1110568 1.1161023 1.1706899 1.2102310 1.2603796 1.2841056 1.2848906 1.2934880 1.3370351 1.3437920 1.3997116 1.4403652 1.5169469 1.5357864 1.6216935 1.6274982 1.7182050 1.7341613 1.8124367 1.8545784 1.8676004 1.8939833 1.9545220 1.9589807 1.9639692 1.9834955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1861.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1086.032 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.005 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.33333 0.08333 450 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166086 -3.3144697 -3.3136012 -3.3114699 -3.3012877 -3.3008110 -1.6823121 -1.6748782 -0.7779088 -0.7488072 -0.5150807 -0.4968585 -0.4875919 -0.4768912 -0.4054782 -0.3550418 -0.1728577 -0.1147797 0.2699497 0.2756430 0.3263423 0.3400916 0.3583090 0.3631234 0.3658830 0.3730063 0.3899799 0.4173418 0.4201941 0.4399126 0.4697985 0.4951395 0.5155972 0.5215995 0.5347620 0.5618807 0.6392424 0.6595388 0.6898367 0.7019799 0.8528715 0.8724865 0.8781620 0.8813566 0.8842195 0.8915822 0.8960141 0.8972062 0.9017503 0.9095868 0.9122445 0.9135011 0.9168012 0.9249323 0.9386638 0.9497475 0.9848127 1.0040800 1.0258923 1.0389049 1.0656743 1.0744262 1.1064533 1.1205761 1.1680175 1.2087683 1.2480121 1.2682278 1.2897344 1.3151987 1.3392855 1.3441357 1.3995583 1.4391700 1.5183268 1.5400547 1.6233294 1.6308475 1.7195857 1.7338139 1.8116569 1.8517437 1.8677311 1.8952994 1.9409010 1.9605267 1.9650914 1.9888689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1075.664 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.33333 0.16667 451 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166087 -3.3144700 -3.3136004 -3.3114702 -3.3012875 -3.3008115 -1.6823111 -1.6748792 -0.7779107 -0.7488089 -0.5152696 -0.4965672 -0.4876155 -0.4768998 -0.4055130 -0.3551129 -0.1726637 -0.1148813 0.2675645 0.2766493 0.3288402 0.3379406 0.3568974 0.3623273 0.3660958 0.3769941 0.3896728 0.4157872 0.4197664 0.4412106 0.4696561 0.4953430 0.5155330 0.5220206 0.5347056 0.5615635 0.6392652 0.6598562 0.6895599 0.7035370 0.8517891 0.8706956 0.8797081 0.8818517 0.8843328 0.8915169 0.8946701 0.8977877 0.9022969 0.9093456 0.9118410 0.9131540 0.9171131 0.9246212 0.9367741 0.9530060 0.9892327 1.0052697 1.0216326 1.0415927 1.0651279 1.0761797 1.1010037 1.1260474 1.1613760 1.2003644 1.2256546 1.2632922 1.2954480 1.3233696 1.3397150 1.3628534 1.3993842 1.4376083 1.5177280 1.5536173 1.6292065 1.6396213 1.7234997 1.7338802 1.8098954 1.8436778 1.8666944 1.8991651 1.9160579 1.9624175 1.9686053 1.9861375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 1205.485 Mflops Seclr4(Backtransform (CPU)) : 0.070 328.110 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.33333 0.25000 452 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166083 -3.3144704 -3.3136004 -3.3114703 -3.3012878 -3.3008115 -1.6823099 -1.6748805 -0.7779142 -0.7488111 -0.5155190 -0.4961760 -0.4876467 -0.4769143 -0.4055598 -0.3552103 -0.1723968 -0.1150216 0.2653404 0.2769596 0.3320653 0.3364079 0.3546806 0.3614954 0.3657816 0.3821430 0.3891859 0.4139196 0.4188641 0.4428651 0.4694709 0.4956107 0.5154427 0.5226266 0.5346441 0.5610756 0.6393180 0.6602826 0.6896557 0.7051342 0.8504929 0.8699441 0.8790322 0.8829559 0.8847873 0.8909471 0.8947042 0.8985872 0.9024591 0.9092311 0.9103957 0.9136947 0.9177157 0.9249481 0.9353015 0.9560584 0.9927177 1.0093272 1.0174273 1.0436270 1.0651655 1.0775187 1.0978427 1.1306879 1.1529473 1.1809331 1.2118254 1.2636943 1.2994634 1.3218255 1.3368441 1.3873566 1.4020516 1.4395144 1.5147182 1.5677550 1.6427763 1.6514882 1.7297634 1.7370392 1.8081616 1.8314646 1.8616827 1.8904766 1.9045417 1.9601616 1.9655732 1.9795083 1.9843550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1075.664 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.795 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.33333 0.33333 453 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166085 -3.3144707 -3.3136007 -3.3114697 -3.3012876 -3.3008121 -1.6823086 -1.6748820 -0.7779177 -0.7488136 -0.5157601 -0.4957912 -0.4876775 -0.4769310 -0.4056071 -0.3553078 -0.1721281 -0.1151645 0.2636573 0.2766813 0.3343189 0.3369473 0.3519310 0.3611481 0.3652228 0.3860895 0.3893777 0.4124225 0.4174497 0.4444251 0.4692925 0.4958607 0.5153506 0.5232796 0.5345928 0.5605222 0.6393969 0.6606957 0.6901893 0.7062080 0.8496049 0.8700158 0.8778463 0.8824433 0.8851751 0.8903731 0.8958707 0.8995620 0.9027501 0.9082273 0.9091773 0.9146052 0.9183650 0.9261140 0.9341287 0.9578789 0.9937948 1.0131552 1.0161292 1.0466985 1.0647979 1.0773352 1.0981490 1.1341983 1.1438308 1.1604873 1.2031024 1.2665859 1.3004200 1.3204313 1.3337489 1.3930351 1.4145083 1.4499290 1.5112572 1.5723279 1.6624166 1.6686865 1.7370141 1.7455822 1.8056672 1.8156209 1.8495558 1.8709661 1.9067147 1.9462775 1.9562822 1.9643870 1.9882043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1064.304 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.33333 0.41667 454 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166086 -3.3144711 -3.3136005 -3.3114701 -3.3012878 -3.3008120 -1.6823076 -1.6748830 -0.7779196 -0.7488145 -0.5159314 -0.4955129 -0.4877003 -0.4769445 -0.4056413 -0.3553791 -0.1719299 -0.1152708 0.2626497 0.2762208 0.3354572 0.3384018 0.3497404 0.3611096 0.3647153 0.3863610 0.3918727 0.4118020 0.4157935 0.4455239 0.4691652 0.4960418 0.5152814 0.5237857 0.5345612 0.5600741 0.6394631 0.6609919 0.6908533 0.7066541 0.8493696 0.8702928 0.8769317 0.8813270 0.8856913 0.8904148 0.8972789 0.8998636 0.9034791 0.9064233 0.9089091 0.9153390 0.9187017 0.9279213 0.9329486 0.9581042 0.9946552 1.0098196 1.0221564 1.0514280 1.0626854 1.0762268 1.1017778 1.1323037 1.1361628 1.1490291 1.1975020 1.2695584 1.2992095 1.3204170 1.3313312 1.3928875 1.4209736 1.4664060 1.5081965 1.5689912 1.6718383 1.6996563 1.7432681 1.7584311 1.7887426 1.8051135 1.8398831 1.8569069 1.9012945 1.9389107 1.9480176 1.9519779 1.9987505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2253.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1096.755 Mflops Seclr4(Backtransform (CPU)) : 0.060 375.519 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.33333 0.50000 455 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166080 -3.3144709 -3.3135997 -3.3114702 -3.3012875 -3.3008117 -1.6823073 -1.6748833 -0.7779201 -0.7488145 -0.5159932 -0.4954117 -0.4877085 -0.4769497 -0.4056532 -0.3554052 -0.1718571 -0.1153097 0.2623193 0.2760060 0.3361948 0.3386446 0.3489988 0.3611352 0.3645092 0.3860998 0.3931057 0.4118493 0.4148766 0.4459202 0.4691201 0.4961087 0.5152563 0.5239811 0.5345518 0.5598971 0.6394912 0.6611056 0.6911613 0.7067451 0.8493937 0.8703595 0.8766945 0.8806441 0.8858731 0.8905697 0.8979983 0.8997577 0.9045597 0.9052000 0.9089669 0.9157607 0.9188628 0.9293232 0.9320092 0.9579033 0.9951188 1.0084670 1.0245545 1.0552282 1.0599901 1.0756301 1.1052535 1.1249601 1.1363554 1.1466061 1.1955426 1.2708150 1.2983596 1.3206541 1.3303799 1.3926828 1.4225087 1.4746549 1.5065912 1.5662363 1.6752658 1.7188528 1.7473711 1.7672317 1.7700651 1.8001442 1.8415289 1.8474136 1.8970266 1.9390304 1.9427656 1.9488033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2226.505 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1058.597 Mflops Seclr4(Backtransform (CPU)) : 0.050 447.068 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.37037 0.00000 456 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164802 -3.3147857 -3.3132924 -3.3116050 -3.3012370 -3.3008594 -1.6811048 -1.6752048 -0.7780339 -0.7557047 -0.5122875 -0.4968795 -0.4893809 -0.4789742 -0.3983871 -0.3583225 -0.1644474 -0.1173857 0.2667947 0.2676224 0.3294934 0.3399435 0.3647266 0.3666786 0.3674785 0.3754288 0.3934333 0.4191526 0.4212135 0.4426498 0.4694732 0.4882643 0.5125701 0.5202102 0.5326347 0.5551451 0.6416269 0.6549384 0.6867950 0.6962475 0.8542381 0.8715652 0.8795813 0.8805362 0.8835167 0.8913235 0.8966265 0.8974659 0.9028396 0.9084286 0.9125300 0.9147254 0.9169955 0.9258345 0.9421653 0.9425171 0.9842346 0.9968964 1.0268062 1.0289343 1.0765715 1.0812013 1.1140668 1.1192250 1.1687419 1.2153295 1.2585711 1.2899257 1.2937045 1.3120328 1.3429643 1.3448829 1.4098646 1.4364156 1.5195268 1.5546995 1.6011177 1.6327226 1.7275402 1.7405942 1.8072106 1.8212569 1.8611377 1.8918239 1.9434203 1.9582186 1.9847041 1.9868391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2266.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1014.687 Mflops Seclr4(Backtransform (CPU)) : 0.050 452.406 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.37037 0.08333 457 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164816 -3.3147859 -3.3132934 -3.3116052 -3.3012370 -3.3008598 -1.6811045 -1.6752052 -0.7780363 -0.7557064 -0.5123479 -0.4967860 -0.4893898 -0.4789654 -0.3984080 -0.3583554 -0.1643685 -0.1174081 0.2647866 0.2687382 0.3306124 0.3394335 0.3638160 0.3662389 0.3698898 0.3752854 0.3930808 0.4189045 0.4205212 0.4433699 0.4693704 0.4883185 0.5125468 0.5203438 0.5326374 0.5550973 0.6415561 0.6549876 0.6863325 0.6968567 0.8539204 0.8708651 0.8801125 0.8808010 0.8833392 0.8914980 0.8963841 0.8969383 0.9028443 0.9084166 0.9124738 0.9143976 0.9169226 0.9256427 0.9389958 0.9464535 0.9855942 0.9972517 1.0240198 1.0316271 1.0749223 1.0823406 1.1104419 1.1226299 1.1662829 1.2114460 1.2565627 1.2673036 1.3058474 1.3234470 1.3403101 1.3508158 1.4100769 1.4361240 1.5240203 1.5545661 1.6055807 1.6346141 1.7284141 1.7393275 1.8066412 1.8203695 1.8622214 1.8909668 1.9295976 1.9628078 1.9817689 1.9897990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1088.418 Mflops Seclr4(Backtransform (CPU)) : 0.070 326.983 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.37037 0.16667 458 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164818 -3.3147877 -3.3132937 -3.3116052 -3.3012373 -3.3008605 -1.6811038 -1.6752059 -0.7780397 -0.7557087 -0.5125093 -0.4965335 -0.4894122 -0.4789415 -0.3984641 -0.3584444 -0.1641517 -0.1174704 0.2620579 0.2690601 0.3336681 0.3385820 0.3625303 0.3651245 0.3739746 0.3757356 0.3920645 0.4180860 0.4188137 0.4452241 0.4690868 0.4884635 0.5124921 0.5207097 0.5326442 0.5549542 0.6413797 0.6551292 0.6854520 0.6980907 0.8532688 0.8699984 0.8797952 0.8824786 0.8834939 0.8918838 0.8950204 0.8976998 0.9029321 0.9082170 0.9123648 0.9135895 0.9170143 0.9257386 0.9366426 0.9510515 0.9886875 0.9992017 1.0211568 1.0342916 1.0719784 1.0841560 1.1057585 1.1271907 1.1598382 1.1989257 1.2392087 1.2639278 1.3087883 1.3304192 1.3372919 1.3724617 1.4107625 1.4362891 1.5318590 1.5584479 1.6175642 1.6400864 1.7309521 1.7369999 1.8044439 1.8189694 1.8631119 1.8896162 1.9056532 1.9627789 1.9728328 1.9937069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1045.027 Mflops Seclr4(Backtransform (CPU)) : 0.050 456.879 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.37037 0.25000 459 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164815 -3.3147877 -3.3132937 -3.3116054 -3.3012376 -3.3008605 -1.6811029 -1.6752070 -0.7780448 -0.7557124 -0.5127215 -0.4961956 -0.4894422 -0.4789106 -0.3985401 -0.3585660 -0.1638534 -0.1175573 0.2594875 0.2683980 0.3374352 0.3388791 0.3601459 0.3646032 0.3738201 0.3811048 0.3905013 0.4161906 0.4171738 0.4475840 0.4686556 0.4886628 0.5124097 0.5212432 0.5326839 0.5547043 0.6411786 0.6553021 0.6848222 0.6990998 0.8529604 0.8694918 0.8789976 0.8830207 0.8846354 0.8917869 0.8945254 0.8984951 0.9032376 0.9083935 0.9117468 0.9131162 0.9173555 0.9265223 0.9355655 0.9552545 0.9906673 1.0045548 1.0183396 1.0361471 1.0696460 1.0848881 1.1026556 1.1312590 1.1514113 1.1790888 1.2247891 1.2663683 1.3112275 1.3283228 1.3341442 1.3974332 1.4127550 1.4400454 1.5337119 1.5699374 1.6349608 1.6492363 1.7347156 1.7370028 1.8006045 1.8173783 1.8599283 1.8794672 1.8890062 1.9550368 1.9594614 1.9931293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 2034.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1175.655 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.059 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.37037 0.33333 460 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164815 -3.3147878 -3.3132932 -3.3116056 -3.3012374 -3.3008607 -1.6811018 -1.6752081 -0.7780494 -0.7557162 -0.5129262 -0.4958647 -0.4894713 -0.4788811 -0.3986162 -0.3586876 -0.1635530 -0.1176470 0.2574874 0.2672252 0.3390005 0.3424738 0.3571935 0.3645207 0.3731426 0.3861187 0.3893537 0.4136810 0.4157595 0.4498354 0.4681667 0.4888500 0.5123288 0.5218007 0.5327575 0.5543917 0.6410251 0.6554587 0.6846485 0.6995182 0.8531633 0.8694728 0.8779229 0.8827607 0.8855442 0.8907835 0.8956850 0.8994506 0.9036519 0.9084441 0.9101269 0.9134589 0.9174610 0.9277241 0.9353424 0.9579947 0.9921402 1.0112624 1.0148403 1.0384552 1.0685755 1.0838222 1.1019942 1.1341162 1.1433127 1.1586654 1.2156781 1.2687147 1.3135152 1.3250531 1.3308611 1.4068911 1.4197030 1.4528696 1.5322670 1.5783860 1.6522992 1.6672672 1.7369794 1.7435354 1.7963990 1.8102927 1.8529393 1.8578905 1.8847587 1.9414883 1.9492106 1.9778979 1.9987712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2134.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1048.299 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.37037 0.41667 461 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164811 -3.3147882 -3.3132921 -3.3116059 -3.3012374 -3.3008600 -1.6811010 -1.6752089 -0.7780521 -0.7557186 -0.5130715 -0.4956265 -0.4894915 -0.4788605 -0.3986721 -0.3587769 -0.1633314 -0.1177141 0.2562617 0.2661681 0.3409321 0.3447652 0.3551806 0.3644173 0.3726398 0.3858722 0.3925715 0.4112361 0.4146966 0.4514665 0.4677570 0.4889849 0.5122683 0.5222251 0.5328312 0.5541231 0.6409400 0.6555730 0.6847879 0.6994804 0.8538103 0.8695775 0.8770887 0.8824651 0.8859084 0.8903474 0.8973049 0.9000287 0.9044927 0.9082566 0.9087724 0.9141225 0.9176460 0.9289651 0.9357285 0.9586674 0.9946343 1.0090980 1.0184543 1.0412938 1.0680979 1.0820288 1.1037781 1.1327743 1.1363571 1.1467682 1.2103600 1.2702408 1.3156744 1.3219995 1.3284437 1.4079094 1.4241815 1.4696577 1.5306220 1.5790567 1.6632206 1.6955960 1.7375271 1.7544961 1.7875938 1.7951569 1.8457238 1.8506025 1.8735383 1.9349899 1.9417246 1.9637798 1.9949864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2289.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 1477.134 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.287 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.18519 0.37037 0.50000 462 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164807 -3.3147881 -3.3132908 -3.3116056 -3.3012380 -3.3008589 -1.6811007 -1.6752092 -0.7780532 -0.7557190 -0.5131238 -0.4955401 -0.4894983 -0.4788533 -0.3986917 -0.3588091 -0.1632499 -0.1177388 0.2558556 0.2657469 0.3425234 0.3445331 0.3548228 0.3643124 0.3724674 0.3851911 0.3945329 0.4100265 0.4143094 0.4520697 0.4675931 0.4890325 0.5122490 0.5223868 0.5328650 0.5540111 0.6409188 0.6556120 0.6848933 0.6993924 0.8541885 0.8696235 0.8768383 0.8822312 0.8858722 0.8903040 0.8981291 0.9001800 0.9053018 0.9076625 0.9085480 0.9144462 0.9177692 0.9295410 0.9360732 0.9585263 0.9965174 1.0065765 1.0208256 1.0426729 1.0678316 1.0812684 1.1058395 1.1273872 1.1346466 1.1451770 1.2085718 1.2707335 1.3170880 1.3202321 1.3275676 1.4080020 1.4253590 1.4771744 1.5298784 1.5778184 1.6674926 1.7136519 1.7372323 1.7624812 1.7704915 1.7926283 1.8415043 1.8530979 1.8650237 1.9350949 1.9377663 1.9582843 1.9930637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2153.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1073.769 Mflops Seclr4(Backtransform (CPU)) : 0.060 371.349 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.40741 0.00000 463 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3163209 -3.3150924 -3.3129957 -3.3117728 -3.3011844 -3.3009121 -1.6799404 -1.6756620 -0.7775366 -0.7617723 -0.5092316 -0.4967153 -0.4907651 -0.4813898 -0.3916473 -0.3625722 -0.1558134 -0.1211571 0.2621490 0.2626737 0.3323124 0.3386813 0.3678763 0.3679252 0.3716901 0.3814847 0.3962838 0.4172658 0.4254802 0.4445910 0.4687242 0.4820031 0.5107667 0.5189807 0.5308958 0.5482033 0.6438078 0.6519539 0.6850050 0.6920781 0.8554277 0.8679539 0.8795060 0.8805949 0.8848274 0.8909083 0.8960493 0.8971398 0.9036654 0.9070879 0.9126431 0.9161080 0.9166911 0.9259985 0.9381348 0.9430701 0.9853269 0.9915961 1.0191984 1.0277771 1.0867654 1.0887020 1.1134621 1.1187853 1.1695643 1.2101984 1.2640633 1.2955211 1.3003687 1.3226921 1.3485701 1.3556947 1.4199673 1.4310332 1.5195181 1.5759050 1.5952313 1.6319652 1.7338786 1.7386754 1.7637010 1.8297848 1.8381505 1.8804759 1.9368799 1.9538575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2178.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 988.821 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.457 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.40741 0.08333 464 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163202 -3.3150925 -3.3129954 -3.3117725 -3.3011843 -3.3009107 -1.6799401 -1.6756622 -0.7775380 -0.7617736 -0.5092809 -0.4966498 -0.4907611 -0.4813696 -0.3916741 -0.3626079 -0.1557333 -0.1211592 0.2603336 0.2632690 0.3335560 0.3387884 0.3669066 0.3702001 0.3712104 0.3813720 0.3958021 0.4169174 0.4247923 0.4454862 0.4685342 0.4820520 0.5107486 0.5190924 0.5309491 0.5482454 0.6436324 0.6518909 0.6844294 0.6925245 0.8553570 0.8679150 0.8794044 0.8810792 0.8851878 0.8913473 0.8964211 0.8966619 0.9036929 0.9072358 0.9127833 0.9160033 0.9166170 0.9263065 0.9371080 0.9452196 0.9865621 0.9920916 1.0189368 1.0280892 1.0842704 1.0904099 1.1111473 1.1210669 1.1666933 1.2056513 1.2650311 1.2768166 1.3054707 1.3325823 1.3474420 1.3621963 1.4195742 1.4326518 1.5244555 1.5748089 1.6003682 1.6339671 1.7341476 1.7371538 1.7641616 1.8259812 1.8419352 1.8797154 1.9246129 1.9578567 1.9961919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1318.492 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.406 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.18519 0.40741 0.16667 465 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163203 -3.3150936 -3.3129951 -3.3117728 -3.3011842 -3.3009116 -1.6799396 -1.6756628 -0.7775415 -0.7617777 -0.5094127 -0.4964760 -0.4907484 -0.4813154 -0.3917491 -0.3627065 -0.1555145 -0.1211663 0.2576128 0.2627342 0.3369814 0.3393357 0.3667610 0.3689096 0.3745704 0.3812319 0.3943912 0.4158357 0.4231076 0.4477807 0.4679659 0.4821800 0.5107035 0.5193863 0.5310961 0.5483282 0.6431650 0.6517164 0.6832624 0.6932878 0.8553384 0.8679311 0.8792641 0.8813971 0.8862486 0.8920362 0.8952470 0.8972727 0.9036593 0.9072293 0.9128603 0.9151449 0.9165007 0.9265944 0.9359893 0.9493409 0.9884913 0.9948131 1.0187765 1.0282596 1.0801375 1.0920853 1.1078150 1.1247437 1.1589134 1.1925765 1.2568307 1.2676236 1.3066607 1.3317376 1.3515997 1.3821254 1.4195109 1.4365005 1.5370856 1.5742804 1.6133476 1.6394633 1.7323768 1.7364955 1.7646337 1.8201525 1.8463057 1.8779931 1.9032514 1.9552034 1.9805288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1073.769 Mflops Seclr4(Backtransform (CPU)) : 0.060 375.667 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.40741 0.25000 466 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163201 -3.3150936 -3.3129947 -3.3117727 -3.3011845 -3.3009117 -1.6799389 -1.6756635 -0.7775471 -0.7617823 -0.5095862 -0.4962491 -0.4907250 -0.4812426 -0.3918512 -0.3628404 -0.1552133 -0.1211777 0.2548702 0.2612126 0.3406676 0.3418026 0.3655814 0.3673652 0.3780142 0.3827481 0.3921691 0.4139071 0.4211501 0.4507965 0.4670154 0.4823583 0.5106389 0.5197959 0.5313375 0.5484050 0.6425691 0.6514625 0.6822182 0.6936933 0.8558451 0.8682537 0.8787166 0.8814548 0.8873666 0.8927693 0.8944530 0.8982630 0.9039236 0.9074338 0.9128464 0.9139213 0.9166332 0.9271923 0.9362928 0.9540294 0.9893462 1.0007100 1.0185041 1.0278746 1.0764908 1.0918060 1.1061667 1.1285612 1.1484768 1.1740026 1.2431546 1.2699820 1.3074565 1.3258405 1.3528519 1.4039354 1.4209836 1.4441636 1.5498286 1.5785650 1.6313503 1.6479417 1.7306350 1.7376195 1.7641465 1.8134321 1.8478719 1.8755699 1.8806724 1.9436750 1.9627989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1064.304 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.749 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.40741 0.33333 467 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163196 -3.3150931 -3.3129943 -3.3117724 -3.3011843 -3.3009118 -1.6799382 -1.6756643 -0.7775533 -0.7617870 -0.5097530 -0.4960339 -0.4906949 -0.4811712 -0.3919532 -0.3629745 -0.1549098 -0.1211917 0.2526424 0.2593662 0.3429297 0.3467752 0.3623919 0.3672694 0.3785758 0.3878071 0.3894200 0.4110246 0.4195323 0.4539519 0.4657069 0.4825357 0.5105719 0.5202049 0.5316405 0.5484283 0.6420211 0.6511865 0.6815675 0.6935912 0.8568384 0.8685974 0.8779006 0.8813965 0.8880499 0.8916601 0.8957396 0.8995004 0.9045040 0.9077631 0.9123207 0.9133397 0.9165040 0.9278499 0.9377768 0.9578559 0.9906058 1.0070376 1.0161885 1.0285333 1.0749426 1.0894037 1.1061862 1.1314857 1.1386124 1.1551179 1.2344922 1.2716109 1.3084373 1.3202785 1.3524959 1.4143687 1.4237808 1.4596318 1.5548862 1.5881119 1.6480476 1.6638562 1.7327201 1.7382383 1.7632817 1.8024889 1.8450335 1.8621590 1.8707005 1.9307926 1.9487882 1.9963818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1121.065 Mflops Seclr4(Backtransform (CPU)) : 0.050 452.406 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.40741 0.41667 468 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163199 -3.3150934 -3.3129945 -3.3117732 -3.3011840 -3.3009112 -1.6799376 -1.6756649 -0.7775579 -0.7617906 -0.5098715 -0.4958839 -0.4906682 -0.4811199 -0.3920282 -0.3630732 -0.1546862 -0.1212032 0.2512369 0.2578963 0.3458828 0.3498569 0.3601447 0.3666104 0.3788877 0.3867378 0.3932807 0.4074668 0.4185392 0.4567210 0.4641911 0.4826611 0.5105207 0.5204951 0.5319008 0.5484099 0.6416482 0.6509749 0.6812926 0.6932493 0.8580242 0.8688382 0.8770559 0.8810432 0.8883650 0.8907575 0.8973372 0.9002147 0.9053134 0.9079667 0.9110732 0.9133642 0.9164016 0.9282513 0.9397825 0.9594881 0.9938030 1.0072409 1.0162177 1.0299683 1.0754572 1.0872282 1.1064662 1.1290999 1.1331690 1.1432702 1.2295269 1.2724157 1.3099462 1.3157224 1.3518773 1.4174831 1.4255398 1.4758671 1.5553047 1.5943152 1.6582966 1.6883490 1.7314159 1.7447260 1.7627261 1.7847952 1.8364588 1.8547131 1.8628581 1.9246339 1.9415754 1.9756403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 2052.813 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1062.152 Mflops Seclr4(Backtransform (CPU)) : 0.060 387.329 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.40741 0.50000 469 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3163203 -3.3150947 -3.3129948 -3.3117742 -3.3011857 -3.3009108 -1.6799375 -1.6756652 -0.7775597 -0.7617921 -0.5099146 -0.4958308 -0.4906578 -0.4811016 -0.3920559 -0.3631097 -0.1546043 -0.1212082 0.2507631 0.2573381 0.3486066 0.3491366 0.3599670 0.3659524 0.3792411 0.3854581 0.3962602 0.4051702 0.4182069 0.4580636 0.4632853 0.4827047 0.5104959 0.5206005 0.5319959 0.5483893 0.6415134 0.6508885 0.6812306 0.6930561 0.8584586 0.8688155 0.8765641 0.8808091 0.8882489 0.8903282 0.8979586 0.9001776 0.9056915 0.9077213 0.9104954 0.9132742 0.9159985 0.9280569 0.9408484 0.9595938 0.9968220 1.0037592 1.0179614 1.0304858 1.0760182 1.0864830 1.1068456 1.1251485 1.1308226 1.1415670 1.2278830 1.2725939 1.3121517 1.3123950 1.3516039 1.4182729 1.4259707 1.4826430 1.5549502 1.5956315 1.6628366 1.7018105 1.7309362 1.7539980 1.7546040 1.7755649 1.8320226 1.8496805 1.8616652 1.9234356 1.9403887 1.9661499 1.9983513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3918.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1052.826 Mflops Seclr4(Backtransform (CPU)) : 0.060 372.079 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.44444 0.00000 470 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3161272 -3.3153843 -3.3127100 -3.3119700 -3.3011303 -3.3009650 -1.6788503 -1.6762573 -0.7762716 -0.7668941 -0.5060294 -0.4976642 -0.4906740 -0.4840067 -0.3851830 -0.3675514 -0.1473585 -0.1261247 0.2586030 0.2594093 0.3341495 0.3375006 0.3687908 0.3691024 0.3770154 0.3851325 0.4000836 0.4144250 0.4306838 0.4442251 0.4685105 0.4766458 0.5105726 0.5170496 0.5307003 0.5418004 0.6456789 0.6499889 0.6844702 0.6888249 0.8570138 0.8645541 0.8790400 0.8800499 0.8873711 0.8907088 0.8956166 0.8965795 0.9045398 0.9061178 0.9131567 0.9157615 0.9186449 0.9257354 0.9364020 0.9426925 0.9854220 0.9877808 1.0162761 1.0251412 1.0956529 1.0961326 1.1106818 1.1157248 1.1734330 1.2000889 1.2717356 1.2923723 1.3147374 1.3273782 1.3542018 1.3669228 1.4231297 1.4251068 1.5278373 1.5889879 1.6028827 1.6290856 1.7158790 1.7282324 1.7541617 1.8099552 1.8383672 1.8678480 1.9372523 1.9519189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1114.129 Mflops Seclr4(Backtransform (CPU)) : 0.060 372.810 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.44444 0.08333 471 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161275 -3.3153843 -3.3127101 -3.3119700 -3.3011304 -3.3009644 -1.6788502 -1.6762575 -0.7762734 -0.7668956 -0.5060671 -0.4976443 -0.4906420 -0.4839769 -0.3852157 -0.3675890 -0.1472849 -0.1261042 0.2573036 0.2592475 0.3354205 0.3381432 0.3685681 0.3705241 0.3763705 0.3849114 0.3996359 0.4140135 0.4301654 0.4450337 0.4683079 0.4767108 0.5105612 0.5171141 0.5308140 0.5419094 0.6454096 0.6498029 0.6839417 0.6890265 0.8571655 0.8648088 0.8790110 0.8801018 0.8878620 0.8911117 0.8957660 0.8962367 0.9044393 0.9062012 0.9131514 0.9156943 0.9183332 0.9258174 0.9364117 0.9438157 0.9865573 0.9884286 1.0163082 1.0249828 1.0926892 1.0981563 1.1092553 1.1171387 1.1699831 1.1956793 1.2714443 1.2903870 1.3029898 1.3327867 1.3585874 1.3726464 1.4205417 1.4314679 1.5317594 1.5898642 1.6066583 1.6307992 1.7157322 1.7275460 1.7540444 1.8079023 1.8395305 1.8674953 1.9277615 1.9520827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1331.774 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.193 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.18519 0.44444 0.16667 472 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161264 -3.3153842 -3.3127097 -3.3119699 -3.3011294 -3.3009640 -1.6788498 -1.6762578 -0.7762781 -0.7669003 -0.5061681 -0.4975929 -0.4905537 -0.4838949 -0.3853046 -0.3676909 -0.1470829 -0.1260488 0.2547626 0.2579404 0.3389096 0.3399817 0.3689823 0.3725473 0.3753300 0.3844003 0.3983411 0.4127748 0.4289317 0.4471020 0.4677122 0.4768890 0.5105305 0.5172803 0.5311464 0.5422073 0.6446769 0.6492874 0.6828240 0.6892399 0.8577378 0.8654904 0.8787738 0.8802215 0.8891426 0.8922487 0.8951780 0.8966599 0.9043779 0.9064627 0.9131788 0.9157248 0.9176924 0.9259803 0.9370406 0.9470681 0.9881661 0.9916217 1.0167362 1.0242498 1.0881604 1.0991446 1.1074078 1.1202352 1.1606437 1.1834620 1.2690088 1.2821827 1.2983684 1.3274088 1.3666580 1.3876874 1.4225681 1.4407052 1.5431032 1.5927300 1.6173424 1.6357748 1.7154545 1.7263806 1.7527181 1.8019125 1.8423938 1.8669026 1.9094230 1.9446701 1.9914343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1045.027 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.406 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.44444 0.25000 473 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161263 -3.3153843 -3.3127104 -3.3119699 -3.3011296 -3.3009647 -1.6788494 -1.6762582 -0.7762847 -0.7669060 -0.5063013 -0.4975304 -0.4904291 -0.4837852 -0.3854268 -0.3678308 -0.1468061 -0.1259748 0.2519606 0.2557783 0.3426999 0.3438866 0.3694541 0.3707044 0.3778527 0.3843594 0.3963602 0.4106733 0.4275154 0.4497744 0.4667536 0.4771355 0.5104782 0.5174995 0.5316346 0.5425858 0.6436925 0.6485651 0.6816937 0.6890844 0.8587933 0.8663638 0.8783613 0.8800088 0.8899555 0.8935686 0.8939625 0.8977333 0.9045292 0.9066719 0.9130006 0.9153188 0.9168947 0.9259347 0.9387447 0.9514983 0.9890623 0.9969226 1.0177157 1.0225984 1.0836588 1.0963995 1.1085298 1.1241012 1.1478796 1.1665642 1.2620791 1.2783328 1.2985660 1.3196327 1.3697295 1.3999114 1.4318723 1.4513839 1.5590150 1.5981812 1.6337320 1.6430549 1.7160027 1.7264310 1.7483680 1.7920931 1.8459310 1.8658277 1.8889520 1.9298295 1.9725035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2074.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1052.826 Mflops Seclr4(Backtransform (CPU)) : 0.050 456.879 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.44444 0.33333 474 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161269 -3.3153840 -3.3127099 -3.3119702 -3.3011297 -3.3009644 -1.6788490 -1.6762587 -0.7762905 -0.7669115 -0.5064294 -0.4974750 -0.4902998 -0.4836766 -0.3855489 -0.3679707 -0.1465276 -0.1259023 0.2495634 0.2535026 0.3461524 0.3491500 0.3670582 0.3695233 0.3802583 0.3863416 0.3942592 0.4076865 0.4263109 0.4525171 0.4655244 0.4773948 0.5104334 0.5177091 0.5321743 0.5429343 0.6427335 0.6478228 0.6808439 0.6886101 0.8602967 0.8672446 0.8777704 0.8797691 0.8902589 0.8923147 0.8961638 0.8990955 0.9050063 0.9070498 0.9125012 0.9149204 0.9162844 0.9259098 0.9417308 0.9560795 0.9903327 1.0019286 1.0171033 1.0217636 1.0814287 1.0925451 1.1103493 1.1277335 1.1349529 1.1495510 1.2553732 1.2775058 1.2995500 1.3128613 1.3706500 1.4047326 1.4409261 1.4655174 1.5729348 1.6074229 1.6490006 1.6557054 1.7195624 1.7284544 1.7409022 1.7793087 1.8459002 1.8611052 1.8724307 1.9162661 1.9574257 1.9962806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1802.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 1408.321 Mflops Seclr4(Backtransform (CPU)) : 0.050 453.299 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.18519 0.44444 0.41667 475 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161271 -3.3153836 -3.3127090 -3.3119695 -3.3011295 -3.3009647 -1.6788487 -1.6762590 -0.7762950 -0.7669156 -0.5065201 -0.4974386 -0.4902025 -0.4835980 -0.3856380 -0.3680734 -0.1463224 -0.1258500 0.2479984 0.2518073 0.3498912 0.3531557 0.3642271 0.3679256 0.3821276 0.3876689 0.3945907 0.4039255 0.4255303 0.4547830 0.4642809 0.4775874 0.5104018 0.5178545 0.5326169 0.5431718 0.6420534 0.6472642 0.6803520 0.6881026 0.8616158 0.8678793 0.8772063 0.8795783 0.8903898 0.8914836 0.8976521 0.9001021 0.9058784 0.9074807 0.9119973 0.9148895 0.9159697 0.9258591 0.9449724 0.9591522 0.9930199 1.0030203 1.0158752 1.0222016 1.0822867 1.0904265 1.1098231 1.1249706 1.1291955 1.1384731 1.2511881 1.2771239 1.3010565 1.3076242 1.3708252 1.4066831 1.4449899 1.4784940 1.5804397 1.6169755 1.6568718 1.6741956 1.7240886 1.7305649 1.7374942 1.7648791 1.8352121 1.8499868 1.8705285 1.9112653 1.9486982 1.9775203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1086.032 Mflops Seclr4(Backtransform (CPU)) : 0.050 452.406 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.44444 0.50000 476 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3161273 -3.3153834 -3.3127093 -3.3119695 -3.3011296 -3.3009641 -1.6788486 -1.6762591 -0.7762969 -0.7669178 -0.5065527 -0.4974262 -0.4901664 -0.4835695 -0.3856708 -0.3681109 -0.1462470 -0.1258310 0.2474613 0.2511819 0.3527470 0.3534451 0.3637748 0.3663198 0.3836231 0.3865637 0.3972834 0.4008423 0.4252639 0.4557497 0.4636731 0.4776584 0.5103895 0.5179074 0.5327880 0.5432550 0.6418048 0.6470548 0.6801941 0.6878838 0.8620997 0.8681256 0.8768564 0.8793222 0.8905469 0.8909461 0.8984159 0.9003971 0.9064123 0.9075975 0.9115637 0.9147747 0.9158354 0.9259257 0.9466236 0.9599788 0.9961131 1.0003638 1.0165087 1.0220115 1.0835128 1.0901990 1.1084383 1.1207194 1.1281288 1.1365711 1.2497809 1.2769761 1.3028389 1.3045490 1.3708155 1.4072731 1.4460868 1.4835592 1.5826367 1.6204393 1.6616746 1.6812101 1.7255121 1.7315604 1.7404765 1.7557251 1.8292406 1.8422044 1.8727458 1.9107895 1.9467115 1.9685108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2074.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1068.778 Mflops Seclr4(Backtransform (CPU)) : 0.070 318.925 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.48148 0.00000 477 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3159047 -3.3156567 -3.3124417 -3.3121943 -3.3010754 -3.3010199 -1.6778609 -1.6769922 -0.7741254 -0.7710134 -0.5028640 -0.4999490 -0.4890223 -0.4866408 -0.3789783 -0.3730696 -0.1394086 -0.1322546 0.2570618 0.2574158 0.3354040 0.3364416 0.3694246 0.3695908 0.3816056 0.3847121 0.4053468 0.4104281 0.4362367 0.4411657 0.4697018 0.4724725 0.5119604 0.5144175 0.5326339 0.5364621 0.6472202 0.6485562 0.6849977 0.6864657 0.8590406 0.8615115 0.8789283 0.8794125 0.8893654 0.8903286 0.8955415 0.8958293 0.9052243 0.9057952 0.9139767 0.9148780 0.9212531 0.9237837 0.9378235 0.9405228 0.9849405 0.9855919 1.0177853 1.0214550 1.1016733 1.1041230 1.1067450 1.1107190 1.1801928 1.1894101 1.2791533 1.2862772 1.3262789 1.3296523 1.3617172 1.3688800 1.4199531 1.4203888 1.5505580 1.5767474 1.6172915 1.6290016 1.7006112 1.7114958 1.7667661 1.7852365 1.8470659 1.8567234 1.9422745 1.9481479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2103.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1252.228 Mflops Seclr4(Backtransform (CPU)) : 0.050 444.744 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.48148 0.08333 478 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3159041 -3.3156557 -3.3124413 -3.3121940 -3.3010743 -3.3010189 -1.6778608 -1.6769922 -0.7741264 -0.7710144 -0.5028888 -0.4999575 -0.4889803 -0.4866020 -0.3790138 -0.3731067 -0.1393476 -0.1322121 0.2561010 0.2567926 0.3366084 0.3374510 0.3697147 0.3703556 0.3810416 0.3842868 0.4049448 0.4100097 0.4361038 0.4415534 0.4696370 0.4725253 0.5119588 0.5144383 0.5327919 0.5366190 0.6469107 0.6482750 0.6846560 0.6863856 0.8594201 0.8619547 0.8790434 0.8794735 0.8898802 0.8907811 0.8955808 0.8957692 0.9052465 0.9057097 0.9139816 0.9148282 0.9209275 0.9237849 0.9383529 0.9413706 0.9860227 0.9864165 1.0177013 1.0212771 1.0997565 1.1044048 1.1063760 1.1118585 1.1763193 1.1852591 1.2788856 1.2868000 1.3154410 1.3271388 1.3685152 1.3748710 1.4208558 1.4262987 1.5534803 1.5791118 1.6200750 1.6308483 1.7004998 1.7109966 1.7658614 1.7837471 1.8473915 1.8567158 1.9355269 1.9445143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1048.107 Mflops Seclr4(Backtransform (CPU)) : 0.060 372.810 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.48148 0.16667 479 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3159042 -3.3156557 -3.3124419 -3.3121943 -3.3010745 -3.3010192 -1.6778607 -1.6769923 -0.7741317 -0.7710195 -0.5029563 -0.4999818 -0.4888671 -0.4864988 -0.3791126 -0.3732093 -0.1391815 -0.1320966 0.2538276 0.2549107 0.3398844 0.3402202 0.3706899 0.3719806 0.3796928 0.3832204 0.4037481 0.4087503 0.4358144 0.4425237 0.4694461 0.4726563 0.5119498 0.5144896 0.5332295 0.5370437 0.6460526 0.6475045 0.6838426 0.6860447 0.8602999 0.8629229 0.8788410 0.8792817 0.8909156 0.8919936 0.8951911 0.8959123 0.9051277 0.9056499 0.9137491 0.9145650 0.9205090 0.9234391 0.9399569 0.9437333 0.9880925 0.9892293 1.0176782 1.0206801 1.0953767 1.1006529 1.1090544 1.1147208 1.1658265 1.1739087 1.2781152 1.2877288 1.3021045 1.3176425 1.3772311 1.3848521 1.4295078 1.4379043 1.5623236 1.5862449 1.6278748 1.6360498 1.7005089 1.7099042 1.7623355 1.7784821 1.8487235 1.8571510 1.9199452 1.9324190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2074.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1052.826 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.406 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.48148 0.25000 480 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3159040 -3.3156556 -3.3124418 -3.3121932 -3.3010750 -3.3010197 -1.6778606 -1.6769925 -0.7741380 -0.7710257 -0.5030455 -0.5000154 -0.4887123 -0.4863589 -0.3792471 -0.3733492 -0.1389541 -0.1319393 0.2510725 0.2523503 0.3440606 0.3445548 0.3715381 0.3726022 0.3793265 0.3824416 0.4018215 0.4066675 0.4355267 0.4437237 0.4691974 0.4728450 0.5119365 0.5145609 0.5338496 0.5376207 0.6448853 0.6464399 0.6828869 0.6854313 0.8616608 0.8641975 0.8785727 0.8791293 0.8916214 0.8929628 0.8953980 0.8968129 0.9053145 0.9059232 0.9134111 0.9143475 0.9199691 0.9232010 0.9428447 0.9475622 0.9903472 0.9931306 1.0179549 1.0196969 1.0904304 1.0955963 1.1126610 1.1184867 1.1515547 1.1584615 1.2766073 1.2878445 1.2932035 1.3085607 1.3815947 1.3911843 1.4437461 1.4516404 1.5766411 1.5980998 1.6393495 1.6436734 1.7018674 1.7096585 1.7546643 1.7688301 1.8512970 1.8580640 1.9008239 1.9150064 1.9859428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1456.628 Mflops Seclr4(Backtransform (CPU)) : 0.050 454.193 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.18519 0.48148 0.33333 481 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3159039 -3.3156553 -3.3124413 -3.3121937 -3.3010744 -3.3010187 -1.6778605 -1.6769926 -0.7741440 -0.7710323 -0.5031321 -0.5000494 -0.4885578 -0.4862199 -0.3793815 -0.3734895 -0.1387256 -0.1317821 0.2485783 0.2498759 0.3484679 0.3495960 0.3701760 0.3708859 0.3814227 0.3837301 0.3993948 0.4038346 0.4353089 0.4448330 0.4689574 0.4730468 0.5119310 0.5146297 0.5344980 0.5382008 0.6437139 0.6453478 0.6820353 0.6847138 0.8632076 0.8654701 0.8780607 0.8788363 0.8916260 0.8924206 0.8972258 0.8984106 0.9057458 0.9064324 0.9129746 0.9139315 0.9196584 0.9231128 0.9469472 0.9521652 0.9923318 0.9965070 1.0177687 1.0188102 1.0873071 1.0916157 1.1153833 1.1216019 1.1372326 1.1429766 1.2741705 1.2850524 1.2911774 1.3015901 1.3835507 1.3941622 1.4558378 1.4646958 1.5936632 1.6141570 1.6498272 1.6528544 1.7055410 1.7121077 1.7436784 1.7564367 1.8502499 1.8550652 1.8855329 1.9006943 1.9705054 1.9850648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3872.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2178.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1072.491 Mflops Seclr4(Backtransform (CPU)) : 0.050 453.299 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.48148 0.41667 482 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3159046 -3.3156547 -3.3124411 -3.3121933 -3.3010746 -3.3010191 -1.6778604 -1.6769928 -0.7741492 -0.7710368 -0.5031938 -0.5000746 -0.4884452 -0.4861192 -0.3794796 -0.3735918 -0.1385577 -0.1316673 0.2468826 0.2481195 0.3527194 0.3540200 0.3670916 0.3683069 0.3842639 0.3864224 0.3972616 0.4005277 0.4351775 0.4456021 0.4687863 0.4732022 0.5119291 0.5146769 0.5349956 0.5386208 0.6428505 0.6445382 0.6814566 0.6841318 0.8644218 0.8664873 0.8774058 0.8783361 0.8914370 0.8917688 0.8987227 0.8996409 0.9063860 0.9070016 0.9124629 0.9134776 0.9194793 0.9229487 0.9508913 0.9561767 0.9941181 0.9978513 1.0166066 1.0183566 1.0876068 1.0906634 1.1141118 1.1195008 1.1293432 1.1332021 1.2717847 1.2827381 1.2918043 1.2967442 1.3843728 1.3955375 1.4624978 1.4741601 1.6079572 1.6315799 1.6542367 1.6607761 1.7089046 1.7166808 1.7357263 1.7464786 1.8388176 1.8436314 1.8835858 1.8974000 1.9594343 1.9707435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1121.065 Mflops Seclr4(Backtransform (CPU)) : 0.050 452.406 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.48148 0.50000 483 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3159048 -3.3156553 -3.3124415 -3.3121933 -3.3010746 -3.3010192 -1.6778603 -1.6769928 -0.7741517 -0.7710393 -0.5032159 -0.5000840 -0.4884041 -0.4860828 -0.3795157 -0.3736294 -0.1384963 -0.1316255 0.2462869 0.2474870 0.3552017 0.3557590 0.3657846 0.3662744 0.3862337 0.3872646 0.3972410 0.3979464 0.4351352 0.4458737 0.4687236 0.4732595 0.5119263 0.5146949 0.5351799 0.5387759 0.6425392 0.6442387 0.6812585 0.6839127 0.8649035 0.8668447 0.8772065 0.8779881 0.8914561 0.8915094 0.8993668 0.9001393 0.9067164 0.9071769 0.9121820 0.9132772 0.9192827 0.9229932 0.9526641 0.9576848 0.9956055 0.9971847 1.0163815 1.0177585 1.0890191 1.0913193 1.1111710 1.1155145 1.1282910 1.1315359 1.2707956 1.2820204 1.2930194 1.2941781 1.3845987 1.3959552 1.4645600 1.4775341 1.6137623 1.6406225 1.6564027 1.6614286 1.7089937 1.7176505 1.7357547 1.7434354 1.8316428 1.8359830 1.8855558 1.8982110 1.9555092 1.9642565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2134.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1106.538 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.457 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.22222 0.00000 484 MATRIX SIZE 1015 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3168330 -3.3142205 -3.3138294 -3.3112266 -3.3013871 -3.3007166 -1.6848570 -1.6744587 -0.7765516 -0.7321545 -0.5206015 -0.4949738 -0.4847898 -0.4736378 -0.4205454 -0.3506108 -0.1892331 -0.1116366 0.2799233 0.2964732 0.3073088 0.3431792 0.3457690 0.3507700 0.3650300 0.3778454 0.3787521 0.4133928 0.4205000 0.4325872 0.4686106 0.5112816 0.5240482 0.5247628 0.5389058 0.5738466 0.6320750 0.6738999 0.6994367 0.7119147 0.8582344 0.8586231 0.8804370 0.8832266 0.8884317 0.8890884 0.8969748 0.8982859 0.9021880 0.9082961 0.9115146 0.9141463 0.9233691 0.9236652 0.9259686 0.9570867 0.9848622 1.0262998 1.0389871 1.0468801 1.0563228 1.0741835 1.0805113 1.0835815 1.1837008 1.1864531 1.2234438 1.2666173 1.2800451 1.3046588 1.3186556 1.3527040 1.3810561 1.4496395 1.5062715 1.5080177 1.6073498 1.6913933 1.7042600 1.7194757 1.7842620 1.7975228 1.8754175 1.8812645 1.9588533 1.9702382 1.9882542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2134.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1080.805 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.457 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.22222 0.08333 485 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3168330 -3.3142205 -3.3138291 -3.3112260 -3.3013881 -3.3007172 -1.6848567 -1.6744593 -0.7765517 -0.7321531 -0.5206923 -0.4948473 -0.4847960 -0.4736686 -0.4205397 -0.3506026 -0.1892125 -0.1116757 0.2796397 0.2969082 0.3079277 0.3415959 0.3455377 0.3507825 0.3630746 0.3790497 0.3805693 0.4129501 0.4208136 0.4326348 0.4685103 0.5112835 0.5243366 0.5247381 0.5388899 0.5737929 0.6320680 0.6738475 0.6997983 0.7126050 0.8573610 0.8588531 0.8810161 0.8831242 0.8882724 0.8892714 0.8970663 0.8977448 0.9024410 0.9082254 0.9120418 0.9140199 0.9204159 0.9256798 0.9260433 0.9567060 0.9874671 1.0271858 1.0361340 1.0416548 1.0599575 1.0767431 1.0786295 1.0871847 1.1730831 1.1973283 1.2142577 1.2499478 1.2999969 1.3034147 1.3245243 1.3520271 1.3802657 1.4411871 1.5065212 1.5190333 1.6101497 1.6894048 1.7057033 1.7252255 1.7797817 1.7992207 1.8764507 1.8833487 1.9528186 1.9562935 1.9951227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3872.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2134.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 988.821 Mflops Seclr4(Backtransform (CPU)) : 0.070 323.785 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.22222 0.22222 0.16667 486 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3168331 -3.3142208 -3.3138292 -3.3112256 -3.3013867 -3.3007177 -1.6848553 -1.6744607 -0.7765492 -0.7321523 -0.5209373 -0.4945022 -0.4848135 -0.4737539 -0.4205237 -0.3505808 -0.1891562 -0.1117827 0.2789452 0.2981523 0.3095909 0.3377152 0.3447355 0.3507346 0.3592204 0.3819612 0.3841737 0.4117228 0.4216988 0.4327423 0.4682299 0.5112985 0.5246677 0.5251424 0.5388537 0.5736378 0.6320523 0.6736999 0.7008403 0.7145048 0.8541211 0.8603648 0.8817857 0.8833342 0.8866539 0.8896742 0.8971143 0.8975238 0.9025796 0.9078310 0.9139338 0.9146963 0.9168156 0.9258225 0.9268467 0.9565313 0.9931199 1.0293650 1.0310476 1.0322570 1.0666926 1.0716350 1.0873791 1.0917185 1.1617801 1.1922436 1.2094753 1.2345443 1.2997509 1.3157149 1.3446003 1.3502543 1.3788681 1.4280532 1.5068581 1.5370984 1.6211577 1.6878780 1.7105846 1.7366669 1.7705931 1.8012468 1.8772682 1.8891816 1.9355675 1.9360373 1.9966135 1.9978371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2121.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1050.009 Mflops Seclr4(Backtransform (CPU)) : 0.050 451.514 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.22222 0.25000 487 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3168322 -3.3142190 -3.3138292 -3.3112265 -3.3013869 -3.3007183 -1.6848536 -1.6744626 -0.7765464 -0.7321494 -0.5212634 -0.4940348 -0.4848376 -0.4738750 -0.4205009 -0.3505510 -0.1890790 -0.1119292 0.2781572 0.3000197 0.3118670 0.3329372 0.3430926 0.3506464 0.3556802 0.3853486 0.3877616 0.4099614 0.4230005 0.4328035 0.4678405 0.5113126 0.5245752 0.5262819 0.5387954 0.5733566 0.6320350 0.6735028 0.7023914 0.7171377 0.8500199 0.8626983 0.8807469 0.8842575 0.8849953 0.8908105 0.8970453 0.8980279 0.9020570 0.9071148 0.9135663 0.9159445 0.9161037 0.9254019 0.9273123 0.9574961 0.9971098 1.0240847 1.0280830 1.0329393 1.0663528 1.0738963 1.0958955 1.0964555 1.1515089 1.1673102 1.2214363 1.2215940 1.2939863 1.3238927 1.3480226 1.3623252 1.3823810 1.4227931 1.5067736 1.5460962 1.6448687 1.6914325 1.7200647 1.7465876 1.7604975 1.8023153 1.8723960 1.8971767 1.9124407 1.9194741 1.9876961 1.9939556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1054.508 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.549 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.22222 0.33333 488 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3168324 -3.3142201 -3.3138302 -3.3112266 -3.3013871 -3.3007187 -1.6848518 -1.6744646 -0.7765433 -0.7321477 -0.5215808 -0.4935721 -0.4848616 -0.4740015 -0.4204793 -0.3505212 -0.1890015 -0.1120769 0.2775230 0.3021455 0.3143920 0.3282128 0.3406428 0.3506135 0.3534016 0.3883430 0.3906350 0.4080446 0.4244571 0.4327342 0.4674411 0.5113266 0.5244765 0.5274670 0.5387395 0.5729983 0.6320139 0.6732990 0.7040937 0.7198160 0.8461559 0.8656199 0.8789481 0.8808642 0.8860671 0.8918992 0.8974266 0.8993446 0.9014235 0.9056364 0.9113612 0.9177753 0.9182731 0.9247041 0.9267234 0.9587516 0.9960612 1.0188045 1.0299609 1.0375347 1.0608729 1.0812744 1.0993865 1.1042425 1.1429670 1.1440250 1.2108118 1.2326913 1.2867994 1.3289155 1.3460032 1.3634814 1.3888909 1.4350205 1.5060533 1.5432906 1.6785225 1.7006858 1.7349417 1.7496021 1.7514310 1.8035336 1.8555601 1.8856905 1.9011614 1.9185828 1.9729274 1.9887328 1.9962025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2178.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1064.304 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.22222 0.41667 489 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3168323 -3.3142194 -3.3138308 -3.3112260 -3.3013864 -3.3007181 -1.6848504 -1.6744660 -0.7765405 -0.7321450 -0.5218080 -0.4932352 -0.4848786 -0.4740968 -0.4204626 -0.3504989 -0.1889442 -0.1121852 0.2771427 0.3039341 0.3169907 0.3241157 0.3383143 0.3506456 0.3523113 0.3904360 0.3924768 0.4064789 0.4256716 0.4325609 0.4671456 0.5113406 0.5244066 0.5283687 0.5387061 0.5726849 0.6320016 0.6731607 0.7054543 0.7218042 0.8433975 0.8688234 0.8774147 0.8775528 0.8866708 0.8930072 0.8980414 0.9007322 0.9007699 0.9040730 0.9102088 0.9202424 0.9202686 0.9238923 0.9252180 0.9595969 0.9933864 1.0154435 1.0342742 1.0430071 1.0553462 1.0895036 1.1020167 1.1095930 1.1245088 1.1371147 1.2035387 1.2421466 1.2796531 1.3315387 1.3446383 1.3613492 1.3896656 1.4555111 1.5052426 1.5342881 1.7119166 1.7142305 1.7429196 1.7433202 1.7572317 1.8053807 1.8292698 1.8584911 1.9039631 1.9279570 1.9583166 1.9840126 1.9899517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1146.199 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.795 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.22222 0.50000 490 MATRIX SIZE 1016 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3168316 -3.3142195 -3.3138318 -3.3112263 -3.3013870 -3.3007185 -1.6848499 -1.6744666 -0.7765397 -0.7321434 -0.5218899 -0.4931123 -0.4848843 -0.4741327 -0.4204555 -0.3504912 -0.1889232 -0.1122253 0.2770218 0.3046555 0.3189264 0.3216466 0.3373466 0.3506717 0.3520016 0.3912049 0.3931059 0.4058539 0.4261619 0.4324564 0.4670382 0.5113393 0.5243798 0.5287001 0.5386906 0.5725565 0.6319954 0.6731030 0.7059714 0.7225333 0.8424764 0.8710293 0.8751100 0.8767832 0.8867490 0.8931801 0.8984610 0.9003969 0.9014897 0.9029020 0.9099123 0.9211807 0.9228012 0.9233821 0.9234001 0.9598527 0.9924395 1.0141612 1.0363027 1.0475916 1.0507468 1.0955011 1.1029860 1.1126068 1.1132520 1.1349822 1.2009577 1.2464107 1.2760982 1.3323033 1.3441542 1.3603662 1.3896184 1.4657650 1.5048705 1.5285096 1.7273720 1.7310623 1.7323395 1.7351133 1.7829097 1.7909283 1.8195085 1.8431996 1.9071162 1.9321310 1.9523519 1.9835749 1.9870602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1064.304 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.749 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.25926 0.00000 491 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3168537 -3.3141627 -3.3138980 -3.3112169 -3.3013510 -3.3007506 -1.6837823 -1.6744464 -0.7777666 -0.7394072 -0.5208097 -0.4965349 -0.4867995 -0.4745689 -0.4121269 -0.3498808 -0.1829405 -0.1117418 0.2749343 0.2876207 0.3112103 0.3419376 0.3510460 0.3559445 0.3674035 0.3776731 0.3830812 0.4158793 0.4198761 0.4361410 0.4699359 0.5072912 0.5191999 0.5219782 0.5378585 0.5694584 0.6327708 0.6638095 0.6907430 0.7042856 0.8578078 0.8646379 0.8785102 0.8825785 0.8879428 0.8897742 0.8974092 0.8996073 0.9028574 0.9084691 0.9119312 0.9131900 0.9216652 0.9235119 0.9290181 0.9532943 0.9836087 1.0269138 1.0394872 1.0525610 1.0624086 1.0710764 1.0892530 1.0935413 1.1872250 1.1941459 1.2351463 1.2727385 1.2836180 1.3011507 1.3182960 1.3584713 1.3769133 1.4483434 1.5126083 1.5129334 1.6186565 1.6991452 1.7004272 1.7274533 1.7917763 1.8012793 1.8862556 1.8972970 1.9572920 1.9720655 1.9751499 1.9823244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1448.043 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.005 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.22222 0.25926 0.08333 492 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168535 -3.3141624 -3.3138980 -3.3112166 -3.3013507 -3.3007509 -1.6837818 -1.6744469 -0.7777664 -0.7394065 -0.5208957 -0.4964152 -0.4868068 -0.4745893 -0.4121208 -0.3498890 -0.1829007 -0.1117844 0.2743948 0.2880539 0.3120530 0.3405070 0.3506971 0.3561274 0.3655015 0.3794033 0.3842364 0.4152405 0.4203158 0.4362015 0.4698234 0.5073157 0.5194638 0.5219473 0.5378455 0.5693823 0.6327671 0.6638615 0.6908624 0.7049988 0.8569186 0.8645615 0.8792984 0.8825524 0.8880134 0.8896945 0.8975716 0.8990393 0.9029618 0.9080214 0.9128545 0.9134110 0.9200507 0.9242676 0.9290782 0.9534092 0.9863968 1.0271074 1.0370091 1.0477472 1.0657887 1.0741697 1.0857377 1.0980290 1.1784016 1.2019106 1.2270045 1.2519864 1.2989383 1.3098351 1.3230758 1.3578594 1.3760603 1.4415251 1.5109847 1.5248031 1.6206893 1.6921908 1.7109823 1.7282140 1.7905050 1.8000412 1.8884458 1.8976363 1.9510145 1.9598176 1.9731892 1.9903514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1802.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1040.476 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.749 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.25926 0.16667 493 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168535 -3.3141629 -3.3138981 -3.3112160 -3.3013505 -3.3007512 -1.6837806 -1.6744481 -0.7777661 -0.7394057 -0.5211273 -0.4960908 -0.4868265 -0.4746459 -0.4121050 -0.3499122 -0.1827915 -0.1119016 0.2730896 0.2892035 0.3142330 0.3371338 0.3495504 0.3563502 0.3620625 0.3826506 0.3870505 0.4136359 0.4213837 0.4363436 0.4695171 0.5073767 0.5201862 0.5218643 0.5378033 0.5691494 0.6327526 0.6639995 0.6913281 0.7068279 0.8541960 0.8651714 0.8799799 0.8830053 0.8877331 0.8894036 0.8979890 0.8982413 0.9027702 0.9073103 0.9138392 0.9146716 0.9175030 0.9246721 0.9292741 0.9541351 0.9929546 1.0263500 1.0321835 1.0411682 1.0704659 1.0762180 1.0864384 1.1041188 1.1668638 1.1987469 1.2164775 1.2372109 1.3004185 1.3169673 1.3500642 1.3562497 1.3739555 1.4308366 1.5099413 1.5443697 1.6285669 1.6899119 1.7229690 1.7314302 1.7869050 1.7973808 1.8932449 1.8966526 1.9352990 1.9429941 1.9722192 1.9894772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1040.476 Mflops Seclr4(Backtransform (CPU)) : 0.050 453.299 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.25926 0.25000 494 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168530 -3.3141633 -3.3138978 -3.3112160 -3.3013507 -3.3007523 -1.6837790 -1.6744499 -0.7777663 -0.7394027 -0.5214352 -0.4956533 -0.4868534 -0.4747261 -0.4120825 -0.3499438 -0.1826416 -0.1120626 0.2716018 0.2907617 0.3169194 0.3334035 0.3473749 0.3563944 0.3592687 0.3857296 0.3903971 0.4115499 0.4227566 0.4364776 0.4690950 0.5074426 0.5212238 0.5217513 0.5377402 0.5687709 0.6327349 0.6641824 0.6922511 0.7090812 0.8507425 0.8668336 0.8788228 0.8845834 0.8864629 0.8899068 0.8977765 0.8985737 0.9022697 0.9064308 0.9131965 0.9158804 0.9176982 0.9246313 0.9290927 0.9557213 0.9985088 1.0237024 1.0289366 1.0389640 1.0699401 1.0776264 1.0936972 1.1099484 1.1555810 1.1745391 1.2159748 1.2339646 1.2972961 1.3216907 1.3538178 1.3684151 1.3793751 1.4286785 1.5082297 1.5564272 1.6474525 1.6936870 1.7326266 1.7386878 1.7814067 1.7956248 1.8834711 1.9025841 1.9215891 1.9233610 1.9699820 1.9793581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2303.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1201.662 Mflops Seclr4(Backtransform (CPU)) : 0.060 375.519 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.22222 0.25926 0.33333 495 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168529 -3.3141638 -3.3138966 -3.3112159 -3.3013509 -3.3007516 -1.6837773 -1.6744516 -0.7777652 -0.7394002 -0.5217346 -0.4952206 -0.4868800 -0.4748094 -0.4120599 -0.3499750 -0.1824906 -0.1122249 0.2703591 0.2923585 0.3191593 0.3305347 0.3445397 0.3563813 0.3576865 0.3880228 0.3933992 0.4094889 0.4241354 0.4365428 0.4686676 0.5075069 0.5216373 0.5223176 0.5376815 0.5683162 0.6327241 0.6643680 0.6934903 0.7110633 0.8477772 0.8691155 0.8771828 0.8834521 0.8865525 0.8910693 0.8980997 0.8998611 0.9015977 0.9053275 0.9117034 0.9176379 0.9197268 0.9241981 0.9284868 0.9574431 0.9976852 1.0254934 1.0267638 1.0411777 1.0654563 1.0818239 1.1015318 1.1151561 1.1446510 1.1521540 1.2078943 1.2412075 1.2918911 1.3258044 1.3513247 1.3661984 1.3896460 1.4449229 1.5059023 1.5549192 1.6777554 1.7025086 1.7377685 1.7503907 1.7738363 1.7974769 1.8635924 1.8892420 1.9072684 1.9252311 1.9613125 1.9717398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2134.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1040.476 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.25926 0.41667 496 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168534 -3.3141636 -3.3138973 -3.3112163 -3.3013503 -3.3007517 -1.6837761 -1.6744529 -0.7777644 -0.7393987 -0.5219489 -0.4949074 -0.4869001 -0.4748724 -0.4120442 -0.3499979 -0.1823796 -0.1123446 0.2695723 0.2935688 0.3203041 0.3291336 0.3421316 0.3564193 0.3569580 0.3893728 0.3954311 0.4079838 0.4251753 0.4365364 0.4683413 0.5075448 0.5215536 0.5231570 0.5376386 0.5679297 0.6327130 0.6644966 0.6945928 0.7123282 0.8459551 0.8716181 0.8758217 0.8805121 0.8873025 0.8918799 0.8985116 0.9003816 0.9014706 0.9038317 0.9106529 0.9195294 0.9220313 0.9233294 0.9271502 0.9584069 0.9942847 1.0228700 1.0327608 1.0446770 1.0611076 1.0856134 1.1085676 1.1190011 1.1315673 1.1390480 1.2013181 1.2485724 1.2864084 1.3283472 1.3493156 1.3640023 1.3910836 1.4691069 1.5031866 1.5450554 1.7096901 1.7138321 1.7374743 1.7617870 1.7692617 1.8031778 1.8388483 1.8595868 1.9061014 1.9313956 1.9507595 1.9718797 1.9965109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1096.856 Mflops Seclr4(Backtransform (CPU)) : 0.070 330.699 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.25926 0.50000 497 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3168530 -3.3141637 -3.3138976 -3.3112173 -3.3013506 -3.3007524 -1.6837757 -1.6744534 -0.7777646 -0.7393981 -0.5220259 -0.4947936 -0.4869074 -0.4748962 -0.4120380 -0.3500068 -0.1823389 -0.1123885 0.2693074 0.2940219 0.3205619 0.3288245 0.3411913 0.3564685 0.3567291 0.3898101 0.3961363 0.4074352 0.4255630 0.4365200 0.4682208 0.5075549 0.5215166 0.5234720 0.5376189 0.5677747 0.6327060 0.6645366 0.6950388 0.7127462 0.8453493 0.8729757 0.8755604 0.8786496 0.8871515 0.8921703 0.8989655 0.8997617 0.9018393 0.9029349 0.9104157 0.9204967 0.9226192 0.9236199 0.9256641 0.9585946 0.9929435 1.0217352 1.0354549 1.0465975 1.0589348 1.0875251 1.1136888 1.1181057 1.1254366 1.1347228 1.1989297 1.2517809 1.2838319 1.3291977 1.3485134 1.3631832 1.3911329 1.4826598 1.5006259 1.5382553 1.7209582 1.7251046 1.7366709 1.7545082 1.7872013 1.7973110 1.8330877 1.8381545 1.9088874 1.9278360 1.9515286 1.9731433 1.9911003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1188.138 Mflops Seclr4(Backtransform (CPU)) : 0.050 452.406 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.29630 0.00000 498 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3168358 -3.3144941 -3.3135773 -3.3112447 -3.3013102 -3.3007886 -1.6826471 -1.6745054 -0.7788306 -0.7466294 -0.5199369 -0.4976361 -0.4886800 -0.4759300 -0.4042997 -0.3503673 -0.1758003 -0.1123651 0.2698049 0.2783190 0.3157060 0.3407791 0.3567235 0.3618724 0.3692568 0.3775329 0.3884359 0.4177393 0.4200329 0.4394550 0.4707234 0.5010817 0.5166681 0.5190563 0.5369989 0.5640698 0.6338278 0.6549464 0.6832752 0.6974349 0.8574940 0.8699851 0.8761734 0.8822417 0.8866779 0.8907285 0.8976368 0.9010899 0.9015499 0.9097902 0.9121810 0.9126998 0.9207082 0.9237255 0.9325672 0.9480978 0.9837807 1.0199237 1.0428218 1.0590737 1.0600531 1.0722863 1.0996746 1.1036652 1.1865076 1.2029206 1.2542366 1.2797654 1.2888680 1.2906222 1.3258989 1.3548963 1.3841216 1.4488054 1.5186216 1.5209463 1.6274051 1.6691689 1.7119265 1.7469669 1.7902082 1.8262545 1.8912488 1.9005417 1.9479983 1.9480188 1.9723129 1.9755879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2050.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1048.299 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.749 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.29630 0.08333 499 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168358 -3.3144941 -3.3135775 -3.3112445 -3.3013105 -3.3007889 -1.6826467 -1.6745058 -0.7788314 -0.7466284 -0.5200157 -0.4975262 -0.4886884 -0.4759405 -0.4042963 -0.3503856 -0.1757464 -0.1124051 0.2689358 0.2787860 0.3167532 0.3395591 0.3562194 0.3622505 0.3677859 0.3793576 0.3889723 0.4168471 0.4206111 0.4395846 0.4706235 0.5011378 0.5168688 0.5190233 0.5369779 0.5639994 0.6338123 0.6550627 0.6830683 0.6981365 0.8566458 0.8693458 0.8774460 0.8821361 0.8867925 0.8906455 0.8979020 0.8998780 0.9022236 0.9091537 0.9121593 0.9135018 0.9198638 0.9238372 0.9322526 0.9489287 0.9861922 1.0195948 1.0405909 1.0530836 1.0664812 1.0735684 1.0956918 1.1083217 1.1815142 1.2053026 1.2453575 1.2579423 1.2911717 1.3179100 1.3278943 1.3542882 1.3835502 1.4443886 1.5158414 1.5320526 1.6289234 1.6711517 1.7140704 1.7468256 1.7901114 1.8235182 1.8919021 1.9012212 1.9459288 1.9491117 1.9540360 1.9877011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1808.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1075.664 Mflops Seclr4(Backtransform (CPU)) : 0.070 328.110 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.29630 0.16667 500 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168362 -3.3144947 -3.3135779 -3.3112442 -3.3013102 -3.3007889 -1.6826457 -1.6745069 -0.7788326 -0.7466282 -0.5202281 -0.4972289 -0.4887110 -0.4759694 -0.4042880 -0.3504364 -0.1755978 -0.1125154 0.2669538 0.2797776 0.3194147 0.3368864 0.3546757 0.3627183 0.3654203 0.3829407 0.3903874 0.4149791 0.4216125 0.4399328 0.4703502 0.5012943 0.5174309 0.5189329 0.5369328 0.5637810 0.6337759 0.6553798 0.6827656 0.6997733 0.8544529 0.8690299 0.8788014 0.8826982 0.8870695 0.8904006 0.8984240 0.8985498 0.9023531 0.9081446 0.9123372 0.9149845 0.9187432 0.9240503 0.9318314 0.9512316 0.9923165 1.0184872 1.0353389 1.0482710 1.0719949 1.0763233 1.0925131 1.1143813 1.1720729 1.2020342 1.2223730 1.2512119 1.2952384 1.3224474 1.3499325 1.3587595 1.3820924 1.4378864 1.5128180 1.5519339 1.6346633 1.6769661 1.7199878 1.7474910 1.7902684 1.8161076 1.8908025 1.9031222 1.9296677 1.9452325 1.9533131 1.9830141 1.9989143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2153.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1065.634 Mflops Seclr4(Backtransform (CPU)) : 0.070 329.403 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.29630 0.25000 501 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168360 -3.3144946 -3.3135777 -3.3112441 -3.3013107 -3.3007894 -1.6826443 -1.6745084 -0.7788344 -0.7466267 -0.5205102 -0.4968286 -0.4887425 -0.4760109 -0.4042757 -0.3505055 -0.1753939 -0.1126672 0.2647814 0.2807930 0.3223776 0.3346583 0.3520694 0.3625411 0.3640653 0.3861940 0.3925147 0.4127929 0.4225728 0.4403950 0.4699774 0.5014885 0.5182314 0.5188220 0.5368713 0.5634158 0.6337407 0.6558078 0.6828156 0.7014937 0.8519527 0.8697612 0.8782427 0.8843534 0.8869432 0.8899040 0.8977902 0.8990964 0.9021488 0.9070503 0.9121690 0.9156928 0.9192614 0.9238824 0.9312735 0.9539638 0.9980142 1.0180779 1.0296128 1.0465280 1.0738571 1.0781765 1.0942317 1.1201874 1.1619429 1.1812146 1.2116978 1.2522604 1.2962764 1.3227139 1.3481314 1.3795922 1.3852259 1.4397913 1.5091949 1.5668514 1.6491792 1.6859858 1.7276017 1.7514238 1.7915917 1.8057253 1.8796504 1.9004573 1.9211061 1.9363367 1.9567642 1.9659237 1.9858670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2068.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1065.634 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.303 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.29630 0.33333 502 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168361 -3.3144946 -3.3135769 -3.3112444 -3.3013108 -3.3007896 -1.6826429 -1.6745099 -0.7788357 -0.7466251 -0.5207841 -0.4964340 -0.4887741 -0.4760544 -0.4042636 -0.3505750 -0.1751885 -0.1128208 0.2629840 0.2815927 0.3240023 0.3344118 0.3490779 0.3620702 0.3636114 0.3878826 0.3952194 0.4108304 0.4232853 0.4408576 0.4696054 0.5016734 0.5186393 0.5191757 0.5368103 0.5629639 0.6337177 0.6562268 0.6833128 0.7026872 0.8502647 0.8711398 0.8769253 0.8846604 0.8868742 0.8902734 0.8978992 0.8996904 0.9019749 0.9057405 0.9114124 0.9168764 0.9210510 0.9237259 0.9303221 0.9564632 0.9979166 1.0226263 1.0254001 1.0474981 1.0723966 1.0785061 1.1000803 1.1258232 1.1515671 1.1587791 1.2042698 1.2576405 1.2934952 1.3242692 1.3446562 1.3781516 1.3970667 1.4577978 1.5057868 1.5675255 1.6755659 1.6966175 1.7350415 1.7604151 1.7916647 1.7971227 1.8592764 1.8835033 1.9219059 1.9293631 1.9470125 1.9596810 1.9760666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2050.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 1437.359 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.22222 0.29630 0.41667 503 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168356 -3.3144947 -3.3135760 -3.3112447 -3.3013107 -3.3007890 -1.6826418 -1.6745110 -0.7788363 -0.7466234 -0.5209799 -0.4961487 -0.4887969 -0.4760874 -0.4042539 -0.3506256 -0.1750372 -0.1129345 0.2618370 0.2820752 0.3242256 0.3355239 0.3467972 0.3618426 0.3633928 0.3883020 0.3974804 0.4095523 0.4236615 0.4412112 0.4693336 0.5017996 0.5185674 0.5198465 0.5367671 0.5625769 0.6337097 0.6565317 0.6839464 0.7032398 0.8496412 0.8721359 0.8763450 0.8827491 0.8875384 0.8909629 0.8985174 0.9000544 0.9025461 0.9045666 0.9108329 0.9182436 0.9222519 0.9245881 0.9290553 0.9577378 0.9951384 1.0225409 1.0296165 1.0498298 1.0701491 1.0778766 1.1071604 1.1314389 1.1373981 1.1459562 1.1988594 1.2636012 1.2891236 1.3260672 1.3417151 1.3769387 1.3998213 1.4818119 1.5038014 1.5575128 1.7055495 1.7058359 1.7414412 1.7738689 1.7791233 1.8022383 1.8358074 1.8610723 1.9153384 1.9304384 1.9365884 1.9580141 1.9762430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1103.271 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.289 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.29630 0.50000 504 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3168357 -3.3144943 -3.3135762 -3.3112447 -3.3013100 -3.3007889 -1.6826414 -1.6745114 -0.7788364 -0.7466229 -0.5210506 -0.4960449 -0.4888055 -0.4760997 -0.4042509 -0.3506437 -0.1749816 -0.1129763 0.2614455 0.2822312 0.3241809 0.3361005 0.3459753 0.3617933 0.3633158 0.3883151 0.3983326 0.4091335 0.4237653 0.4413429 0.4692321 0.5018448 0.5185372 0.5201071 0.5367555 0.5624232 0.6337068 0.6566436 0.6842380 0.7033676 0.8495156 0.8723688 0.8766371 0.8816047 0.8878027 0.8913167 0.8990044 0.8996446 0.9032643 0.9038322 0.9106066 0.9189944 0.9222330 0.9261812 0.9278106 0.9579992 0.9940066 1.0217407 1.0324641 1.0511580 1.0691020 1.0773479 1.1121884 1.1280810 1.1369317 1.1395666 1.1968920 1.2665274 1.2867242 1.3268345 1.3405094 1.3765111 1.4002571 1.4933379 1.5044131 1.5496306 1.7095808 1.7203897 1.7465975 1.7694832 1.7859627 1.8014857 1.8250417 1.8484246 1.9161082 1.9210527 1.9398966 1.9559558 1.9792099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1094.583 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.005 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.33333 0.00000 505 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167803 -3.3148179 -3.3132645 -3.3113092 -3.3012662 -3.3008299 -1.6814885 -1.6746574 -0.7795984 -0.7535262 -0.5181879 -0.4981759 -0.4905127 -0.4777052 -0.3970592 -0.3520311 -0.1680180 -0.1137158 0.2647100 0.2696388 0.3199513 0.3394983 0.3625826 0.3680443 0.3710061 0.3783323 0.3935855 0.4196031 0.4203322 0.4425824 0.4707844 0.4940931 0.5154070 0.5163246 0.5359601 0.5578358 0.6347891 0.6477577 0.6775909 0.6913553 0.8575278 0.8734627 0.8746293 0.8816617 0.8859646 0.8915695 0.8977043 0.8996342 0.9023477 0.9098370 0.9124856 0.9133157 0.9203226 0.9240390 0.9358268 0.9424622 0.9851811 1.0111770 1.0464188 1.0480527 1.0682691 1.0799826 1.1078405 1.1103557 1.1836647 1.2112373 1.2761148 1.2790258 1.2890654 1.2955279 1.3341480 1.3515707 1.3952132 1.4507994 1.5254535 1.5317629 1.6334733 1.6394834 1.7220756 1.7604355 1.7942794 1.8441065 1.8632020 1.8875441 1.9371305 1.9599398 1.9622594 1.9720743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1092.471 Mflops Seclr4(Backtransform (CPU)) : 0.050 454.193 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.33333 0.08333 506 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167799 -3.3148179 -3.3132633 -3.3113100 -3.3012670 -3.3008302 -1.6814882 -1.6746578 -0.7795983 -0.7535261 -0.5182579 -0.4980779 -0.4905223 -0.4777061 -0.3970604 -0.3520548 -0.1679547 -0.1137467 0.2634701 0.2701566 0.3211824 0.3386188 0.3619018 0.3680736 0.3709525 0.3795925 0.3936528 0.4183134 0.4211786 0.4428430 0.4707042 0.4941490 0.5155565 0.5163155 0.5359380 0.5578053 0.6347260 0.6478761 0.6771082 0.6919590 0.8568470 0.8716001 0.8772083 0.8817420 0.8858227 0.8915144 0.8978392 0.8991501 0.9024946 0.9096972 0.9116353 0.9142927 0.9199888 0.9238885 0.9347584 0.9443926 0.9871851 1.0107842 1.0433481 1.0491902 1.0685082 1.0810843 1.1037595 1.1148499 1.1808846 1.2101751 1.2578215 1.2720407 1.2853597 1.3243625 1.3345399 1.3522197 1.3949890 1.4485802 1.5240336 1.5394224 1.6341035 1.6444169 1.7230978 1.7593645 1.7941905 1.8406537 1.8640441 1.8887682 1.9324808 1.9495863 1.9609515 1.9817185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1818.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1065.634 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.303 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.2, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.33333 0.16667 507 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167803 -3.3148195 -3.3132633 -3.3113101 -3.3012668 -3.3008298 -1.6814873 -1.6746587 -0.7796003 -0.7535261 -0.5184472 -0.4978142 -0.4905473 -0.4777083 -0.3970645 -0.3521200 -0.1677801 -0.1138323 0.2609137 0.2708279 0.3242851 0.3369011 0.3599579 0.3674210 0.3714194 0.3827991 0.3938074 0.4163527 0.4218841 0.4435532 0.4704877 0.4942849 0.5158775 0.5163849 0.5359061 0.5576955 0.6345611 0.6481970 0.6761285 0.6932294 0.8552218 0.8706337 0.8793881 0.8823480 0.8860216 0.8914105 0.8975194 0.8989023 0.9026304 0.9092127 0.9112411 0.9150911 0.9196238 0.9239870 0.9334857 0.9483664 0.9922606 1.0101183 1.0383082 1.0485479 1.0698347 1.0832923 1.1000142 1.1202181 1.1741494 1.2033319 1.2301210 1.2694241 1.2915330 1.3287060 1.3429765 1.3682316 1.3944514 1.4460457 1.5199338 1.5577104 1.6384808 1.6558960 1.7263357 1.7576120 1.7941723 1.8320098 1.8652659 1.8914132 1.9128654 1.9450491 1.9631237 1.9796730 1.9979586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2074.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 1007.705 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.059 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.33333 0.25000 508 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167806 -3.3148195 -3.3132633 -3.3113097 -3.3012667 -3.3008309 -1.6814862 -1.6746600 -0.7796036 -0.7535261 -0.5186981 -0.4974604 -0.4905814 -0.4777133 -0.3970702 -0.3522086 -0.1675405 -0.1139506 0.2582330 0.2710972 0.3274443 0.3364389 0.3570323 0.3668156 0.3716804 0.3864188 0.3942937 0.4142783 0.4221004 0.4445442 0.4701947 0.4944645 0.5159573 0.5168802 0.5358751 0.5574707 0.6343623 0.6486222 0.6753419 0.6943192 0.8538583 0.8706910 0.8789395 0.8845578 0.8863241 0.8907401 0.8969222 0.8993384 0.9028586 0.9082650 0.9112270 0.9152675 0.9201458 0.9244267 0.9324687 0.9526440 0.9969142 1.0115243 1.0314954 1.0486930 1.0709819 1.0845493 1.0990680 1.1253193 1.1660200 1.1846443 1.2142909 1.2712549 1.2950517 1.3260689 1.3406983 1.3924904 1.3949957 1.4507250 1.5154328 1.5744781 1.6502553 1.6704840 1.7314092 1.7583897 1.7946928 1.8206610 1.8638191 1.8827143 1.9007236 1.9406376 1.9616176 1.9695192 1.9767992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2165.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1071.927 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.815 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.33333 0.33333 509 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167804 -3.3148200 -3.3132623 -3.3113100 -3.3012681 -3.3008312 -1.6814850 -1.6746613 -0.7796061 -0.7535259 -0.5189418 -0.4971126 -0.4906147 -0.4777196 -0.3970754 -0.3522974 -0.1672991 -0.1140714 0.2560286 0.2710202 0.3286822 0.3386508 0.3540385 0.3665512 0.3715446 0.3880285 0.3962119 0.4125466 0.4217831 0.4455642 0.4699065 0.4946424 0.5158879 0.5175793 0.5358383 0.5571580 0.6341950 0.6490333 0.6750251 0.6948155 0.8534686 0.8711274 0.8780968 0.8856241 0.8866174 0.8898948 0.8972302 0.8998871 0.9032609 0.9070597 0.9110105 0.9159020 0.9210083 0.9253161 0.9317415 0.9561527 0.9970445 1.0178938 1.0246974 1.0510612 1.0699846 1.0836391 1.1020737 1.1303579 1.1581346 1.1619169 1.2059444 1.2757768 1.2950772 1.3246382 1.3367284 1.3928236 1.4074049 1.4670710 1.5135227 1.5781046 1.6733388 1.6849179 1.7380135 1.7643969 1.7951364 1.8090084 1.8513307 1.8653954 1.9018947 1.9307764 1.9447253 1.9546194 1.9781843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5740.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2198.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1035.954 Mflops Seclr4(Backtransform (CPU)) : 0.070 324.888 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.33333 0.41667 510 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167801 -3.3148195 -3.3132612 -3.3113098 -3.3012666 -3.3008298 -1.6814841 -1.6746621 -0.7796075 -0.7535242 -0.5191153 -0.4968615 -0.4906384 -0.4777242 -0.3970785 -0.3523618 -0.1671208 -0.1141607 0.2546150 0.2708184 0.3289195 0.3412236 0.3521012 0.3664572 0.3713009 0.3876249 0.3988324 0.4114783 0.4211758 0.4463388 0.4696970 0.4947722 0.5158233 0.5181528 0.5358269 0.5568719 0.6340913 0.6493403 0.6750658 0.6948387 0.8539197 0.8714051 0.8777969 0.8849179 0.8872460 0.8903344 0.8983171 0.9004118 0.9040350 0.9060687 0.9108073 0.9169366 0.9215608 0.9272412 0.9309448 0.9579552 0.9957705 1.0199701 1.0250977 1.0552732 1.0662774 1.0821353 1.1079141 1.1350513 1.1431034 1.1516826 1.2009238 1.2811914 1.2921799 1.3248282 1.3332085 1.3923386 1.4116981 1.4833260 1.5194150 1.5688856 1.6956481 1.7017473 1.7459297 1.7746774 1.7870962 1.8044290 1.8298357 1.8551298 1.8984659 1.9242968 1.9328949 1.9399610 1.9866121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2200.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 999.554 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.806 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.33333 0.50000 511 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167792 -3.3148191 -3.3132606 -3.3113089 -3.3012662 -3.3008288 -1.6814837 -1.6746624 -0.7796080 -0.7535235 -0.5191782 -0.4967705 -0.4906467 -0.4777262 -0.3970801 -0.3523846 -0.1670553 -0.1141936 0.2541337 0.2707188 0.3289985 0.3421082 0.3515948 0.3664304 0.3711875 0.3872224 0.3999781 0.4111330 0.4208492 0.4466288 0.4696247 0.4948198 0.5158009 0.5183758 0.5358251 0.5567541 0.6340622 0.6494567 0.6751362 0.6947793 0.8542192 0.8715039 0.8779634 0.8842599 0.8874534 0.8906583 0.8989965 0.9004211 0.9050520 0.9051793 0.9108326 0.9174776 0.9217176 0.9291692 0.9296239 0.9583367 0.9953166 1.0184211 1.0280333 1.0603783 1.0611286 1.0815002 1.1123366 1.1334448 1.1382916 1.1485131 1.1991865 1.2851646 1.2889531 1.3253306 1.3316159 1.3921499 1.4126826 1.4880189 1.5283442 1.5597078 1.6997463 1.7163044 1.7539911 1.7743228 1.7821277 1.8032443 1.8211882 1.8493007 1.8948903 1.9249427 1.9291468 1.9330365 1.9905796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2121.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1074.428 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.262 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.37037 0.00000 512 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166859 -3.3151323 -3.3129587 -3.3114111 -3.3012203 -3.3008740 -1.6803426 -1.6749216 -0.7799111 -0.7598563 -0.5157767 -0.4983754 -0.4921247 -0.4798557 -0.3903428 -0.3547421 -0.1598567 -0.1159912 0.2599147 0.2621981 0.3236041 0.3379907 0.3684507 0.3727932 0.3728454 0.3814183 0.3973908 0.4201092 0.4225592 0.4453945 0.4700304 0.4872472 0.5142000 0.5148589 0.5345051 0.5511008 0.6353926 0.6423719 0.6739296 0.6861109 0.8579650 0.8706523 0.8780945 0.8812879 0.8857923 0.8921382 0.8973578 0.8983769 0.9036134 0.9086951 0.9138693 0.9142036 0.9201982 0.9244747 0.9376187 0.9382631 0.9871748 1.0030706 1.0376269 1.0479542 1.0769133 1.0881743 1.1130348 1.1134595 1.1812958 1.2160996 1.2713410 1.2901132 1.2998371 1.3054613 1.3410604 1.3548062 1.4078488 1.4520794 1.5313807 1.5474747 1.6159700 1.6361306 1.7286073 1.7649411 1.8025375 1.8164985 1.8406114 1.8778910 1.9349075 1.9494394 1.9750179 1.9802714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1065.634 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.985 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.37037 0.08333 513 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166875 -3.3151330 -3.3129592 -3.3114109 -3.3012204 -3.3008751 -1.6803423 -1.6749219 -0.7799122 -0.7598571 -0.5158373 -0.4982981 -0.4921288 -0.4798475 -0.3903504 -0.3547681 -0.1597886 -0.1160076 0.2583292 0.2627440 0.3249678 0.3375668 0.3676284 0.3713006 0.3756721 0.3815413 0.3971233 0.4194184 0.4227034 0.4458139 0.4699532 0.4872472 0.5141184 0.5150834 0.5345062 0.5511289 0.6352189 0.6424233 0.6733057 0.6865379 0.8574602 0.8702098 0.8794022 0.8812593 0.8856721 0.8922565 0.8972216 0.8981851 0.9034884 0.9086718 0.9129650 0.9149948 0.9199514 0.9244821 0.9350885 0.9416469 0.9888110 1.0027688 1.0376392 1.0470651 1.0757642 1.0892243 1.1089342 1.1178487 1.1788201 1.2130217 1.2681741 1.2731204 1.2944457 1.3304501 1.3401291 1.3579000 1.4079759 1.4512073 1.5351428 1.5484410 1.6206814 1.6387051 1.7293007 1.7632404 1.8027573 1.8153015 1.8412689 1.8771788 1.9235985 1.9497597 1.9733356 1.9834395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1080.110 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.480 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.37037 0.16667 514 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166875 -3.3151331 -3.3129592 -3.3114117 -3.3012203 -3.3008747 -1.6803417 -1.6749226 -0.7799148 -0.7598575 -0.5160002 -0.4980897 -0.4921392 -0.4798243 -0.3903698 -0.3548382 -0.1596006 -0.1160528 0.2554528 0.2628894 0.3284333 0.3369967 0.3653514 0.3706290 0.3790450 0.3825921 0.3963316 0.4179695 0.4225739 0.4469865 0.4697426 0.4872617 0.5139930 0.5156169 0.5345021 0.5511937 0.6347558 0.6425558 0.6719449 0.6873283 0.8565677 0.8700812 0.8806676 0.8824537 0.8855970 0.8924045 0.8963783 0.8988953 0.9035073 0.9087824 0.9119508 0.9151254 0.9198969 0.9247210 0.9335992 0.9463779 0.9929135 1.0025982 1.0375572 1.0439571 1.0742337 1.0909629 1.1056898 1.1223781 1.1723789 1.2027307 1.2437229 1.2739531 1.2975371 1.3353350 1.3412285 1.3779152 1.4083399 1.4510608 1.5350894 1.5610171 1.6322891 1.6466027 1.7315480 1.7597141 1.8028895 1.8125871 1.8420118 1.8749575 1.9025250 1.9458446 1.9663026 1.9867507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2191.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 911.883 Mflops Seclr4(Backtransform (CPU)) : 0.060 388.847 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.22222 0.37037 0.25000 515 MATRIX SIZE 1024 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166877 -3.3151333 -3.3129595 -3.3114120 -3.3012205 -3.3008754 -1.6803408 -1.6749236 -0.7799191 -0.7598589 -0.5162165 -0.4978135 -0.4921496 -0.4797945 -0.3903966 -0.3549344 -0.1593426 -0.1161164 0.2524826 0.2623211 0.3318284 0.3382430 0.3621880 0.3704537 0.3798469 0.3864299 0.3953244 0.4164265 0.4217105 0.4486232 0.4694342 0.4872754 0.5138877 0.5163026 0.5345190 0.5512150 0.6341466 0.6427100 0.6706134 0.6877935 0.8562843 0.8701849 0.8800027 0.8847559 0.8858204 0.8918532 0.8958814 0.8995615 0.9037620 0.9088521 0.9113614 0.9148582 0.9199955 0.9256019 0.9327648 0.9515395 0.9955229 1.0059346 1.0333084 1.0425707 1.0737148 1.0912250 1.1045815 1.1267917 1.1640088 1.1846490 1.2272704 1.2766769 1.3009814 1.3313963 1.3387767 1.4014674 1.4088671 1.4569916 1.5322998 1.5783519 1.6481416 1.6597092 1.7349227 1.7579730 1.8017737 1.8093496 1.8412722 1.8664170 1.8847233 1.9366574 1.9537752 1.9852472 1.9955870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2153.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1314.614 Mflops Seclr4(Backtransform (CPU)) : 0.070 329.403 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.22222 0.37037 0.33333 516 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166868 -3.3151333 -3.3129580 -3.3114115 -3.3012210 -3.3008750 -1.6803398 -1.6749246 -0.7799221 -0.7598589 -0.5164262 -0.4975457 -0.4921553 -0.4797653 -0.3904223 -0.3550300 -0.1590824 -0.1161824 0.2500203 0.2614198 0.3332837 0.3421845 0.3591545 0.3703493 0.3796279 0.3888184 0.3961361 0.4151878 0.4200905 0.4503090 0.4691046 0.4872968 0.5138141 0.5170128 0.5345550 0.5511621 0.6335748 0.6428552 0.6697060 0.6877395 0.8569488 0.8705959 0.8792886 0.8855374 0.8871053 0.8905872 0.8966942 0.9002491 0.9043322 0.9085891 0.9112246 0.9150765 0.9204809 0.9270697 0.9326682 0.9561236 0.9954556 1.0133282 1.0251527 1.0445626 1.0730893 1.0900467 1.1063335 1.1311200 1.1555755 1.1643672 1.2178165 1.2793695 1.3038666 1.3275606 1.3351339 1.4093581 1.4138927 1.4714575 1.5334950 1.5860970 1.6704100 1.6753179 1.7389375 1.7615436 1.7993358 1.8041812 1.8389551 1.8468552 1.8765302 1.9243003 1.9412063 1.9658185 1.9920310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2198.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1028.223 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.037 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.37037 0.41667 517 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166867 -3.3151338 -3.3129568 -3.3114112 -3.3012203 -3.3008740 -1.6803391 -1.6749252 -0.7799243 -0.7598590 -0.5165760 -0.4973556 -0.4921571 -0.4797441 -0.3904414 -0.3551001 -0.1588906 -0.1162318 0.2484259 0.2606391 0.3341241 0.3455340 0.3574589 0.3700441 0.3794626 0.3878797 0.3993760 0.4144637 0.4181506 0.4515749 0.4688338 0.4873112 0.5137680 0.5175565 0.5345957 0.5510679 0.6331779 0.6429562 0.6692622 0.6874207 0.8582205 0.8707932 0.8787149 0.8857822 0.8875249 0.8901557 0.8981282 0.9007087 0.9052817 0.9077798 0.9110087 0.9158906 0.9206781 0.9285781 0.9331764 0.9587066 0.9958659 1.0173784 1.0209744 1.0464563 1.0713505 1.0891176 1.1105758 1.1346511 1.1442018 1.1523162 1.2125498 1.2811672 1.3058678 1.3248179 1.3323677 1.4096855 1.4180708 1.4845787 1.5426987 1.5802043 1.6866976 1.6987291 1.7435314 1.7693459 1.7904587 1.7970339 1.8277688 1.8424816 1.8651465 1.9164355 1.9325720 1.9484498 1.9885187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1907.965 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 1543.522 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.287 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.22222 0.37037 0.50000 518 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166861 -3.3151333 -3.3129572 -3.3114109 -3.3012209 -3.3008737 -1.6803388 -1.6749255 -0.7799255 -0.7598592 -0.5166301 -0.4972876 -0.4921572 -0.4797368 -0.3904481 -0.3551255 -0.1588201 -0.1162502 0.2478779 0.2603331 0.3345075 0.3465299 0.3572359 0.3698010 0.3794536 0.3871260 0.4010406 0.4142679 0.4171240 0.4520467 0.4687271 0.4873138 0.5137494 0.5177652 0.5346122 0.5510146 0.6330378 0.6429846 0.6691396 0.6872431 0.8588061 0.8707466 0.8786448 0.8855350 0.8873231 0.8901430 0.8986842 0.9006910 0.9059528 0.9071866 0.9109655 0.9162132 0.9205882 0.9291577 0.9335207 0.9593111 0.9963868 1.0146784 1.0236472 1.0470953 1.0702362 1.0888572 1.1142416 1.1341593 1.1381996 1.1495689 1.2107828 1.2817555 1.3066123 1.3237671 1.3313404 1.4097579 1.4190230 1.4888668 1.5531966 1.5709356 1.6917293 1.7133017 1.7488945 1.7705575 1.7803541 1.7947393 1.8234386 1.8458019 1.8555104 1.9149848 1.9292007 1.9415353 1.9865882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3953.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2223.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1259.543 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.625 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.40741 0.00000 519 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165578 -3.3154328 -3.3126686 -3.3115480 -3.3011727 -3.3009222 -1.6792435 -1.6753125 -0.7796201 -0.7654374 -0.5129129 -0.4990371 -0.4928073 -0.4823055 -0.3840709 -0.3583247 -0.1516165 -0.1193441 0.2557482 0.2564237 0.3265623 0.3362958 0.3742042 0.3746235 0.3750604 0.3867080 0.3994384 0.4188571 0.4273785 0.4473898 0.4686969 0.4809287 0.5130649 0.5147967 0.5327678 0.5443956 0.6355578 0.6387110 0.6722177 0.6817293 0.8587124 0.8677034 0.8797203 0.8808303 0.8867927 0.8923899 0.8965757 0.8973422 0.9043576 0.9074470 0.9144494 0.9159353 0.9201334 0.9249602 0.9337558 0.9393350 0.9881818 0.9962015 1.0307619 1.0468080 1.0852787 1.0961189 1.1132860 1.1155868 1.1811761 1.2148295 1.2678871 1.2906402 1.3148127 1.3182932 1.3455825 1.3640978 1.4213904 1.4507069 1.5350103 1.5681081 1.6051126 1.6333461 1.7335750 1.7584461 1.7669943 1.8178589 1.8179639 1.8687760 1.9336592 1.9399456 1.9885549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1073.769 Mflops Seclr4(Backtransform (CPU)) : 0.070 322.001 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.40741 0.08333 520 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165571 -3.3154319 -3.3126686 -3.3115476 -3.3011722 -3.3009211 -1.6792433 -1.6753127 -0.7796208 -0.7654375 -0.5129631 -0.4989968 -0.4927899 -0.4822881 -0.3840833 -0.3583501 -0.1515475 -0.1193416 0.2539861 0.2568826 0.3279894 0.3363860 0.3732484 0.3737094 0.3775040 0.3866275 0.3990356 0.4185558 0.4271058 0.4479560 0.4685890 0.4808871 0.5130130 0.5150257 0.5327882 0.5444955 0.6352514 0.6386399 0.6715959 0.6819386 0.8584929 0.8680077 0.8807814 0.8809291 0.8867297 0.8927013 0.8963950 0.8976933 0.9043218 0.9075537 0.9142360 0.9161056 0.9199823 0.9252962 0.9332462 0.9411694 0.9897009 0.9961191 1.0311162 1.0458461 1.0836606 1.0972088 1.1107416 1.1184346 1.1782547 1.2107302 1.2679915 1.2846381 1.2979673 1.3407430 1.3439103 1.3680698 1.4217997 1.4510587 1.5407658 1.5663703 1.6108229 1.6360858 1.7340978 1.7560986 1.7684973 1.8129309 1.8224699 1.8678630 1.9201219 1.9440029 1.9836686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1096.856 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.145 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.40741 0.16667 521 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165577 -3.3154319 -3.3126682 -3.3115481 -3.3011717 -3.3009219 -1.6792428 -1.6753131 -0.7796239 -0.7654389 -0.5130980 -0.4988905 -0.4927409 -0.4822411 -0.3841180 -0.3584205 -0.1513594 -0.1193364 0.2510903 0.2563391 0.3316651 0.3370174 0.3707612 0.3735152 0.3816080 0.3864405 0.3978373 0.4177890 0.4261828 0.4495429 0.4682472 0.4807633 0.5129234 0.5155960 0.5328357 0.5447451 0.6343977 0.6384268 0.6701837 0.6822129 0.8583763 0.8686134 0.8808402 0.8823798 0.8871053 0.8932117 0.8954565 0.8986685 0.9042832 0.9078420 0.9135693 0.9159465 0.9196207 0.9259298 0.9327200 0.9450640 0.9931527 0.9965865 1.0321919 1.0422993 1.0808324 1.0985011 1.1082686 1.1223680 1.1704044 1.1988596 1.2601187 1.2753828 1.2975908 1.3375792 1.3517748 1.3853481 1.4233014 1.4533711 1.5534068 1.5663629 1.6247347 1.6438023 1.7353779 1.7518663 1.7707057 1.8076357 1.8258096 1.8652209 1.8995696 1.9397221 1.9699783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1861.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1105.425 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.145 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.40741 0.25000 522 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165574 -3.3154316 -3.3126688 -3.3115478 -3.3011719 -3.3009222 -1.6792422 -1.6753138 -0.7796286 -0.7654408 -0.5132774 -0.4987555 -0.4926677 -0.4821783 -0.3841655 -0.3585169 -0.1511003 -0.1193309 0.2480214 0.2549660 0.3353905 0.3396596 0.3674252 0.3736040 0.3846720 0.3881796 0.3959518 0.4167831 0.4245273 0.4518359 0.4676578 0.4806043 0.5128601 0.5163334 0.5329334 0.5450487 0.6332304 0.6381103 0.6686956 0.6821212 0.8590072 0.8692732 0.8805398 0.8835767 0.8878385 0.8930823 0.8952751 0.8995849 0.9046133 0.9083171 0.9131887 0.9152609 0.9196606 0.9267140 0.9332691 0.9502861 0.9938535 1.0017177 1.0331884 1.0359702 1.0794168 1.0970579 1.1086162 1.1265752 1.1600537 1.1814503 1.2465181 1.2766026 1.2996637 1.3313126 1.3523268 1.4029794 1.4263333 1.4616084 1.5579285 1.5800565 1.6435731 1.6554005 1.7368150 1.7493428 1.7720226 1.8014206 1.8278477 1.8598123 1.8795217 1.9282495 1.9521584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1086.032 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.289 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.40741 0.33333 523 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165566 -3.3154312 -3.3126677 -3.3115477 -3.3011720 -3.3009211 -1.6792414 -1.6753146 -0.7796329 -0.7654424 -0.5134515 -0.4986308 -0.4925882 -0.4821163 -0.3842123 -0.3586130 -0.1508392 -0.1193274 0.2454170 0.2533743 0.3375917 0.3445513 0.3641784 0.3732692 0.3848295 0.3922133 0.3947556 0.4155736 0.4224026 0.4543406 0.4668317 0.4804668 0.5128343 0.5170655 0.5330648 0.5453010 0.6320647 0.6377639 0.6675517 0.6816623 0.8604439 0.8698739 0.8799329 0.8840614 0.8888304 0.8917572 0.8969740 0.9005145 0.9052570 0.9087110 0.9130396 0.9148639 0.9195792 0.9274493 0.9349742 0.9556176 0.9940054 1.0088206 1.0257989 1.0354744 1.0796158 1.0946033 1.1109372 1.1306389 1.1498366 1.1628879 1.2372609 1.2781460 1.3017261 1.3257072 1.3513014 1.4109217 1.4291260 1.4767154 1.5615907 1.5928505 1.6658792 1.6703342 1.7372609 1.7515328 1.7723313 1.7922569 1.8289401 1.8485460 1.8643146 1.9149912 1.9372178 1.9826553 1.9993917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2341.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1056.719 Mflops Seclr4(Backtransform (CPU)) : 0.070 324.246 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.40741 0.41667 524 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3165559 -3.3154312 -3.3126667 -3.3115480 -3.3011714 -3.3009208 -1.6792409 -1.6753151 -0.7796359 -0.7654436 -0.5135756 -0.4985461 -0.4925257 -0.4820711 -0.3842464 -0.3586837 -0.1506470 -0.1193258 0.2437067 0.2521450 0.3393533 0.3484206 0.3622671 0.3721213 0.3855802 0.3902811 0.3989680 0.4140081 0.4205795 0.4564378 0.4659437 0.4803741 0.5128228 0.5176077 0.5331862 0.5454501 0.6312084 0.6374828 0.6668798 0.6811460 0.8619997 0.8702460 0.8792790 0.8841002 0.8893963 0.8906711 0.8983254 0.9009467 0.9062358 0.9088089 0.9127207 0.9151050 0.9196359 0.9278022 0.9372672 0.9592197 0.9955769 1.0133241 1.0189588 1.0351425 1.0798797 1.0939845 1.1141119 1.1334368 1.1410197 1.1489061 1.2319730 1.2789928 1.3032504 1.3217355 1.3503865 1.4137009 1.4302480 1.4900427 1.5700096 1.5937774 1.6804096 1.6948856 1.7359162 1.7579532 1.7725008 1.7776791 1.8281478 1.8397302 1.8501771 1.9069882 1.9298159 1.9596488 1.9926330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1241.179 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.289 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.22222 0.40741 0.50000 525 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3165562 -3.3154312 -3.3126665 -3.3115484 -3.3011728 -3.3009207 -1.6792407 -1.6753153 -0.7796363 -0.7654441 -0.5136208 -0.4985165 -0.4925024 -0.4820551 -0.3842592 -0.3587097 -0.1505765 -0.1193258 0.2431131 0.2516862 0.3401583 0.3496083 0.3620235 0.3712719 0.3867712 0.3884412 0.4012490 0.4129441 0.4198931 0.4573144 0.4655035 0.4803381 0.5128210 0.5178055 0.5332298 0.5454899 0.6308952 0.6373749 0.6666598 0.6809199 0.8627020 0.8703176 0.8789176 0.8840386 0.8895471 0.8900630 0.8989105 0.9009841 0.9066667 0.9084758 0.9124869 0.9152666 0.9193662 0.9277667 0.9383979 0.9602661 0.9973117 1.0108118 1.0200282 1.0343177 1.0798790 1.0942644 1.1167984 1.1325345 1.1370309 1.1446972 1.2301976 1.2792076 1.3038458 1.3202301 1.3500426 1.4144190 1.4304711 1.4949041 1.5785954 1.5879941 1.6861016 1.7101021 1.7351007 1.7614771 1.7661293 1.7733448 1.8278047 1.8386243 1.8408421 1.9051753 1.9292476 1.9486381 1.9900240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3941.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2086.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 971.993 Mflops Seclr4(Backtransform (CPU)) : 0.060 373.541 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.22222 0.44444 0.00000 526 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3163920 -3.3157115 -3.3123951 -3.3117177 -3.3011226 -3.3009707 -1.6782215 -1.6758390 -0.7785891 -0.7701425 -0.5097952 -0.5008889 -0.4919454 -0.4849346 -0.3781712 -0.3625954 -0.1436111 -0.1238496 0.2525759 0.2525930 0.3289386 0.3345307 0.3760289 0.3762374 0.3796945 0.3899072 0.4020401 0.4162549 0.4335717 0.4475972 0.4677213 0.4754595 0.5130479 0.5149248 0.5313900 0.5384120 0.6354407 0.6365481 0.6721357 0.6781577 0.8598353 0.8651093 0.8803008 0.8805020 0.8888801 0.8924627 0.8958954 0.8961665 0.9051734 0.9068124 0.9153880 0.9173854 0.9203965 0.9253675 0.9322317 0.9391131 0.9875146 0.9909732 1.0293934 1.0432224 1.0929208 1.1031655 1.1107501 1.1159136 1.1843390 1.2082535 1.2689739 1.2856293 1.3290862 1.3322169 1.3478348 1.3704782 1.4322804 1.4468895 1.5421441 1.5868565 1.6083808 1.6256668 1.7266589 1.7410069 1.7432510 1.7924392 1.8297736 1.8587210 1.9350139 1.9354704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2074.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1014.954 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.406 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.44444 0.08333 527 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163921 -3.3157105 -3.3123957 -3.3117169 -3.3011215 -3.3009701 -1.6782213 -1.6758391 -0.7785901 -0.7701430 -0.5098346 -0.5008830 -0.4919099 -0.4849086 -0.3781888 -0.3626196 -0.1435468 -0.1238279 0.2509709 0.2526989 0.3303256 0.3351003 0.3755802 0.3777538 0.3789865 0.3895756 0.4018284 0.4160627 0.4333048 0.4481465 0.4675828 0.4754019 0.5130369 0.5151397 0.5314346 0.5385527 0.6350267 0.6363321 0.6716078 0.6781464 0.8599089 0.8657124 0.8806227 0.8809673 0.8890982 0.8928098 0.8954619 0.8968003 0.9050897 0.9069000 0.9153656 0.9172591 0.9201022 0.9255212 0.9325042 0.9401731 0.9888327 0.9912669 1.0295583 1.0424279 1.0912556 1.1044320 1.1089115 1.1176699 1.1808046 1.2038942 1.2693506 1.2866196 1.3083804 1.3418576 1.3542528 1.3746207 1.4331497 1.4495391 1.5469559 1.5865841 1.6128383 1.6287843 1.7267012 1.7394019 1.7448633 1.7912392 1.8300274 1.8580725 1.9225530 1.9384755 1.9956653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2238.025 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1078.843 Mflops Seclr4(Backtransform (CPU)) : 0.070 321.368 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.44444 0.16667 528 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163918 -3.3157102 -3.3123956 -3.3117167 -3.3011214 -3.3009706 -1.6782210 -1.6758394 -0.7785932 -0.7701449 -0.5099405 -0.5008689 -0.4918143 -0.4848399 -0.3782361 -0.3626877 -0.1433714 -0.1237690 0.2482835 0.2514434 0.3339716 0.3368500 0.3755626 0.3762936 0.3813432 0.3887790 0.4011525 0.4154523 0.4324950 0.4497164 0.4671159 0.4752524 0.5130302 0.5156857 0.5315819 0.5389417 0.6338852 0.6357053 0.6703640 0.6779401 0.8604230 0.8667939 0.8807901 0.8818925 0.8894549 0.8937660 0.8945899 0.8980290 0.9051093 0.9072301 0.9150963 0.9170142 0.9196194 0.9257767 0.9334173 0.9432934 0.9917227 0.9926598 1.0299132 1.0396316 1.0879482 1.1041315 1.1082671 1.1210797 1.1713851 1.1920287 1.2692841 1.2874952 1.2926317 1.3341835 1.3647280 1.3867648 1.4374827 1.4562066 1.5603362 1.5873811 1.6244187 1.6374967 1.7269790 1.7373880 1.7463742 1.7871148 1.8309791 1.8564115 1.9043002 1.9315045 1.9779067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2134.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1072.491 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.749 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.44444 0.25000 529 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163917 -3.3157099 -3.3123948 -3.3117167 -3.3011218 -3.3009700 -1.6782206 -1.6758398 -0.7785975 -0.7701475 -0.5100814 -0.5008534 -0.4916822 -0.4847469 -0.3783010 -0.3627811 -0.1431303 -0.1236898 0.2452595 0.2494012 0.3380318 0.3404567 0.3724438 0.3761197 0.3846559 0.3889645 0.3999332 0.4143507 0.4312489 0.4520442 0.4662633 0.4751020 0.5130710 0.5163846 0.5318160 0.5394613 0.6322883 0.6348074 0.6689742 0.6773921 0.8616557 0.8679852 0.8807841 0.8825167 0.8898240 0.8933199 0.8958270 0.8994039 0.9053980 0.9077085 0.9149064 0.9164836 0.9192346 0.9258269 0.9356721 0.9480720 0.9925175 0.9979605 1.0302230 1.0340785 1.0857307 1.0998203 1.1116924 1.1252341 1.1587931 1.1756830 1.2655371 1.2814187 1.2926750 1.3258147 1.3675255 1.3971763 1.4451105 1.4670273 1.5777054 1.5922393 1.6412979 1.6499825 1.7282393 1.7363878 1.7460600 1.7791026 1.8330939 1.8536738 1.8842986 1.9175290 1.9577439 1.9994924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2253.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1096.755 Mflops Seclr4(Backtransform (CPU)) : 0.060 375.519 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.44444 0.33333 530 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163913 -3.3157100 -3.3123943 -3.3117166 -3.3011216 -3.3009697 -1.6782202 -1.6758402 -0.7786015 -0.7701505 -0.5102187 -0.5008424 -0.4915486 -0.4846548 -0.3783661 -0.3628744 -0.1428876 -0.1236116 0.2426079 0.2472960 0.3412380 0.3456273 0.3688453 0.3749925 0.3863680 0.3923034 0.3983466 0.4126061 0.4298894 0.4547479 0.4649831 0.4750051 0.5131411 0.5170498 0.5321036 0.5399662 0.6306495 0.6338653 0.6678267 0.6766539 0.8634149 0.8689882 0.8803642 0.8826855 0.8901389 0.8922264 0.8977459 0.9004641 0.9062126 0.9083098 0.9150503 0.9158262 0.9189182 0.9258540 0.9389670 0.9536208 0.9935978 1.0037021 1.0260998 1.0294935 1.0859794 1.0967493 1.1150130 1.1294503 1.1459416 1.1586226 1.2590798 1.2795360 1.2946988 1.3188300 1.3681919 1.4017843 1.4506381 1.4815192 1.5901165 1.6041241 1.6616405 1.6643343 1.7313107 1.7364824 1.7437790 1.7674235 1.8357424 1.8478460 1.8659120 1.9027447 1.9414177 1.9801929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 2010.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 1340.613 Mflops Seclr4(Backtransform (CPU)) : 0.050 453.299 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.22222 0.44444 0.41667 531 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3163915 -3.3157098 -3.3123946 -3.3117168 -3.3011217 -3.3009701 -1.6782200 -1.6758405 -0.7786062 -0.7701525 -0.5103170 -0.5008368 -0.4914505 -0.4845880 -0.3784136 -0.3629432 -0.1427093 -0.1235551 0.2408303 0.2457566 0.3440121 0.3498024 0.3662860 0.3725954 0.3885170 0.3938244 0.3988699 0.4102422 0.4288481 0.4573708 0.4633582 0.4749635 0.5132034 0.5175241 0.5323473 0.5403193 0.6294186 0.6331387 0.6670961 0.6760247 0.8649041 0.8695840 0.8796383 0.8824975 0.8902134 0.8913263 0.8991950 0.9009410 0.9069593 0.9085411 0.9148396 0.9159160 0.9184004 0.9256259 0.9425986 0.9581446 0.9957560 1.0075330 1.0188857 1.0270028 1.0876507 1.0967667 1.1175691 1.1329363 1.1353678 1.1446443 1.2543795 1.2790898 1.2961237 1.3140850 1.3682908 1.4035312 1.4532204 1.4932112 1.5993489 1.6128163 1.6760190 1.6846963 1.7301271 1.7379910 1.7449595 1.7547168 1.8317483 1.8415775 1.8531745 1.8948861 1.9327456 1.9598040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2159.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1039.031 Mflops Seclr4(Backtransform (CPU)) : 0.070 321.874 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.44444 0.50000 532 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3163916 -3.3157086 -3.3123941 -3.3117170 -3.3011220 -3.3009698 -1.6782198 -1.6758407 -0.7786070 -0.7701536 -0.5103527 -0.5008351 -0.4914143 -0.4845639 -0.3784307 -0.3629675 -0.1426437 -0.1235345 0.2402085 0.2451966 0.3452859 0.3512847 0.3656429 0.3710901 0.3907439 0.3920035 0.4008384 0.4086439 0.4284662 0.4588712 0.4622160 0.4749568 0.5132293 0.5177000 0.5324455 0.5404431 0.6289627 0.6328675 0.6668533 0.6757785 0.8656704 0.8697115 0.8794011 0.8823739 0.8904356 0.8908580 0.8997462 0.9011701 0.9073364 0.9086994 0.9147541 0.9161589 0.9181084 0.9256853 0.9443760 0.9597788 0.9981022 1.0066139 1.0179174 1.0247446 1.0885826 1.0978344 1.1192257 1.1299427 1.1352972 1.1383788 1.2527713 1.2789607 1.2966936 1.3123762 1.3682896 1.4039900 1.4539467 1.4974999 1.6048395 1.6135868 1.6825670 1.6962481 1.7271757 1.7396892 1.7421202 1.7522555 1.8271517 1.8362571 1.8514285 1.8933950 1.9317647 1.9493003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2068.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1090.416 Mflops Seclr4(Backtransform (CPU)) : 0.060 371.349 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.48148 0.00000 533 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3161940 -3.3159662 -3.3121434 -3.3119167 -3.3010719 -3.3010210 -1.6773018 -1.6765037 -0.7767084 -0.7739037 -0.5066141 -0.5035625 -0.4900214 -0.4875793 -0.3726089 -0.3673951 -0.1361459 -0.1294901 0.2507362 0.2508157 0.3309347 0.3327546 0.3767948 0.3768369 0.3846494 0.3885198 0.4070291 0.4122069 0.4398981 0.4450035 0.4684192 0.4711477 0.5138401 0.5146805 0.5314781 0.5338743 0.6353180 0.6355521 0.6732790 0.6753379 0.8612837 0.8630334 0.8803732 0.8804785 0.8911617 0.8922757 0.8953156 0.8953215 0.9057510 0.9064398 0.9165539 0.9173460 0.9219951 0.9240110 0.9339836 0.9369960 0.9866985 0.9877990 1.0327317 1.0380257 1.0996535 1.1050452 1.1103079 1.1140721 1.1907633 1.1993478 1.2731800 1.2791585 1.3371978 1.3412493 1.3551261 1.3671995 1.4379216 1.4421748 1.5604672 1.5826847 1.6185508 1.6240328 1.7086920 1.7186442 1.7547614 1.7712386 1.8400663 1.8493036 1.9351083 1.9356979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1263.343 Mflops Seclr4(Backtransform (CPU)) : 0.060 372.810 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.22222 0.48148 0.08333 534 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161942 -3.3159664 -3.3121437 -3.3119170 -3.3010710 -3.3010203 -1.6773018 -1.6765037 -0.7767098 -0.7739056 -0.5066422 -0.5035770 -0.4899840 -0.4875464 -0.3726301 -0.3674188 -0.1360914 -0.1294502 0.2496807 0.2502674 0.3321658 0.3337121 0.3769676 0.3777162 0.3838963 0.3879007 0.4069618 0.4120966 0.4398367 0.4452809 0.4683229 0.4710941 0.5138920 0.5148256 0.5315820 0.5340220 0.6348854 0.6351955 0.6728922 0.6751252 0.8615799 0.8634794 0.8805191 0.8807084 0.8911404 0.8923647 0.8952109 0.8958554 0.9056651 0.9063849 0.9163662 0.9172983 0.9217777 0.9239174 0.9345141 0.9377311 0.9877762 0.9884437 1.0324875 1.0374812 1.0981902 1.1041881 1.1107545 1.1151594 1.1867590 1.1950819 1.2738620 1.2802517 1.3242432 1.3360277 1.3649737 1.3729404 1.4404195 1.4461738 1.5639152 1.5850522 1.6211823 1.6269953 1.7087503 1.7182164 1.7546446 1.7704441 1.8399089 1.8488815 1.9277276 1.9333642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1092.471 Mflops Seclr4(Backtransform (CPU)) : 0.070 320.737 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.48148 0.16667 535 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161940 -3.3159651 -3.3121436 -3.3119161 -3.3010706 -3.3010207 -1.6773017 -1.6765038 -0.7767125 -0.7739080 -0.5067171 -0.5036152 -0.4898834 -0.4874583 -0.3726872 -0.3674823 -0.1359430 -0.1293414 0.2473421 0.2484021 0.3354817 0.3363813 0.3777420 0.3786596 0.3828240 0.3865391 0.4065972 0.4116360 0.4396546 0.4460599 0.4680419 0.4709659 0.5140482 0.5152035 0.5318846 0.5344344 0.6336956 0.6342020 0.6719257 0.6745065 0.8625808 0.8647578 0.8808846 0.8813266 0.8913529 0.8927168 0.8956968 0.8970880 0.9058089 0.9066531 0.9161461 0.9170893 0.9213117 0.9236580 0.9364481 0.9402738 0.9901761 0.9906731 1.0317795 1.0356675 1.0949276 1.1010804 1.1130727 1.1179740 1.1762335 1.1837916 1.2753453 1.2825801 1.3087176 1.3245533 1.3746035 1.3821530 1.4488604 1.4558538 1.5742698 1.5921914 1.6288063 1.6354266 1.7093594 1.7174531 1.7534828 1.7673074 1.8399137 1.8481473 1.9127190 1.9223828 1.9887265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2211.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 1474.481 Mflops Seclr4(Backtransform (CPU)) : 0.050 451.514 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.22222 0.48148 0.25000 536 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161929 -3.3159649 -3.3121430 -3.3119161 -3.3010709 -3.3010197 -1.6773016 -1.6765039 -0.7767171 -0.7739113 -0.5068171 -0.5036679 -0.4897464 -0.4873391 -0.3727652 -0.3675696 -0.1357391 -0.1291935 0.2444915 0.2458687 0.3397235 0.3405058 0.3763672 0.3775019 0.3847242 0.3865290 0.4056445 0.4105597 0.4393886 0.4471588 0.4676215 0.4708429 0.5142740 0.5156883 0.5323283 0.5350181 0.6320062 0.6327926 0.6707504 0.6736006 0.8641059 0.8662601 0.8811133 0.8815972 0.8913054 0.8924901 0.8973209 0.8985548 0.9062998 0.9070689 0.9160706 0.9167967 0.9206770 0.9232802 0.9398380 0.9443939 0.9925275 0.9945117 1.0301372 1.0320278 1.0919444 1.0972861 1.1165100 1.1216798 1.1621744 1.1686086 1.2764828 1.2843017 1.2971223 1.3140988 1.3789547 1.3883947 1.4604052 1.4680808 1.5905652 1.6041848 1.6401419 1.6478160 1.7114463 1.7174789 1.7492698 1.7602661 1.8408849 1.8475195 1.8939228 1.9055274 1.9689577 1.9839792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2134.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1072.491 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.749 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.48148 0.33333 537 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161936 -3.3159648 -3.3121433 -3.3119161 -3.3010707 -3.3010199 -1.6773015 -1.6765041 -0.7767212 -0.7739151 -0.5069153 -0.5037208 -0.4896104 -0.4872210 -0.3728440 -0.3676575 -0.1355348 -0.1290458 0.2418865 0.2434342 0.3439028 0.3453967 0.3726825 0.3749116 0.3876094 0.3896666 0.4039909 0.4087074 0.4391149 0.4482941 0.4671605 0.4707719 0.5145054 0.5161454 0.5328212 0.5356122 0.6302571 0.6313210 0.6696857 0.6726697 0.8657800 0.8675988 0.8807893 0.8814681 0.8909926 0.8917962 0.8988997 0.8998828 0.9068991 0.9077246 0.9157902 0.9166345 0.9200863 0.9231281 0.9442294 0.9495940 0.9950107 0.9985650 1.0262050 1.0269949 1.0914294 1.0954169 1.1198134 1.1253558 1.1476289 1.1529140 1.2762816 1.2833965 1.2917458 1.3061462 1.3808052 1.3913096 1.4693829 1.4801458 1.6093813 1.6205736 1.6524159 1.6612499 1.7161130 1.7198406 1.7409122 1.7493652 1.8417133 1.8451709 1.8758721 1.8890620 1.9521480 1.9666610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1086.032 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.005 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.48148 0.41667 538 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3161936 -3.3159647 -3.3121428 -3.3119158 -3.3010711 -3.3010202 -1.6773014 -1.6765042 -0.7767250 -0.7739178 -0.5069857 -0.5037594 -0.4895113 -0.4871353 -0.3729012 -0.3677219 -0.1353849 -0.1289376 0.2401001 0.2417169 0.3475380 0.3495242 0.3694543 0.3716368 0.3908979 0.3931462 0.4021234 0.4062405 0.4389172 0.4491462 0.4667997 0.4707495 0.5146801 0.5164709 0.5332190 0.5360639 0.6289403 0.6302021 0.6689651 0.6719825 0.8671066 0.8685835 0.8802816 0.8812766 0.8907601 0.8912106 0.9001407 0.9007716 0.9076801 0.9082662 0.9155943 0.9167907 0.9196920 0.9229756 0.9486835 0.9544529 0.9976441 1.0017671 1.0199921 1.0224029 1.0935846 1.0968108 1.1217714 1.1275554 1.1362369 1.1401877 1.2747367 1.2812520 1.2913091 1.3011210 1.3815501 1.3925304 1.4744242 1.4885098 1.6254860 1.6365196 1.6630402 1.6715490 1.7210676 1.7224976 1.7321755 1.7405944 1.8354546 1.8383981 1.8672327 1.8814647 1.9407395 1.9514958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1077.613 Mflops Seclr4(Backtransform (CPU)) : 0.050 452.406 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.48148 0.50000 539 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3161936 -3.3159647 -3.3121431 -3.3119155 -3.3010710 -3.3010203 -1.6773013 -1.6765043 -0.7767259 -0.7739193 -0.5070112 -0.5037734 -0.4894752 -0.4871041 -0.3729224 -0.3677453 -0.1353298 -0.1288981 0.2394679 0.2411013 0.3491714 0.3512272 0.3681817 0.3699495 0.3930781 0.3941864 0.4015068 0.4045767 0.4388448 0.4494620 0.4666609 0.4707465 0.5147436 0.5165879 0.5333726 0.5362327 0.6284494 0.6297844 0.6687154 0.6717332 0.8676871 0.8690690 0.8801211 0.8810974 0.8908154 0.8909665 0.9005446 0.9010098 0.9078445 0.9083317 0.9156446 0.9168516 0.9194745 0.9229393 0.9507586 0.9564812 0.9996036 1.0025458 1.0175507 1.0194625 1.0952769 1.0985928 1.1221899 1.1264088 1.1339309 1.1343414 1.2737673 1.2805771 1.2915586 1.2993488 1.3817517 1.3928641 1.4760230 1.4914048 1.6325407 1.6426180 1.6694444 1.6745383 1.7197174 1.7206881 1.7316623 1.7404231 1.8297829 1.8328933 1.8668026 1.8807128 1.9371953 1.9443507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2134.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1048.299 Mflops Seclr4(Backtransform (CPU)) : 0.070 327.464 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.25926 0.00000 540 MATRIX SIZE 1015 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3169134 -3.3145024 -3.3135694 -3.3111685 -3.3013185 -3.3007802 -1.6827606 -1.6743790 -0.7791356 -0.7458586 -0.5216725 -0.4978472 -0.4890705 -0.4756066 -0.4038501 -0.3487832 -0.1767769 -0.1115804 0.2692211 0.2804916 0.3113036 0.3407532 0.3558633 0.3612882 0.3708370 0.3832575 0.3843333 0.4178463 0.4191011 0.4399771 0.4710315 0.5053276 0.5129563 0.5202918 0.5374590 0.5647537 0.6324120 0.6534892 0.6805645 0.6960339 0.8606653 0.8662995 0.8764307 0.8824978 0.8874429 0.8899396 0.8981065 0.9007983 0.9059521 0.9068945 0.9126200 0.9127640 0.9231068 0.9247001 0.9270125 0.9479323 0.9839632 1.0300181 1.0445421 1.0589838 1.0701379 1.0771976 1.0907362 1.0940088 1.1977896 1.2001888 1.2366226 1.2818978 1.2880713 1.3061069 1.3153555 1.3654212 1.3719921 1.4483588 1.5169075 1.5188331 1.6299015 1.7006870 1.7091011 1.7477687 1.7799755 1.7989682 1.8915448 1.9151155 1.9427141 1.9626715 1.9696395 1.9799736 1.9896329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2134.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 1483.232 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.25926 0.25926 0.08333 541 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169129 -3.3145031 -3.3135693 -3.3111678 -3.3013179 -3.3007810 -1.6827604 -1.6743794 -0.7791363 -0.7458589 -0.5217544 -0.4977374 -0.4890787 -0.4756197 -0.4038411 -0.3487995 -0.1767294 -0.1116210 0.2684968 0.2808115 0.3124301 0.3394908 0.3553914 0.3616565 0.3690864 0.3838559 0.3863280 0.4166949 0.4200692 0.4400037 0.4708864 0.5053216 0.5132308 0.5202511 0.5374555 0.5647003 0.6323998 0.6536063 0.6803594 0.6967406 0.8591008 0.8667204 0.8775029 0.8823037 0.8877707 0.8900273 0.8981989 0.9004503 0.9057262 0.9060132 0.9125930 0.9138558 0.9211258 0.9261251 0.9271562 0.9488211 0.9865695 1.0304637 1.0407314 1.0544299 1.0736969 1.0809396 1.0866745 1.0984285 1.1871316 1.2107126 1.2303301 1.2533465 1.3080320 1.3143382 1.3209910 1.3645136 1.3716761 1.4418975 1.5161691 1.5295594 1.6315500 1.6970197 1.7169871 1.7475693 1.7798395 1.7968882 1.8941732 1.9150979 1.9420642 1.9490593 1.9705505 1.9750596 1.9955139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1056.241 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.25926 0.16667 542 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169129 -3.3145026 -3.3135700 -3.3111678 -3.3013172 -3.3007811 -1.6827593 -1.6743806 -0.7791379 -0.7458559 -0.5219745 -0.4974380 -0.4891018 -0.4756552 -0.4038164 -0.3488426 -0.1765992 -0.1117323 0.2667023 0.2817074 0.3151907 0.3366636 0.3538171 0.3622886 0.3660589 0.3853629 0.3902970 0.4146775 0.4216246 0.4400481 0.4704779 0.5053143 0.5140059 0.5201437 0.5374199 0.5645255 0.6323588 0.6539201 0.6800494 0.6984075 0.8557516 0.8679452 0.8785798 0.8828598 0.8885106 0.8894861 0.8986964 0.8998131 0.9045568 0.9050952 0.9131111 0.9160701 0.9182886 0.9268611 0.9271282 0.9507486 0.9931315 1.0318125 1.0319695 1.0478252 1.0784064 1.0818814 1.0888638 1.1044485 1.1755707 1.2089912 1.2219167 1.2337726 1.3114685 1.3137240 1.3542669 1.3626921 1.3707886 1.4324913 1.5140352 1.5505916 1.6377231 1.6959214 1.7293599 1.7480025 1.7798471 1.7912159 1.9016606 1.9125225 1.9279680 1.9386448 1.9619678 1.9695363 1.9967154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2086.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 965.381 Mflops Seclr4(Backtransform (CPU)) : 0.050 463.886 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.25926 0.25926 0.25000 543 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169129 -3.3145031 -3.3135700 -3.3111685 -3.3013185 -3.3007826 -1.6827579 -1.6743821 -0.7791393 -0.7458532 -0.5222677 -0.4970348 -0.4891335 -0.4757063 -0.4037832 -0.3489026 -0.1764207 -0.1118860 0.2645898 0.2829977 0.3180145 0.3341914 0.3510926 0.3626777 0.3638590 0.3870778 0.3942972 0.4123361 0.4234587 0.4400263 0.4699122 0.5052977 0.5150845 0.5199977 0.5373619 0.5642145 0.6323054 0.6543400 0.6800935 0.7001686 0.8525235 0.8695971 0.8775029 0.8848815 0.8879883 0.8894429 0.8990163 0.8992544 0.9031021 0.9045395 0.9134482 0.9166437 0.9181883 0.9264444 0.9273944 0.9533178 0.9999489 1.0240383 1.0335455 1.0424816 1.0775391 1.0814744 1.0976196 1.1108125 1.1644292 1.1821537 1.2213417 1.2323297 1.3073190 1.3197433 1.3572262 1.3695297 1.3802210 1.4351368 1.5108653 1.5656181 1.6531596 1.7002182 1.7406265 1.7511074 1.7805423 1.7843546 1.9015825 1.9086988 1.9141113 1.9241009 1.9505771 1.9658426 1.9884637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1867.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1040.476 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.25926 0.33333 544 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169127 -3.3145030 -3.3135689 -3.3111677 -3.3013184 -3.3007814 -1.6827564 -1.6743836 -0.7791397 -0.7458499 -0.5225529 -0.4966367 -0.4891646 -0.4757588 -0.4037487 -0.3489620 -0.1762407 -0.1120409 0.2627666 0.2843772 0.3191846 0.3337121 0.3480044 0.3627120 0.3628304 0.3883259 0.3975522 0.4101629 0.4253351 0.4398976 0.4693370 0.5052957 0.5162231 0.5198591 0.5373171 0.5638183 0.6322653 0.6547662 0.6805929 0.7014119 0.8505033 0.8718179 0.8758964 0.8858205 0.8869984 0.8906192 0.8992665 0.8999886 0.9022017 0.9039498 0.9127912 0.9179067 0.9201904 0.9261091 0.9274162 0.9559395 0.9997040 1.0247394 1.0356368 1.0390392 1.0740636 1.0825980 1.1061207 1.1175001 1.1541275 1.1582800 1.2115493 1.2412911 1.3027609 1.3246147 1.3528954 1.3682733 1.3870798 1.4579200 1.5074526 1.5651851 1.6807149 1.7094239 1.7466699 1.7567330 1.7756315 1.7879379 1.8785627 1.8963981 1.8990709 1.9276168 1.9479644 1.9559548 1.9794930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5706.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2185.625 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1191.007 Mflops Seclr4(Backtransform (CPU)) : 0.050 453.046 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.25926 0.25926 0.41667 545 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169125 -3.3145025 -3.3135683 -3.3111670 -3.3013176 -3.3007811 -1.6827553 -1.6743847 -0.7791395 -0.7458472 -0.5227569 -0.4963491 -0.4891871 -0.4757985 -0.4037241 -0.3490051 -0.1761082 -0.1121555 0.2615754 0.2854534 0.3188428 0.3347331 0.3456349 0.3622020 0.3629030 0.3888778 0.3996599 0.4086746 0.4268063 0.4397031 0.4688989 0.5052910 0.5170919 0.5197574 0.5372908 0.5634657 0.6322388 0.6550682 0.6812306 0.7020045 0.8496826 0.8744376 0.8744449 0.8834097 0.8881779 0.8914927 0.8995989 0.9009582 0.9013811 0.9036476 0.9120947 0.9203001 0.9218530 0.9256193 0.9266267 0.9574890 0.9953666 1.0292419 1.0373268 1.0389872 1.0716838 1.0821069 1.1138777 1.1241566 1.1398470 1.1451158 1.2051038 1.2477240 1.2989692 1.3277995 1.3491856 1.3673527 1.3872554 1.4867585 1.5048728 1.5525479 1.7117867 1.7216250 1.7446385 1.7556884 1.7804425 1.7985170 1.8449315 1.8705939 1.8993381 1.9333950 1.9478037 1.9486825 1.9741258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1862.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1066.867 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.790 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.25926 0.50000 546 MATRIX SIZE 1008 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3169131 -3.3145022 -3.3135674 -3.3111670 -3.3013177 -3.3007811 -1.6827549 -1.6743852 -0.7791395 -0.7458475 -0.5228304 -0.4962445 -0.4891960 -0.4758134 -0.4037158 -0.3490211 -0.1760595 -0.1121976 0.2611646 0.2858629 0.3185181 0.3353393 0.3447559 0.3620526 0.3629281 0.3889909 0.4003909 0.4081603 0.4273769 0.4396005 0.4687377 0.5052954 0.5174191 0.5197176 0.5372789 0.5633216 0.6322274 0.6551800 0.6815268 0.7021394 0.8495637 0.8737690 0.8758434 0.8820537 0.8887162 0.8918451 0.8999094 0.9008445 0.9013781 0.9034634 0.9118785 0.9216953 0.9224517 0.9252416 0.9258413 0.9579043 0.9935024 1.0302388 1.0379418 1.0405659 1.0707548 1.0815703 1.1191474 1.1282451 1.1306596 1.1402010 1.2028581 1.2501288 1.2974171 1.3289290 1.3476917 1.3670122 1.3870044 1.5037746 1.5039327 1.5410968 1.7290163 1.7319294 1.7377220 1.7494285 1.7962105 1.8036262 1.8207765 1.8577494 1.9035864 1.9256443 1.9479708 1.9542723 1.9709496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1088.418 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.815 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.29630 0.00000 547 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169338 -3.3148349 -3.3132491 -3.3111580 -3.3012825 -3.3008156 -1.6816859 -1.6743763 -0.7803763 -0.7523369 -0.5213733 -0.4988349 -0.4911022 -0.4770552 -0.3962329 -0.3487903 -0.1698686 -0.1118897 0.2635050 0.2720581 0.3132848 0.3396175 0.3610100 0.3672358 0.3737396 0.3847181 0.3905005 0.4189647 0.4192387 0.4434280 0.4715677 0.5004224 0.5097920 0.5184875 0.5371966 0.5592354 0.6325503 0.6440892 0.6715194 0.6886067 0.8609692 0.8699335 0.8740436 0.8821516 0.8869648 0.8905381 0.8985207 0.9019267 0.9036785 0.9092194 0.9112618 0.9134475 0.9229270 0.9241889 0.9296384 0.9426003 0.9855978 1.0254159 1.0491734 1.0664787 1.0682935 1.0791803 1.0969232 1.1030135 1.2024526 1.2068227 1.2461366 1.2858856 1.2941015 1.3038420 1.3266241 1.3598324 1.3832032 1.4498442 1.5218933 1.5264110 1.6379956 1.6815347 1.7212581 1.7648083 1.7722616 1.8160893 1.8936920 1.9131865 1.9157086 1.9452957 1.9644161 1.9774669 1.9991375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2074.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 1185.535 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.059 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.29630 0.08333 548 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169339 -3.3148358 -3.3132490 -3.3111584 -3.3012821 -3.3008147 -1.6816856 -1.6743766 -0.7803768 -0.7523364 -0.5214490 -0.4987355 -0.4911117 -0.4770611 -0.3962236 -0.3488097 -0.1698156 -0.1119239 0.2625701 0.2723414 0.3145810 0.3385569 0.3603511 0.3677848 0.3724747 0.3858621 0.3913983 0.4172711 0.4207606 0.4434584 0.4714116 0.5004649 0.5100048 0.5184397 0.5371900 0.5592219 0.6325243 0.6442520 0.6710210 0.6892007 0.8594995 0.8698809 0.8758200 0.8819600 0.8871075 0.8907315 0.8986658 0.9016411 0.9034271 0.9083465 0.9113894 0.9146548 0.9212760 0.9251370 0.9296394 0.9439637 0.9877823 1.0252154 1.0454530 1.0602619 1.0748600 1.0810964 1.0949606 1.1058392 1.1944049 1.2132355 1.2435003 1.2567132 1.3026866 1.3255255 1.3276218 1.3599566 1.3830540 1.4450541 1.5197612 1.5370135 1.6394675 1.6838279 1.7234202 1.7637027 1.7727665 1.8136196 1.8955883 1.9121992 1.9161455 1.9451031 1.9493265 1.9849538 1.9961514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1038.886 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.549 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.29630 0.16667 549 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169338 -3.3148357 -3.3132483 -3.3111578 -3.3012816 -3.3008147 -1.6816846 -1.6743776 -0.7803774 -0.7523340 -0.5216523 -0.4984662 -0.4911373 -0.4770772 -0.3961979 -0.3488617 -0.1696706 -0.1120176 0.2602936 0.2730520 0.3176506 0.3364033 0.3583350 0.3687375 0.3705100 0.3876386 0.3939855 0.4151269 0.4224844 0.4435315 0.4709822 0.5005711 0.5106059 0.5183165 0.5371633 0.5591475 0.6324550 0.6446946 0.6699771 0.6904956 0.8565999 0.8705971 0.8780122 0.8825906 0.8878420 0.8904470 0.8990354 0.9010184 0.9033039 0.9067802 0.9120526 0.9166771 0.9192612 0.9257299 0.9295465 0.9471989 0.9937055 1.0239487 1.0376957 1.0547858 1.0792796 1.0855297 1.0937477 1.1107512 1.1843731 1.2133303 1.2263921 1.2431395 1.3070144 1.3241720 1.3489973 1.3686712 1.3826257 1.4392443 1.5155581 1.5586336 1.6445398 1.6903021 1.7288198 1.7621615 1.7739440 1.8070606 1.8996180 1.9065394 1.9180100 1.9297797 1.9451036 1.9763859 1.9894912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1000.087 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.289 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.29630 0.25000 550 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169332 -3.3148359 -3.3132466 -3.3111576 -3.3012819 -3.3008149 -1.6816834 -1.6743789 -0.7803787 -0.7523312 -0.5219230 -0.4981045 -0.4911720 -0.4771008 -0.3961626 -0.3489333 -0.1694715 -0.1121470 0.2576382 0.2739623 0.3202856 0.3355006 0.3552929 0.3686099 0.3700427 0.3887322 0.3973990 0.4128542 0.4243312 0.4435723 0.4703864 0.5007048 0.5114797 0.5181462 0.5371234 0.5589627 0.6323743 0.6452854 0.6690921 0.6916417 0.8544303 0.8719624 0.8774701 0.8851475 0.8883584 0.8898266 0.8994270 0.9004176 0.9030448 0.9055098 0.9129406 0.9171323 0.9197714 0.9258222 0.9293163 0.9512034 1.0005041 1.0205544 1.0320283 1.0511012 1.0799622 1.0859934 1.0989774 1.1160801 1.1747592 1.1905792 1.2170982 1.2460975 1.3096037 1.3234747 1.3484903 1.3816931 1.3867835 1.4472520 1.5102990 1.5765597 1.6568668 1.6999381 1.7357174 1.7631372 1.7758573 1.7987179 1.8912820 1.9008243 1.9156597 1.9238150 1.9439434 1.9546183 1.9763768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1109.812 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.795 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.29630 0.33333 551 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169339 -3.3148360 -3.3132462 -3.3111574 -3.3012827 -3.3008151 -1.6816821 -1.6743802 -0.7803805 -0.7523282 -0.5221866 -0.4977489 -0.4912074 -0.4771253 -0.3961278 -0.3490050 -0.1692710 -0.1122787 0.2553389 0.2748500 0.3206142 0.3373907 0.3521960 0.3680339 0.3702737 0.3888863 0.4005716 0.4109291 0.4260792 0.4435369 0.4697724 0.5008190 0.5124201 0.5179775 0.5370870 0.5586660 0.6323035 0.6458651 0.6686929 0.6921926 0.8535794 0.8734234 0.8762047 0.8871370 0.8879450 0.8899581 0.8994901 0.9004251 0.9025258 0.9044834 0.9131394 0.9176373 0.9215618 0.9255218 0.9287383 0.9548050 1.0006916 1.0217232 1.0300190 1.0494478 1.0780581 1.0842203 1.1069160 1.1214182 1.1653098 1.1675554 1.2104679 1.2519365 1.3087270 1.3251842 1.3443789 1.3811330 1.3915913 1.4731287 1.5055922 1.5786918 1.6808169 1.7115528 1.7412587 1.7679167 1.7774742 1.7934309 1.8689895 1.8917847 1.9054546 1.9269265 1.9372234 1.9466363 1.9600224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1035.954 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.037 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.29630 0.41667 552 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169338 -3.3148356 -3.3132454 -3.3111575 -3.3012821 -3.3008149 -1.6816811 -1.6743812 -0.7803813 -0.7523261 -0.5223752 -0.4974921 -0.4912328 -0.4771441 -0.3961020 -0.3490573 -0.1691232 -0.1123757 0.2538273 0.2754972 0.3198088 0.3401399 0.3499932 0.3677477 0.3703563 0.3883737 0.4027792 0.4097423 0.4273639 0.4434676 0.4693140 0.5009018 0.5131600 0.5178528 0.5370591 0.5583746 0.6322616 0.6462808 0.6686763 0.6922635 0.8538069 0.8733346 0.8766258 0.8855177 0.8890377 0.8908716 0.8997402 0.9006990 0.9022923 0.9040973 0.9127849 0.9195658 0.9233721 0.9252460 0.9281159 0.9570630 0.9960467 1.0269540 1.0299914 1.0500123 1.0745117 1.0828428 1.1145886 1.1260749 1.1478869 1.1601033 1.2057536 1.2567169 1.3066149 1.3277132 1.3403515 1.3806618 1.3915803 1.4974885 1.5089812 1.5656554 1.7088523 1.7234418 1.7426773 1.7687477 1.7830233 1.7978886 1.8383432 1.8763930 1.9011545 1.9263316 1.9289380 1.9408064 1.9601723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1006 128 allocate hpanel 1.0 MB dimensions 1006 128 allocate spanelus 1.0 MB dimensions 1006 128 allocate slen 1.0 MB dimensions 1006 128 allocate x2 1.0 MB dimensions 1006 128 allocate legendre 12.8 MB dimensions 1006 13 128 allocate al,bl (row) 0.3 MB dimensions 1006 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1006 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2166.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1222.953 Mflops Seclr4(Backtransform (CPU)) : 0.060 375.297 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.25926 0.29630 0.50000 553 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169342 -3.3148356 -3.3132448 -3.3111572 -3.3012815 -3.3008143 -1.6816808 -1.6743815 -0.7803816 -0.7523254 -0.5224434 -0.4973988 -0.4912421 -0.4771509 -0.3960929 -0.3490763 -0.1690690 -0.1124114 0.2533042 0.2757341 0.3193985 0.3413185 0.3492275 0.3676657 0.3703707 0.3880286 0.4035719 0.4093594 0.4278392 0.4434292 0.4691443 0.5009319 0.5134426 0.5178090 0.5370557 0.5582529 0.6322508 0.6464392 0.6687311 0.6922203 0.8540925 0.8728687 0.8773583 0.8846529 0.8894727 0.8913693 0.9002312 0.9006983 0.9023689 0.9040425 0.9126568 0.9205456 0.9244303 0.9250385 0.9275428 0.9577230 0.9940880 1.0278486 1.0315155 1.0510997 1.0723457 1.0823765 1.1190514 1.1283228 1.1393121 1.1575274 1.2040738 1.2585440 1.3056409 1.3290356 1.3384735 1.3805013 1.3913310 1.4985710 1.5278739 1.5504649 1.7222468 1.7308630 1.7412828 1.7647411 1.7993080 1.8035711 1.8106629 1.8680578 1.9032066 1.9218151 1.9260303 1.9375577 1.9646534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1105.425 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.480 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.33333 0.00000 554 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169152 -3.3151577 -3.3129367 -3.3111868 -3.3012429 -3.3008516 -1.6805936 -1.6744606 -0.7813345 -0.7585635 -0.5200987 -0.4994199 -0.4929495 -0.4788940 -0.3892836 -0.3498744 -0.1624205 -0.1128709 0.2580089 0.2637311 0.3160809 0.3383076 0.3661678 0.3734687 0.3765166 0.3861682 0.3966439 0.4197921 0.4201407 0.4465245 0.4713427 0.4937670 0.5089226 0.5168263 0.5368253 0.5530778 0.6323849 0.6361547 0.6644808 0.6819999 0.8610145 0.8716400 0.8739307 0.8821031 0.8865948 0.8914913 0.8986202 0.9015259 0.9029868 0.9097447 0.9118382 0.9145899 0.9225900 0.9237787 0.9329932 0.9378381 0.9883310 1.0168486 1.0553208 1.0568644 1.0727435 1.0873468 1.1030341 1.1117514 1.2000631 1.2131270 1.2624859 1.2814670 1.3009885 1.3087173 1.3389666 1.3597139 1.3950848 1.4551161 1.5284798 1.5348267 1.6421539 1.6550799 1.7303830 1.7739227 1.7773128 1.8327304 1.8702123 1.8726894 1.9155431 1.9496718 1.9658247 1.9701775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5947.773 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2141.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 1012.387 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.727 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.33333 0.08333 555 MATRIX SIZE 1023 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169153 -3.3151579 -3.3129369 -3.3111873 -3.3012434 -3.3008521 -1.6805933 -1.6744609 -0.7813352 -0.7585628 -0.5201665 -0.4993347 -0.4929584 -0.4788932 -0.3892762 -0.3498940 -0.1623643 -0.1128942 0.2568624 0.2639946 0.3174700 0.3375275 0.3653188 0.3738180 0.3763358 0.3871181 0.3968881 0.4179594 0.4218499 0.4465935 0.4712086 0.4937995 0.5090883 0.5167829 0.5368112 0.5531110 0.6322866 0.6363141 0.6638034 0.6824124 0.8597216 0.8712132 0.8759970 0.8818341 0.8867403 0.8913476 0.8987088 0.9013863 0.9029200 0.9096530 0.9109719 0.9155353 0.9215941 0.9242596 0.9319754 0.9398971 0.9901384 1.0162262 1.0511941 1.0564952 1.0742131 1.0887730 1.1022581 1.1133025 1.1964900 1.2135296 1.2620743 1.2622051 1.2964522 1.3315625 1.3379863 1.3626122 1.3951470 1.4524487 1.5247823 1.5449875 1.6434458 1.6597936 1.7311105 1.7728997 1.7772711 1.8296716 1.8705647 1.8730213 1.9136006 1.9473693 1.9528547 1.9799750 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1025.175 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.33333 0.16667 556 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169146 -3.3151578 -3.3129364 -3.3111862 -3.3012423 -3.3008513 -1.6805924 -1.6744617 -0.7813367 -0.7585607 -0.5203488 -0.4991048 -0.4929812 -0.4788901 -0.3892553 -0.3499465 -0.1622090 -0.1129580 0.2542006 0.2644347 0.3207090 0.3361986 0.3629759 0.3737087 0.3770342 0.3890139 0.3977301 0.4159024 0.4235974 0.4467929 0.4708432 0.4939041 0.5095778 0.5166630 0.5368053 0.5531759 0.6320422 0.6367447 0.6622630 0.6832250 0.8576829 0.8716490 0.8788604 0.8823074 0.8874463 0.8915021 0.8989113 0.9010965 0.9031798 0.9086768 0.9111537 0.9170235 0.9208952 0.9250597 0.9311702 0.9444031 0.9951110 1.0146251 1.0429657 1.0548588 1.0765757 1.0915981 1.1016890 1.1166998 1.1891081 1.2105296 1.2335968 1.2631970 1.2998662 1.3347880 1.3439592 1.3787059 1.3954937 1.4509583 1.5182013 1.5662050 1.6479948 1.6720057 1.7335418 1.7709855 1.7773539 1.8219771 1.8708767 1.8733527 1.9058553 1.9360831 1.9520587 1.9780864 1.9928262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1802.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 1483.232 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.25926 0.33333 0.25000 557 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169152 -3.3151577 -3.3129360 -3.3111862 -3.3012425 -3.3008516 -1.6805914 -1.6744628 -0.7813394 -0.7585586 -0.5205918 -0.4987972 -0.4930131 -0.4788878 -0.3892278 -0.3500186 -0.1619964 -0.1130472 0.2511625 0.2647716 0.3231866 0.3368459 0.3598302 0.3733033 0.3780331 0.3901517 0.3995656 0.4140132 0.4250945 0.4470735 0.4703318 0.4940476 0.5102954 0.5164920 0.5367879 0.5531674 0.6317240 0.6373014 0.6606614 0.6837560 0.8566053 0.8722927 0.8785273 0.8853133 0.8879420 0.8909676 0.8987315 0.9010610 0.9033502 0.9073911 0.9121061 0.9170416 0.9215041 0.9252474 0.9304780 0.9495397 1.0006855 1.0132266 1.0338844 1.0538818 1.0768446 1.0926855 1.1041217 1.1207353 1.1804310 1.1967429 1.2158387 1.2667646 1.3033723 1.3316344 1.3427439 1.3932407 1.3982670 1.4620161 1.5112839 1.5861760 1.6581418 1.6879817 1.7373348 1.7706314 1.7777696 1.8124134 1.8653519 1.8728938 1.8952124 1.9269137 1.9552797 1.9640243 1.9705348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1075.664 Mflops Seclr4(Backtransform (CPU)) : 0.070 328.110 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.33333 0.33333 558 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169155 -3.3151575 -3.3129351 -3.3111859 -3.3012432 -3.3008524 -1.6805904 -1.6744639 -0.7813422 -0.7585563 -0.5208285 -0.4984967 -0.4930437 -0.4788858 -0.3891999 -0.3500907 -0.1617820 -0.1131387 0.2485432 0.2649724 0.3233124 0.3404536 0.3568816 0.3730396 0.3785269 0.3896072 0.4022856 0.4126295 0.4261421 0.4473951 0.4698116 0.4941962 0.5110832 0.5163098 0.5367747 0.5530453 0.6314240 0.6378407 0.6594955 0.6837745 0.8568997 0.8730002 0.8779032 0.8876791 0.8881822 0.8900236 0.8986437 0.9010623 0.9036361 0.9061139 0.9128975 0.9172522 0.9230447 0.9253689 0.9299824 0.9542632 1.0002472 1.0173215 1.0269227 1.0543087 1.0736635 1.0922070 1.1094968 1.1250409 1.1685141 1.1799855 1.2086480 1.2715119 1.3050894 1.3295675 1.3387166 1.3951288 1.4025051 1.4843044 1.5092365 1.5916594 1.6787120 1.7040860 1.7423502 1.7743095 1.7786409 1.8041001 1.8479570 1.8709818 1.8915269 1.9153269 1.9389407 1.9491520 1.9672932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2205.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1088.119 Mflops Seclr4(Backtransform (CPU)) : 0.070 325.531 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.33333 0.41667 559 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169151 -3.3151580 -3.3129342 -3.3111866 -3.3012429 -3.3008513 -1.6805896 -1.6744648 -0.7813426 -0.7585543 -0.5209981 -0.4982803 -0.4930655 -0.4788847 -0.3891798 -0.3501434 -0.1616239 -0.1132064 0.2468163 0.2650616 0.3226733 0.3441977 0.3550096 0.3728533 0.3786630 0.3882155 0.4046622 0.4118815 0.4266686 0.4476674 0.4694253 0.4943145 0.5117186 0.5161660 0.5367638 0.5528756 0.6312217 0.6382323 0.6588714 0.6835168 0.8579318 0.8726103 0.8781781 0.8874176 0.8891404 0.8902896 0.8991645 0.9011437 0.9039031 0.9052864 0.9130024 0.9186738 0.9241019 0.9262336 0.9294013 0.9573400 0.9962597 1.0227659 1.0242584 1.0565707 1.0678183 1.0918638 1.1158953 1.1288050 1.1529336 1.1726775 1.2047178 1.2755057 1.3050586 1.3294560 1.3345841 1.3958639 1.4030461 1.4924606 1.5283446 1.5799835 1.7037858 1.7166688 1.7487723 1.7778894 1.7824615 1.8006920 1.8231437 1.8666403 1.8906291 1.9061483 1.9219446 1.9333638 1.9751752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1006 128 allocate hpanel 1.0 MB dimensions 1006 128 allocate spanelus 1.0 MB dimensions 1006 128 allocate slen 1.0 MB dimensions 1006 128 allocate x2 1.0 MB dimensions 1006 128 allocate legendre 12.8 MB dimensions 1006 13 128 allocate al,bl (row) 0.3 MB dimensions 1006 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1006 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5656.157 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2121.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1085.982 Mflops Seclr4(Backtransform (CPU)) : 0.060 375.297 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.33333 0.50000 560 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169147 -3.3151580 -3.3129329 -3.3111866 -3.3012424 -3.3008507 -1.6805893 -1.6744650 -0.7813425 -0.7585528 -0.5210592 -0.4982018 -0.4930730 -0.4788843 -0.3891720 -0.3501625 -0.1615658 -0.1132315 0.2462159 0.2650853 0.3223855 0.3456431 0.3544927 0.3727672 0.3786825 0.3874919 0.4055888 0.4116646 0.4268032 0.4477795 0.4692839 0.4943611 0.5119675 0.5161126 0.5367660 0.5527976 0.6311540 0.6383792 0.6586870 0.6833744 0.8585451 0.8723200 0.8786274 0.8868900 0.8894039 0.8907464 0.8996404 0.9013471 0.9042712 0.9051348 0.9129290 0.9193750 0.9241893 0.9275841 0.9287090 0.9582952 0.9945828 1.0217161 1.0270412 1.0602861 1.0623973 1.0917973 1.1197341 1.1305411 1.1451261 1.1704863 1.2034234 1.2771011 1.3047542 1.3306818 1.3319260 1.3961557 1.4029625 1.4923164 1.5531792 1.5602662 1.7153294 1.7216552 1.7542055 1.7763248 1.7955171 1.7958650 1.8053429 1.8635788 1.8892184 1.9050620 1.9166045 1.9255604 1.9787644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 2034.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 972.956 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.732 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.25926 0.37037 0.00000 561 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3168569 -3.3154659 -3.3126393 -3.3112527 -3.3012014 -3.3008912 -1.6795191 -1.6746521 -0.7818599 -0.7643003 -0.5180558 -0.4999459 -0.4943126 -0.4810805 -0.3829501 -0.3519251 -0.1546868 -0.1147148 0.2530123 0.2563701 0.3190943 0.3366471 0.3712139 0.3790896 0.3793665 0.3886886 0.4004427 0.4200280 0.4231518 0.4493037 0.4702333 0.4870513 0.5089222 0.5155986 0.5360506 0.5465965 0.6299833 0.6311920 0.6601835 0.6762803 0.8612788 0.8693956 0.8768075 0.8818080 0.8872964 0.8923944 0.8983538 0.8999284 0.9041993 0.9086215 0.9140008 0.9156187 0.9230140 0.9234155 0.9338165 0.9354495 0.9909262 1.0078926 1.0463332 1.0594959 1.0783893 1.0958499 1.1064551 1.1186978 1.1960655 1.2172388 1.2751419 1.2751561 1.3095436 1.3176925 1.3485594 1.3664553 1.4083950 1.4625881 1.5388651 1.5431582 1.6311663 1.6425415 1.7307883 1.7792084 1.7871303 1.8222185 1.8270437 1.8592753 1.9182761 1.9454054 1.9690231 1.9772840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2086.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1020.942 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.228 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.37037 0.08333 562 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168566 -3.3154656 -3.3126390 -3.3112534 -3.3012022 -3.3008913 -1.6795189 -1.6746524 -0.7818606 -0.7642996 -0.5181149 -0.4998856 -0.4943117 -0.4810730 -0.3829460 -0.3519430 -0.1546286 -0.1147236 0.2516974 0.2565836 0.3205203 0.3362342 0.3702504 0.3780831 0.3814944 0.3889857 0.4002451 0.4191572 0.4240090 0.4494245 0.4701418 0.4870263 0.5090880 0.5155771 0.5360416 0.5466816 0.6300355 0.6309784 0.6594992 0.6764851 0.8603620 0.8700960 0.8780535 0.8816829 0.8871689 0.8922471 0.8983552 0.9001210 0.9040486 0.9087724 0.9129082 0.9164576 0.9222485 0.9238572 0.9323651 0.9381143 0.9924804 1.0073147 1.0462824 1.0563922 1.0788207 1.0967763 1.1062961 1.1195578 1.1935206 1.2151745 1.2676202 1.2757653 1.2949925 1.3367185 1.3472894 1.3711191 1.4088112 1.4616570 1.5345354 1.5521916 1.6361678 1.6453321 1.7315538 1.7773776 1.7878325 1.8187786 1.8290345 1.8582425 1.9122129 1.9421082 1.9665657 1.9796497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1080.110 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.815 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.37037 0.16667 563 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168573 -3.3154649 -3.3126389 -3.3112534 -3.3012010 -3.3008914 -1.6795182 -1.6746529 -0.7818623 -0.7642989 -0.5182733 -0.4997245 -0.4943070 -0.4810518 -0.3829352 -0.3519912 -0.1544682 -0.1147484 0.2488274 0.2566065 0.3238535 0.3358521 0.3677508 0.3776485 0.3844143 0.3898246 0.3998159 0.4177874 0.4252735 0.4498090 0.4698828 0.4869613 0.5095708 0.5155076 0.5360495 0.5468883 0.6300160 0.6305256 0.6578898 0.6768073 0.8591560 0.8710536 0.8804900 0.8820076 0.8875576 0.8925159 0.8979073 0.9006158 0.9038860 0.9090927 0.9116677 0.9171670 0.9219439 0.9246523 0.9313019 0.9426705 0.9967011 1.0059161 1.0447975 1.0497931 1.0797362 1.0980301 1.1068003 1.1218082 1.1870044 1.2082268 1.2469593 1.2781822 1.2936391 1.3425832 1.3457530 1.3876814 1.4103955 1.4630412 1.5273271 1.5719728 1.6457541 1.6563520 1.7339077 1.7739392 1.7886638 1.8127034 1.8310850 1.8551476 1.8980214 1.9346888 1.9616737 1.9806579 1.9991365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2103.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1095.700 Mflops Seclr4(Backtransform (CPU)) : 0.070 328.756 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.37037 0.25000 564 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168572 -3.3154647 -3.3126378 -3.3112533 -3.3012014 -3.3008914 -1.6795173 -1.6746538 -0.7818653 -0.7642976 -0.5184846 -0.4995133 -0.4942962 -0.4810241 -0.3829199 -0.3520574 -0.1542479 -0.1147842 0.2456047 0.2562427 0.3263997 0.3377870 0.3645995 0.3774911 0.3862042 0.3910148 0.4000510 0.4167067 0.4259627 0.4504760 0.4695199 0.4868851 0.5102830 0.5153942 0.5360746 0.5471001 0.6292420 0.6305991 0.6561269 0.6768192 0.8591476 0.8719131 0.8799818 0.8851459 0.8879038 0.8921871 0.8976766 0.9012802 0.9041897 0.9089123 0.9119028 0.9169685 0.9226573 0.9252720 0.9307788 0.9483320 1.0002000 1.0065298 1.0360483 1.0482931 1.0798403 1.0974658 1.1097757 1.1248631 1.1782979 1.1956567 1.2296196 1.2823619 1.2960640 1.3388248 1.3435488 1.4016384 1.4137551 1.4734763 1.5221441 1.5929936 1.6570451 1.6745730 1.7374281 1.7719497 1.7885954 1.8059645 1.8312047 1.8494846 1.8827734 1.9246594 1.9510189 1.9790952 1.9837668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1032.769 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.37037 0.33333 565 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168572 -3.3154638 -3.3126383 -3.3112529 -3.3012013 -3.3008918 -1.6795166 -1.6746547 -0.7818687 -0.7642962 -0.5186911 -0.4993124 -0.4942803 -0.4809968 -0.3829050 -0.3521236 -0.1540259 -0.1148215 0.2428159 0.2557020 0.3268895 0.3423730 0.3617683 0.3771989 0.3866046 0.3908252 0.4022403 0.4161314 0.4257794 0.4513165 0.4691409 0.4868175 0.5110883 0.5152390 0.5361005 0.5472151 0.6282685 0.6308261 0.6547248 0.6764629 0.8602297 0.8724389 0.8793912 0.8871653 0.8886826 0.8909119 0.8981325 0.9013785 0.9048751 0.9079354 0.9127187 0.9172869 0.9231076 0.9265746 0.9306818 0.9539508 0.9983729 1.0129609 1.0260980 1.0482017 1.0777704 1.0969412 1.1145193 1.1282840 1.1673187 1.1820224 1.2197280 1.2869469 1.2979102 1.3351469 1.3397824 1.4071639 1.4159914 1.4874075 1.5273228 1.6024800 1.6760243 1.6934515 1.7417972 1.7744653 1.7873985 1.7995786 1.8255062 1.8430928 1.8705127 1.9128248 1.9372438 1.9541851 1.9852309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2253.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1368.229 Mflops Seclr4(Backtransform (CPU)) : 0.070 325.531 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.25926 0.37037 0.41667 566 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168571 -3.3154639 -3.3126379 -3.3112532 -3.3012006 -3.3008907 -1.6795159 -1.6746553 -0.7818704 -0.7642948 -0.5188387 -0.4991717 -0.4942649 -0.4809768 -0.3828943 -0.3521720 -0.1538624 -0.1148500 0.2409652 0.2552417 0.3267773 0.3465818 0.3601158 0.3765487 0.3868252 0.3893649 0.4049585 0.4160719 0.4249800 0.4520453 0.4688488 0.4867812 0.5117636 0.5150828 0.5361344 0.5472317 0.6275264 0.6310069 0.6538877 0.6760209 0.8617275 0.8722853 0.8792402 0.8878466 0.8893424 0.8901844 0.8992166 0.9016104 0.9055437 0.9070602 0.9131156 0.9180028 0.9232569 0.9280785 0.9309316 0.9579771 0.9960154 1.0183223 1.0200240 1.0475484 1.0745605 1.0974143 1.1202111 1.1312478 1.1542881 1.1743345 1.2146264 1.2906024 1.2985763 1.3327466 1.3366921 1.4102263 1.4154446 1.4917968 1.5485775 1.5948839 1.6994618 1.7080529 1.7490018 1.7811277 1.7827842 1.7942533 1.8116818 1.8429126 1.8596503 1.9033700 1.9262014 1.9338946 1.9842021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2289.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1090.266 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.287 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.37037 0.50000 567 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3168559 -3.3154641 -3.3126382 -3.3112535 -3.3012006 -3.3008903 -1.6795156 -1.6746556 -0.7818717 -0.7642939 -0.5188923 -0.4991218 -0.4942583 -0.4809698 -0.3828899 -0.3521895 -0.1538020 -0.1148606 0.2403217 0.2550627 0.3267164 0.3481605 0.3597501 0.3761020 0.3872400 0.3883323 0.4061003 0.4161946 0.4244756 0.4523391 0.4687378 0.4867676 0.5120325 0.5150057 0.5361490 0.5472188 0.6272511 0.6310710 0.6536153 0.6758262 0.8624870 0.8719027 0.8794153 0.8878289 0.8889699 0.8904431 0.8995507 0.9016597 0.9060439 0.9064361 0.9133218 0.9184679 0.9233993 0.9286279 0.9313290 0.9593258 0.9950546 1.0160858 1.0224880 1.0468782 1.0730589 1.0978040 1.1239285 1.1324806 1.1472011 1.1720485 1.2130092 1.2920914 1.2985747 1.3319177 1.3355080 1.4119652 1.4142601 1.4920703 1.5702039 1.5787910 1.7104749 1.7136521 1.7602101 1.7718491 1.7860803 1.7909210 1.8051803 1.8477208 1.8501636 1.9004141 1.9237550 1.9241175 1.9831664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 998.831 Mflops Seclr4(Backtransform (CPU)) : 0.050 454.193 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.40741 0.00000 568 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167594 -3.3157522 -3.3123603 -3.3113569 -3.3011583 -3.3009325 -1.6784956 -1.6749662 -0.7818041 -0.7693625 -0.5154559 -0.5012357 -0.4944538 -0.4835395 -0.3771544 -0.3547927 -0.1469508 -0.1175730 0.2488301 0.2505165 0.3220368 0.3346303 0.3762020 0.3820941 0.3827544 0.3926585 0.4012631 0.4192835 0.4290027 0.4515160 0.4683958 0.4807987 0.5095748 0.5149576 0.5347451 0.5403657 0.6257534 0.6288893 0.6587177 0.6714410 0.8618881 0.8675486 0.8787225 0.8814937 0.8887690 0.8931153 0.8978638 0.8985822 0.9049983 0.9080617 0.9160183 0.9168869 0.9232854 0.9237836 0.9309056 0.9368988 0.9916648 0.9999936 1.0401674 1.0597861 1.0843254 1.1041186 1.1071464 1.1232930 1.1940708 1.2176344 1.2701440 1.2781476 1.3213934 1.3298617 1.3542614 1.3753367 1.4247209 1.4675239 1.5498871 1.5558183 1.6165919 1.6379931 1.7290671 1.7662276 1.7726322 1.8023916 1.8094109 1.8575666 1.9184098 1.9348128 1.9764461 1.9991599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1209.354 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.145 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.40741 0.08333 569 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167607 -3.3157523 -3.3123605 -3.3113568 -3.3011585 -3.3009337 -1.6784954 -1.6749665 -0.7818052 -0.7693626 -0.5155057 -0.5012116 -0.4944323 -0.4835257 -0.3771547 -0.3548083 -0.1468931 -0.1175658 0.2474554 0.2505979 0.3234351 0.3346406 0.3752184 0.3813292 0.3849260 0.3925177 0.4009657 0.4191904 0.4291938 0.4516819 0.4683302 0.4806804 0.5097560 0.5149839 0.5347553 0.5404785 0.6256941 0.6284566 0.6581470 0.6714594 0.8613558 0.8683673 0.8796315 0.8814728 0.8884977 0.8932054 0.8973928 0.8991083 0.9048571 0.9081007 0.9150335 0.9174287 0.9227495 0.9243280 0.9305078 0.9382118 0.9930099 0.9996495 1.0401951 1.0571555 1.0842559 1.1047278 1.1070233 1.1239427 1.1911296 1.2143994 1.2691236 1.2794635 1.3032981 1.3441589 1.3545961 1.3793039 1.4257201 1.4676807 1.5518814 1.5578725 1.6227615 1.6407923 1.7299424 1.7653589 1.7729114 1.8007215 1.8098210 1.8564392 1.9109236 1.9331791 1.9736162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1084.002 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.40741 0.16667 570 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167607 -3.3157512 -3.3123599 -3.3113567 -3.3011574 -3.3009333 -1.6784949 -1.6749668 -0.7818068 -0.7693620 -0.5156384 -0.5011480 -0.4943719 -0.4834866 -0.3771548 -0.3548499 -0.1467329 -0.1175459 0.2446049 0.2500713 0.3267808 0.3352465 0.3726925 0.3811066 0.3887904 0.3919576 0.4002794 0.4190200 0.4294034 0.4522802 0.4681357 0.4803725 0.5102891 0.5150420 0.5347795 0.5407984 0.6255274 0.6272360 0.6567894 0.6713618 0.8610518 0.8699287 0.8813901 0.8820487 0.8886506 0.8938254 0.8967810 0.9003369 0.9048958 0.9085619 0.9139189 0.9177516 0.9226241 0.9253216 0.9303994 0.9418517 0.9968692 0.9987800 1.0399787 1.0499805 1.0845628 1.1034553 1.1093787 1.1259130 1.1835717 1.2052520 1.2620085 1.2827779 1.2917385 1.3446008 1.3567308 1.3922644 1.4290248 1.4705477 1.5475520 1.5753752 1.6369194 1.6497861 1.7324691 1.7634243 1.7734688 1.7966548 1.8103876 1.8530823 1.8949804 1.9270198 1.9629999 1.9999719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 1561.934 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.005 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.25926 0.40741 0.25000 571 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167603 -3.3157510 -3.3123595 -3.3113567 -3.3011572 -3.3009332 -1.6784943 -1.6749675 -0.7818095 -0.7693616 -0.5158163 -0.5010683 -0.4942861 -0.4834347 -0.3771544 -0.3549076 -0.1465132 -0.1175206 0.2413805 0.2489722 0.3296172 0.3381055 0.3695006 0.3809240 0.3904636 0.3939060 0.3996090 0.4189580 0.4289379 0.4534044 0.4678055 0.4799476 0.5110753 0.5150838 0.5348306 0.5412006 0.6252402 0.6255121 0.6552650 0.6709674 0.8617622 0.8710492 0.8811168 0.8844773 0.8889955 0.8934793 0.8972089 0.9012993 0.9052926 0.9091263 0.9134156 0.9174671 0.9225706 0.9262523 0.9307693 0.9472607 0.9974123 1.0025613 1.0362781 1.0425472 1.0851365 1.1006764 1.1138053 1.1287773 1.1738021 1.1917616 1.2501397 1.2867891 1.2904457 1.3396049 1.3555699 1.4029803 1.4334075 1.4799492 1.5466764 1.5967454 1.6529400 1.6657145 1.7355219 1.7621030 1.7737038 1.7910474 1.8106154 1.8473429 1.8775986 1.9168886 1.9464423 1.9878853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1072.491 Mflops Seclr4(Backtransform (CPU)) : 0.050 458.450 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.40741 0.33333 572 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167598 -3.3157509 -3.3123595 -3.3113569 -3.3011579 -3.3009333 -1.6784937 -1.6749681 -0.7818133 -0.7693612 -0.5159901 -0.5009966 -0.4941964 -0.4833834 -0.3771549 -0.3549650 -0.1462919 -0.1174965 0.2385520 0.2477423 0.3308761 0.3430392 0.3665882 0.3798580 0.3899973 0.3965066 0.4007528 0.4192129 0.4274288 0.4548956 0.4673618 0.4795266 0.5119812 0.5150390 0.5348935 0.5415490 0.6236023 0.6250240 0.6540268 0.6703570 0.8632820 0.8717682 0.8805256 0.8857851 0.8894341 0.8921311 0.8984867 0.9016198 0.9059558 0.9090414 0.9136643 0.9175000 0.9225227 0.9270201 0.9324809 0.9532698 0.9960197 1.0087773 1.0260043 1.0396135 1.0847952 1.0993208 1.1190247 1.1319175 1.1635372 1.1774530 1.2408161 1.2900272 1.2917156 1.3345783 1.3535661 1.4076336 1.4356603 1.4919832 1.5544156 1.6108858 1.6727619 1.6846113 1.7375261 1.7641253 1.7720366 1.7851711 1.8110695 1.8388992 1.8612943 1.9052372 1.9305994 1.9655000 1.9939355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2192.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1073.230 Mflops Seclr4(Backtransform (CPU)) : 0.070 324.246 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.40741 0.41667 573 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167593 -3.3157507 -3.3123591 -3.3113566 -3.3011570 -3.3009325 -1.6784932 -1.6749686 -0.7818154 -0.7693606 -0.5161143 -0.5009482 -0.4941275 -0.4833456 -0.3771547 -0.3550074 -0.1461287 -0.1174798 0.2366573 0.2468048 0.3315319 0.3473436 0.3648148 0.3779127 0.3905390 0.3957143 0.4040822 0.4200719 0.4251061 0.4562480 0.4669190 0.4792274 0.5127818 0.5149096 0.5349629 0.5417684 0.6222110 0.6248023 0.6532586 0.6698154 0.8650516 0.8720141 0.8801356 0.8863841 0.8900312 0.8910223 0.8997166 0.9018750 0.9067339 0.9088954 0.9140109 0.9180840 0.9225117 0.9273657 0.9351618 0.9582151 0.9954383 1.0131194 1.0179815 1.0363423 1.0835359 1.1003323 1.1247865 1.1345276 1.1531876 1.1674412 1.2353545 1.2915399 1.2933292 1.3310499 1.3521398 1.4093858 1.4361475 1.4988378 1.5709787 1.6106927 1.6960884 1.7005202 1.7394807 1.7629036 1.7713812 1.7814545 1.8122144 1.8299974 1.8469477 1.8963894 1.9219007 1.9427894 1.9884576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2239.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1090.266 Mflops Seclr4(Backtransform (CPU)) : 0.070 324.246 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.40741 0.50000 574 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167587 -3.3157508 -3.3123590 -3.3113566 -3.3011577 -3.3009324 -1.6784931 -1.6749688 -0.7818165 -0.7693603 -0.5161595 -0.5009317 -0.4941019 -0.4833320 -0.3771545 -0.3550228 -0.1460687 -0.1174741 0.2359955 0.2464564 0.3317754 0.3489981 0.3643719 0.3768219 0.3911196 0.3949800 0.4055422 0.4212013 0.4232974 0.4568080 0.4667161 0.4791193 0.5131381 0.5148050 0.5349870 0.5418374 0.6216926 0.6247127 0.6530035 0.6695905 0.8658791 0.8717762 0.8800899 0.8863713 0.8903217 0.8905308 0.9000365 0.9018449 0.9070084 0.9086173 0.9141546 0.9184779 0.9225024 0.9274247 0.9365023 0.9600109 0.9956679 1.0111084 1.0186090 1.0342612 1.0828977 1.1011788 1.1284442 1.1356091 1.1470904 1.1642150 1.2335388 1.2919006 1.2939909 1.3297895 1.3516480 1.4098311 1.4361673 1.5006240 1.5835096 1.6041444 1.7070360 1.7080712 1.7475238 1.7499662 1.7750809 1.7800398 1.8133220 1.8263619 1.8393666 1.8934608 1.9219047 1.9305665 1.9862685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2128.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 985.493 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.885 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.25926 0.44444 0.00000 575 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166262 -3.3160153 -3.3121041 -3.3114962 -3.3011136 -3.3009776 -1.6775524 -1.6754134 -0.7810372 -0.7736188 -0.5125065 -0.5035095 -0.4932528 -0.4861593 -0.3718226 -0.3583245 -0.1395075 -0.1215310 0.2457944 0.2464850 0.3248078 0.3323551 0.3810727 0.3843918 0.3845656 0.3942555 0.4032410 0.4171097 0.4363965 0.4521278 0.4668669 0.4752431 0.5108542 0.5146469 0.5331449 0.5352505 0.6234694 0.6262166 0.6593496 0.6673833 0.8625902 0.8659918 0.8794739 0.8810438 0.8907516 0.8938159 0.8968287 0.8969931 0.9054065 0.9074100 0.9176069 0.9181323 0.9231225 0.9247973 0.9292783 0.9365142 0.9901162 0.9938047 1.0400445 1.0563078 1.0904326 1.1051081 1.1120266 1.1247997 1.1957157 1.2140803 1.2676917 1.2753842 1.3334383 1.3432960 1.3571521 1.3791411 1.4420895 1.4673057 1.5571341 1.5770965 1.6142014 1.6268681 1.7277907 1.7400025 1.7413276 1.7792288 1.8253528 1.8531778 1.9202243 1.9273616 1.9868396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3918.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2074.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1029.771 Mflops Seclr4(Backtransform (CPU)) : 0.070 322.634 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.44444 0.08333 576 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166254 -3.3160153 -3.3121041 -3.3114961 -3.3011127 -3.3009767 -1.6775522 -1.6754134 -0.7810377 -0.7736186 -0.5125460 -0.5035106 -0.4932214 -0.4861384 -0.3718262 -0.3583374 -0.1394519 -0.1215073 0.2445383 0.2463097 0.3261034 0.3327905 0.3802058 0.3839666 0.3860844 0.3935997 0.4034580 0.4173162 0.4364088 0.4523185 0.4667849 0.4750648 0.5110626 0.5147518 0.5331532 0.5353750 0.6232391 0.6256755 0.6589118 0.6672556 0.8625282 0.8667967 0.8802991 0.8811949 0.8906348 0.8942881 0.8960109 0.8981439 0.9054895 0.9075342 0.9169550 0.9182882 0.9228967 0.9251866 0.9295732 0.9375702 0.9912070 0.9939984 1.0397348 1.0543692 1.0901201 1.1050003 1.1123191 1.1253672 1.1922764 1.2103197 1.2687277 1.2771492 1.3179256 1.3476301 1.3624136 1.3821342 1.4439577 1.4689907 1.5627943 1.5759144 1.6194201 1.6304092 1.7289227 1.7390664 1.7420916 1.7782986 1.8250768 1.8524057 1.9131739 1.9259517 1.9814847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1168.747 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.239 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.44444 0.16667 577 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166255 -3.3160149 -3.3121027 -3.3114956 -3.3011128 -3.3009773 -1.6775519 -1.6754137 -0.7810399 -0.7736189 -0.5126519 -0.5035149 -0.4931366 -0.4860831 -0.3718366 -0.3583725 -0.1393008 -0.1214433 0.2419146 0.2451693 0.3293158 0.3343235 0.3777380 0.3838643 0.3890387 0.3922429 0.4038877 0.4177198 0.4362484 0.4530172 0.4664934 0.4745854 0.5116511 0.5150205 0.5331848 0.5357100 0.6225951 0.6241465 0.6578382 0.6668364 0.8629448 0.8683419 0.8814775 0.8819870 0.8904288 0.8945031 0.8960207 0.8993968 0.9057017 0.9079538 0.9164061 0.9183749 0.9224146 0.9256060 0.9306208 0.9404168 0.9935510 0.9950866 1.0385551 1.0486051 1.0897581 1.1036138 1.1141388 1.1271603 1.1834908 1.2002960 1.2703062 1.2811539 1.3007811 1.3419832 1.3681884 1.3906251 1.4494992 1.4744661 1.5746008 1.5789172 1.6313989 1.6411900 1.7318835 1.7380863 1.7428045 1.7750314 1.8244776 1.8500571 1.8979536 1.9188658 1.9664293 1.9939432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2303.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1096.755 Mflops Seclr4(Backtransform (CPU)) : 0.050 450.623 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.44444 0.25000 578 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166253 -3.3160138 -3.3121023 -3.3114958 -3.3011126 -3.3009767 -1.6775515 -1.6754140 -0.7810422 -0.7736191 -0.5127941 -0.5035229 -0.4930199 -0.4860077 -0.3718513 -0.3584204 -0.1390926 -0.1213565 0.2388464 0.2433919 0.3325376 0.3377391 0.3743849 0.3829809 0.3903840 0.3942670 0.4040311 0.4179864 0.4355763 0.4544353 0.4659144 0.4739558 0.5125207 0.5153397 0.5332509 0.5361730 0.6216732 0.6219642 0.6565816 0.6661512 0.8641667 0.8698253 0.8817546 0.8835067 0.8902341 0.8936344 0.8978167 0.9008461 0.9061658 0.9087124 0.9160120 0.9180765 0.9222435 0.9257009 0.9329576 0.9452648 0.9943011 0.9990671 1.0351402 1.0402849 1.0902174 1.1011557 1.1179095 1.1302010 1.1721995 1.1867316 1.2689428 1.2852383 1.2905768 1.3343935 1.3690325 1.3971809 1.4557247 1.4848048 1.5782063 1.5995748 1.6466170 1.6578307 1.7340857 1.7397320 1.7431245 1.7687756 1.8243781 1.8460615 1.8798837 1.9071296 1.9467061 1.9791657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2239.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1164.182 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.037 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.44444 0.33333 579 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166252 -3.3160135 -3.3121023 -3.3114950 -3.3011123 -3.3009770 -1.6775512 -1.6754144 -0.7810447 -0.7736194 -0.5129335 -0.5035337 -0.4929030 -0.4859331 -0.3718660 -0.3584687 -0.1388833 -0.1212704 0.2360943 0.2415819 0.3347992 0.3425108 0.3711437 0.3802681 0.3916377 0.3985372 0.4036511 0.4179300 0.4343646 0.4565235 0.4649162 0.4733647 0.5135013 0.5155668 0.5333467 0.5366296 0.6196750 0.6207024 0.6555092 0.6653825 0.8659464 0.8709689 0.8814386 0.8845248 0.8902523 0.8923934 0.8994379 0.9016548 0.9070347 0.9091945 0.9161695 0.9181501 0.9219625 0.9256532 0.9366729 0.9512728 0.9946589 1.0037584 1.0264983 1.0336457 1.0910642 1.1000722 1.1228127 1.1340044 1.1608051 1.1723095 1.2637721 1.2868989 1.2891590 1.3276987 1.3686769 1.3997664 1.4594143 1.4968094 1.5869294 1.6182772 1.6660816 1.6760597 1.7321973 1.7430687 1.7457812 1.7604162 1.8253724 1.8398073 1.8617103 1.8940720 1.9296005 1.9615550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2289.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1081.681 Mflops Seclr4(Backtransform (CPU)) : 0.070 324.246 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.44444 0.41667 580 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166247 -3.3160132 -3.3121025 -3.3114953 -3.3011121 -3.3009766 -1.6775510 -1.6754147 -0.7810471 -0.7736197 -0.5130335 -0.5035430 -0.4928178 -0.4858788 -0.3718768 -0.3585042 -0.1387293 -0.1212081 0.2342243 0.2402651 0.3363788 0.3465456 0.3689314 0.3772100 0.3936264 0.4008788 0.4039484 0.4175597 0.4331187 0.4589350 0.4633973 0.4729739 0.5143835 0.5155933 0.5334309 0.5369630 0.6179409 0.6199499 0.6548158 0.6647855 0.8676218 0.8715331 0.8810130 0.8848832 0.8903260 0.8915372 0.9006595 0.9019571 0.9075919 0.9093766 0.9162716 0.9185776 0.9216474 0.9254468 0.9408079 0.9568456 0.9955181 1.0070141 1.0178650 1.0277640 1.0913427 1.1014849 1.1282861 1.1378173 1.1509422 1.1600768 1.2591613 1.2869211 1.2906949 1.3232282 1.3683112 1.4004731 1.4611011 1.5049528 1.5986648 1.6276188 1.6889307 1.6915627 1.7277649 1.7380135 1.7521885 1.7567481 1.8269547 1.8318448 1.8452039 1.8853112 1.9207185 1.9421922 1.9973131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 1471.961 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.795 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.25926 0.44444 0.50000 581 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166250 -3.3160137 -3.3121024 -3.3114958 -3.3011134 -3.3009768 -1.6775509 -1.6754148 -0.7810479 -0.7736203 -0.5130703 -0.5035469 -0.4927867 -0.4858597 -0.3718810 -0.3585175 -0.1386729 -0.1211856 0.2335646 0.2397856 0.3369869 0.3481371 0.3682278 0.3757927 0.3947265 0.4006227 0.4050059 0.4172843 0.4325755 0.4609877 0.4616814 0.4728371 0.5148254 0.5154844 0.5334609 0.5370784 0.6172900 0.6196616 0.6545804 0.6645530 0.8683584 0.8714777 0.8807925 0.8847559 0.8903460 0.8908817 0.9009283 0.9019536 0.9077465 0.9093037 0.9162162 0.9187186 0.9214020 0.9253181 0.9426963 0.9590909 0.9966503 1.0062653 1.0161762 1.0242776 1.0913776 1.1026098 1.1318586 1.1399714 1.1457046 1.1545956 1.2574525 1.2870139 1.2912077 1.3216522 1.3681752 1.4005762 1.4615591 1.5076060 1.6050276 1.6290506 1.6979681 1.7037096 1.7258687 1.7286256 1.7545058 1.7588318 1.8245269 1.8339276 1.8341063 1.8828332 1.9205750 1.9308872 1.9942006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1809.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 1395.376 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.625 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.25926 0.48148 0.00000 582 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164549 -3.3162508 -3.3118726 -3.3116686 -3.3010681 -3.3010226 -1.6767135 -1.6759969 -0.7794561 -0.7769911 -0.5094030 -0.5063348 -0.4912366 -0.4887889 -0.3669039 -0.3623911 -0.1326372 -0.1265848 0.2442303 0.2444028 0.3274255 0.3299363 0.3845516 0.3852083 0.3871305 0.3912779 0.4083891 0.4133876 0.4436824 0.4494524 0.4675498 0.4706536 0.5125359 0.5139733 0.5319411 0.5323245 0.6229908 0.6240401 0.6612696 0.6639990 0.8634970 0.8646268 0.8800273 0.8804557 0.8930335 0.8946895 0.8949437 0.8956392 0.9060197 0.9067347 0.9188109 0.9188318 0.9235425 0.9244886 0.9310134 0.9342579 0.9887924 0.9898952 1.0443486 1.0505248 1.0962858 1.1013635 1.1184660 1.1230083 1.2008940 1.2077929 1.2682757 1.2712953 1.3430458 1.3483178 1.3646277 1.3749582 1.4550770 1.4629295 1.5714713 1.5866850 1.6172754 1.6174122 1.7122409 1.7175129 1.7445041 1.7597185 1.8378833 1.8467286 1.9222949 1.9239868 1.9976551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 2034.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1029.771 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.732 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.48148 0.08333 583 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164545 -3.3162508 -3.3118714 -3.3116686 -3.3010673 -3.3010216 -1.6767134 -1.6759969 -0.7794560 -0.7769914 -0.5094316 -0.5063517 -0.4912055 -0.4887619 -0.3669110 -0.3624014 -0.1325885 -0.1265467 0.2432755 0.2438521 0.3285254 0.3307443 0.3845194 0.3859558 0.3865237 0.3904102 0.4087898 0.4137406 0.4437098 0.4495743 0.4674212 0.4704860 0.5127534 0.5141591 0.5319630 0.5324113 0.6225881 0.6235257 0.6609378 0.6637615 0.8638511 0.8652221 0.8806573 0.8808366 0.8926794 0.8943840 0.8954426 0.8967425 0.9061426 0.9068126 0.9185977 0.9189297 0.9233113 0.9244360 0.9316490 0.9351290 0.9896001 0.9905554 1.0435864 1.0492533 1.0959334 1.1010904 1.1187508 1.1234056 1.1971247 1.2039006 1.2699417 1.2731511 1.3327869 1.3435173 1.3711544 1.3786005 1.4580378 1.4660752 1.5755242 1.5886394 1.6184636 1.6227426 1.7130431 1.7176252 1.7446054 1.7592750 1.8374980 1.8462059 1.9171345 1.9210921 1.9902832 1.9987841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1054.508 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.239 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.48148 0.16667 584 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164546 -3.3162501 -3.3118714 -3.3116677 -3.3010675 -3.3010220 -1.6767133 -1.6759970 -0.7794574 -0.7769917 -0.5095093 -0.5063975 -0.4911222 -0.4886907 -0.3669310 -0.3624294 -0.1324559 -0.1264438 0.2410384 0.2421210 0.3314017 0.3330557 0.3825625 0.3852451 0.3886300 0.3893339 0.4095658 0.4144213 0.4437131 0.4499938 0.4670415 0.4700232 0.5133574 0.5146549 0.5320439 0.5326395 0.6214681 0.6220574 0.6600831 0.6631057 0.8647840 0.8666111 0.8815092 0.8818009 0.8920050 0.8933945 0.8970939 0.8983527 0.9064831 0.9071644 0.9183048 0.9187937 0.9227746 0.9240544 0.9337046 0.9375118 0.9915085 0.9923927 1.0410695 1.0451471 1.0951437 1.1000823 1.1200620 1.1248722 1.1875478 1.1938969 1.2735796 1.2771870 1.3176910 1.3328662 1.3773212 1.3847739 1.4659496 1.4741716 1.5874340 1.5949027 1.6256902 1.6334905 1.7155087 1.7182324 1.7444575 1.7573325 1.8365796 1.8447603 1.9042815 1.9114809 1.9728768 1.9825947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2079.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1283.345 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.262 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.25926 0.48148 0.25000 585 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164542 -3.3162493 -3.3118712 -3.3116674 -3.3010668 -3.3010215 -1.6767132 -1.6759971 -0.7794591 -0.7769928 -0.5096140 -0.5064599 -0.4910092 -0.4885942 -0.3669586 -0.3624675 -0.1322739 -0.1263029 0.2382653 0.2397781 0.3349321 0.3366804 0.3789313 0.3823078 0.3908017 0.3922868 0.4099932 0.4147826 0.4435830 0.4507926 0.4664560 0.4694465 0.5142176 0.5153134 0.5321791 0.5329641 0.6198616 0.6199637 0.6590202 0.6622168 0.8663732 0.8682480 0.8821348 0.8827509 0.8914035 0.8925757 0.8990336 0.9000771 0.9069993 0.9078645 0.9182245 0.9187707 0.9224171 0.9238850 0.9371556 0.9416976 0.9935093 0.9954331 1.0360767 1.0382557 1.0948805 1.0988438 1.1229689 1.1277536 1.1752008 1.1808211 1.2771179 1.2811069 1.3048326 1.3222580 1.3796803 1.3886589 1.4748678 1.4847576 1.6052888 1.6064461 1.6378013 1.6472953 1.7191428 1.7211184 1.7426474 1.7527748 1.8358660 1.8426988 1.8871845 1.8968995 1.9529960 1.9649914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2198.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1059.861 Mflops Seclr4(Backtransform (CPU)) : 0.050 449.733 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.48148 0.33333 586 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164538 -3.3162486 -3.3118706 -3.3116674 -3.3010666 -3.3010212 -1.6767131 -1.6759972 -0.7794610 -0.7769940 -0.5097168 -0.5065223 -0.4908974 -0.4884986 -0.3669858 -0.3625061 -0.1320910 -0.1261620 0.2357008 0.2375238 0.3382365 0.3408720 0.3752283 0.3784775 0.3937826 0.3961533 0.4096691 0.4144515 0.4433216 0.4518422 0.4657458 0.4689513 0.5151330 0.5159309 0.5323471 0.5333084 0.6177687 0.6181766 0.6580574 0.6613379 0.8680609 0.8697439 0.8821877 0.8832375 0.8909721 0.8916918 0.9005315 0.9012123 0.9078888 0.9086784 0.9185005 0.9189244 0.9216720 0.9233087 0.9420234 0.9473298 0.9953966 0.9986833 1.0278456 1.0301299 1.0958076 1.0988814 1.1271965 1.1317942 1.1624557 1.1670817 1.2792013 1.2835723 1.2960526 1.3137655 1.3803862 1.3901280 1.4813086 1.4945812 1.6195856 1.6271825 1.6536083 1.6607337 1.7231029 1.7280134 1.7377586 1.7451772 1.8356762 1.8394814 1.8692875 1.8813111 1.9357950 1.9481365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2103.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1054.508 Mflops Seclr4(Backtransform (CPU)) : 0.050 455.087 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.48148 0.41667 587 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3164539 -3.3162494 -3.3118709 -3.3116678 -3.3010677 -3.3010216 -1.6767131 -1.6759974 -0.7794633 -0.7769954 -0.5097913 -0.5065683 -0.4908163 -0.4884295 -0.3670066 -0.3625347 -0.1319570 -0.1260594 0.2339273 0.2359299 0.3407855 0.3442902 0.3724205 0.3752356 0.3966980 0.3993892 0.4088079 0.4135373 0.4430641 0.4527800 0.4651076 0.4686416 0.5158816 0.5163136 0.5324858 0.5335792 0.6160957 0.6168814 0.6574020 0.6607064 0.8693723 0.8706670 0.8819591 0.8832893 0.8905266 0.8909800 0.9013087 0.9017548 0.9082330 0.9090160 0.9187026 0.9193584 0.9209453 0.9228649 0.9470103 0.9529216 0.9972301 1.0012177 1.0192403 1.0223248 1.0971553 1.1005638 1.1323152 1.1367756 1.1510953 1.1547008 1.2793322 1.2843755 1.2921385 1.3083942 1.3805434 1.3905034 1.4849262 1.5009053 1.6311700 1.6451835 1.6694024 1.6723691 1.7239021 1.7290303 1.7359914 1.7412314 1.8328024 1.8342851 1.8563411 1.8715823 1.9246612 1.9334893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1101.073 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.48148 0.50000 588 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164541 -3.3162491 -3.3118711 -3.3116680 -3.3010672 -3.3010217 -1.6767130 -1.6759974 -0.7794639 -0.7769962 -0.5098182 -0.5065849 -0.4907867 -0.4884043 -0.3670140 -0.3625452 -0.1319079 -0.1260218 0.2332972 0.2353585 0.3417892 0.3456493 0.3713724 0.3738909 0.3980794 0.4006654 0.4083200 0.4129390 0.4429588 0.4531641 0.4648399 0.4685417 0.5162449 0.5163720 0.5325466 0.5336836 0.6154726 0.6164000 0.6571760 0.6604844 0.8699835 0.8710521 0.8818619 0.8832514 0.8905937 0.8907615 0.9016056 0.9019386 0.9084184 0.9091831 0.9188374 0.9199455 0.9202874 0.9227131 0.9493856 0.9554538 0.9985763 1.0018585 1.0158967 1.0183041 1.0978328 1.1016730 1.1364149 1.1422976 1.1437242 1.1473083 1.2788820 1.2844872 1.2913942 1.3065674 1.3805703 1.3905603 1.4860869 1.5030220 1.6353923 1.6530711 1.6728233 1.6827802 1.7197760 1.7233348 1.7394083 1.7439263 1.8284027 1.8315533 1.8529546 1.8694034 1.9217749 1.9262855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2579.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2123.935 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 1009.983 Mflops Seclr4(Backtransform (CPU)) : 0.060 386.734 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.29630 0.29630 0.00000 589 MATRIX SIZE 1027 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3169927 -3.3151669 -3.3129299 -3.3111112 -3.3012514 -3.3008463 -1.6806791 -1.6743042 -0.7818091 -0.7581059 -0.5216075 -0.4997769 -0.4932237 -0.4785675 -0.3888823 -0.3482241 -0.1632993 -0.1118317 0.2573247 0.2646981 0.3129700 0.3385910 0.3652558 0.3731073 0.3779892 0.3922563 0.3926110 0.4192270 0.4193011 0.4470378 0.4718805 0.4988603 0.5041019 0.5178020 0.5374008 0.5537553 0.6322306 0.6340224 0.6604333 0.6805349 0.8629333 0.8710820 0.8718895 0.8821964 0.8868349 0.8909570 0.8991196 0.9024093 0.9033008 0.9101564 0.9104482 0.9144297 0.9222454 0.9275873 0.9278313 0.9378048 0.9887400 1.0256730 1.0491939 1.0686228 1.0764764 1.0869136 1.0943460 1.1110756 1.2115691 1.2188715 1.2385721 1.2814220 1.3004267 1.3230707 1.3345966 1.3631404 1.3891434 1.4500811 1.5240572 1.5352954 1.6470230 1.6791424 1.7352593 1.7561459 1.7714043 1.8285728 1.8779373 1.9001647 1.9081696 1.9309504 1.9610534 1.9800086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2134.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1094.833 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.977 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.29630 0.08333 590 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169929 -3.3151671 -3.3129300 -3.3111100 -3.3012507 -3.3008441 -1.6806786 -1.6743045 -0.7818092 -0.7581046 -0.5216776 -0.4996885 -0.4932341 -0.4785690 -0.3888696 -0.3482414 -0.1632475 -0.1118568 0.2563071 0.2648881 0.3143646 0.3376835 0.3644287 0.3738448 0.3771285 0.3921912 0.3942351 0.4171911 0.4213103 0.4470398 0.4716809 0.4989002 0.5043003 0.5177514 0.5374057 0.5538003 0.6321870 0.6342437 0.6597147 0.6809457 0.8608631 0.8714727 0.8743518 0.8820291 0.8873333 0.8910584 0.8992802 0.9026845 0.9033033 0.9091813 0.9105354 0.9159745 0.9211193 0.9280108 0.9281307 0.9395327 0.9905926 1.0256516 1.0443305 1.0661975 1.0792241 1.0894258 1.0941657 1.1118207 1.2049253 1.2256234 1.2360174 1.2596089 1.3074618 1.3338410 1.3362398 1.3661254 1.3893787 1.4461741 1.5216444 1.5452835 1.6485395 1.6828546 1.7363423 1.7563935 1.7705391 1.8256575 1.8770650 1.9023367 1.9083731 1.9301508 1.9485965 1.9861739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1075.664 Mflops Seclr4(Backtransform (CPU)) : 0.070 328.110 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.29630 0.29630 0.16667 591 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169924 -3.3151658 -3.3129278 -3.3111096 -3.3012499 -3.3008437 -1.6806777 -1.6743052 -0.7818106 -0.7581012 -0.5218663 -0.4994517 -0.4932628 -0.4785731 -0.3888339 -0.3482874 -0.1631063 -0.1119260 0.2537662 0.2654160 0.3174888 0.3360754 0.3621091 0.3754485 0.3757205 0.3919461 0.3977856 0.4150289 0.4235065 0.4470024 0.4711306 0.4989820 0.5048807 0.5176009 0.5373882 0.5538622 0.6321050 0.6348095 0.6580293 0.6817633 0.8580973 0.8728118 0.8774830 0.8823259 0.8882361 0.8908375 0.8994964 0.9024701 0.9036254 0.9070961 0.9115149 0.9181457 0.9193128 0.9280104 0.9282308 0.9436242 0.9957583 1.0256872 1.0337044 1.0618237 1.0820613 1.0937865 1.0956932 1.1138121 1.1962124 1.2281794 1.2307636 1.2346655 1.3134051 1.3318221 1.3461512 1.3803708 1.3898920 1.4436226 1.5154465 1.5675537 1.6530430 1.6927037 1.7391919 1.7573974 1.7686195 1.8181093 1.8743541 1.9055299 1.9084123 1.9267091 1.9335174 1.9851417 1.9852384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1086.032 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.289 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.29630 0.25000 592 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169922 -3.3151657 -3.3129275 -3.3111102 -3.3012502 -3.3008432 -1.6806766 -1.6743064 -0.7818126 -0.7580980 -0.5221185 -0.4991332 -0.4933018 -0.4785801 -0.3887862 -0.3483518 -0.1629126 -0.1120222 0.2507313 0.2661548 0.3195452 0.3364983 0.3589789 0.3747643 0.3769120 0.3912588 0.4016169 0.4129958 0.4258892 0.4468697 0.4703611 0.4990847 0.5057303 0.5173894 0.5373544 0.5538518 0.6320401 0.6355283 0.6562161 0.6823221 0.8566562 0.8741736 0.8770220 0.8853713 0.8891505 0.8900636 0.8999755 0.9021547 0.9036964 0.9051308 0.9129602 0.9180141 0.9201369 0.9276907 0.9281736 0.9487313 1.0023431 1.0225273 1.0255480 1.0579908 1.0810852 1.0934417 1.1040973 1.1164861 1.1881943 1.2006817 1.2227417 1.2430231 1.3189609 1.3291594 1.3449861 1.3903498 1.3906201 1.4589289 1.5076671 1.5883935 1.6630727 1.7057960 1.7433086 1.7599439 1.7672830 1.8092559 1.8687250 1.8992943 1.9078510 1.9185162 1.9350809 1.9575040 1.9728222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1772.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1056.241 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.29630 0.29630 0.33333 593 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169922 -3.3151661 -3.3129273 -3.3111098 -3.3012511 -3.3008445 -1.6806756 -1.6743075 -0.7818150 -0.7580939 -0.5223642 -0.4988215 -0.4933402 -0.4785875 -0.3887388 -0.3484158 -0.1627173 -0.1121209 0.2480641 0.2669190 0.3190262 0.3400327 0.3559945 0.3742513 0.3778039 0.3898953 0.4048558 0.4114809 0.4282232 0.4466125 0.4695694 0.4991765 0.5066376 0.5171800 0.5373315 0.5537089 0.6320078 0.6362095 0.6548423 0.6823761 0.8567753 0.8753571 0.8758493 0.8881186 0.8890336 0.8900115 0.8998465 0.9017628 0.9035262 0.9038691 0.9140701 0.9181269 0.9220690 0.9272623 0.9278496 0.9535082 1.0026814 1.0195193 1.0253923 1.0558869 1.0765110 1.0932934 1.1128904 1.1192464 1.1767052 1.1815909 1.2166117 1.2498847 1.3237029 1.3266151 1.3409918 1.3905471 1.3905623 1.4898976 1.5005185 1.5936821 1.6838742 1.7194691 1.7468485 1.7651240 1.7674123 1.8033767 1.8558301 1.8907621 1.9053982 1.9081645 1.9303494 1.9471939 1.9539649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2253.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 1410.114 Mflops Seclr4(Backtransform (CPU)) : 0.070 325.531 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.29630 0.29630 0.41667 594 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169934 -3.3151664 -3.3129257 -3.3111099 -3.3012513 -3.3008436 -1.6806747 -1.6743084 -0.7818145 -0.7580922 -0.5225409 -0.4985956 -0.4933687 -0.4785934 -0.3887049 -0.3484631 -0.1625735 -0.1121938 0.2462909 0.2674949 0.3177495 0.3439869 0.3539119 0.3740042 0.3782068 0.3882377 0.4070047 0.4106591 0.4300202 0.4463180 0.4689693 0.4992617 0.5073609 0.5170291 0.5373116 0.5535114 0.6320008 0.6367014 0.6540800 0.6821415 0.8577699 0.8736818 0.8773304 0.8874384 0.8903658 0.8907939 0.9002944 0.9016905 0.9025536 0.9040801 0.9141831 0.9205669 0.9232273 0.9266123 0.9275768 0.9566642 0.9963915 1.0248191 1.0252744 1.0565150 1.0701289 1.0931332 1.1211979 1.1213715 1.1586987 1.1771441 1.2127466 1.2544203 1.3247817 1.3275146 1.3367059 1.3889136 1.3905867 1.4955614 1.5241623 1.5808383 1.7095035 1.7316964 1.7468120 1.7660336 1.7770446 1.8038213 1.8308845 1.8895512 1.8906442 1.9083473 1.9147920 1.9345645 1.9592342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2226.505 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1066.867 Mflops Seclr4(Backtransform (CPU)) : 0.060 376.790 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.29630 0.50000 595 MATRIX SIZE 1008 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3169935 -3.3151664 -3.3129253 -3.3111098 -3.3012500 -3.3008434 -1.6806744 -1.6743087 -0.7818148 -0.7580911 -0.5226045 -0.4985139 -0.4933791 -0.4785954 -0.3886921 -0.3484802 -0.1625206 -0.1122206 0.2456743 0.2677096 0.3171938 0.3456624 0.3531692 0.3739329 0.3783207 0.3874419 0.4077545 0.4104171 0.4307082 0.4461808 0.4687473 0.4992876 0.5076377 0.5169749 0.5373107 0.5534208 0.6319991 0.6368815 0.6538493 0.6820105 0.8583898 0.8729623 0.8780814 0.8868954 0.8908863 0.8911191 0.9005785 0.9017732 0.9022369 0.9043072 0.9141019 0.9218703 0.9238331 0.9264345 0.9273231 0.9577032 0.9937243 1.0252295 1.0274395 1.0585524 1.0657382 1.0931118 1.1221842 1.1257253 1.1507324 1.1755497 1.2114338 1.2560349 1.3241253 1.3297423 1.3341352 1.3882509 1.3905897 1.4938213 1.5532080 1.5586221 1.7215996 1.7411579 1.7417252 1.7649897 1.7985525 1.8005590 1.8069637 1.8835212 1.8922390 1.9084319 1.9105760 1.9247423 1.9645213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6035.411 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2263.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1089.097 Mflops Seclr4(Backtransform (CPU)) : 0.060 391.891 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.33333 0.00000 596 MATRIX SIZE 1028 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170112 -3.3154826 -3.3126240 -3.3111026 -3.3012174 -3.3008781 -1.6796613 -1.6743126 -0.7829819 -0.7636754 -0.5207987 -0.5003982 -0.4950879 -0.4804453 -0.3822667 -0.3486532 -0.1562963 -0.1123824 0.2515246 0.2571269 0.3142132 0.3373851 0.3692232 0.3793077 0.3822475 0.3944221 0.3992249 0.4197697 0.4199355 0.4502480 0.4714507 0.4937232 0.5025218 0.5172153 0.5375015 0.5477970 0.6252701 0.6316253 0.6512990 0.6733248 0.8637922 0.8698910 0.8734274 0.8822610 0.8872134 0.8915411 0.8994787 0.9023145 0.9033633 0.9092501 0.9122677 0.9157860 0.9216977 0.9267382 0.9309538 0.9340594 0.9925792 1.0192813 1.0525869 1.0601025 1.0843494 1.0953098 1.0970738 1.1201074 1.2163960 1.2186564 1.2472931 1.2754562 1.3072235 1.3354363 1.3495789 1.3702323 1.3982728 1.4545791 1.5271716 1.5449870 1.6517266 1.6624453 1.7374900 1.7590817 1.7771878 1.8423757 1.8481689 1.8675814 1.9028620 1.9337487 1.9662916 1.9761179 1.9845917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2178.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1054.284 Mflops Seclr4(Backtransform (CPU)) : 0.060 387.329 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.29630 0.33333 0.08333 597 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170112 -3.3154825 -3.3126234 -3.3111020 -3.3012171 -3.3008759 -1.6796608 -1.6743129 -0.7829820 -0.7636746 -0.5208620 -0.5003242 -0.4950973 -0.4804427 -0.3822529 -0.3486670 -0.1562453 -0.1123959 0.2504244 0.2572643 0.3156032 0.3366652 0.3683184 0.3800585 0.3819926 0.3948217 0.3996877 0.4176885 0.4222328 0.4502286 0.4712460 0.4937816 0.5026770 0.5171556 0.5375056 0.5478874 0.6254473 0.6315685 0.6504779 0.6735322 0.8617471 0.8719924 0.8747676 0.8820396 0.8875647 0.8917334 0.8995980 0.9024223 0.9036125 0.9096027 0.9110337 0.9170870 0.9212457 0.9270218 0.9302547 0.9364696 0.9941276 1.0188723 1.0469862 1.0614182 1.0841891 1.0965205 1.0982903 1.1203999 1.2110287 1.2212400 1.2480516 1.2623059 1.3081161 1.3419948 1.3485050 1.3768156 1.3988109 1.4524637 1.5235235 1.5544395 1.6532280 1.6677772 1.7382676 1.7591410 1.7763819 1.8386199 1.8471302 1.8682913 1.9024676 1.9330633 1.9555479 1.9803383 1.9864913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2068.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1152.981 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.303 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.33333 0.16667 598 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170110 -3.3154821 -3.3126233 -3.3111014 -3.3012157 -3.3008756 -1.6796601 -1.6743134 -0.7829832 -0.7636718 -0.5210328 -0.5001265 -0.4951239 -0.4804352 -0.3822157 -0.3487040 -0.1561064 -0.1124339 0.2476982 0.2575822 0.3186051 0.3356553 0.3659605 0.3806495 0.3827778 0.3946253 0.4016479 0.4158376 0.4247726 0.4501543 0.4706771 0.4939106 0.5031068 0.5169964 0.5375014 0.5480867 0.6259372 0.6313786 0.6484543 0.6738819 0.8595251 0.8735100 0.8781939 0.8818608 0.8886618 0.8915843 0.8996818 0.9027560 0.9036009 0.9089064 0.9107723 0.9186273 0.9204372 0.9271047 0.9295056 0.9412195 0.9984655 1.0176314 1.0366536 1.0606714 1.0840200 1.0970359 1.1033074 1.1212140 1.2037461 1.2203109 1.2367716 1.2517949 1.3116949 1.3448088 1.3467436 1.3912249 1.4007334 1.4547387 1.5146817 1.5765473 1.6574799 1.6815677 1.7404446 1.7591915 1.7744337 1.8288303 1.8446746 1.8695803 1.8984938 1.9289171 1.9475430 1.9777207 1.9837865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2253.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1096.755 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.787 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.33333 0.25000 599 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170108 -3.3154808 -3.3126226 -3.3111013 -3.3012163 -3.3008750 -1.6796591 -1.6743144 -0.7829854 -0.7636677 -0.5212606 -0.4998619 -0.4951592 -0.4804260 -0.3821648 -0.3487542 -0.1559158 -0.1124875 0.2444386 0.2579688 0.3202376 0.3371468 0.3629933 0.3803263 0.3846802 0.3930519 0.4046753 0.4144541 0.4273463 0.4500065 0.4698839 0.4940976 0.5037600 0.5167737 0.5374900 0.5482482 0.6266145 0.6310691 0.6461094 0.6739587 0.8589872 0.8746354 0.8781422 0.8850846 0.8895292 0.8913301 0.8997621 0.9028423 0.9039032 0.9071193 0.9127496 0.9185350 0.9216228 0.9270450 0.9291447 0.9469681 1.0040175 1.0150584 1.0266251 1.0584245 1.0819531 1.0974679 1.1102154 1.1224501 1.1955393 1.2127011 1.2168371 1.2568866 1.3162029 1.3416342 1.3449444 1.3964519 1.4036725 1.4744600 1.5044588 1.5995163 1.6657431 1.6994921 1.7439215 1.7597551 1.7727921 1.8176981 1.8399840 1.8707289 1.8896077 1.9205234 1.9502616 1.9626805 1.9690516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1861.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 1390.121 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.289 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.29630 0.33333 0.33333 600 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170114 -3.3154806 -3.3126229 -3.3111016 -3.3012160 -3.3008767 -1.6796583 -1.6743154 -0.7829876 -0.7636651 -0.5214836 -0.4996043 -0.4951941 -0.4804171 -0.3821150 -0.3488051 -0.1557238 -0.1125429 0.2415572 0.2583325 0.3194568 0.3416360 0.3602791 0.3800375 0.3860584 0.3906236 0.4075879 0.4136706 0.4296580 0.4497846 0.4690697 0.4942850 0.5044845 0.5165391 0.5374809 0.5482737 0.6272997 0.6306874 0.6441500 0.6736805 0.8598853 0.8749542 0.8775046 0.8882503 0.8897829 0.8908223 0.8996103 0.9025986 0.9039421 0.9056025 0.9144069 0.9188291 0.9232278 0.9267852 0.9286803 0.9526085 1.0030213 1.0157611 1.0211776 1.0564967 1.0769797 1.0981312 1.1178463 1.1238955 1.1824275 1.1981073 1.2130794 1.2619793 1.3202712 1.3380463 1.3418742 1.3963859 1.4042159 1.4930231 1.5087688 1.6086761 1.6828670 1.7173255 1.7482973 1.7611093 1.7733724 1.8098306 1.8304524 1.8716611 1.8810863 1.9093652 1.9339038 1.9476293 1.9645768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1077.613 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.289 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.33333 0.41667 601 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170117 -3.3154808 -3.3126233 -3.3111018 -3.3012170 -3.3008756 -1.6796576 -1.6743162 -0.7829900 -0.7636625 -0.5216437 -0.4994194 -0.4952188 -0.4804110 -0.3820786 -0.3488421 -0.1555825 -0.1125847 0.2396300 0.2585894 0.3181946 0.3461453 0.3584673 0.3798016 0.3867562 0.3882454 0.4095581 0.4134366 0.4313037 0.4495715 0.4684585 0.4944339 0.5050728 0.5163660 0.5374728 0.5481868 0.6278282 0.6303601 0.6429283 0.6732898 0.8614517 0.8736650 0.8782243 0.8890140 0.8902861 0.8907525 0.9000655 0.9023962 0.9038723 0.9048090 0.9147354 0.9207197 0.9248457 0.9263593 0.9282526 0.9567992 0.9960677 1.0191681 1.0209537 1.0557617 1.0711095 1.0988286 1.1236693 1.1268120 1.1671893 1.1927247 1.2106585 1.2656153 1.3233407 1.3348097 1.3393783 1.3956670 1.4042678 1.4876361 1.5421243 1.5983365 1.7044801 1.7314868 1.7523910 1.7664646 1.7753206 1.8078938 1.8131027 1.8725099 1.8766950 1.8989013 1.9111280 1.9322783 1.9722485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2159.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 1606.874 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.787 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.29630 0.33333 0.50000 602 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170115 -3.3154808 -3.3126236 -3.3111015 -3.3012157 -3.3008760 -1.6796573 -1.6743164 -0.7829903 -0.7636615 -0.5217014 -0.4993524 -0.4952274 -0.4804084 -0.3820651 -0.3488559 -0.1555305 -0.1126000 0.2389577 0.2586822 0.3176727 0.3480075 0.3578585 0.3796787 0.3869659 0.3872132 0.4102110 0.4134550 0.4319050 0.4494833 0.4682320 0.4944898 0.5053038 0.5162988 0.5374798 0.5481358 0.6280257 0.6302257 0.6425267 0.6731165 0.8622327 0.8729321 0.8787058 0.8887241 0.8907104 0.8910120 0.9002210 0.9024634 0.9037544 0.9047501 0.9147415 0.9217841 0.9260626 0.9262147 0.9279619 0.9582879 0.9931027 1.0186274 1.0233123 1.0558517 1.0682310 1.0991021 1.1246409 1.1303138 1.1601515 1.1911993 1.2098491 1.2669262 1.3246976 1.3332545 1.3384789 1.3953441 1.4043002 1.4854983 1.5687450 1.5791422 1.7138035 1.7376030 1.7530284 1.7751317 1.7819667 1.7922526 1.8097812 1.8731668 1.8749918 1.8953132 1.9029384 1.9245468 1.9758355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2165.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1209.354 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.815 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.37037 0.00000 603 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169888 -3.3157779 -3.3123379 -3.3111327 -3.3011800 -3.3009099 -1.6786668 -1.6744224 -0.7837425 -0.7688201 -0.5191407 -0.5011362 -0.4962971 -0.4826465 -0.3763442 -0.3499884 -0.1491021 -0.1137255 0.2463876 0.2501893 0.3164089 0.3357336 0.3730930 0.3853704 0.3864294 0.3966296 0.4025335 0.4202363 0.4234321 0.4531439 0.4700963 0.4874137 0.5029176 0.5168595 0.5372721 0.5416919 0.6182436 0.6285832 0.6463320 0.6670901 0.8644515 0.8684931 0.8756196 0.8822621 0.8883669 0.8925277 0.8995678 0.9011512 0.9044186 0.9088372 0.9141768 0.9174399 0.9218740 0.9263351 0.9312462 0.9338249 0.9956720 1.0105354 1.0506333 1.0568844 1.0896138 1.0998944 1.1040946 1.1281470 1.2100740 1.2195558 1.2607122 1.2706068 1.3158529 1.3433790 1.3632881 1.3809645 1.4109858 1.4659194 1.5320189 1.5548287 1.6418042 1.6514784 1.7258812 1.7743773 1.7818968 1.8145736 1.8219656 1.8557563 1.9056070 1.9304789 1.9693651 1.9739601 1.9818473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2191.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1092.867 Mflops Seclr4(Backtransform (CPU)) : 0.060 388.847 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.37037 0.08333 604 MATRIX SIZE 1024 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169889 -3.3157780 -3.3123374 -3.3111334 -3.3011812 -3.3009105 -1.6786667 -1.6744227 -0.7837430 -0.7688194 -0.5191964 -0.5010892 -0.4962953 -0.4826399 -0.3763319 -0.3499981 -0.1490521 -0.1137261 0.2452361 0.2502549 0.3177333 0.3352725 0.3722094 0.3853307 0.3875007 0.3966158 0.4025516 0.4195882 0.4246304 0.4530963 0.4699296 0.4874036 0.5030648 0.5168195 0.5372635 0.5418071 0.6183629 0.6282360 0.6456864 0.6671236 0.8626892 0.8706104 0.8767258 0.8819042 0.8884787 0.8923601 0.8995064 0.9014394 0.9042648 0.9090137 0.9131086 0.9181385 0.9214567 0.9262920 0.9302653 0.9357947 0.9969910 1.0099794 1.0474334 1.0562941 1.0892675 1.1001026 1.1056386 1.1284314 1.2075818 1.2182314 1.2622265 1.2646524 1.3109117 1.3485876 1.3606138 1.3877856 1.4121733 1.4657956 1.5274016 1.5633720 1.6478878 1.6536859 1.7270852 1.7738025 1.7813527 1.8117397 1.8226717 1.8541214 1.9013513 1.9290102 1.9657240 1.9733688 1.9842669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1084.002 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.795 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.37037 0.16667 605 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169890 -3.3157771 -3.3123376 -3.3111322 -3.3011792 -3.3009100 -1.6786661 -1.6744231 -0.7837444 -0.7688170 -0.5193462 -0.5009635 -0.4962885 -0.4826207 -0.3762980 -0.3500236 -0.1489138 -0.1137278 0.2424568 0.2502538 0.3205710 0.3349217 0.3699714 0.3852543 0.3900743 0.3957448 0.4033615 0.4188102 0.4268481 0.4529898 0.4694763 0.4873762 0.5035081 0.5167084 0.5372809 0.5421030 0.6186848 0.6272014 0.6441489 0.6670996 0.8612809 0.8728697 0.8798508 0.8815489 0.8893373 0.8926298 0.8993178 0.9021109 0.9045377 0.9097377 0.9117886 0.9190363 0.9217541 0.9264945 0.9297299 0.9401404 1.0006629 1.0084501 1.0392696 1.0544722 1.0885897 1.0997772 1.1100180 1.1293164 1.2015236 1.2141512 1.2488329 1.2663862 1.3086980 1.3518078 1.3556538 1.3985692 1.4165783 1.4715953 1.5171966 1.5844304 1.6565425 1.6663485 1.7306527 1.7725252 1.7803998 1.8049895 1.8234827 1.8496619 1.8914671 1.9244242 1.9605461 1.9720134 1.9829743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1054.508 Mflops Seclr4(Backtransform (CPU)) : 0.070 328.756 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.29630 0.37037 0.25000 606 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169896 -3.3157769 -3.3123378 -3.3111321 -3.3011798 -3.3009102 -1.6786654 -1.6744239 -0.7837467 -0.7688141 -0.5195468 -0.5008000 -0.4962754 -0.4825957 -0.3762516 -0.3500589 -0.1487245 -0.1137322 0.2391440 0.2501103 0.3220781 0.3371450 0.3672294 0.3850655 0.3927540 0.3936496 0.4054353 0.4184547 0.4289782 0.4528924 0.4688470 0.4873508 0.5041718 0.5165308 0.5372943 0.5424199 0.6191162 0.6255854 0.6424747 0.6668209 0.8613692 0.8740001 0.8796926 0.8846829 0.8897143 0.8925026 0.8993408 0.9026341 0.9046572 0.9088928 0.9125519 0.9188831 0.9230707 0.9263345 0.9291700 0.9458591 1.0044852 1.0070222 1.0288409 1.0517336 1.0867702 1.0990082 1.1162285 1.1306437 1.1933636 1.2076186 1.2323541 1.2714594 1.3107541 1.3500559 1.3507804 1.4031285 1.4208210 1.4883373 1.5094962 1.6083337 1.6645222 1.6871968 1.7357831 1.7712852 1.7790544 1.7967616 1.8229148 1.8436793 1.8791950 1.9171359 1.9520337 1.9633109 1.9795454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1082.822 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.538 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.37037 0.33333 607 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169894 -3.3157763 -3.3123375 -3.3111323 -3.3011795 -3.3009108 -1.6786647 -1.6744246 -0.7837492 -0.7688109 -0.5197426 -0.5006462 -0.4962576 -0.4825706 -0.3762050 -0.3500943 -0.1485335 -0.1137376 0.2361978 0.2499000 0.3215391 0.3419343 0.3647846 0.3843875 0.3913425 0.3946229 0.4080170 0.4185528 0.4304835 0.4529005 0.4682038 0.4873457 0.5049200 0.5163370 0.5373143 0.5426258 0.6195420 0.6237887 0.6411946 0.6663441 0.8627939 0.8744309 0.8790895 0.8877516 0.8901090 0.8918510 0.8997806 0.9028055 0.9050246 0.9078038 0.9142653 0.9195312 0.9247304 0.9267262 0.9290203 0.9521480 1.0005746 1.0121555 1.0196548 1.0485139 1.0830350 1.0991249 1.1234702 1.1320849 1.1826373 1.2006990 1.2217707 1.2761124 1.3137470 1.3456850 1.3474465 1.4048498 1.4218669 1.4898845 1.5285237 1.6216094 1.6790911 1.7081080 1.7412730 1.7711945 1.7779775 1.7912575 1.8192348 1.8385118 1.8680813 1.9084959 1.9364404 1.9424801 1.9823971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2205.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1088.119 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.787 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.37037 0.41667 608 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169889 -3.3157762 -3.3123377 -3.3111326 -3.3011804 -3.3009097 -1.6786641 -1.6744253 -0.7837504 -0.7688087 -0.5198836 -0.5005392 -0.4962408 -0.4825524 -0.3761715 -0.3501201 -0.1483927 -0.1137427 0.2342158 0.2497181 0.3206379 0.3464183 0.3632186 0.3830234 0.3900406 0.3954824 0.4100257 0.4189762 0.4311900 0.4530056 0.4677178 0.4873603 0.5055331 0.5161753 0.5373313 0.5426871 0.6198529 0.6223937 0.6404543 0.6658876 0.8646474 0.8737325 0.8791288 0.8892148 0.8904779 0.8910851 0.9003233 0.9028779 0.9055734 0.9067571 0.9149522 0.9208603 0.9255950 0.9276512 0.9292264 0.9572753 0.9952039 1.0142393 1.0167928 1.0453791 1.0792743 1.0998504 1.1307375 1.1332546 1.1709132 1.1964438 1.2167159 1.2793130 1.3160915 1.3423174 1.3448613 1.4058564 1.4216624 1.4844832 1.5589504 1.6161744 1.6979332 1.7242021 1.7484917 1.7702854 1.7781363 1.7898253 1.8121376 1.8359660 1.8594550 1.9009256 1.9150480 1.9283799 1.9844453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1294.780 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.795 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.29630 0.37037 0.50000 609 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169900 -3.3157767 -3.3123382 -3.3111325 -3.3011794 -3.3009103 -1.6786639 -1.6744255 -0.7837509 -0.7688083 -0.5199347 -0.5005017 -0.4962341 -0.4825456 -0.3761597 -0.3501298 -0.1483413 -0.1137450 0.2335200 0.2496463 0.3202669 0.3482277 0.3627255 0.3822064 0.3897060 0.3957158 0.4107405 0.4192465 0.4313439 0.4530660 0.4675338 0.4873671 0.5057698 0.5161099 0.5373451 0.5426883 0.6199654 0.6218686 0.6402113 0.6657015 0.8655473 0.8731210 0.8792724 0.8895159 0.8905948 0.8908333 0.9004045 0.9027176 0.9060267 0.9060398 0.9148382 0.9214595 0.9255522 0.9280586 0.9297877 0.9592239 0.9927463 1.0125484 1.0185810 1.0439433 1.0777333 1.1002356 1.1335395 1.1346745 1.1650924 1.1951227 1.2151987 1.2804372 1.3169674 1.3410430 1.3439081 1.4062228 1.4214658 1.4824041 1.5783215 1.6048768 1.7059600 1.7304018 1.7562417 1.7680329 1.7808739 1.7847697 1.8095613 1.8353491 1.8558288 1.8978614 1.9059738 1.9227106 1.9847405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2121.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1042.114 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.538 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.29630 0.40741 0.00000 610 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169257 -3.3160490 -3.3120746 -3.3112022 -3.3011424 -3.3009457 -1.6777284 -1.6746505 -0.7839470 -0.7733546 -0.5168413 -0.5027872 -0.4961331 -0.4850987 -0.3710409 -0.3521050 -0.1419845 -0.1160125 0.2422097 0.2445043 0.3191130 0.3335585 0.3772208 0.3901166 0.3903371 0.3984395 0.4027704 0.4199165 0.4304644 0.4556516 0.4678672 0.4813512 0.5041423 0.5165538 0.5361566 0.5364512 0.6133147 0.6228771 0.6458972 0.6618123 0.8650889 0.8675030 0.8774930 0.8818914 0.8903344 0.8934763 0.8992722 0.9001037 0.9053882 0.9084186 0.9160833 0.9192489 0.9226012 0.9259977 0.9291337 0.9355296 0.9959204 1.0022467 1.0454428 1.0594979 1.0928725 1.1013628 1.1126133 1.1337596 1.2040779 1.2196910 1.2670965 1.2676498 1.3274453 1.3497133 1.3722574 1.3896876 1.4299719 1.4791809 1.5420902 1.5635515 1.6256523 1.6458408 1.7168309 1.7547885 1.7792938 1.7909311 1.8055540 1.8575809 1.9069852 1.9213316 1.9690049 1.9796880 1.9988842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1929.469 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1096.856 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.815 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.29630 0.40741 0.08333 611 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169264 -3.3160490 -3.3120756 -3.3112025 -3.3011419 -3.3009470 -1.6777282 -1.6746507 -0.7839479 -0.7733544 -0.5168888 -0.5027726 -0.4961140 -0.4850874 -0.3710313 -0.3521107 -0.1419350 -0.1159995 0.2410791 0.2444410 0.3203272 0.3334216 0.3763753 0.3894088 0.3923186 0.3976847 0.4030520 0.4202994 0.4308336 0.4555632 0.4677758 0.4812278 0.5043245 0.5165746 0.5362572 0.5364556 0.6132972 0.6222514 0.6454941 0.6617289 0.8638063 0.8693565 0.8783077 0.8817549 0.8902959 0.8934711 0.8987362 0.9003186 0.9051857 0.9085471 0.9151777 0.9194517 0.9226010 0.9258391 0.9288977 0.9365184 0.9969579 1.0019300 1.0441386 1.0569233 1.0926776 1.1016963 1.1134349 1.1341257 1.2015509 1.2173123 1.2665075 1.2691515 1.3185584 1.3538873 1.3704726 1.3942617 1.4319817 1.4800691 1.5381110 1.5710468 1.6325971 1.6481400 1.7183958 1.7546101 1.7786650 1.7900945 1.8046982 1.8562766 1.9015623 1.9195598 1.9657175 1.9801256 1.9982335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1226.634 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.795 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.40741 0.16667 612 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169268 -3.3160487 -3.3120746 -3.3112020 -3.3011417 -3.3009466 -1.6777278 -1.6746510 -0.7839487 -0.7733525 -0.5170155 -0.5027336 -0.4960599 -0.4850569 -0.3710036 -0.3521255 -0.1417981 -0.1159638 0.2384077 0.2440006 0.3229878 0.3337685 0.3742333 0.3891515 0.3950359 0.3964410 0.4039401 0.4211577 0.4317170 0.4554018 0.4675215 0.4809068 0.5048593 0.5166308 0.5364535 0.5365718 0.6132546 0.6204893 0.6445405 0.6614476 0.8631623 0.8716026 0.8809433 0.8815235 0.8903891 0.8938861 0.8985593 0.9015888 0.9052940 0.9092341 0.9141915 0.9196894 0.9234317 0.9260742 0.9287811 0.9398916 0.9994645 1.0015712 1.0394626 1.0511010 1.0924306 1.1013828 1.1164432 1.1354403 1.1953568 1.2109436 1.2620052 1.2734926 1.3085321 1.3547420 1.3668465 1.4018374 1.4372799 1.4855205 1.5313093 1.5903617 1.6475676 1.6565492 1.7229173 1.7542592 1.7763999 1.7883774 1.8028294 1.8523824 1.8888010 1.9149319 1.9584096 1.9742381 1.9969219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1349.632 Mflops Seclr4(Backtransform (CPU)) : 0.070 326.819 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.6, HORB = 0.0, DIAG = 1.6 K= 0.29630 0.40741 0.25000 613 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169268 -3.3160481 -3.3120746 -3.3112016 -3.3011416 -3.3009466 -1.6777273 -1.6746515 -0.7839501 -0.7733502 -0.5171858 -0.5026856 -0.4959839 -0.4850157 -0.3709659 -0.3521457 -0.1416101 -0.1159161 0.2352105 0.2432266 0.3246522 0.3364074 0.3716026 0.3880983 0.3937960 0.4000021 0.4052142 0.4221981 0.4324423 0.4554129 0.4671459 0.4804609 0.5056660 0.5166558 0.5364974 0.5369332 0.6131715 0.6179434 0.6434767 0.6609488 0.8639137 0.8730536 0.8809170 0.8841724 0.8905256 0.8938004 0.8990923 0.9025829 0.9057128 0.9098212 0.9138216 0.9196572 0.9245290 0.9262253 0.9289675 0.9450470 0.9990621 1.0046027 1.0304154 1.0451517 1.0917554 1.0998153 1.1217650 1.1376910 1.1878212 1.2017632 1.2533149 1.2785220 1.3055705 1.3512450 1.3629448 1.4057693 1.4416026 1.4941283 1.5328367 1.6141550 1.6594500 1.6755657 1.7289146 1.7536860 1.7729410 1.7870257 1.8005227 1.8457265 1.8736925 1.9083488 1.9453440 1.9622219 1.9936229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2289.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1010.099 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.287 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.29630 0.40741 0.33333 614 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169261 -3.3160477 -3.3120739 -3.3112015 -3.3011415 -3.3009462 -1.6777268 -1.6746521 -0.7839519 -0.7733480 -0.5173524 -0.5026437 -0.4959055 -0.4849745 -0.3709281 -0.3521658 -0.1414208 -0.1158692 0.2323346 0.2423861 0.3247388 0.3409711 0.3692505 0.3854113 0.3937841 0.4027619 0.4071773 0.4235455 0.4322375 0.4557970 0.4667226 0.4800080 0.5065744 0.5166311 0.5365330 0.5372536 0.6130626 0.6152799 0.6426287 0.6603567 0.8656556 0.8737390 0.8804121 0.8865632 0.8906508 0.8929288 0.9004252 0.9029387 0.9062903 0.9094067 0.9146432 0.9203233 0.9250058 0.9269229 0.9306740 0.9514620 0.9968544 1.0087318 1.0198411 1.0393981 1.0895692 1.0992067 1.1285824 1.1403658 1.1798377 1.1921385 1.2449279 1.2828139 1.3063155 1.3468773 1.3596074 1.4069161 1.4430951 1.4955308 1.5513579 1.6312656 1.6740287 1.6973737 1.7317893 1.7538367 1.7725858 1.7865551 1.7987066 1.8366901 1.8591570 1.9010588 1.9287912 1.9453542 1.9897649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3804.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2233.139 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 1488.759 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.538 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.29630 0.40741 0.41667 615 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169259 -3.3160477 -3.3120738 -3.3112014 -3.3011413 -3.3009465 -1.6777264 -1.6746525 -0.7839531 -0.7733465 -0.5174724 -0.5026162 -0.4958464 -0.4849444 -0.3709008 -0.3521808 -0.1412814 -0.1158358 0.2303817 0.2417485 0.3244418 0.3450121 0.3677338 0.3826276 0.3943863 0.4036230 0.4094167 0.4254624 0.4308318 0.4563774 0.4663544 0.4796690 0.5073239 0.5165666 0.5365669 0.5374421 0.6129456 0.6132906 0.6421071 0.6598778 0.8675039 0.8736359 0.8802172 0.8878762 0.8908172 0.8918323 0.9012010 0.9030275 0.9069888 0.9088254 0.9152677 0.9214088 0.9249568 0.9270322 0.9338312 0.9573166 0.9940709 1.0095592 1.0140362 1.0341943 1.0870446 1.0998226 1.1356374 1.1426850 1.1712101 1.1856759 1.2396046 1.2856149 1.3075008 1.3436390 1.3574209 1.4070089 1.4432495 1.4936894 1.5752610 1.6334063 1.6924385 1.7150577 1.7290155 1.7567576 1.7754598 1.7879253 1.7981014 1.8268661 1.8468264 1.8948761 1.9156249 1.9271035 1.9879564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2205.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1096.755 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.787 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.40741 0.50000 616 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169264 -3.3160473 -3.3120739 -3.3112022 -3.3011421 -3.3009465 -1.6777262 -1.6746527 -0.7839536 -0.7733461 -0.5175159 -0.5026069 -0.4958249 -0.4849336 -0.3708908 -0.3521865 -0.1412305 -0.1158238 0.2296935 0.2415111 0.3243064 0.3466184 0.3672446 0.3814325 0.3946863 0.4037468 0.4103225 0.4271688 0.4292664 0.4566635 0.4661995 0.4795440 0.5076245 0.5165299 0.5365744 0.5374957 0.6125120 0.6129297 0.6419343 0.6596873 0.8684773 0.8731661 0.8800711 0.8882243 0.8909082 0.8914103 0.9013831 0.9028827 0.9071585 0.9084682 0.9153250 0.9218692 0.9248527 0.9270596 0.9354520 0.9597775 0.9926394 1.0071321 1.0145873 1.0319353 1.0860484 1.1002068 1.1392275 1.1437769 1.1664091 1.1836478 1.2378283 1.2865832 1.3079543 1.3424664 1.3566737 1.4069327 1.4431908 1.4928300 1.5878579 1.6297670 1.7012315 1.7212513 1.7279988 1.7592618 1.7758134 1.7895265 1.7987786 1.8217067 1.8410456 1.8923399 1.9113519 1.9183560 1.9875028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1031.247 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.239 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.29630 0.44444 0.00000 617 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3168237 -3.3162930 -3.3118379 -3.3113095 -3.3011034 -3.3009846 -1.6768737 -1.6750083 -0.7834692 -0.7771450 -0.5141082 -0.5052597 -0.4947756 -0.4876957 -0.3662820 -0.3548768 -0.1352155 -0.1193352 0.2392890 0.2404607 0.3220520 0.3309491 0.3817642 0.3928558 0.3933037 0.3961186 0.4060997 0.4183257 0.4387856 0.4565873 0.4659872 0.4758107 0.5062287 0.5153835 0.5325495 0.5349973 0.6107221 0.6170832 0.6476576 0.6573585 0.8655158 0.8668161 0.8787171 0.8812049 0.8922836 0.8943141 0.8983462 0.8985114 0.9058892 0.9076953 0.9180071 0.9202910 0.9245942 0.9257764 0.9275736 0.9353410 0.9932696 0.9956125 1.0461171 1.0590490 1.0952728 1.1012111 1.1206012 1.1354194 1.2029687 1.2167017 1.2662944 1.2680167 1.3393967 1.3538922 1.3789505 1.3929970 1.4523666 1.4850674 1.5612646 1.5714804 1.6175360 1.6329985 1.7111707 1.7277444 1.7480702 1.7697538 1.8258853 1.8548825 1.9084139 1.9135249 1.9727087 1.9826946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1139.443 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.005 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.44444 0.08333 618 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168233 -3.3162930 -3.3118369 -3.3113091 -3.3011025 -3.3009845 -1.6768736 -1.6750083 -0.7834689 -0.7771443 -0.5141461 -0.5052648 -0.4947500 -0.4876794 -0.3662740 -0.3548787 -0.1351674 -0.1193091 0.2382789 0.2401980 0.3231072 0.3311648 0.3809320 0.3924285 0.3947271 0.3952605 0.4066793 0.4190083 0.4389397 0.4565072 0.4659164 0.4755901 0.5064576 0.5155326 0.5325987 0.5350018 0.6105213 0.6164111 0.6473812 0.6572093 0.8649825 0.8682242 0.8794860 0.8813908 0.8922228 0.8945347 0.8979499 0.8995619 0.9059297 0.9078692 0.9174985 0.9205312 0.9247299 0.9258585 0.9277844 0.9363644 0.9937916 0.9960511 1.0448101 1.0564481 1.0952519 1.1015938 1.1210362 1.1357724 1.2001991 1.2139443 1.2676006 1.2703449 1.3301239 1.3550461 1.3790829 1.3955474 1.4548507 1.4864726 1.5596604 1.5778445 1.6235959 1.6358556 1.7130232 1.7277142 1.7482114 1.7689764 1.8250725 1.8541889 1.9035987 1.9115260 1.9681812 1.9797864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1092.471 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.44444 0.16667 619 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168238 -3.3162924 -3.3118376 -3.3113087 -3.3011028 -3.3009846 -1.6768733 -1.6750086 -0.7834696 -0.7771434 -0.5142490 -0.5052792 -0.4946821 -0.4876372 -0.3662546 -0.3548838 -0.1350353 -0.1192384 0.2358778 0.2392364 0.3255385 0.3321973 0.3787607 0.3909276 0.3944329 0.3977769 0.4080080 0.4205593 0.4392468 0.4564089 0.4656862 0.4749640 0.5071181 0.5159133 0.5327308 0.5349967 0.6099524 0.6144952 0.6466815 0.6567760 0.8651096 0.8701265 0.8812422 0.8816275 0.8916808 0.8946323 0.8982674 0.9008321 0.9060383 0.9084180 0.9165981 0.9202760 0.9248832 0.9259602 0.9286168 0.9388981 0.9945513 0.9977619 1.0404820 1.0496121 1.0952675 1.1015672 1.1229766 1.1372276 1.1933500 1.2067201 1.2703739 1.2752957 1.3156732 1.3516276 1.3778766 1.3999562 1.4605703 1.4914097 1.5589180 1.5948483 1.6369283 1.6450952 1.7182760 1.7277254 1.7485793 1.7665388 1.8232872 1.8515996 1.8909292 1.9057490 1.9571249 1.9690758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2205.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 1535.457 Mflops Seclr4(Backtransform (CPU)) : 0.070 321.874 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.29630 0.44444 0.25000 620 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168238 -3.3162917 -3.3118371 -3.3113087 -3.3011022 -3.3009844 -1.6768730 -1.6750089 -0.7834703 -0.7771418 -0.5143872 -0.5053004 -0.4945894 -0.4875796 -0.3662272 -0.3548906 -0.1348538 -0.1191416 0.2329464 0.2378138 0.3275379 0.3349697 0.3760198 0.3874522 0.3955726 0.4016189 0.4093577 0.4222634 0.4392851 0.4566877 0.4652843 0.4740683 0.5081026 0.5163930 0.5329336 0.5349868 0.6091359 0.6117775 0.6458535 0.6561562 0.8663509 0.8717733 0.8816374 0.8834720 0.8913736 0.8939914 0.8997228 0.9022981 0.9066185 0.9093428 0.9161600 0.9202378 0.9247571 0.9260402 0.9309517 0.9434318 0.9947513 1.0007161 1.0322825 1.0410895 1.0952979 1.1002116 1.1273138 1.1403888 1.1850287 1.1969390 1.2712884 1.2804698 1.3052346 1.3451924 1.3756177 1.4017096 1.4653366 1.4989622 1.5650011 1.6175201 1.6501198 1.6621880 1.7231317 1.7304792 1.7496676 1.7627900 1.8211831 1.8469553 1.8746423 1.8976111 1.9404389 1.9554519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2253.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1016.111 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.787 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.29630 0.44444 0.33333 621 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168237 -3.3162912 -3.3118365 -3.3113089 -3.3011026 -3.3009844 -1.6768727 -1.6750093 -0.7834711 -0.7771405 -0.5145226 -0.5053235 -0.4944968 -0.4875224 -0.3662003 -0.3548977 -0.1346715 -0.1190458 0.2302622 0.2363732 0.3285184 0.3389148 0.3734974 0.3837416 0.3973099 0.4053660 0.4102790 0.4238730 0.4386118 0.4576787 0.4646530 0.4731076 0.5091973 0.5167998 0.5331441 0.5349702 0.6082481 0.6089620 0.6451399 0.6555082 0.8680772 0.8727960 0.8814117 0.8851651 0.8910764 0.8928643 0.9011258 0.9028501 0.9074270 0.9098404 0.9162616 0.9208787 0.9245424 0.9256783 0.9349607 0.9496346 0.9943358 1.0035232 1.0216081 1.0325027 1.0944897 1.0992810 1.1336524 1.1449977 1.1767255 1.1861082 1.2685195 1.2847659 1.3009518 1.3388304 1.3735675 1.4011468 1.4677388 1.5046095 1.5790194 1.6377650 1.6654706 1.6816110 1.7210825 1.7377429 1.7538837 1.7591113 1.8197912 1.8394737 1.8576936 1.8890513 1.9227323 1.9406960 1.9982626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2355.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1071.249 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.787 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.44444 0.41667 622 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168239 -3.3162908 -3.3118369 -3.3113087 -3.3011019 -3.3009847 -1.6768725 -1.6750095 -0.7834723 -0.7771395 -0.5146203 -0.5053414 -0.4944293 -0.4874806 -0.3661805 -0.3549029 -0.1345374 -0.1189759 0.2284172 0.2353220 0.3290109 0.3422176 0.3717965 0.3808245 0.3988717 0.4078674 0.4108365 0.4253169 0.4374018 0.4591689 0.4637628 0.4723552 0.5100994 0.5170382 0.5333033 0.5349629 0.6067776 0.6076194 0.6446745 0.6550270 0.8697230 0.8731807 0.8812279 0.8861920 0.8910096 0.8919692 0.9018956 0.9030689 0.9079857 0.9099132 0.9165957 0.9218412 0.9243168 0.9252317 0.9397724 0.9559642 0.9934882 1.0039360 1.0137415 1.0250837 1.0930829 1.0996599 1.1406599 1.1500093 1.1692458 1.1764294 1.2649245 1.2877077 1.2999682 1.3344170 1.3723245 1.4000173 1.4687775 1.5071487 1.5941902 1.6493868 1.6817452 1.6977102 1.7169606 1.7394775 1.7589001 1.7623761 1.8198925 1.8301339 1.8426452 1.8829779 1.9118490 1.9244988 1.9918100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3838.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2303.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1088.119 Mflops Seclr4(Backtransform (CPU)) : 0.070 325.531 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.44444 0.50000 623 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3168231 -3.3162914 -3.3118366 -3.3113085 -3.3011031 -3.3009840 -1.6768724 -1.6750096 -0.7834726 -0.7771392 -0.5146563 -0.5053480 -0.4944043 -0.4874660 -0.3661732 -0.3549047 -0.1344878 -0.1189508 0.2277650 0.2349391 0.3291769 0.3435037 0.3712154 0.3796771 0.3995238 0.4085793 0.4111386 0.4260088 0.4367168 0.4600973 0.4631266 0.4720661 0.5104542 0.5171067 0.5333631 0.5349571 0.6059893 0.6073585 0.6445204 0.6548448 0.8704470 0.8731654 0.8812977 0.8863970 0.8909237 0.8914195 0.9022356 0.9031440 0.9082425 0.9099100 0.9167466 0.9222755 0.9241598 0.9249804 0.9421517 0.9587937 0.9930976 1.0020469 1.0123414 1.0218118 1.0924827 1.0999825 1.1445764 1.1528018 1.1652153 1.1720044 1.2634388 1.2887843 1.2997995 1.3328479 1.3719295 1.3994952 1.4690419 1.5078220 1.6008150 1.6531984 1.6899460 1.6996065 1.7208082 1.7353664 1.7621898 1.7660205 1.8205557 1.8262736 1.8342583 1.8810697 1.9121628 1.9130212 1.9900256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1067.453 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.48148 0.00000 624 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166828 -3.3165053 -3.3116289 -3.3114523 -3.3010638 -3.3010241 -1.6761256 -1.6755007 -0.7822090 -0.7801068 -0.5111402 -0.5081272 -0.4927277 -0.4902963 -0.3620085 -0.3581999 -0.1290506 -0.1237058 0.2378988 0.2382519 0.3250723 0.3280733 0.3866372 0.3915511 0.3943849 0.3946107 0.4109661 0.4152776 0.4467739 0.4532971 0.4672690 0.4709881 0.5091888 0.5126228 0.5318937 0.5332023 0.6105680 0.6127796 0.6503371 0.6535757 0.8659426 0.8663281 0.8795777 0.8804269 0.8942996 0.8949718 0.8974053 0.8974468 0.9063908 0.9069986 0.9194235 0.9205199 0.9256419 0.9260607 0.9292763 0.9331739 0.9909491 0.9916304 1.0505226 1.0556042 1.0976392 1.0997934 1.1276342 1.1329763 1.2063312 1.2117141 1.2661696 1.2670173 1.3488050 1.3538849 1.3855797 1.3911205 1.4708824 1.4817768 1.5822783 1.5822934 1.6126574 1.6157783 1.7049120 1.7077393 1.7402606 1.7512457 1.8404271 1.8494757 1.9093795 1.9101192 1.9772763 1.9810656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1275.340 Mflops Seclr4(Backtransform (CPU)) : 0.050 452.406 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.29630 0.48148 0.08333 625 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166822 -3.3165046 -3.3116286 -3.3114519 -3.3010628 -3.3010233 -1.6761255 -1.6755007 -0.7822090 -0.7801065 -0.5111688 -0.5081454 -0.4927036 -0.4902758 -0.3620039 -0.3581983 -0.1290062 -0.1236689 0.2371054 0.2377286 0.3259068 0.3286238 0.3857876 0.3906528 0.3945615 0.3952833 0.4117143 0.4160584 0.4468521 0.4533185 0.4670787 0.4707317 0.5094543 0.5128697 0.5318828 0.5331884 0.6101569 0.6121874 0.6501147 0.6533862 0.8660472 0.8671394 0.8802183 0.8808247 0.8937959 0.8949054 0.8976059 0.8984407 0.9065235 0.9071969 0.9192978 0.9203178 0.9255214 0.9258361 0.9300606 0.9339622 0.9914112 0.9922515 1.0488010 1.0534078 1.0977440 1.1000751 1.1278734 1.1332093 1.2034421 1.2088158 1.2683463 1.2693885 1.3420559 1.3510205 1.3865288 1.3924363 1.4737619 1.4842879 1.5836437 1.5869549 1.6161711 1.6191417 1.7067296 1.7086351 1.7402365 1.7508495 1.8398644 1.8489732 1.9055734 1.9074560 1.9717246 1.9759677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1094.583 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.005 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.48148 0.16667 626 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166821 -3.3165045 -3.3116286 -3.3114515 -3.3010632 -3.3010235 -1.6761255 -1.6755008 -0.7822092 -0.7801061 -0.5112461 -0.5081944 -0.4926395 -0.4902217 -0.3619921 -0.3581947 -0.1288860 -0.1235692 0.2351091 0.2362284 0.3280070 0.3302551 0.3834413 0.3879256 0.3958513 0.3972060 0.4134207 0.4178228 0.4470377 0.4534472 0.4665360 0.4700077 0.5101958 0.5135497 0.5318574 0.5331465 0.6090077 0.6105325 0.6495302 0.6528697 0.8669311 0.8685967 0.8813828 0.8815056 0.8929745 0.8940626 0.8989923 0.8999823 0.9069044 0.9076725 0.9188913 0.9201013 0.9249436 0.9252697 0.9320860 0.9362338 0.9924677 0.9939447 1.0436244 1.0471588 1.0978780 1.1002160 1.1292553 1.1345208 1.1962570 1.2014724 1.2734529 1.2747718 1.3291358 1.3425969 1.3868434 1.3942530 1.4804022 1.4906915 1.5891252 1.6003467 1.6248222 1.6286367 1.7113041 1.7122122 1.7400257 1.7494963 1.8384083 1.8474193 1.8950347 1.8994965 1.9579511 1.9622884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2303.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1439.491 Mflops Seclr4(Backtransform (CPU)) : 0.060 375.519 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.29630 0.48148 0.25000 627 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166825 -3.3165043 -3.3116282 -3.3114510 -3.3010624 -3.3010234 -1.6761254 -1.6755009 -0.7822088 -0.7801051 -0.5113498 -0.5082611 -0.4925525 -0.4901483 -0.3619761 -0.3581898 -0.1287207 -0.1234324 0.2325748 0.2342052 0.3303822 0.3329198 0.3803583 0.3843572 0.3980396 0.4001317 0.4151565 0.4196370 0.4471890 0.4538808 0.4657417 0.4689850 0.5112796 0.5144965 0.5318117 0.5330784 0.6073660 0.6081879 0.6487887 0.6521831 0.8683675 0.8702135 0.8821254 0.8827215 0.8923278 0.8933071 0.9007644 0.9016856 0.9076003 0.9085197 0.9186400 0.9202661 0.9247066 0.9249544 0.9355089 0.9401403 0.9937332 0.9961517 1.0350394 1.0380622 1.0978396 1.0995996 1.1329851 1.1380002 1.1871870 1.1918993 1.2791776 1.2805570 1.3161340 1.3324387 1.3857960 1.3942754 1.4867649 1.4984966 1.5994435 1.6203811 1.6365711 1.6422377 1.7161147 1.7209049 1.7394772 1.7468740 1.8367191 1.8448251 1.8799401 1.8877658 1.9399769 1.9458965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1109.812 Mflops Seclr4(Backtransform (CPU)) : 0.070 324.423 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.48148 0.33333 628 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166826 -3.3165040 -3.3116286 -3.3114515 -3.3010632 -3.3010236 -1.6761254 -1.6755010 -0.7822093 -0.7801048 -0.5114529 -0.5083281 -0.4924670 -0.4900759 -0.3619604 -0.3581854 -0.1285551 -0.1232956 0.2301965 0.2322446 0.3323973 0.3359724 0.3774211 0.3809041 0.4005698 0.4032645 0.4163075 0.4209514 0.4471467 0.4547617 0.4647895 0.4679223 0.5124554 0.5154505 0.5317632 0.5329757 0.6056182 0.6057558 0.6481120 0.6515160 0.8700093 0.8714878 0.8824043 0.8836487 0.8916051 0.8921911 0.9019453 0.9024621 0.9084227 0.9091730 0.9187119 0.9205843 0.9242048 0.9243823 0.9405046 0.9458842 0.9946198 0.9980352 1.0243567 1.0278324 1.0975053 1.0989390 1.1389572 1.1436992 1.1775392 1.1813864 1.2837988 1.2854280 1.3055368 1.3233261 1.3844117 1.3931078 1.4910637 1.5048503 1.6115165 1.6412041 1.6493020 1.6601655 1.7206815 1.7296972 1.7404134 1.7439543 1.8351770 1.8404111 1.8631403 1.8752143 1.9228783 1.9303875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2153.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1073.769 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.303 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.48148 0.41667 629 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3166823 -3.3165038 -3.3116289 -3.3114520 -3.3010627 -3.3010237 -1.6761253 -1.6755011 -0.7822098 -0.7801043 -0.5115274 -0.5083769 -0.4924048 -0.4900230 -0.3619490 -0.3581819 -0.1284333 -0.1231955 0.2285374 0.2308496 0.3338109 0.3383575 0.3753364 0.3783496 0.4026876 0.4056947 0.4167626 0.4216380 0.4469774 0.4558426 0.4638374 0.4671504 0.5133950 0.5161548 0.5317233 0.5328882 0.6038527 0.6043384 0.6476529 0.6510426 0.8711907 0.8723966 0.8825222 0.8842694 0.8911041 0.8915271 0.9025103 0.9028958 0.9087260 0.9096098 0.9191548 0.9213896 0.9234661 0.9237165 0.9462502 0.9521902 0.9947672 0.9984699 1.0153589 1.0189607 1.0969847 1.0989698 1.1462727 1.1511229 1.1681256 1.1710817 1.2863050 1.2896046 1.2982071 1.3170005 1.3834427 1.3919242 1.4934418 1.5085634 1.6202708 1.6522286 1.6652711 1.6816494 1.7187794 1.7273528 1.7468087 1.7481942 1.8327945 1.8338062 1.8497700 1.8671182 1.9116001 1.9171308 1.9990197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2068.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1090.416 Mflops Seclr4(Backtransform (CPU)) : 0.070 329.403 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.48148 0.50000 630 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3166818 -3.3165041 -3.3116285 -3.3114523 -3.3010639 -3.3010230 -1.6761252 -1.6755012 -0.7822099 -0.7801046 -0.5115543 -0.5083943 -0.4923819 -0.4900040 -0.3619447 -0.3581806 -0.1283886 -0.1231591 0.2279456 0.2303477 0.3343303 0.3392636 0.3745848 0.3773888 0.4035438 0.4066175 0.4168331 0.4218307 0.4468825 0.4563820 0.4633744 0.4668783 0.5137590 0.5164094 0.5317107 0.5328490 0.6031545 0.6038428 0.6474952 0.6508681 0.8717711 0.8726135 0.8825691 0.8843142 0.8910565 0.8912491 0.9026980 0.9030223 0.9090172 0.9099020 0.9191302 0.9221721 0.9227695 0.9236455 0.9490898 0.9552112 0.9946374 0.9976800 1.0123269 1.0151916 1.0967803 1.0990818 1.1512995 1.1594484 1.1596196 1.1646027 1.2869491 1.2934869 1.2935190 1.3147117 1.3831117 1.3914519 1.4941756 1.5097518 1.6232652 1.6549428 1.6748948 1.6934346 1.7181745 1.7183949 1.7510803 1.7525575 1.8285110 1.8316630 1.8452708 1.8651722 1.9094084 1.9097070 1.9939402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1773.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1020.942 Mflops Seclr4(Backtransform (CPU)) : 0.070 335.070 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.33333 0.33333 0.00000 631 MATRIX SIZE 1021 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3170669 -3.3157857 -3.3123296 -3.3110554 -3.3011882 -3.3009046 -1.6787253 -1.6742376 -0.7843904 -0.7686250 -0.5204178 -0.5009823 -0.4970368 -0.4823404 -0.3760377 -0.3483668 -0.1498454 -0.1124334 0.2455369 0.2503171 0.3141860 0.3363681 0.3717951 0.3854310 0.3880714 0.4003202 0.4026121 0.4203427 0.4203748 0.4535415 0.4709177 0.4925603 0.4978272 0.5176734 0.5380267 0.5421322 0.6155675 0.6317472 0.6388839 0.6655847 0.8660487 0.8686111 0.8740563 0.8824901 0.8884488 0.8920753 0.9002561 0.9023552 0.9041120 0.9090678 0.9134915 0.9172842 0.9215131 0.9287571 0.9310691 0.9317444 0.9972641 1.0164890 1.0513214 1.0564335 1.0940754 1.0948972 1.1039077 1.1298731 1.2203420 1.2258592 1.2435619 1.2684838 1.3142813 1.3609029 1.3625902 1.3845439 1.4039553 1.4545804 1.5276131 1.5557820 1.6572173 1.6586440 1.7272690 1.7677588 1.7723421 1.8164950 1.8467373 1.8644067 1.8944309 1.9232196 1.9630735 1.9740510 1.9789055 1.9813440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2068.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1065.634 Mflops Seclr4(Backtransform (CPU)) : 0.060 388.621 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.33333 0.08333 632 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170668 -3.3157862 -3.3123295 -3.3110557 -3.3011878 -3.3009023 -1.6787249 -1.6742380 -0.7843905 -0.7686242 -0.5204756 -0.5009191 -0.4970491 -0.4823363 -0.3760205 -0.3483747 -0.1497982 -0.1124362 0.2444628 0.2503921 0.3154683 0.3357125 0.3709874 0.3864422 0.3878570 0.3995423 0.4037031 0.4184343 0.4229239 0.4534728 0.4706566 0.4926625 0.4979106 0.5176030 0.5380364 0.5422581 0.6157536 0.6317396 0.6379169 0.6656286 0.8632379 0.8727789 0.8742326 0.8822006 0.8886241 0.8923218 0.9002623 0.9025947 0.9043677 0.9094564 0.9122280 0.9185926 0.9210969 0.9287329 0.9296030 0.9347442 0.9985451 1.0161974 1.0443996 1.0590406 1.0930745 1.0951438 1.1061076 1.1300660 1.2184559 1.2242512 1.2458255 1.2606756 1.3147411 1.3583735 1.3620513 1.3936156 1.4048131 1.4540927 1.5228442 1.5647368 1.6601532 1.6635480 1.7285379 1.7672706 1.7718909 1.8146423 1.8468360 1.8600030 1.8944401 1.9229299 1.9627203 1.9644388 1.9819137 1.9856934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1185.053 Mflops Seclr4(Backtransform (CPU)) : 0.060 387.096 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.33333 0.16667 633 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170667 -3.3157859 -3.3123289 -3.3110569 -3.3011872 -3.3009019 -1.6787243 -1.6742384 -0.7843913 -0.7686217 -0.5206310 -0.5007506 -0.4970827 -0.4823239 -0.3759742 -0.3483951 -0.1496700 -0.1124447 0.2417374 0.2505972 0.3180650 0.3349728 0.3689294 0.3874581 0.3888893 0.3974075 0.4063561 0.4171483 0.4259698 0.4532631 0.4699418 0.4929077 0.4981815 0.5174123 0.5380234 0.5425535 0.6162755 0.6317020 0.6354121 0.6656271 0.8613087 0.8749294 0.8779618 0.8814955 0.8898899 0.8921025 0.9004563 0.9031873 0.9041327 0.9101056 0.9106716 0.9202051 0.9204140 0.9285579 0.9286262 0.9393510 1.0021203 1.0155226 1.0326624 1.0589987 1.0911356 1.0958303 1.1109107 1.1306025 1.2144113 1.2202295 1.2424100 1.2509691 1.3173724 1.3542670 1.3607105 1.4040331 1.4070371 1.4628603 1.5111924 1.5867973 1.6640499 1.6796540 1.7322277 1.7655559 1.7708462 1.8091856 1.8470695 1.8499340 1.8909645 1.9211717 1.9567097 1.9616217 1.9826372 1.9868658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2074.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1029.771 Mflops Seclr4(Backtransform (CPU)) : 0.070 333.759 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.33333 0.25000 634 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170665 -3.3157858 -3.3123307 -3.3110570 -3.3011880 -3.3009015 -1.6787236 -1.6742393 -0.7843941 -0.7686177 -0.5208395 -0.5005250 -0.4971284 -0.4823084 -0.3759114 -0.3484227 -0.1494941 -0.1124585 0.2384100 0.2508792 0.3189904 0.3369406 0.3663829 0.3871396 0.3915336 0.3944372 0.4095080 0.4163526 0.4292309 0.4529009 0.4689468 0.4932221 0.4986244 0.5171450 0.5380183 0.5428470 0.6169863 0.6316411 0.6322213 0.6653934 0.8611606 0.8759660 0.8782667 0.8844592 0.8906612 0.8916335 0.9002505 0.9037611 0.9039784 0.9080651 0.9129567 0.9194169 0.9220450 0.9277742 0.9279860 0.9451542 1.0068418 1.0146584 1.0194700 1.0562205 1.0875475 1.0966785 1.1174205 1.1313557 1.2101306 1.2132585 1.2240469 1.2567509 1.3214084 1.3495411 1.3591513 1.4028670 1.4099400 1.4895220 1.4973871 1.6118039 1.6703109 1.7001472 1.7377205 1.7635453 1.7698463 1.8017173 1.8388236 1.8473142 1.8837152 1.9161277 1.9534735 1.9560831 1.9736324 1.9880229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2128.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 985.493 Mflops Seclr4(Backtransform (CPU)) : 0.070 335.070 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.33333 0.33333 0.33333 635 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170683 -3.3157849 -3.3123310 -3.3110566 -3.3011871 -3.3009039 -1.6787229 -1.6742401 -0.7843960 -0.7686146 -0.5210434 -0.5003043 -0.4971743 -0.4822927 -0.3758490 -0.3484505 -0.1493171 -0.1124730 0.2354226 0.2511651 0.3176910 0.3416810 0.3640675 0.3869343 0.3906151 0.3941138 0.4123430 0.4159194 0.4323126 0.4524106 0.4679271 0.4935246 0.4991799 0.5168762 0.5380194 0.5429912 0.6176977 0.6292615 0.6315716 0.6649598 0.8625066 0.8764250 0.8770933 0.8879986 0.8909544 0.8912727 0.9002110 0.9037672 0.9042950 0.9062407 0.9151820 0.9203339 0.9232562 0.9274623 0.9275843 0.9515013 1.0046664 1.0137900 1.0138806 1.0526079 1.0823644 1.0975019 1.1251672 1.1320544 1.1974803 1.2066086 1.2172476 1.2618952 1.3254337 1.3446444 1.3578510 1.3981277 1.4128318 1.4849215 1.5239906 1.6254841 1.6829230 1.7202409 1.7439532 1.7616827 1.7699150 1.7969384 1.8280022 1.8472981 1.8763877 1.9074244 1.9310482 1.9481964 1.9734196 1.9911998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3872.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2224.848 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1025.175 Mflops Seclr4(Backtransform (CPU)) : 0.060 386.334 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.33333 0.41667 636 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170675 -3.3157851 -3.3123302 -3.3110565 -3.3011881 -3.3009021 -1.6787222 -1.6742407 -0.7843968 -0.7686109 -0.5211896 -0.5001447 -0.4972074 -0.4822810 -0.3758031 -0.3484702 -0.1491865 -0.1124848 0.2334101 0.2513780 0.3161554 0.3462657 0.3624930 0.3868336 0.3877265 0.3953563 0.4142887 0.4157174 0.4346276 0.4519247 0.4671639 0.4937579 0.4996542 0.5166862 0.5380133 0.5429891 0.6182346 0.6272232 0.6315281 0.6645420 0.8644397 0.8746247 0.8783007 0.8902781 0.8904083 0.8916981 0.9008303 0.9036894 0.9049265 0.9049357 0.9157590 0.9234338 0.9245484 0.9270936 0.9274613 0.9566860 0.9953146 1.0131358 1.0171455 1.0497074 1.0776799 1.0981316 1.1326793 1.1328448 1.1824839 1.2043078 1.2154076 1.2654713 1.3286360 1.3404260 1.3570235 1.3948159 1.4150706 1.4762060 1.5582921 1.6186296 1.7000601 1.7357625 1.7522955 1.7599429 1.7716782 1.7956651 1.8182384 1.8470981 1.8735356 1.8945143 1.9098976 1.9340631 1.9802526 1.9971071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2153.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1090.416 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.303 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.33333 0.50000 637 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3170676 -3.3157858 -3.3123306 -3.3110564 -3.3011869 -3.3009026 -1.6787220 -1.6742409 -0.7843974 -0.7686100 -0.5212426 -0.5000872 -0.4972197 -0.4822766 -0.3757864 -0.3484779 -0.1491386 -0.1124894 0.2327043 0.2514561 0.3155401 0.3481611 0.3619349 0.3864962 0.3868005 0.3957787 0.4149794 0.4156602 0.4355056 0.4517065 0.4668790 0.4938389 0.4998477 0.5166100 0.5380182 0.5429631 0.6184273 0.6265020 0.6315065 0.6643682 0.8653840 0.8736781 0.8787441 0.8902417 0.8911279 0.8914273 0.9007502 0.9036692 0.9045125 0.9050278 0.9157276 0.9248379 0.9251214 0.9268837 0.9273443 0.9586752 0.9915650 1.0129060 1.0184210 1.0485951 1.0757688 1.0983457 1.1328811 1.1366427 1.1760262 1.2035102 1.2149216 1.2667409 1.3301092 1.3384632 1.3567534 1.3936507 1.4159504 1.4730548 1.5802171 1.6051160 1.7070941 1.7420931 1.7583628 1.7587250 1.7785134 1.7872312 1.8162943 1.8469688 1.8736267 1.8854923 1.9035298 1.9273899 1.9832765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2236.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 973.915 Mflops Seclr4(Backtransform (CPU)) : 0.060 393.216 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.33333 0.37037 0.00000 638 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170812 -3.3160663 -3.3120601 -3.3110504 -3.3011573 -3.3009333 -1.6778194 -1.6742580 -0.7854093 -0.7731978 -0.5191328 -0.5016780 -0.4983321 -0.4845400 -0.3705631 -0.3489461 -0.1433006 -0.1132023 0.2403242 0.2439486 0.3155544 0.3348995 0.3743675 0.3915094 0.3935892 0.4010298 0.4068272 0.4210029 0.4243128 0.4565000 0.4694839 0.4878153 0.4974783 0.5182381 0.5363929 0.5382387 0.6074933 0.6255272 0.6345353 0.6589467 0.8675424 0.8677839 0.8748956 0.8823499 0.8897793 0.8927543 0.9003869 0.9016200 0.9045755 0.9087912 0.9146917 0.9188336 0.9213479 0.9283195 0.9296678 0.9332350 1.0005291 1.0096155 1.0500062 1.0530064 1.0954052 1.1001556 1.1126840 1.1391594 1.2136483 1.2231366 1.2567772 1.2630942 1.3235908 1.3724881 1.3811338 1.3993266 1.4152008 1.4632273 1.5289027 1.5663266 1.6432142 1.6600114 1.7125273 1.7587969 1.7846990 1.7944070 1.8154620 1.8717244 1.8940418 1.9155253 1.9515523 1.9633165 1.9853925 1.9869210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 2034.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 972.956 Mflops Seclr4(Backtransform (CPU)) : 0.070 333.759 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.33333 0.37037 0.08333 639 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170811 -3.3160666 -3.3120595 -3.3110510 -3.3011567 -3.3009307 -1.6778190 -1.6742582 -0.7854094 -0.7731968 -0.5191838 -0.5016375 -0.4983349 -0.4845329 -0.3705448 -0.3489479 -0.1432550 -0.1131937 0.2392904 0.2439623 0.3166749 0.3343640 0.3737056 0.3923458 0.3937725 0.4000384 0.4075879 0.4209895 0.4253861 0.4563821 0.4692304 0.4878851 0.4975613 0.5181807 0.5365332 0.5382404 0.6076408 0.6247716 0.6342825 0.6588866 0.8644850 0.8719513 0.8755106 0.8822033 0.8902356 0.8929368 0.9005061 0.9019272 0.9047854 0.9091969 0.9138492 0.9198063 0.9213003 0.9282879 0.9291951 0.9350062 1.0015847 1.0092865 1.0438857 1.0548350 1.0951568 1.0994474 1.1144888 1.1395458 1.2122380 1.2219799 1.2583011 1.2597511 1.3216793 1.3712744 1.3768276 1.4056680 1.4178501 1.4652966 1.5230500 1.5747125 1.6505893 1.6615349 1.7144349 1.7586548 1.7838848 1.7924526 1.8154288 1.8689898 1.8907810 1.9154678 1.9498755 1.9660749 1.9791391 1.9889822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2238.025 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1008.990 Mflops Seclr4(Backtransform (CPU)) : 0.070 332.450 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.37037 0.16667 640 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170808 -3.3160665 -3.3120596 -3.3110509 -3.3011564 -3.3009305 -1.6778186 -1.6742586 -0.7854102 -0.7731941 -0.5193212 -0.5015320 -0.4983415 -0.4845160 -0.3704953 -0.3489525 -0.1431320 -0.1131713 0.2366637 0.2439671 0.3188470 0.3339058 0.3720168 0.3928936 0.3953301 0.3979763 0.4095520 0.4210136 0.4280134 0.4560368 0.4685324 0.4880358 0.4978186 0.5180189 0.5368691 0.5382507 0.6080394 0.6225844 0.6337456 0.6586753 0.8630887 0.8746246 0.8788340 0.8813316 0.8910467 0.8928879 0.9004050 0.9028264 0.9049007 0.9103004 0.9121514 0.9205554 0.9216302 0.9278155 0.9288447 0.9389380 1.0044548 1.0083557 1.0331287 1.0535372 1.0946057 1.0976544 1.1187785 1.1406066 1.2090225 1.2190033 1.2494967 1.2624034 1.3198734 1.3664460 1.3736843 1.4090722 1.4230021 1.4792641 1.5093347 1.5957958 1.6645897 1.6694341 1.7198715 1.7581504 1.7814210 1.7871590 1.8153883 1.8606214 1.8833762 1.9140573 1.9475445 1.9658583 1.9761273 1.9873957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 1360.523 Mflops Seclr4(Backtransform (CPU)) : 0.070 334.414 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.33333 0.37037 0.25000 641 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170818 -3.3160661 -3.3120597 -3.3110514 -3.3011571 -3.3009308 -1.6778180 -1.6742593 -0.7854113 -0.7731908 -0.5195056 -0.5013954 -0.4983470 -0.4844930 -0.3704285 -0.3489588 -0.1429633 -0.1131421 0.2334210 0.2439470 0.3193638 0.3360203 0.3699264 0.3920822 0.3943294 0.3995809 0.4120315 0.4211492 0.4312202 0.4555169 0.4675702 0.4882326 0.4982497 0.5177859 0.5372356 0.5382568 0.6085770 0.6194463 0.6332741 0.6582776 0.8634382 0.8756536 0.8794056 0.8839065 0.8916218 0.8928151 0.9005348 0.9036850 0.9048355 0.9097132 0.9129771 0.9205637 0.9230405 0.9272278 0.9282738 0.9443989 1.0064811 1.0083762 1.0206827 1.0493970 1.0928706 1.0954445 1.1249369 1.1420373 1.2052674 1.2149304 1.2358960 1.2673992 1.3210601 1.3606407 1.3714569 1.4078528 1.4251357 1.4925895 1.5084149 1.6215452 1.6696452 1.6918384 1.7275420 1.7574250 1.7782957 1.7811079 1.8153424 1.8487918 1.8740461 1.9107149 1.9425615 1.9568560 1.9766138 1.9884913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2153.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1065.634 Mflops Seclr4(Backtransform (CPU)) : 0.060 388.621 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.37037 0.33333 642 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170816 -3.3160661 -3.3120596 -3.3110514 -3.3011568 -3.3009314 -1.6778175 -1.6742599 -0.7854128 -0.7731869 -0.5196863 -0.5012675 -0.4983474 -0.4844696 -0.3703615 -0.3489642 -0.1427933 -0.1131137 0.2304813 0.2439143 0.3179918 0.3404459 0.3680333 0.3892659 0.3937454 0.4022397 0.4143216 0.4214474 0.4342162 0.4549359 0.4665961 0.4884220 0.4987772 0.5175444 0.5374838 0.5382691 0.6091188 0.6162627 0.6329693 0.6577864 0.8650050 0.8761534 0.8784108 0.8875266 0.8915829 0.8924938 0.9012210 0.9040376 0.9051895 0.9082502 0.9152508 0.9220284 0.9246508 0.9270790 0.9278260 0.9509706 1.0020308 1.0109661 1.0117187 1.0442588 1.0883488 1.0950606 1.1324990 1.1435261 1.1995025 1.2109141 1.2251142 1.2721067 1.3236907 1.3554384 1.3691399 1.4052551 1.4274891 1.4785138 1.5417497 1.6396858 1.6781066 1.7140378 1.7319015 1.7592414 1.7752999 1.7801611 1.8151595 1.8363937 1.8656557 1.9055951 1.9267796 1.9438525 1.9784042 1.9923804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1109.812 Mflops Seclr4(Backtransform (CPU)) : 0.060 387.096 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.37037 0.41667 643 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170820 -3.3160651 -3.3120598 -3.3110513 -3.3011571 -3.3009310 -1.6778169 -1.6742605 -0.7854133 -0.7731837 -0.5198165 -0.5011791 -0.4983441 -0.4844525 -0.3703121 -0.3489684 -0.1426681 -0.1130936 0.2284809 0.2438840 0.3165313 0.3445216 0.3667550 0.3865564 0.3936934 0.4039639 0.4158327 0.4218629 0.4363443 0.4544649 0.4658648 0.4885721 0.4992383 0.5173603 0.5375668 0.5382728 0.6095137 0.6139414 0.6327985 0.6573749 0.8669510 0.8751520 0.8786429 0.8897417 0.8913755 0.8921154 0.9015585 0.9041800 0.9057374 0.9071025 0.9160034 0.9239099 0.9265867 0.9274009 0.9282127 0.9569264 0.9938910 1.0078146 1.0132254 1.0402631 1.0843648 1.0951004 1.1399510 1.1446543 1.1907137 1.2090219 1.2200152 1.2754959 1.3259981 1.3516257 1.3673586 1.4034092 1.4301476 1.4680635 1.5736472 1.6382307 1.6916584 1.7301691 1.7310685 1.7680818 1.7731548 1.7845482 1.8149311 1.8255670 1.8597321 1.8959223 1.9088329 1.9322171 1.9818534 1.9940062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1069.324 Mflops Seclr4(Backtransform (CPU)) : 0.050 462.688 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.37037 0.50000 644 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170825 -3.3160649 -3.3120604 -3.3110508 -3.3011555 -3.3009311 -1.6778167 -1.6742606 -0.7854132 -0.7731825 -0.5198636 -0.5011480 -0.4983418 -0.4844459 -0.3702944 -0.3489699 -0.1426220 -0.1130863 0.2277767 0.2438720 0.3159590 0.3461625 0.3663099 0.3854502 0.3936956 0.4045475 0.4163324 0.4220818 0.4371135 0.4542808 0.4655896 0.4886260 0.4994222 0.5172910 0.5375776 0.5382844 0.6096608 0.6130967 0.6327411 0.6572216 0.8679432 0.8743860 0.8789148 0.8907352 0.8915338 0.8916237 0.9017653 0.9043229 0.9061162 0.9065683 0.9160764 0.9245597 0.9267402 0.9274167 0.9297865 0.9594412 0.9901754 1.0070740 1.0133327 1.0389158 1.0828419 1.0951307 1.1433890 1.1452231 1.1860682 1.2086025 1.2186194 1.2767223 1.3269018 1.3501981 1.3666993 1.4027770 1.4314524 1.4640775 1.5909756 1.6303311 1.6976194 1.7292340 1.7377383 1.7717691 1.7806917 1.7809898 1.8154447 1.8211966 1.8572067 1.8870307 1.9046655 1.9271297 1.9838443 1.9935188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1084.002 Mflops Seclr4(Backtransform (CPU)) : 0.060 387.096 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.40741 0.00000 645 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170539 -3.3163187 -3.3118164 -3.3110849 -3.3011247 -3.3009604 -1.6769741 -1.6743917 -0.7858953 -0.7772128 -0.5171405 -0.5035042 -0.4980226 -0.4869731 -0.3657736 -0.3502884 -0.1369096 -0.1148373 0.2361713 0.2386067 0.3178589 0.3328076 0.3774376 0.3964608 0.3983047 0.3997188 0.4092076 0.4211291 0.4319132 0.4592103 0.4670665 0.4821995 0.4990854 0.5182027 0.5317128 0.5378895 0.6015732 0.6151953 0.6363345 0.6534149 0.8675028 0.8683830 0.8764740 0.8820654 0.8918540 0.8937471 0.9003746 0.9008866 0.9057350 0.9083156 0.9164308 0.9213256 0.9218508 0.9278459 0.9282827 0.9352077 0.9999465 1.0019958 1.0467220 1.0552912 1.0966283 1.1028356 1.1213930 1.1458973 1.2041546 1.2226346 1.2611569 1.2648219 1.3357525 1.3766334 1.3935496 1.4073036 1.4375017 1.4828467 1.5317854 1.5758726 1.6280296 1.6547304 1.7005682 1.7331390 1.7711521 1.7778262 1.8154902 1.8665443 1.8993377 1.9057663 1.9537984 1.9575478 1.9955115 1.9986777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1895.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 1521.445 Mflops Seclr4(Backtransform (CPU)) : 0.060 390.150 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.33333 0.40741 0.08333 646 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170541 -3.3163190 -3.3118168 -3.3110854 -3.3011246 -3.3009615 -1.6769740 -1.6743919 -0.7858954 -0.7772124 -0.5171842 -0.5034955 -0.4980077 -0.4869644 -0.3657567 -0.3502850 -0.1368657 -0.1148181 0.2352159 0.2385188 0.3187875 0.3324674 0.3768519 0.3962100 0.3984295 0.4000368 0.4097043 0.4220200 0.4322515 0.4590069 0.4668908 0.4821523 0.4992116 0.5182254 0.5317880 0.5378844 0.6016024 0.6143438 0.6361830 0.6533049 0.8657540 0.8709864 0.8770335 0.8818453 0.8920279 0.8937852 0.9000339 0.9014248 0.9055154 0.9085985 0.9157124 0.9213157 0.9222039 0.9275041 0.9280900 0.9361179 1.0003117 1.0022149 1.0434739 1.0538712 1.0959570 1.1027388 1.1226270 1.1464334 1.2027477 1.2212104 1.2608592 1.2667447 1.3315031 1.3763850 1.3885779 1.4107241 1.4406946 1.4862069 1.5260664 1.5834044 1.6357950 1.6563612 1.7029577 1.7329053 1.7709368 1.7769455 1.8141354 1.8650203 1.8943889 1.9053344 1.9484309 1.9615274 1.9914040 1.9989554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 1007.705 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.059 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.40741 0.16667 647 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170539 -3.3163191 -3.3118163 -3.3110853 -3.3011249 -3.3009611 -1.6769737 -1.6743922 -0.7858955 -0.7772099 -0.5173016 -0.5034729 -0.4979671 -0.4869413 -0.3657090 -0.3502757 -0.1367443 -0.1147657 0.2328015 0.2382038 0.3205750 0.3323528 0.3753761 0.3940962 0.3984629 0.4027811 0.4110243 0.4239822 0.4332937 0.4584494 0.4664128 0.4820143 0.4995999 0.5182776 0.5319975 0.5378916 0.6016864 0.6119922 0.6358284 0.6529928 0.8650851 0.8733444 0.8797281 0.8813780 0.8920934 0.8940906 0.9001905 0.9026059 0.9057656 0.9095420 0.9144121 0.9211850 0.9233054 0.9272119 0.9281165 0.9391788 1.0001512 1.0039365 1.0349958 1.0494484 1.0947959 1.1014070 1.1262630 1.1481821 1.1996837 1.2174007 1.2592054 1.2709675 1.3239441 1.3746112 1.3814821 1.4125955 1.4457617 1.4979998 1.5158881 1.6027803 1.6533685 1.6614907 1.7100770 1.7321812 1.7698478 1.7752173 1.8109220 1.8608509 1.8827510 1.9035957 1.9428874 1.9595410 1.9845600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2103.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1062.497 Mflops Seclr4(Backtransform (CPU)) : 0.070 328.756 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.40741 0.25000 648 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170543 -3.3163185 -3.3118152 -3.3110853 -3.3011247 -3.3009611 -1.6769733 -1.6743926 -0.7858956 -0.7772067 -0.5174592 -0.5034462 -0.4979100 -0.4869095 -0.3656439 -0.3502626 -0.1365781 -0.1146944 0.2297936 0.2377178 0.3210037 0.3343631 0.3735713 0.3907707 0.3989039 0.4065818 0.4127549 0.4260210 0.4348527 0.4577309 0.4657557 0.4817925 0.5002150 0.5183112 0.5322532 0.5378966 0.6017913 0.6087064 0.6354386 0.6525332 0.8658553 0.8746896 0.8805440 0.8834754 0.8921222 0.8940281 0.9010136 0.9035733 0.9059279 0.9106656 0.9139293 0.9214523 0.9249870 0.9271048 0.9281513 0.9440387 0.9990170 1.0066418 1.0235738 1.0426669 1.0937787 1.0979643 1.1321359 1.1509629 1.1966937 1.2116362 1.2543581 1.2760359 1.3196267 1.3709381 1.3754128 1.4116719 1.4484201 1.4946684 1.5310059 1.6276221 1.6631476 1.6794999 1.7188430 1.7327152 1.7678978 1.7742663 1.8071152 1.8529149 1.8685562 1.9012044 1.9370265 1.9470573 1.9805401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2266.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1263.746 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.289 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 1.7 K= 0.33333 0.40741 0.33333 649 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170537 -3.3163184 -3.3118150 -3.3110851 -3.3011248 -3.3009611 -1.6769728 -1.6743931 -0.7858961 -0.7772029 -0.5176142 -0.5034240 -0.4978510 -0.4868779 -0.3655784 -0.3502492 -0.1364106 -0.1146241 0.2270308 0.2372059 0.3199698 0.3380600 0.3719512 0.3874684 0.3994479 0.4099277 0.4144920 0.4279296 0.4362130 0.4571662 0.4650640 0.4815288 0.5009269 0.5183014 0.5324532 0.5379089 0.6018750 0.6053625 0.6351240 0.6520376 0.8674540 0.8754383 0.8798480 0.8865216 0.8919399 0.8935003 0.9020209 0.9042062 0.9064332 0.9100997 0.9152190 0.9228115 0.9261840 0.9269680 0.9296960 0.9504792 0.9966612 1.0078124 1.0131242 1.0351523 1.0924513 1.0941643 1.1396217 1.1541122 1.1940822 1.2047581 1.2479160 1.2808574 1.3190377 1.3667708 1.3706716 1.4097780 1.4500325 1.4836863 1.5602824 1.6488390 1.6699640 1.7016581 1.7165186 1.7440776 1.7685683 1.7741789 1.8040628 1.8415293 1.8562817 1.8991014 1.9223469 1.9336839 1.9788247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1101.073 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.795 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.40741 0.41667 650 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170538 -3.3163176 -3.3118155 -3.3110853 -3.3011245 -3.3009618 -1.6769725 -1.6743935 -0.7858964 -0.7772008 -0.5177264 -0.5034107 -0.4978067 -0.4868549 -0.3655306 -0.3502396 -0.1362875 -0.1145729 0.2251325 0.2368196 0.3188772 0.3412924 0.3708665 0.3849857 0.3998804 0.4119562 0.4158362 0.4297171 0.4366791 0.4569686 0.4645070 0.4813123 0.5015339 0.5182577 0.5325489 0.5379187 0.6019207 0.6028872 0.6349267 0.6516559 0.8691661 0.8751022 0.8795507 0.8884164 0.8917330 0.8924473 0.9024343 0.9042719 0.9070217 0.9092405 0.9159876 0.9240324 0.9262168 0.9266535 0.9336065 0.9569523 0.9920775 1.0035936 1.0101677 1.0297400 1.0894650 1.0932580 1.1469472 1.1565450 1.1905849 1.1993892 1.2431493 1.2843208 1.3197236 1.3637581 1.3675898 1.4080204 1.4513244 1.4760397 1.5869704 1.6550828 1.6820280 1.7042475 1.7223824 1.7585762 1.7713159 1.7771230 1.8028855 1.8295399 1.8468312 1.8978917 1.9019534 1.9238477 1.9796014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1114.129 Mflops Seclr4(Backtransform (CPU)) : 0.060 390.150 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.40741 0.50000 651 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170542 -3.3163184 -3.3118154 -3.3110861 -3.3011254 -3.3009614 -1.6769724 -1.6743936 -0.7858965 -0.7772000 -0.5177671 -0.5034063 -0.4977905 -0.4868464 -0.3655134 -0.3502366 -0.1362425 -0.1145547 0.2244601 0.2366763 0.3184501 0.3425537 0.3704895 0.3840424 0.4000474 0.4125915 0.4163439 0.4305957 0.4365981 0.4569677 0.4642869 0.4812259 0.5017722 0.5182359 0.5325693 0.5379156 0.6019481 0.6019604 0.6348613 0.6515100 0.8700813 0.8746065 0.8794253 0.8890305 0.8917431 0.8919995 0.9026184 0.9042218 0.9072310 0.9087657 0.9160713 0.9245535 0.9261379 0.9262047 0.9359220 0.9599371 0.9891219 1.0015710 1.0092336 1.0281108 1.0881894 1.0931199 1.1503558 1.1575231 1.1879709 1.1978737 1.2414683 1.2856064 1.3200962 1.3626968 1.3664994 1.4072963 1.4518732 1.4733130 1.5992713 1.6539399 1.6902502 1.6970916 1.7299648 1.7638310 1.7749813 1.7786065 1.8037596 1.8238595 1.8421102 1.8918811 1.8980783 1.9193484 1.9813278 1.9944825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2224.848 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1056.241 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.749 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.44444 0.00000 652 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169848 -3.3165400 -3.3116013 -3.3111588 -3.3010923 -3.3009927 -1.6762167 -1.6746516 -0.7857245 -0.7805356 -0.5146447 -0.5060782 -0.4965708 -0.4895394 -0.3615971 -0.3522890 -0.1309229 -0.1174375 0.2333429 0.2347111 0.3207274 0.3301414 0.3812013 0.3947014 0.4017398 0.4018119 0.4118908 0.4202513 0.4405367 0.4601136 0.4652827 0.4768422 0.5018428 0.5155491 0.5303805 0.5367030 0.5982692 0.6066764 0.6388062 0.6488322 0.8676400 0.8685111 0.8778157 0.8814883 0.8937514 0.8946946 0.8998962 0.9002487 0.9061346 0.9077997 0.9183506 0.9217443 0.9250242 0.9274494 0.9274757 0.9354281 0.9956662 0.9958755 1.0483873 1.0562829 1.0979724 1.1028596 1.1296741 1.1474029 1.2015407 1.2183323 1.2623881 1.2673502 1.3483977 1.3740712 1.4028022 1.4112479 1.4635089 1.4990453 1.5435078 1.5842352 1.6152351 1.6411983 1.6927762 1.7073605 1.7458056 1.7594136 1.8337816 1.8601857 1.8981430 1.9006995 1.9571531 1.9582715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1029.719 Mflops Seclr4(Backtransform (CPU)) : 0.050 452.406 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.44444 0.08333 653 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169848 -3.3165398 -3.3116012 -3.3111585 -3.3010911 -3.3009928 -1.6762166 -1.6746516 -0.7857243 -0.7805347 -0.5146804 -0.5060858 -0.4965521 -0.4895279 -0.3615810 -0.3522813 -0.1308795 -0.1174083 0.2325207 0.2344708 0.3214404 0.3300600 0.3805947 0.3936664 0.4015467 0.4033369 0.4123934 0.4213217 0.4407155 0.4598900 0.4651577 0.4766701 0.5020311 0.5157251 0.5303446 0.5366968 0.5981196 0.6059018 0.6386822 0.6487108 0.8670003 0.8700030 0.8785828 0.8815477 0.8936687 0.8948680 0.8997356 0.9010768 0.9062516 0.9081130 0.9179396 0.9217078 0.9253720 0.9272622 0.9274805 0.9363113 0.9950276 0.9972168 1.0457090 1.0539053 1.0972814 1.1031710 1.1305151 1.1479528 1.2001732 1.2168699 1.2639025 1.2695459 1.3432854 1.3727346 1.3990295 1.4132632 1.4661621 1.5009208 1.5415264 1.5908189 1.6216779 1.6432123 1.6954671 1.7077278 1.7461276 1.7587829 1.8325320 1.8596105 1.8958820 1.8977872 1.9506666 1.9596579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 2034.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1226.771 Mflops Seclr4(Backtransform (CPU)) : 0.070 330.050 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.44444 0.16667 654 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169853 -3.3165402 -3.3116017 -3.3111590 -3.3010919 -3.3009929 -1.6762164 -1.6746519 -0.7857242 -0.7805329 -0.5147769 -0.5061064 -0.4965031 -0.4894979 -0.3615377 -0.3522608 -0.1307605 -0.1173295 0.2304307 0.2337361 0.3228737 0.3303397 0.3790826 0.3910882 0.4021286 0.4062417 0.4138016 0.4238672 0.4412031 0.4593175 0.4647905 0.4761609 0.5025782 0.5162006 0.5302390 0.5366610 0.5976981 0.6037457 0.6383689 0.6483717 0.8670488 0.8718689 0.8803013 0.8814009 0.8930732 0.8948493 0.9002856 0.9023052 0.9063771 0.9087745 0.9167280 0.9212524 0.9258537 0.9269768 0.9279845 0.9387087 0.9946172 0.9992902 1.0381430 1.0473260 1.0959642 1.1024070 1.1334863 1.1501287 1.1969049 1.2128730 1.2674169 1.2747650 1.3321243 1.3682310 1.3932713 1.4137268 1.4707988 1.5042274 1.5432480 1.6079509 1.6363673 1.6490840 1.7033231 1.7090424 1.7471077 1.7570295 1.8293363 1.8570833 1.8853286 1.8935772 1.9422355 1.9526608 1.9969737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2068.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1057.622 Mflops Seclr4(Backtransform (CPU)) : 0.070 329.403 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.44444 0.25000 655 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169850 -3.3165399 -3.3116015 -3.3111590 -3.3010922 -3.3009929 -1.6762161 -1.6746521 -0.7857238 -0.7805301 -0.5149066 -0.5061357 -0.4964361 -0.4894570 -0.3614783 -0.3522322 -0.1305973 -0.1172216 0.2277871 0.2326895 0.3234769 0.3320755 0.3772711 0.3879544 0.4031498 0.4097163 0.4157560 0.4268833 0.4417966 0.4587161 0.4642395 0.4753809 0.5034092 0.5168390 0.5300845 0.5366026 0.5970920 0.6007276 0.6379895 0.6479110 0.8680819 0.8734180 0.8811791 0.8829282 0.8926873 0.8943891 0.9015579 0.9033247 0.9068990 0.9099400 0.9160349 0.9213204 0.9261524 0.9267616 0.9303733 0.9429106 0.9942189 1.0015402 1.0272126 1.0380167 1.0945672 1.0994659 1.1390473 1.1544632 1.1930482 1.2070737 1.2704536 1.2807656 1.3215423 1.3614818 1.3881703 1.4112859 1.4739025 1.5029363 1.5582209 1.6301173 1.6492639 1.6620103 1.7086392 1.7182755 1.7492565 1.7547468 1.8255643 1.8522125 1.8699388 1.8891124 1.9334036 1.9374792 1.9913928 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 1616.420 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.289 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 1.5 K= 0.33333 0.44444 0.33333 656 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169849 -3.3165389 -3.3116009 -3.3111586 -3.3010914 -3.3009932 -1.6762159 -1.6746524 -0.7857229 -0.7805270 -0.5150338 -0.5061659 -0.4963692 -0.4894159 -0.3614185 -0.3522035 -0.1304331 -0.1171138 0.2253186 0.2316338 0.3231176 0.3347912 0.3756655 0.3850627 0.4042873 0.4127328 0.4177370 0.4299138 0.4419273 0.4585915 0.4635482 0.4744707 0.5043577 0.5174596 0.5298987 0.5365436 0.5964274 0.5976401 0.6376516 0.6474468 0.8697037 0.8743994 0.8809459 0.8851246 0.8923530 0.8937320 0.9026759 0.9041491 0.9077947 0.9106032 0.9162647 0.9224504 0.9259803 0.9265298 0.9347635 0.9491118 0.9932161 1.0024311 1.0159079 1.0279388 1.0933610 1.0956613 1.1465391 1.1602602 1.1890494 1.2001160 1.2708204 1.2862381 1.3151552 1.3545813 1.3843233 1.4075309 1.4756207 1.4993551 1.5798696 1.6500203 1.6572803 1.6815190 1.7085140 1.7333919 1.7534058 1.7545474 1.8223921 1.8442727 1.8539897 1.8858176 1.9176000 1.9245384 1.9869305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1092.471 Mflops Seclr4(Backtransform (CPU)) : 0.120 193.548 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.44444 0.41667 657 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3169846 -3.3165390 -3.3116011 -3.3111589 -3.3010922 -3.3009932 -1.6762157 -1.6746526 -0.7857230 -0.7805252 -0.5151263 -0.5061892 -0.4963209 -0.4893863 -0.3613751 -0.3521826 -0.1303124 -0.1170356 0.2236017 0.2308595 0.3226290 0.3370326 0.3745958 0.3830118 0.4051851 0.4146259 0.4191641 0.4327637 0.4411152 0.4591546 0.4627863 0.4736816 0.5051358 0.5178892 0.5297379 0.5364831 0.5952267 0.5960071 0.6374271 0.6471025 0.8712429 0.8746509 0.8808144 0.8864662 0.8919923 0.8928815 0.9032441 0.9042993 0.9082468 0.9105056 0.9166544 0.9236186 0.9255275 0.9260770 0.9402995 0.9558725 0.9907985 0.9993316 1.0091342 1.0204874 1.0923014 1.0930149 1.1540066 1.1658782 1.1852110 1.1931183 1.2692374 1.2903182 1.3126429 1.3495077 1.3820299 1.4042636 1.4765277 1.4967718 1.5978333 1.6609291 1.6670912 1.6925623 1.7118884 1.7394474 1.7588522 1.7637043 1.8208304 1.8334671 1.8416315 1.8843642 1.9016770 1.9140530 1.9839831 1.9999273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1082.029 Mflops Seclr4(Backtransform (CPU)) : 0.060 388.621 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.44444 0.50000 658 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3169856 -3.3165385 -3.3116011 -3.3111592 -3.3010922 -3.3009930 -1.6762156 -1.6746527 -0.7857228 -0.7805244 -0.5151600 -0.5061978 -0.4963032 -0.4893752 -0.3613595 -0.3521749 -0.1302684 -0.1170068 0.2229902 0.2305759 0.3224304 0.3378826 0.3742244 0.3822642 0.4055241 0.4152543 0.4196633 0.4342701 0.4403017 0.4596576 0.4623291 0.4733604 0.5054463 0.5180403 0.5296733 0.5364599 0.5943807 0.5957957 0.6373510 0.6469734 0.8720341 0.8743656 0.8807587 0.8869827 0.8919778 0.8924641 0.9034391 0.9042960 0.9084720 0.9103547 0.9168215 0.9243588 0.9248422 0.9259498 0.9431620 0.9592771 0.9888459 0.9965599 1.0071928 1.0182821 1.0914407 1.0925411 1.1575960 1.1685959 1.1832594 1.1896751 1.2683147 1.2919015 1.3120665 1.3476527 1.3812987 1.4029698 1.4768223 1.4959049 1.6047196 1.6638396 1.6753682 1.6880651 1.7202370 1.7371868 1.7637971 1.7697788 1.8207477 1.8284124 1.8351925 1.8838930 1.8957597 1.9088370 1.9845135 1.9909906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1101.073 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.48148 0.00000 659 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3168746 -3.3167267 -3.3114184 -3.3112706 -3.3010591 -3.3010254 -1.6755683 -1.6750440 -0.7848042 -0.7830783 -0.5118455 -0.5089301 -0.4945129 -0.4921060 -0.3579711 -0.3548660 -0.1255676 -0.1210309 0.2320677 0.2325048 0.3238801 0.3270897 0.3855660 0.3902401 0.4035931 0.4036746 0.4151602 0.4181903 0.4487035 0.4556315 0.4678367 0.4719885 0.5057787 0.5106785 0.5321251 0.5346450 0.5979433 0.6007817 0.6416909 0.6449892 0.8678896 0.8682603 0.8792958 0.8804093 0.8950406 0.8952382 0.8994152 0.8996113 0.9067126 0.9071436 0.9197061 0.9211835 0.9267687 0.9269577 0.9298722 0.9337068 0.9920707 0.9922453 1.0521506 1.0552274 1.0995364 1.1013822 1.1372572 1.1436902 1.2053306 1.2118936 1.2647761 1.2667988 1.3593680 1.3679325 1.4092275 1.4120773 1.4854249 1.4982784 1.5686077 1.5891919 1.6059105 1.6207770 1.6889559 1.6916471 1.7361979 1.7431345 1.8470263 1.8547140 1.8964277 1.8989853 1.9580534 1.9589419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1020.703 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.48148 0.08333 660 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168750 -3.3167260 -3.3114184 -3.3112704 -3.3010583 -3.3010257 -1.6755682 -1.6750440 -0.7848036 -0.7830776 -0.5118728 -0.5089485 -0.4944958 -0.4920916 -0.3579572 -0.3548550 -0.1255267 -0.1209943 0.2314267 0.2320701 0.3243487 0.3272887 0.3848543 0.3893714 0.4038025 0.4045307 0.4159877 0.4192326 0.4487911 0.4556029 0.4675792 0.4717229 0.5060137 0.5109205 0.5320605 0.5346051 0.5975682 0.6001780 0.6415717 0.6448702 0.8680024 0.8690196 0.8796751 0.8807229 0.8946229 0.8951294 0.8997615 0.9003426 0.9066977 0.9073647 0.9195071 0.9210321 0.9266960 0.9268135 0.9303934 0.9343292 0.9920499 0.9930298 1.0494367 1.0525291 1.0992624 1.1015953 1.1378387 1.1441682 1.2040181 1.2105248 1.2669766 1.2691101 1.3548816 1.3649848 1.4069967 1.4120258 1.4877294 1.4998913 1.5704156 1.5945478 1.6092965 1.6234448 1.6916074 1.6933820 1.7363928 1.7429260 1.8462104 1.8541927 1.8941378 1.8959501 1.9531883 1.9564878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2050.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1152.263 Mflops Seclr4(Backtransform (CPU)) : 0.070 323.785 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.48148 0.16667 661 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168754 -3.3167261 -3.3114184 -3.3112703 -3.3010589 -3.3010250 -1.6755682 -1.6750440 -0.7848028 -0.7830759 -0.5119465 -0.5089978 -0.4944506 -0.4920538 -0.3579199 -0.3548248 -0.1254138 -0.1208949 0.2297537 0.2308650 0.3254256 0.3279803 0.3830895 0.3872044 0.4048471 0.4063694 0.4181613 0.4217970 0.4490535 0.4555663 0.4668411 0.4709502 0.5066848 0.5116029 0.5318731 0.5344876 0.5965221 0.5984972 0.6412608 0.6445425 0.8688188 0.8703664 0.8807849 0.8812652 0.8940249 0.8947201 0.9010613 0.9017622 0.9071911 0.9079872 0.9189879 0.9206855 0.9263004 0.9268227 0.9321451 0.9363405 0.9925425 0.9944897 1.0418979 1.0451040 1.0983107 1.1009559 1.1403667 1.1464883 1.2006396 1.2068680 1.2725370 1.2749662 1.3440665 1.3570829 1.4028069 1.4099968 1.4922718 1.5034382 1.5775781 1.6089351 1.6177924 1.6310334 1.6984997 1.6995027 1.7370910 1.7423480 1.8442980 1.8526358 1.8864798 1.8882458 1.9429982 1.9465524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1101.073 Mflops Seclr4(Backtransform (CPU)) : 0.070 324.423 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.48148 0.25000 662 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168755 -3.3167258 -3.3114185 -3.3112703 -3.3010583 -3.3010252 -1.6755681 -1.6750442 -0.7848016 -0.7830741 -0.5120462 -0.5090653 -0.4943899 -0.4920028 -0.3578689 -0.3547839 -0.1252595 -0.1207585 0.2275802 0.2292376 0.3263720 0.3293350 0.3809783 0.3845940 0.4064382 0.4087143 0.4209293 0.4248825 0.4494591 0.4557045 0.4657379 0.4697596 0.5076812 0.5125836 0.5315692 0.5343009 0.5950303 0.5961262 0.6408599 0.6441100 0.8700962 0.8718354 0.8817160 0.8822768 0.8933776 0.8940561 0.9023887 0.9030287 0.9079524 0.9090316 0.9184994 0.9204499 0.9261140 0.9263927 0.9354497 0.9400286 0.9931766 0.9960469 1.0309835 1.0345224 1.0965144 1.0986418 1.1457125 1.1515835 1.1959624 1.2015714 1.2795686 1.2822297 1.3311780 1.3465756 1.3983747 1.4062165 1.4960431 1.5065462 1.5899873 1.6226457 1.6337911 1.6438115 1.7059689 1.7114726 1.7389783 1.7419146 1.8418236 1.8500681 1.8730333 1.8789897 1.9302494 1.9312316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5912.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2128.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1051.192 Mflops Seclr4(Backtransform (CPU)) : 0.070 331.347 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.48148 0.33333 663 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168753 -3.3167260 -3.3114188 -3.3112707 -3.3010587 -3.3010260 -1.6755681 -1.6750442 -0.7848003 -0.7830719 -0.5121447 -0.5091324 -0.4943300 -0.4919522 -0.3578178 -0.3547432 -0.1251047 -0.1206225 0.2255072 0.2276449 0.3269325 0.3309598 0.3791082 0.3822491 0.4081307 0.4109650 0.4234432 0.4277185 0.4498480 0.4563037 0.4644426 0.4683378 0.5087777 0.5136330 0.5312039 0.5340643 0.5934426 0.5936899 0.6404817 0.6436859 0.8714561 0.8729745 0.8820138 0.8834591 0.8927460 0.8932587 0.9033020 0.9038518 0.9087630 0.9098839 0.9185072 0.9207542 0.9257537 0.9259573 0.9406293 0.9457540 0.9931645 0.9966985 1.0191116 1.0228978 1.0945556 1.0957238 1.1532150 1.1589050 1.1903118 1.1951488 1.2865583 1.2892631 1.3191510 1.3360110 1.3946718 1.4021562 1.4984460 1.5082863 1.6024820 1.6291885 1.6551487 1.6643312 1.7114737 1.7220437 1.7440072 1.7448677 1.8395480 1.8451510 1.8575494 1.8700160 1.9145805 1.9173611 1.9987808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2178.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1482.587 Mflops Seclr4(Backtransform (CPU)) : 0.060 391.681 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.33333 0.48148 0.41667 664 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3168750 -3.3167256 -3.3114189 -3.3112706 -3.3010592 -3.3010265 -1.6755680 -1.6750443 -0.7847996 -0.7830706 -0.5122164 -0.5091815 -0.4942865 -0.4919156 -0.3577804 -0.3547132 -0.1249910 -0.1205226 0.2240452 0.2265022 0.3272361 0.3321957 0.3778539 0.3806456 0.4094288 0.4125727 0.4250790 0.4297633 0.4500353 0.4573975 0.4631766 0.4670701 0.5096682 0.5144486 0.5308906 0.5338599 0.5917812 0.5923033 0.6402216 0.6433858 0.8725752 0.8737426 0.8822961 0.8841850 0.8921006 0.8925516 0.9037376 0.9041117 0.9093359 0.9102034 0.9188478 0.9213709 0.9254048 0.9257680 0.9469437 0.9525696 0.9915437 0.9947801 1.0104016 1.0139915 1.0931604 1.0935215 1.1611353 1.1672472 1.1837151 1.1883091 1.2927391 1.2950348 1.3094838 1.3276100 1.3923254 1.3991297 1.4997922 1.5090893 1.6103328 1.6326359 1.6756315 1.6868005 1.7101331 1.7220501 1.7526513 1.7548550 1.8355830 1.8367304 1.8466382 1.8658435 1.9019068 1.9059771 1.9904200 1.9959061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2223.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1206.172 Mflops Seclr4(Backtransform (CPU)) : 0.060 391.681 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.48148 0.50000 665 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3168750 -3.3167251 -3.3114184 -3.3112715 -3.3010592 -3.3010257 -1.6755680 -1.6750444 -0.7847992 -0.7830706 -0.5122426 -0.5091995 -0.4942706 -0.4919023 -0.3577669 -0.3547021 -0.1249492 -0.1204858 0.2235205 0.2260884 0.3273353 0.3326483 0.3774139 0.3800776 0.4099168 0.4131552 0.4256219 0.4305261 0.4500722 0.4581090 0.4625027 0.4665428 0.5100206 0.5147575 0.5307625 0.5337754 0.5910882 0.5918536 0.6401349 0.6432716 0.8731349 0.8738567 0.8824199 0.8844661 0.8920505 0.8921375 0.9039494 0.9041244 0.9094397 0.9103284 0.9190103 0.9217167 0.9252611 0.9255848 0.9502837 0.9560846 0.9898297 0.9924387 1.0076422 1.0111538 1.0926817 1.0927157 1.1654170 1.1741126 1.1775803 1.1844264 1.2961732 1.2980831 1.3043349 1.3241039 1.3915377 1.3980200 1.5002140 1.5093407 1.6128589 1.6337379 1.6915105 1.6921822 1.7099666 1.7159534 1.7576193 1.7608577 1.8304089 1.8326135 1.8444956 1.8655758 1.8969725 1.9007482 1.9870751 1.9884441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2191.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1068.400 Mflops Seclr4(Backtransform (CPU)) : 0.060 393.216 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.37037 0.37037 0.00000 666 MATRIX SIZE 1024 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3171318 -3.3163282 -3.3118094 -3.3110092 -3.3011324 -3.3009554 -1.6770086 -1.6741823 -0.7867073 -0.7772313 -0.5181865 -0.5017041 -0.5003227 -0.4867231 -0.3655801 -0.3487458 -0.1375014 -0.1133168 0.2351015 0.2381144 0.3162496 0.3337519 0.3756163 0.3964219 0.4003632 0.4010967 0.4133600 0.4219601 0.4273701 0.4594345 0.4681224 0.4866289 0.4944360 0.5199227 0.5308473 0.5389128 0.5981773 0.6158898 0.6311205 0.6520966 0.8675669 0.8703128 0.8743218 0.8823321 0.8914864 0.8933516 0.9009954 0.9015739 0.9049187 0.9084835 0.9155702 0.9203356 0.9218788 0.9285541 0.9289223 0.9342407 1.0033342 1.0050540 1.0472293 1.0520329 1.0932734 1.1066527 1.1215444 1.1504345 1.2043306 1.2268042 1.2559460 1.2634405 1.3340840 1.3977917 1.3994131 1.4201428 1.4226761 1.4625066 1.5282955 1.5771584 1.6353060 1.6642901 1.6978444 1.7346790 1.7729060 1.7794687 1.8194960 1.8790200 1.8911694 1.9030638 1.9379153 1.9487911 1.9857714 1.9900959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1065.634 Mflops Seclr4(Backtransform (CPU)) : 0.060 388.621 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.37037 0.08333 667 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171314 -3.3163282 -3.3118094 -3.3110087 -3.3011316 -3.3009530 -1.6770082 -1.6741823 -0.7867072 -0.7772299 -0.5182320 -0.5016646 -0.5003362 -0.4867164 -0.3655583 -0.3487407 -0.1374584 -0.1132994 0.2341766 0.2380944 0.3171137 0.3331707 0.3751888 0.3965445 0.4003314 0.4010565 0.4139973 0.4228259 0.4278610 0.4592707 0.4678232 0.4868001 0.4944084 0.5198471 0.5309906 0.5389232 0.5983140 0.6148943 0.6311128 0.6520060 0.8659238 0.8735015 0.8747122 0.8822105 0.8920297 0.8934390 0.9008985 0.9021769 0.9054408 0.9088963 0.9148804 0.9209397 0.9216931 0.9282326 0.9291575 0.9357801 1.0041722 1.0048105 1.0418245 1.0525379 1.0929495 1.1053981 1.1234054 1.1510882 1.2037043 1.2263050 1.2548592 1.2646860 1.3317988 1.3925941 1.3975082 1.4210346 1.4262051 1.4692462 1.5213022 1.5849662 1.6436175 1.6653376 1.7006622 1.7344061 1.7727009 1.7781198 1.8182794 1.8781573 1.8859222 1.9036392 1.9353067 1.9525732 1.9818137 1.9902546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2165.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1040.400 Mflops Seclr4(Backtransform (CPU)) : 0.060 390.150 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.37037 0.37037 0.16667 668 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171314 -3.3163279 -3.3118094 -3.3110093 -3.3011326 -3.3009532 -1.6770079 -1.6741827 -0.7867073 -0.7772270 -0.5183544 -0.5015604 -0.5003742 -0.4867001 -0.3655006 -0.3487264 -0.1373432 -0.1132529 0.2317739 0.2380400 0.3186019 0.3325698 0.3740733 0.3949090 0.4002613 0.4030582 0.4156737 0.4242043 0.4298350 0.4587753 0.4669916 0.4872229 0.4943579 0.5196489 0.5313284 0.5389206 0.5986825 0.6121938 0.6310772 0.6517320 0.8650049 0.8752823 0.8783798 0.8812447 0.8927427 0.8932984 0.9009104 0.9032574 0.9053069 0.9102110 0.9131534 0.9214681 0.9221440 0.9275984 0.9289491 0.9390143 1.0041392 1.0063601 1.0310085 1.0497273 1.0920632 1.1023435 1.1277957 1.1527417 1.2027990 1.2249547 1.2501865 1.2680621 1.3276721 1.3832914 1.3967702 1.4230004 1.4234710 1.4920304 1.5051900 1.6048749 1.6634455 1.6675920 1.7088165 1.7332942 1.7719152 1.7746571 1.8151477 1.8733985 1.8735848 1.9038125 1.9319803 1.9570681 1.9737332 1.9914528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1347.566 Mflops Seclr4(Backtransform (CPU)) : 0.070 334.414 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.37037 0.37037 0.25000 669 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171320 -3.3163278 -3.3118084 -3.3110101 -3.3011322 -3.3009533 -1.6770074 -1.6741833 -0.7867068 -0.7772238 -0.5185186 -0.5014204 -0.5004263 -0.4866772 -0.3654220 -0.3487071 -0.1371849 -0.1131897 0.2287475 0.2379656 0.3183621 0.3342665 0.3726572 0.3918553 0.4001880 0.4066354 0.4178645 0.4249014 0.4333293 0.4580103 0.4658613 0.4877698 0.4943594 0.5193770 0.5317158 0.5389272 0.5991869 0.6085436 0.6310298 0.6513260 0.8655193 0.8760933 0.8796727 0.8833000 0.8930882 0.8932604 0.9014956 0.9044192 0.9053033 0.9112725 0.9127008 0.9223675 0.9233733 0.9274530 0.9282458 0.9441271 1.0032189 1.0086406 1.0180879 1.0436756 1.0909625 1.0976858 1.1341727 1.1548494 1.2028531 1.2233345 1.2408358 1.2727031 1.3257434 1.3758561 1.3959342 1.4150528 1.4269910 1.4867394 1.5239275 1.6303135 1.6698559 1.6874149 1.7186648 1.7335470 1.7705935 1.7714111 1.8115982 1.8584903 1.8660635 1.9029675 1.9275138 1.9582920 1.9630806 1.9963610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2210.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1105.425 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.815 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.37037 0.33333 670 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171328 -3.3163277 -3.3118082 -3.3110097 -3.3011325 -3.3009542 -1.6770070 -1.6741838 -0.7867075 -0.7772197 -0.5186803 -0.5012842 -0.5004776 -0.4866546 -0.3653429 -0.3486871 -0.1370258 -0.1131277 0.2259566 0.2378908 0.3165137 0.3378574 0.3713465 0.3888128 0.4001412 0.4100141 0.4199740 0.4252278 0.4370820 0.4570869 0.4647124 0.4882888 0.4944458 0.5190972 0.5319867 0.5389418 0.5996962 0.6049170 0.6309785 0.6508821 0.8670405 0.8771530 0.8780435 0.8869245 0.8928233 0.8928607 0.9024106 0.9053021 0.9053379 0.9095912 0.9152205 0.9244779 0.9250108 0.9274851 0.9278255 0.9505594 1.0023224 1.0028403 1.0117121 1.0369278 1.0899642 1.0923253 1.1419421 1.1568534 1.2034347 1.2218511 1.2291390 1.2775408 1.3262490 1.3700066 1.3952311 1.4078602 1.4314187 1.4695977 1.5579610 1.6527940 1.6723635 1.7104897 1.7145992 1.7475204 1.7688348 1.7723905 1.8086048 1.8432423 1.8587734 1.9006932 1.9164827 1.9504188 1.9575296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2191.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 1008.208 Mflops Seclr4(Backtransform (CPU)) : 0.060 393.216 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.37037 0.37037 0.41667 671 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171335 -3.3163277 -3.3118087 -3.3110101 -3.3011331 -3.3009546 -1.6770067 -1.6741842 -0.7867075 -0.7772162 -0.5187971 -0.5011860 -0.5005156 -0.4866380 -0.3652852 -0.3486727 -0.1369085 -0.1130831 0.2240399 0.2378352 0.3147945 0.3410642 0.3704395 0.3865554 0.4001159 0.4122923 0.4214888 0.4254251 0.4399618 0.4562436 0.4638521 0.4886565 0.4945745 0.5188875 0.5320934 0.5389408 0.6000641 0.6022800 0.6309357 0.6505323 0.8687302 0.8762289 0.8780414 0.8893105 0.8923379 0.8923680 0.9027146 0.9054868 0.9059803 0.9083757 0.9161623 0.9253704 0.9263926 0.9273000 0.9305648 0.9570356 0.9921343 1.0016719 1.0097236 1.0327140 1.0881784 1.0892797 1.1492927 1.1582340 1.2029506 1.2198394 1.2208542 1.2812678 1.3274572 1.3660431 1.3947335 1.4032834 1.4370447 1.4554275 1.5884857 1.6581294 1.6808514 1.7039566 1.7281864 1.7668695 1.7670575 1.7787161 1.8064537 1.8303538 1.8538137 1.8879374 1.9080805 1.9392359 1.9565933 1.9998713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2303.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1096.755 Mflops Seclr4(Backtransform (CPU)) : 0.070 329.189 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.37037 0.50000 672 MATRIX SIZE 1012 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3171333 -3.3163260 -3.3118077 -3.3110098 -3.3011306 -3.3009535 -1.6770064 -1.6741843 -0.7867069 -0.7772149 -0.5188388 -0.5011497 -0.5005291 -0.4866310 -0.3652635 -0.3486666 -0.1368652 -0.1130660 0.2233617 0.2378157 0.3141386 0.3423238 0.3701204 0.3857127 0.4001118 0.4130865 0.4220465 0.4255074 0.4410721 0.4558804 0.4635380 0.4887982 0.4946534 0.5188135 0.5321105 0.5389540 0.6002067 0.6013236 0.6309255 0.6504135 0.8697851 0.8755114 0.8786334 0.8904162 0.8922318 0.8925783 0.9029943 0.9055579 0.9063305 0.9081421 0.9165168 0.9262104 0.9263384 0.9273584 0.9331336 0.9600383 0.9877886 1.0014777 1.0079523 1.0317391 1.0866461 1.0890879 1.1526403 1.1588063 1.2018563 1.2168277 1.2205476 1.2826986 1.3280278 1.3646259 1.3945577 1.4018298 1.4446356 1.4449061 1.6035085 1.6540984 1.6868500 1.6984355 1.7352568 1.7658951 1.7790890 1.7814291 1.8056674 1.8252588 1.8525280 1.8763383 1.9075412 1.9346907 1.9558563 1.9961802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2068.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1065.634 Mflops Seclr4(Backtransform (CPU)) : 0.060 388.621 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.37037 0.40741 0.00000 673 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171401 -3.3165580 -3.3115876 -3.3110073 -3.3011062 -3.3009787 -1.6762641 -1.6742145 -0.7874932 -0.7807465 -0.5164859 -0.5033851 -0.5001645 -0.4891290 -0.3613326 -0.3493040 -0.1319352 -0.1142178 0.2309881 0.2331740 0.3180921 0.3320189 0.3774248 0.3955061 0.4047457 0.4061987 0.4172670 0.4225583 0.4337269 0.4621634 0.4657694 0.4826100 0.4953296 0.5203628 0.5269096 0.5390640 0.5909130 0.6043446 0.6317690 0.6465632 0.8677914 0.8717029 0.8753186 0.8821035 0.8935059 0.8940379 0.9013690 0.9016745 0.9058380 0.9081475 0.9168938 0.9220115 0.9229055 0.9283998 0.9286996 0.9359469 0.9988823 1.0015726 1.0468526 1.0529007 1.0929996 1.1088415 1.1303341 1.1593561 1.1947241 1.2271668 1.2528178 1.2686081 1.3475960 1.4069399 1.4152075 1.4268272 1.4488568 1.4784050 1.5279868 1.5863644 1.6225317 1.6609067 1.6859817 1.7073434 1.7476753 1.7642993 1.8350446 1.8696441 1.8912025 1.8984255 1.9390352 1.9422120 1.9914325 1.9950436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2097.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1075.664 Mflops Seclr4(Backtransform (CPU)) : 0.060 387.096 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.40741 0.08333 674 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171397 -3.3165579 -3.3115877 -3.3110079 -3.3011060 -3.3009765 -1.6762637 -1.6742146 -0.7874929 -0.7807455 -0.5165250 -0.5033810 -0.5001543 -0.4891222 -0.3613105 -0.3492931 -0.1318932 -0.1141920 0.2301844 0.2330940 0.3186850 0.3314718 0.3771319 0.3946260 0.4056707 0.4064792 0.4176921 0.4238346 0.4339424 0.4619216 0.4655082 0.4827145 0.4953366 0.5203830 0.5269411 0.5390583 0.5909757 0.6034322 0.6317485 0.6464663 0.8672130 0.8730126 0.8760476 0.8821162 0.8937081 0.8942441 0.9012396 0.9024078 0.9058696 0.9085667 0.9163496 0.9222512 0.9229882 0.9281601 0.9287798 0.9370656 0.9985891 1.0023303 1.0426437 1.0517100 1.0923415 1.1076955 1.1320404 1.1602513 1.1945393 1.2267001 1.2537750 1.2699811 1.3442456 1.4058203 1.4098160 1.4267116 1.4491980 1.4878280 1.5207111 1.5931780 1.6312202 1.6615370 1.6896866 1.7074087 1.7478635 1.7633983 1.8331754 1.8681268 1.8896557 1.8960412 1.9333074 1.9470293 1.9870764 1.9975089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5878.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2074.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1205.800 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.059 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.37037 0.40741 0.16667 675 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171401 -3.3165580 -3.3115875 -3.3110083 -3.3011072 -3.3009770 -1.6762635 -1.6742148 -0.7874924 -0.7807429 -0.5166308 -0.5033733 -0.5001269 -0.4891052 -0.3612497 -0.3492633 -0.1317805 -0.1141232 0.2280830 0.2328632 0.3195574 0.3308012 0.3763783 0.3923564 0.4061657 0.4092978 0.4188631 0.4267696 0.4347662 0.4612065 0.4648056 0.4829405 0.4953742 0.5204171 0.5270133 0.5390561 0.5911448 0.6009221 0.6316780 0.6462058 0.8669163 0.8744472 0.8790130 0.8813148 0.8936311 0.8943323 0.9015212 0.9035606 0.9059116 0.9096863 0.9151189 0.9223196 0.9237744 0.9277925 0.9286422 0.9397251 0.9979253 1.0040634 1.0328645 1.0464921 1.0906691 1.1044757 1.1364391 1.1626878 1.1947825 1.2253465 1.2549909 1.2737409 1.3365819 1.3995284 1.4046070 1.4244028 1.4480603 1.5046116 1.5121770 1.6105323 1.6511722 1.6631330 1.7003716 1.7073788 1.7483192 1.7611243 1.8284196 1.8637443 1.8808818 1.8935278 1.9274385 1.9491962 1.9785236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1046.639 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.549 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.40741 0.25000 676 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171401 -3.3165579 -3.3115872 -3.3110082 -3.3011068 -3.3009767 -1.6762632 -1.6742152 -0.7874915 -0.7807389 -0.5167730 -0.5033666 -0.5000870 -0.4890816 -0.3611659 -0.3492222 -0.1316257 -0.1140290 0.2253948 0.2325396 0.3188879 0.3319015 0.3754345 0.3896210 0.4063285 0.4134511 0.4204549 0.4296851 0.4366642 0.4601339 0.4638505 0.4831775 0.4954981 0.5204278 0.5271035 0.5390599 0.5913766 0.5974563 0.6315948 0.6458445 0.8676110 0.8755421 0.8802771 0.8828718 0.8934935 0.8943077 0.9026769 0.9047457 0.9060814 0.9116739 0.9139141 0.9228123 0.9249159 0.9280739 0.9287033 0.9442634 0.9970470 1.0054226 1.0208727 1.0378961 1.0886037 1.0994483 1.1430442 1.1660663 1.1961862 1.2232310 1.2537237 1.2790732 1.3295237 1.3923317 1.4000126 1.4206159 1.4473017 1.4879857 1.5427393 1.6321868 1.6636947 1.6761296 1.7055410 1.7182265 1.7489568 1.7591742 1.8228828 1.8568282 1.8662825 1.8932984 1.9212426 1.9457203 1.9694684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2178.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1094.833 Mflops Seclr4(Backtransform (CPU)) : 0.070 331.997 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.40741 0.33333 677 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171407 -3.3165577 -3.3115870 -3.3110088 -3.3011070 -3.3009774 -1.6762628 -1.6742156 -0.7874907 -0.7807357 -0.5169128 -0.5033646 -0.5000450 -0.4890580 -0.3610828 -0.3491817 -0.1314701 -0.1139354 0.2228791 0.2322108 0.3169804 0.3343796 0.3745622 0.3871876 0.4064690 0.4172524 0.4220259 0.4317177 0.4394355 0.4589507 0.4628581 0.4833324 0.4957126 0.5203871 0.5271505 0.5390622 0.5915931 0.5939473 0.6315156 0.6454708 0.8690409 0.8763347 0.8791018 0.8859063 0.8931906 0.8938608 0.9032143 0.9053766 0.9065688 0.9113204 0.9149086 0.9240785 0.9256285 0.9277120 0.9310034 0.9504948 0.9955624 1.0019233 1.0120481 1.0287894 1.0867464 1.0939457 1.1510234 1.1692868 1.1980444 1.2203596 1.2494266 1.2847873 1.3257976 1.3868205 1.3948987 1.4166274 1.4475332 1.4744217 1.5742767 1.6512739 1.6659858 1.6961438 1.7029881 1.7396946 1.7498176 1.7611679 1.8181200 1.8476779 1.8511834 1.8948777 1.9091419 1.9377514 1.9624307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2257.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1080.110 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.815 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.40741 0.41667 678 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171410 -3.3165572 -3.3115862 -3.3110086 -3.3011069 -3.3009786 -1.6762626 -1.6742159 -0.7874902 -0.7807323 -0.5170137 -0.5033655 -0.5000129 -0.4890405 -0.3610214 -0.3491516 -0.1313555 -0.1138673 0.2211305 0.2319683 0.3153253 0.3365310 0.3739630 0.3855401 0.4065756 0.4197284 0.4231744 0.4331293 0.4417192 0.4580509 0.4620795 0.4833881 0.4959389 0.5203368 0.5271456 0.5390653 0.5913130 0.5917841 0.6314597 0.6451925 0.8705436 0.8764337 0.8786088 0.8880387 0.8927958 0.8931223 0.9036930 0.9056781 0.9072118 0.9105115 0.9159866 0.9250599 0.9260560 0.9274261 0.9361808 0.9572456 0.9900721 0.9971239 1.0068842 1.0237843 1.0855179 1.0898515 1.1582655 1.1715805 1.1994135 1.2171541 1.2449447 1.2894013 1.3246984 1.3833038 1.3910512 1.4132934 1.4481299 1.4659658 1.6009731 1.6626508 1.6695197 1.6881035 1.7186881 1.7454271 1.7648602 1.7689831 1.8150461 1.8346856 1.8439075 1.8893441 1.8996010 1.9293164 1.9572147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2165.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1263.343 Mflops Seclr4(Backtransform (CPU)) : 0.060 390.150 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.37037 0.40741 0.50000 679 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171409 -3.3165582 -3.3115860 -3.3110091 -3.3011073 -3.3009773 -1.6762625 -1.6742160 -0.7874899 -0.7807310 -0.5170505 -0.5033661 -0.5000007 -0.4890339 -0.3609991 -0.3491411 -0.1313134 -0.1138426 0.2205083 0.2318788 0.3147009 0.3373512 0.3737497 0.3849555 0.4066159 0.4205467 0.4235970 0.4337069 0.4425514 0.4577280 0.4617735 0.4834027 0.4960379 0.5203145 0.5271322 0.5390623 0.5903716 0.5918237 0.6314442 0.6450834 0.8713192 0.8760458 0.8785379 0.8888627 0.8927834 0.8929493 0.9039017 0.9057721 0.9074116 0.9100543 0.9162977 0.9253752 0.9264404 0.9268057 0.9391468 0.9606540 0.9858794 0.9962072 1.0037621 1.0229040 1.0850807 1.0883580 1.1614031 1.1724073 1.1998222 1.2155425 1.2431788 1.2912133 1.3245545 1.3820768 1.3896655 1.4119138 1.4484478 1.4631095 1.6127261 1.6665358 1.6748865 1.6775419 1.7267022 1.7439337 1.7712848 1.7786764 1.8141988 1.8285750 1.8411259 1.8783333 1.9024078 1.9249329 1.9547242 1.9970366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2050.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1056.241 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.749 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.37037 0.44444 0.00000 680 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171049 -3.3167535 -3.3113980 -3.3110471 -3.3010805 -3.3010022 -1.6756113 -1.6743690 -0.7876465 -0.7836106 -0.5142289 -0.5060222 -0.4986294 -0.4916607 -0.3577514 -0.3505338 -0.1268261 -0.1160100 0.2282221 0.2295249 0.3206902 0.3296414 0.3800937 0.3918336 0.4092551 0.4105048 0.4192435 0.4224423 0.4416876 0.4614342 0.4657081 0.4778323 0.4984615 0.5154331 0.5288573 0.5382611 0.5863773 0.5945951 0.6334628 0.6421481 0.8684601 0.8711381 0.8773050 0.8816018 0.8949857 0.8951557 0.9014017 0.9015716 0.9061884 0.9078229 0.9185652 0.9223773 0.9251565 0.9282356 0.9295077 0.9367368 0.9934291 0.9963181 1.0496341 1.0540496 1.0945142 1.1071565 1.1387553 1.1603123 1.1943419 1.2215111 1.2556283 1.2691040 1.3622246 1.4005363 1.4276855 1.4327555 1.4763450 1.5065095 1.5289350 1.5938365 1.6068802 1.6479139 1.6765894 1.6846679 1.7283126 1.7462257 1.8493278 1.8615706 1.8844514 1.8993773 1.9422923 1.9442738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1323.925 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.289 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.37037 0.44444 0.08333 681 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171055 -3.3167532 -3.3113979 -3.3110471 -3.3010801 -3.3010019 -1.6756110 -1.6743691 -0.7876460 -0.7836095 -0.5142615 -0.5060309 -0.4986176 -0.4916532 -0.3577293 -0.3505187 -0.1267853 -0.1159774 0.2275634 0.2293392 0.3210072 0.3292263 0.3797962 0.3910266 0.4100499 0.4111680 0.4195635 0.4237797 0.4418273 0.4612068 0.4654783 0.4777878 0.4985407 0.5155712 0.5287641 0.5382457 0.5862937 0.5938312 0.6334262 0.6420687 0.8684535 0.8718300 0.8779827 0.8817549 0.8947565 0.8952312 0.9014287 0.9024075 0.9063591 0.9081004 0.9182221 0.9222640 0.9252373 0.9282345 0.9295710 0.9375311 0.9932013 0.9970089 1.0458579 1.0518030 1.0937152 1.1062646 1.1402417 1.1612858 1.1944958 1.2212863 1.2575823 1.2707956 1.3582728 1.3984742 1.4221520 1.4333806 1.4769663 1.5119610 1.5255121 1.5995614 1.6141055 1.6486928 1.6805619 1.6859781 1.7288696 1.7457223 1.8472985 1.8607499 1.8831378 1.8967268 1.9366612 1.9465267 1.9968466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1007.334 Mflops Seclr4(Backtransform (CPU)) : 0.060 381.289 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.37037 0.44444 0.16667 682 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171057 -3.3167533 -3.3113976 -3.3110472 -3.3010806 -3.3010018 -1.6756108 -1.6743692 -0.7876448 -0.7836072 -0.5143489 -0.5060558 -0.4985862 -0.4916340 -0.3576689 -0.3504768 -0.1266733 -0.1158898 0.2258305 0.2288156 0.3213623 0.3286252 0.3790810 0.3891016 0.4107716 0.4141324 0.4206403 0.4270993 0.4422880 0.4605802 0.4648004 0.4776175 0.4987801 0.5159575 0.5284957 0.5382107 0.5860550 0.5917156 0.6333286 0.6418511 0.8688280 0.8731593 0.8798289 0.8814568 0.8943252 0.8952476 0.9022712 0.9037483 0.9065564 0.9090256 0.9172982 0.9220612 0.9256397 0.9281587 0.9301790 0.9398362 0.9928095 0.9985325 1.0365173 1.0446482 1.0915680 1.1032338 1.1445584 1.1645918 1.1950171 1.2203045 1.2623437 1.2755731 1.3482240 1.3926817 1.4137233 1.4308554 1.4773475 1.5080514 1.5381157 1.6124462 1.6317554 1.6509044 1.6897879 1.6920936 1.7307070 1.7444380 1.8426604 1.8581313 1.8785398 1.8896298 1.9291186 1.9442131 1.9888184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1046.639 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.549 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.44444 0.25000 683 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171057 -3.3167532 -3.3113977 -3.3110480 -3.3010808 -3.3010020 -1.6756106 -1.6743695 -0.7876432 -0.7836037 -0.5144670 -0.5060910 -0.4985437 -0.4916077 -0.3575864 -0.3504198 -0.1265197 -0.1157696 0.2235792 0.2280881 0.3205998 0.3290843 0.3782674 0.3869438 0.4113452 0.4178166 0.4225693 0.4312286 0.4431348 0.4597497 0.4637635 0.4772592 0.4991761 0.5165032 0.5280849 0.5381380 0.5857075 0.5887580 0.6331983 0.6415535 0.8697487 0.8743860 0.8808512 0.8823303 0.8939595 0.8948617 0.9033185 0.9047921 0.9070975 0.9105919 0.9163145 0.9220745 0.9260324 0.9278985 0.9323143 0.9438950 0.9923151 0.9998743 1.0243926 1.0338371 1.0887489 1.0983159 1.1513613 1.1701467 1.1954981 1.2182955 1.2676036 1.2823790 1.3363023 1.3843597 1.4064593 1.4256037 1.4774305 1.4979997 1.5634874 1.6251517 1.6507566 1.6584241 1.6952212 1.7095051 1.7342998 1.7437249 1.8374363 1.8525660 1.8679892 1.8836841 1.9207823 1.9360777 1.9811311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2165.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1141.084 Mflops Seclr4(Backtransform (CPU)) : 0.070 330.699 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.44444 0.33333 684 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171062 -3.3167530 -3.3113980 -3.3110477 -3.3010808 -3.3010025 -1.6756104 -1.6743697 -0.7876417 -0.7836003 -0.5145835 -0.5061270 -0.4985015 -0.4915817 -0.3575040 -0.3503628 -0.1263653 -0.1156498 0.2214379 0.2273560 0.3190413 0.3303522 0.3775774 0.3851611 0.4118614 0.4204362 0.4251968 0.4353353 0.4440990 0.4590962 0.4625020 0.4767194 0.4996612 0.5170699 0.5276149 0.5380618 0.5852758 0.5857754 0.6330746 0.6412582 0.8709978 0.8752630 0.8803296 0.8845767 0.8935845 0.8943638 0.9039911 0.9052542 0.9079463 0.9117407 0.9157925 0.9226719 0.9263216 0.9273938 0.9367098 0.9497701 0.9913440 0.9987492 1.0130542 1.0222104 1.0861469 1.0931315 1.1594911 1.1765744 1.1952834 1.2153549 1.2711859 1.2898045 1.3263853 1.3754289 1.4011584 1.4192974 1.4776406 1.4908061 1.5887904 1.6329836 1.6582537 1.6808749 1.6987816 1.7243082 1.7431242 1.7480313 1.8333227 1.8451944 1.8524638 1.8824903 1.9085678 1.9250574 1.9749461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2093.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1094.833 Mflops Seclr4(Backtransform (CPU)) : 0.050 464.795 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.44444 0.41667 685 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171067 -3.3167525 -3.3113982 -3.3110479 -3.3010808 -3.3010035 -1.6756104 -1.6743699 -0.7876407 -0.7835974 -0.5146677 -0.5061540 -0.4984710 -0.4915624 -0.3574437 -0.3503209 -0.1262520 -0.1155621 0.2199307 0.2268193 0.3177409 0.3314385 0.3771260 0.3840386 0.4122358 0.4217965 0.4273071 0.4390883 0.4442156 0.4591330 0.4611898 0.4761706 0.5000903 0.5175041 0.5272172 0.5379896 0.5833872 0.5850910 0.6329851 0.6410386 0.8722907 0.8755715 0.8799386 0.8860583 0.8930484 0.8937291 0.9045693 0.9056491 0.9085181 0.9115487 0.9162005 0.9232225 0.9264342 0.9270255 0.9428873 0.9567155 0.9882525 0.9938268 1.0052693 1.0151937 1.0843706 1.0893744 1.1666801 1.1822464 1.1941614 1.2121961 1.2723905 1.2960486 1.3205750 1.3681708 1.3980473 1.4141153 1.4779279 1.4869032 1.6074301 1.6359360 1.6672841 1.6940379 1.7036234 1.7247333 1.7572696 1.7625656 1.8311444 1.8369595 1.8389033 1.8834912 1.8946758 1.9146984 1.9696759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5113.056 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2105.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 948.116 Mflops Seclr4(Backtransform (CPU)) : 0.060 393.216 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.37037 0.44444 0.50000 686 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171070 -3.3167530 -3.3113984 -3.3110484 -3.3010815 -3.3010024 -1.6756103 -1.6743699 -0.7876402 -0.7835963 -0.5146987 -0.5061638 -0.4984593 -0.4915551 -0.3574218 -0.3503059 -0.1262105 -0.1155302 0.2193904 0.2266227 0.3172548 0.3318430 0.3769707 0.3836588 0.4123723 0.4222259 0.4280419 0.4414728 0.4432676 0.4598335 0.4601085 0.4759299 0.5002659 0.5176647 0.5270634 0.5379572 0.5825430 0.5849806 0.6329577 0.6409549 0.8728539 0.8755001 0.8799425 0.8864815 0.8931105 0.8934690 0.9046960 0.9056251 0.9087723 0.9113252 0.9164651 0.9235005 0.9265379 0.9266816 0.9463279 0.9604375 0.9849435 0.9914217 1.0017837 1.0138921 1.0837488 1.0880175 1.1697474 1.1848898 1.1931636 1.2106497 1.2724501 1.2986448 1.3187914 1.3653021 1.3970452 1.4121078 1.4780882 1.4856900 1.6142747 1.6364222 1.6741887 1.6904341 1.7131294 1.7212848 1.7623468 1.7734722 1.8300710 1.8318593 1.8345977 1.8790910 1.8940340 1.9085907 1.9670138 1.9962161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5775.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1066.163 Mflops Seclr4(Backtransform (CPU)) : 0.050 451.514 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.48148 0.00000 687 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170283 -3.3169106 -3.3112435 -3.3111264 -3.3010540 -3.3010277 -1.6750699 -1.6746538 -0.7870775 -0.7857346 -0.5116124 -0.5088208 -0.4965707 -0.4941917 -0.3547753 -0.3523696 -0.1223750 -0.1187374 0.2269956 0.2274256 0.3236908 0.3267749 0.3835892 0.3876466 0.4122164 0.4126762 0.4205220 0.4216358 0.4494483 0.4561805 0.4691504 0.4732492 0.5031370 0.5090217 0.5327051 0.5361313 0.5852279 0.5879713 0.6357673 0.6386221 0.8694247 0.8701729 0.8792575 0.8808934 0.8955898 0.8956094 0.9014131 0.9014829 0.9067539 0.9073413 0.9199239 0.9214758 0.9265142 0.9274572 0.9326740 0.9357406 0.9905555 0.9917058 1.0527401 1.0542386 1.0979960 1.1028510 1.1467313 1.1543000 1.2024059 1.2124250 1.2610284 1.2660532 1.3762743 1.3892271 1.4349497 1.4362535 1.4991618 1.5122426 1.5516947 1.5827213 1.6058572 1.6258606 1.6720627 1.6734032 1.7230321 1.7304374 1.8551086 1.8572048 1.8880796 1.8953839 1.9441782 1.9454187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2303.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1096.755 Mflops Seclr4(Backtransform (CPU)) : 0.050 450.623 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.37037 0.48148 0.08333 688 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170283 -3.3169110 -3.3112433 -3.3111258 -3.3010540 -3.3010277 -1.6750699 -1.6746538 -0.7870767 -0.7857336 -0.5116378 -0.5088386 -0.4965601 -0.4941827 -0.3547541 -0.3523509 -0.1223353 -0.1187006 0.2265009 0.2270963 0.3237376 0.3265696 0.3831702 0.3870355 0.4128673 0.4134405 0.4211514 0.4227722 0.4495047 0.4561108 0.4688948 0.4730645 0.5032673 0.5091745 0.5326164 0.5360859 0.5849271 0.5874256 0.6357167 0.6385582 0.8696467 0.8706995 0.8796791 0.8809038 0.8953348 0.8955888 0.9017761 0.9021701 0.9070066 0.9074727 0.9196895 0.9214365 0.9266357 0.9274943 0.9329859 0.9363109 0.9906354 0.9921386 1.0492147 1.0512532 1.0972499 1.1021203 1.1479976 1.1553871 1.2026848 1.2125519 1.2631860 1.2680802 1.3724569 1.3861132 1.4309656 1.4352791 1.4997864 1.5119885 1.5557758 1.5884334 1.6091522 1.6275894 1.6757333 1.6762536 1.7235738 1.7304683 1.8537726 1.8567557 1.8858062 1.8929175 1.9405886 1.9442567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1873.275 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1081.681 Mflops Seclr4(Backtransform (CPU)) : 0.050 448.844 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.48148 0.16667 689 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170288 -3.3169107 -3.3112429 -3.3111258 -3.3010537 -3.3010274 -1.6750698 -1.6746539 -0.7870748 -0.7857312 -0.5117058 -0.5088863 -0.4965330 -0.4941599 -0.3546974 -0.3523000 -0.1222260 -0.1185989 0.2251804 0.2261942 0.3236715 0.3261798 0.3821971 0.3856097 0.4139752 0.4154637 0.4232724 0.4258313 0.4497039 0.4559419 0.4681244 0.4725004 0.5036569 0.5096190 0.5323551 0.5359359 0.5840928 0.5859010 0.6355837 0.6383879 0.8705171 0.8717789 0.8805572 0.8812082 0.8950132 0.8953588 0.9028424 0.9034949 0.9073898 0.9082463 0.9193295 0.9210970 0.9268691 0.9276244 0.9345454 0.9381513 0.9909150 0.9931908 1.0401012 1.0428277 1.0948635 1.0994252 1.1521648 1.1592428 1.2030693 1.2123687 1.2690913 1.2737534 1.3622786 1.3776124 1.4238978 1.4304986 1.5007238 1.5103062 1.5686545 1.5999840 1.6199806 1.6325672 1.6841232 1.6863722 1.7255453 1.7308067 1.8506655 1.8548593 1.8794928 1.8859060 1.9330528 1.9384243 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5775.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2079.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1066.163 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.538 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.48148 0.25000 690 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170290 -3.3169107 -3.3112432 -3.3111259 -3.3010540 -3.3010278 -1.6750698 -1.6746540 -0.7870724 -0.7857283 -0.5117980 -0.5089513 -0.4964964 -0.4941291 -0.3546202 -0.3522311 -0.1220766 -0.1184602 0.2234317 0.2249711 0.3231145 0.3260561 0.3811597 0.3840755 0.4151005 0.4174838 0.4267462 0.4299641 0.4501559 0.4558447 0.4668779 0.4715404 0.5042549 0.5102727 0.5319441 0.5356967 0.5829056 0.5837622 0.6354066 0.6381555 0.8716632 0.8730644 0.8813510 0.8818404 0.8944846 0.8949039 0.9039821 0.9045912 0.9082549 0.9095111 0.9187590 0.9207733 0.9269041 0.9274725 0.9374544 0.9416979 0.9912306 0.9942366 1.0277510 1.0308072 1.0912921 1.0950724 1.1590335 1.1658889 1.2026565 1.2111227 1.2773509 1.2820078 1.3485708 1.3656808 1.4168353 1.4237869 1.5013721 1.5079069 1.5855744 1.6080393 1.6389540 1.6424845 1.6943909 1.7009796 1.7303890 1.7330569 1.8470924 1.8515881 1.8690602 1.8763114 1.9230000 1.9282437 1.9971564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2093.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1103.321 Mflops Seclr4(Backtransform (CPU)) : 0.060 387.329 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.48148 0.33333 691 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170293 -3.3169111 -3.3112440 -3.3111270 -3.3010547 -3.3010282 -1.6750698 -1.6746541 -0.7870703 -0.7857254 -0.5118898 -0.5090165 -0.4964605 -0.4940991 -0.3545429 -0.3521624 -0.1219267 -0.1183216 0.2217371 0.2237625 0.3222553 0.3261709 0.3803456 0.3828699 0.4160758 0.4190059 0.4303915 0.4340871 0.4508953 0.4561113 0.4652690 0.4702527 0.5049351 0.5109935 0.5314648 0.5354076 0.5814959 0.5817215 0.6352333 0.6379254 0.8726917 0.8740630 0.8814994 0.8829868 0.8939433 0.8942854 0.9046130 0.9050896 0.9092325 0.9106150 0.9182038 0.9205700 0.9266459 0.9269736 0.9425761 0.9472469 0.9909017 0.9940349 1.0149932 1.0178859 1.0877845 1.0906235 1.1672502 1.1739340 1.2008814 1.2086869 1.2866580 1.2915088 1.3340956 1.3525569 1.4112018 1.4172926 1.5018746 1.5060184 1.5989992 1.6119110 1.6549456 1.6646083 1.7014607 1.7109012 1.7410839 1.7419854 1.8440332 1.8465665 1.8559027 1.8685919 1.9105779 1.9159659 1.9893925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4011.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2123.935 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 1017.095 Mflops Seclr4(Backtransform (CPU)) : 0.070 339.020 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.37037 0.48148 0.41667 692 MATRIX SIZE 1027 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170297 -3.3169116 -3.3112445 -3.3111275 -3.3010551 -3.3010292 -1.6750698 -1.6746542 -0.7870687 -0.7857232 -0.5119564 -0.5090643 -0.4964347 -0.4940769 -0.3544866 -0.3521122 -0.1218169 -0.1182199 0.2205279 0.2228875 0.3215584 0.3262859 0.3798516 0.3821459 0.4167518 0.4199740 0.4329034 0.4371848 0.4516637 0.4569365 0.4636307 0.4689551 0.5055045 0.5115739 0.5310569 0.5351575 0.5798538 0.5807610 0.6351097 0.6377544 0.8735389 0.8745511 0.8816127 0.8837396 0.8932991 0.8937754 0.9051561 0.9054142 0.9097880 0.9110652 0.9183526 0.9208664 0.9264836 0.9267159 0.9492672 0.9541900 0.9883738 0.9907081 1.0056928 1.0088987 1.0853495 1.0874741 1.1745636 1.1815605 1.1978656 1.2056984 1.2962593 1.3006791 1.3207696 1.3407311 1.4076942 1.4126650 1.5022889 1.5048976 1.6062061 1.6133043 1.6717882 1.6853962 1.7022121 1.7109119 1.7544181 1.7578258 1.8375283 1.8382727 1.8490832 1.8667936 1.8981426 1.9042711 1.9819349 1.9924703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1030 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1030 128 allocate hpanel 1.0 MB dimensions 1030 128 allocate spanelus 1.0 MB dimensions 1030 128 allocate slen 1.0 MB dimensions 1030 128 allocate x2 1.0 MB dimensions 1030 128 allocate legendre 13.1 MB dimensions 1030 13 128 allocate al,bl (row) 0.3 MB dimensions 1030 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1030 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5203.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2230.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1289.353 Mflops Seclr4(Backtransform (CPU)) : 0.070 341.004 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.37037 0.48148 0.50000 693 MATRIX SIZE 1030 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170304 -3.3169111 -3.3112452 -3.3111275 -3.3010552 -3.3010298 -1.6750698 -1.6746542 -0.7870682 -0.7857227 -0.5119813 -0.5090818 -0.4964251 -0.4940694 -0.3544658 -0.3520938 -0.1217767 -0.1181825 0.2200914 0.2225687 0.3212986 0.3263255 0.3796884 0.3819083 0.4169957 0.4203113 0.4337509 0.4383566 0.4520000 0.4575462 0.4628103 0.4683530 0.5057314 0.5117942 0.5308923 0.5350584 0.5792288 0.5804110 0.6350624 0.6376946 0.8738662 0.8746155 0.8816912 0.8839861 0.8931756 0.8932763 0.9052271 0.9055281 0.9100026 0.9109864 0.9183427 0.9210288 0.9264400 0.9264577 0.9531023 0.9580908 0.9853779 0.9875966 1.0026059 1.0066348 1.0844918 1.0863563 1.1777577 1.1855759 1.1954926 1.2040491 1.3035047 1.3054089 1.3121417 1.3350294 1.4065204 1.4109748 1.5024897 1.5045111 1.6084802 1.6135168 1.6809981 1.6959030 1.6999678 1.7075368 1.7609634 1.7664859 1.8322539 1.8325580 1.8495996 1.8674904 1.8929650 1.8978594 1.9781405 1.9873068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2191.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 1203.072 Mflops Seclr4(Backtransform (CPU)) : 0.070 337.042 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.40741 0.40741 0.00000 694 MATRIX SIZE 1024 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3171843 -3.3167624 -3.3113914 -3.3109720 -3.3010880 -3.3009955 -1.6756260 -1.6741396 -0.7885982 -0.7837899 -0.5150487 -0.5029258 -0.5021297 -0.4915021 -0.3576611 -0.3490836 -0.1272717 -0.1143036 0.2269146 0.2285961 0.3194831 0.3308480 0.3778563 0.3922062 0.4104554 0.4132496 0.4236487 0.4237951 0.4369194 0.4635700 0.4648042 0.4812162 0.4945554 0.5205765 0.5244820 0.5397953 0.5820260 0.5924483 0.6304856 0.6412491 0.8681451 0.8735945 0.8751728 0.8820457 0.8944185 0.8948877 0.9020425 0.9022860 0.9056896 0.9078035 0.9176142 0.9230600 0.9231018 0.9288043 0.9295985 0.9373706 0.9940531 0.9989592 1.0487680 1.0528023 1.0907465 1.1099076 1.1390761 1.1730037 1.1835219 1.2316715 1.2451726 1.2703488 1.3630226 1.4271670 1.4381733 1.4435682 1.4677002 1.4780842 1.5274972 1.5930040 1.6118049 1.6575262 1.6796639 1.6820864 1.7180607 1.7475233 1.8558508 1.8633267 1.8771815 1.9017559 1.9341347 1.9390102 1.9913644 1.9947455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1753.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1023.720 Mflops Seclr4(Backtransform (CPU)) : 0.050 465.430 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.40741 0.40741 0.08333 695 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171841 -3.3167624 -3.3113912 -3.3109715 -3.3010869 -3.3009937 -1.6756256 -1.6741397 -0.7885975 -0.7837888 -0.5150826 -0.5029402 -0.5021097 -0.4914969 -0.3576363 -0.3490666 -0.1272308 -0.1142723 0.2262589 0.2285054 0.3197285 0.3301573 0.3777749 0.3914453 0.4118180 0.4132547 0.4241209 0.4251400 0.4370452 0.4632804 0.4645575 0.4814245 0.4944506 0.5206276 0.5244108 0.5398128 0.5820711 0.5916186 0.6304851 0.6411799 0.8681906 0.8738724 0.8763717 0.8821577 0.8946496 0.8951384 0.9021189 0.9031419 0.9061202 0.9082220 0.9174061 0.9231233 0.9235344 0.9287645 0.9296514 0.9385068 0.9938793 0.9994703 1.0443761 1.0510949 1.0898115 1.1083411 1.1410711 1.1742018 1.1842868 1.2314735 1.2473250 1.2717247 1.3593773 1.4236764 1.4383349 1.4426776 1.4536651 1.4980321 1.5198858 1.5982586 1.6213681 1.6577710 1.6811867 1.6861308 1.7182841 1.7469170 1.8523937 1.8635125 1.8767762 1.8991260 1.9295741 1.9421906 1.9870623 1.9993424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1840.453 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1070.138 Mflops Seclr4(Backtransform (CPU)) : 0.060 387.329 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.40741 0.40741 0.16667 696 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171844 -3.3167626 -3.3113913 -3.3109725 -3.3010886 -3.3009941 -1.6756255 -1.6741399 -0.7885963 -0.7837861 -0.5151747 -0.5029823 -0.5020584 -0.4914843 -0.3575685 -0.3490208 -0.1271209 -0.1141885 0.2245148 0.2282557 0.3197555 0.3289999 0.3775589 0.3896365 0.4132604 0.4154382 0.4250084 0.4288172 0.4375536 0.4624944 0.4638076 0.4819357 0.4941432 0.5207399 0.5242233 0.5398065 0.5822011 0.5893237 0.6304639 0.6409889 0.8684322 0.8743468 0.8791104 0.8814166 0.8944360 0.8949303 0.9025591 0.9044445 0.9060455 0.9093892 0.9162730 0.9229454 0.9240966 0.9284674 0.9298717 0.9408837 0.9934185 1.0006072 1.0343681 1.0442822 1.0873366 1.1041121 1.1461385 1.1771976 1.1871025 1.2310090 1.2520272 1.2756684 1.3500310 1.4164391 1.4376883 1.4394781 1.4404046 1.5047007 1.5269570 1.6107941 1.6427165 1.6583230 1.6859697 1.6974460 1.7187293 1.7455154 1.8451040 1.8596764 1.8743001 1.8922444 1.9234648 1.9438598 1.9791664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1038.886 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.549 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.40741 0.40741 0.25000 697 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171840 -3.3167623 -3.3113908 -3.3109720 -3.3010883 -3.3009941 -1.6756252 -1.6741402 -0.7885943 -0.7837818 -0.5152986 -0.5030390 -0.5019893 -0.4914665 -0.3574745 -0.3489579 -0.1269699 -0.1140733 0.2222416 0.2279168 0.3182803 0.3290898 0.3772764 0.3876671 0.4132766 0.4200899 0.4262443 0.4329140 0.4390491 0.4614291 0.4625998 0.4826036 0.4937026 0.5208679 0.5239663 0.5398180 0.5823817 0.5861248 0.6304425 0.6407327 0.8694450 0.8754625 0.8804078 0.8823685 0.8943317 0.8947379 0.9037183 0.9057843 0.9063856 0.9118282 0.9148755 0.9234527 0.9249329 0.9283942 0.9314313 0.9451736 0.9927890 1.0011621 1.0223485 1.0335299 1.0842761 1.0981528 1.1534251 1.1808854 1.1917286 1.2304264 1.2560571 1.2818804 1.3389741 1.4096615 1.4275962 1.4314239 1.4403760 1.4912867 1.5582703 1.6242810 1.6591778 1.6671153 1.6931185 1.7158117 1.7193490 1.7451306 1.8380261 1.8527277 1.8664807 1.8869264 1.9170008 1.9422275 1.9692627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3941.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2128.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1212.914 Mflops Seclr4(Backtransform (CPU)) : 0.060 386.572 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.40741 0.40741 0.33333 698 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171848 -3.3167624 -3.3113911 -3.3109716 -3.3010886 -3.3009946 -1.6756250 -1.6741404 -0.7885930 -0.7837775 -0.5154209 -0.5030951 -0.5019225 -0.4914492 -0.3573808 -0.3488951 -0.1268184 -0.1139590 0.2200767 0.2275781 0.3158824 0.3302100 0.3770045 0.3861137 0.4132917 0.4242477 0.4275124 0.4358383 0.4420744 0.4603493 0.4610612 0.4832392 0.4932139 0.5209490 0.5236934 0.5398333 0.5825593 0.5828358 0.6304110 0.6404740 0.8705854 0.8764002 0.8791751 0.8850480 0.8941512 0.8941717 0.9044716 0.9065182 0.9067766 0.9133594 0.9140528 0.9239587 0.9256468 0.9281033 0.9351553 0.9510661 0.9921263 0.9971660 1.0125896 1.0221715 1.0814881 1.0921682 1.1616735 1.1841445 1.1964088 1.2298336 1.2570172 1.2892542 1.3301084 1.4045990 1.4183066 1.4212901 1.4410454 1.4831330 1.5885717 1.6334914 1.6607541 1.6896794 1.6970062 1.7197715 1.7404905 1.7495308 1.8322502 1.8445637 1.8521034 1.8880166 1.9057095 1.9373800 1.9586803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2134.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1070.138 Mflops Seclr4(Backtransform (CPU)) : 0.070 331.997 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.40741 0.40741 0.41667 699 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171844 -3.3167620 -3.3113908 -3.3109718 -3.3010891 -3.3009961 -1.6756249 -1.6741407 -0.7885917 -0.7837744 -0.5155100 -0.5031367 -0.5018742 -0.4914365 -0.3573117 -0.3488493 -0.1267068 -0.1138749 0.2185533 0.2273312 0.3139639 0.3312363 0.3768112 0.3851892 0.4132967 0.4267756 0.4284679 0.4378865 0.4450767 0.4595436 0.4595980 0.4836832 0.4928335 0.5209692 0.5234919 0.5398364 0.5803700 0.5826857 0.6303924 0.6402795 0.8718546 0.8772635 0.8780391 0.8867966 0.8934898 0.8936076 0.9047132 0.9068416 0.9076229 0.9123274 0.9152690 0.9245916 0.9260436 0.9278250 0.9411880 0.9578775 0.9882181 0.9916391 1.0042497 1.0168740 1.0795948 1.0878755 1.1686253 1.1862821 1.1996868 1.2294440 1.2553504 1.2957062 1.3252458 1.4015476 1.4118193 1.4123410 1.4415672 1.4794177 1.6131853 1.6371029 1.6638130 1.6931881 1.7066692 1.7193812 1.7586616 1.7668761 1.8289553 1.8376901 1.8377130 1.8877231 1.8951426 1.9295952 1.9501236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1883.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 1001.158 Mflops Seclr4(Backtransform (CPU)) : 0.060 393.216 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.40741 0.40741 0.50000 700 MATRIX SIZE 1024 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3171841 -3.3167626 -3.3113909 -3.3109728 -3.3010906 -3.3009943 -1.6756248 -1.6741408 -0.7885915 -0.7837729 -0.5155423 -0.5031519 -0.5018563 -0.4914320 -0.3572864 -0.3488331 -0.1266659 -0.1138447 0.2180087 0.2272400 0.3132538 0.3316243 0.3767378 0.3848879 0.4133025 0.4275431 0.4288220 0.4387796 0.4462740 0.4589471 0.4592448 0.4838513 0.4926780 0.5209718 0.5234203 0.5398305 0.5794553 0.5827312 0.6303890 0.6402040 0.8723439 0.8774456 0.8775192 0.8872460 0.8934424 0.8935373 0.9049124 0.9070338 0.9078271 0.9118144 0.9154911 0.9246733 0.9266463 0.9269824 0.9446511 0.9615529 0.9833788 0.9914503 0.9993046 1.0162649 1.0789317 1.0863322 1.1714361 1.1869877 1.2008374 1.2293220 1.2541671 1.2983855 1.3238404 1.4005031 1.4078911 1.4103316 1.4417537 1.4783872 1.6241472 1.6368156 1.6666731 1.6886483 1.7148954 1.7173629 1.7639512 1.7804747 1.8279625 1.8312166 1.8350397 1.8768924 1.9006220 1.9233910 1.9467345 1.9986191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1064.304 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.40741 0.44444 0.00000 701 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171845 -3.3169292 -3.3112297 -3.3109758 -3.3010678 -3.3010133 -1.6750839 -1.6741829 -0.7890897 -0.7862113 -0.5130183 -0.5052690 -0.5008435 -0.4939973 -0.3546930 -0.3495535 -0.1231198 -0.1152076 0.2241769 0.2252198 0.3216549 0.3291025 0.3791916 0.3884484 0.4152713 0.4186449 0.4242168 0.4268495 0.4425281 0.4601391 0.4675032 0.4779551 0.4971674 0.5146449 0.5287149 0.5396533 0.5757655 0.5820138 0.6308390 0.6372478 0.8692834 0.8724848 0.8777686 0.8819685 0.8952065 0.8959630 0.9027557 0.9028269 0.9063816 0.9077766 0.9194072 0.9228701 0.9248613 0.9284307 0.9325092 0.9386699 0.9894791 0.9936351 1.0522754 1.0539324 1.0908496 1.1065291 1.1472887 1.1709484 1.1895170 1.2273327 1.2466868 1.2678193 1.3800910 1.4258802 1.4542471 1.4553884 1.4919696 1.5016392 1.5261796 1.5942779 1.5975545 1.6465964 1.6645404 1.6703271 1.6993166 1.7280575 1.8572816 1.8626482 1.8778867 1.9032398 1.9347071 1.9435143 1.9958467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1223.016 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.40741 0.44444 0.08333 702 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171846 -3.3169294 -3.3112297 -3.3109762 -3.3010687 -3.3010114 -1.6750836 -1.6741830 -0.7890889 -0.7862102 -0.5130470 -0.5052801 -0.5008365 -0.4939932 -0.3546671 -0.3495323 -0.1230791 -0.1151726 0.2236679 0.2250764 0.3215663 0.3283891 0.3791749 0.3879049 0.4166993 0.4187960 0.4256621 0.4270990 0.4426066 0.4599071 0.4672698 0.4780831 0.4970735 0.5146465 0.5286307 0.5396408 0.5757256 0.5813405 0.6308352 0.6372013 0.8694660 0.8727770 0.8783199 0.8820143 0.8953603 0.8957407 0.9027687 0.9036287 0.9064788 0.9078902 0.9190873 0.9227180 0.9250896 0.9283840 0.9327358 0.9394430 0.9893710 0.9940155 1.0476798 1.0516543 1.0896987 1.1048804 1.1493896 1.1724685 1.1907982 1.2278685 1.2489585 1.2694122 1.3761458 1.4235115 1.4482432 1.4551706 1.4816792 1.5193354 1.5205674 1.5973936 1.6066127 1.6468278 1.6668669 1.6751023 1.7003978 1.7278237 1.8543246 1.8621438 1.8763012 1.9009018 1.9321027 1.9437675 1.9922632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2050.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1072.491 Mflops Seclr4(Backtransform (CPU)) : 0.070 327.464 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.40741 0.44444 0.16667 703 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171845 -3.3169295 -3.3112296 -3.3109764 -3.3010694 -3.3010114 -1.6750835 -1.6741831 -0.7890871 -0.7862073 -0.5131238 -0.5053109 -0.5008186 -0.4939831 -0.3545960 -0.3494746 -0.1229695 -0.1150761 0.2223058 0.2246834 0.3208949 0.3269513 0.3791576 0.3866876 0.4188373 0.4206785 0.4276957 0.4296436 0.4429275 0.4592736 0.4665514 0.4783727 0.4968143 0.5146490 0.5283956 0.5396155 0.5756182 0.5794740 0.6308143 0.6370775 0.8701715 0.8735927 0.8798965 0.8815748 0.8951667 0.8955836 0.9037852 0.9049749 0.9066664 0.9089546 0.9180086 0.9225867 0.9254165 0.9282445 0.9336130 0.9416961 0.9890754 0.9949537 1.0374364 1.0433367 1.0866287 1.1003626 1.1549382 1.1770923 1.1939674 1.2285732 1.2552745 1.2741619 1.3655069 1.4171280 1.4373637 1.4500941 1.4745197 1.5096895 1.5467770 1.6032925 1.6275233 1.6472570 1.6756308 1.6857054 1.7048160 1.7275992 1.8479795 1.8601381 1.8712280 1.8945648 1.9266604 1.9424494 1.9855867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2091.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1064.304 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.40741 0.44444 0.25000 704 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171848 -3.3169291 -3.3112296 -3.3109764 -3.3010690 -3.3010123 -1.6750833 -1.6741833 -0.7890844 -0.7862033 -0.5132277 -0.5053539 -0.5007941 -0.4939689 -0.3544988 -0.3493960 -0.1228192 -0.1149441 0.2205022 0.2241462 0.3189949 0.3261114 0.3791791 0.3854954 0.4190661 0.4252276 0.4289542 0.4346768 0.4437773 0.4584288 0.4653269 0.4786768 0.4964430 0.5146575 0.5280473 0.5395832 0.5754597 0.5768504 0.6307822 0.6369113 0.8711087 0.8745973 0.8808665 0.8819889 0.8948904 0.8952959 0.9046619 0.9061451 0.9072206 0.9109080 0.9169386 0.9225173 0.9258762 0.9281220 0.9360305 0.9456377 0.9886714 0.9956142 1.0246779 1.0308216 1.0827779 1.0942461 1.1627309 1.1837215 1.1974805 1.2286642 1.2637691 1.2818323 1.3511657 1.4077392 1.4268168 1.4403827 1.4714279 1.5026916 1.5749867 1.6087189 1.6482156 1.6513685 1.6866731 1.6966248 1.7174727 1.7299637 1.8410253 1.8556436 1.8631070 1.8861682 1.9196989 1.9379031 1.9775854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2062.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1054.508 Mflops Seclr4(Backtransform (CPU)) : 0.070 328.756 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.40741 0.44444 0.33333 705 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171848 -3.3169295 -3.3112299 -3.3109762 -3.3010693 -3.3010123 -1.6750832 -1.6741834 -0.7890820 -0.7861992 -0.5133307 -0.5053976 -0.5007700 -0.4939551 -0.3544014 -0.3493174 -0.1226681 -0.1148126 0.2187569 0.2236104 0.3165496 0.3259314 0.3792351 0.3846962 0.4192132 0.4280262 0.4314530 0.4395733 0.4454514 0.4576362 0.4636476 0.4788379 0.4960413 0.5146641 0.5276807 0.5395414 0.5741135 0.5753156 0.6307495 0.6367432 0.8722388 0.8756681 0.8800942 0.8838392 0.8946287 0.8948933 0.9054083 0.9065874 0.9082437 0.9126502 0.9160085 0.9225953 0.9263748 0.9279087 0.9407119 0.9513777 0.9881306 0.9938103 1.0128885 1.0172953 1.0792655 1.0883836 1.1710824 1.1904656 1.2000142 1.2282078 1.2722108 1.2914638 1.3365354 1.3958178 1.4195339 1.4297882 1.4705353 1.4993181 1.5991645 1.6134506 1.6509328 1.6726430 1.6927466 1.7018131 1.7382541 1.7421811 1.8354304 1.8485688 1.8529106 1.8812107 1.9091879 1.9298597 1.9695740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4487.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2243.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 976.772 Mflops Seclr4(Backtransform (CPU)) : 0.060 389.607 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.40741 0.44444 0.41667 706 MATRIX SIZE 1025 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171854 -3.3169293 -3.3112310 -3.3109762 -3.3010697 -3.3010139 -1.6750832 -1.6741836 -0.7890807 -0.7861962 -0.5134060 -0.5054301 -0.5007529 -0.4939455 -0.3543302 -0.3492597 -0.1225573 -0.1147165 0.2175131 0.2232179 0.3146871 0.3259247 0.3792865 0.3843052 0.4193042 0.4290150 0.4336758 0.4437552 0.4470816 0.4572269 0.4618647 0.4788157 0.4957253 0.5146654 0.5273903 0.5394997 0.5720524 0.5751874 0.6307193 0.6366206 0.8731374 0.8762936 0.8794242 0.8849576 0.8939395 0.8943548 0.9056183 0.9069881 0.9088364 0.9130611 0.9154984 0.9226885 0.9265240 0.9275441 0.9472242 0.9581308 0.9861556 0.9883767 1.0025216 1.0099174 1.0768506 1.0842899 1.1777264 1.1958024 1.2008573 1.2276013 1.2788888 1.3005846 1.3250055 1.3843398 1.4160557 1.4219337 1.4704303 1.4979461 1.6095665 1.6215120 1.6571429 1.6859408 1.6947666 1.7014662 1.7541866 1.7663289 1.8316659 1.8375983 1.8452722 1.8817856 1.8964084 1.9187718 1.9627446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2134.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1078.245 Mflops Seclr4(Backtransform (CPU)) : 0.060 387.329 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.40741 0.44444 0.50000 707 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171852 -3.3169290 -3.3112306 -3.3109766 -3.3010699 -3.3010123 -1.6750831 -1.6741836 -0.7890799 -0.7861946 -0.5134331 -0.5054419 -0.5007457 -0.4939412 -0.3543039 -0.3492389 -0.1225166 -0.1146810 0.2170653 0.2230747 0.3140084 0.3259311 0.3793070 0.3841980 0.4193384 0.4293044 0.4343692 0.4463480 0.4469241 0.4572311 0.4609738 0.4787780 0.4956122 0.5146679 0.5272909 0.5394804 0.5712847 0.5751445 0.6307169 0.6365739 0.8736823 0.8764520 0.8792566 0.8854458 0.8940558 0.8942813 0.9058224 0.9072113 0.9092054 0.9130527 0.9156336 0.9231515 0.9268117 0.9272171 0.9512058 0.9620261 0.9820227 0.9872283 0.9972087 1.0088392 1.0760038 1.0828390 1.1803224 1.1984392 1.2003752 1.2273664 1.2817030 1.3046976 1.3203756 1.3792850 1.4154765 1.4187584 1.4704688 1.4975999 1.6110626 1.6256801 1.6621430 1.6909561 1.6911725 1.7032392 1.7615653 1.7790687 1.8301454 1.8316184 1.8430751 1.8783228 1.8963858 1.9104412 1.9598236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5740.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2152.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1275.758 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.778 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.40741 0.48148 0.00000 708 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171414 -3.3170562 -3.3111055 -3.3110207 -3.3010490 -3.3010309 -1.6746561 -1.6743541 -0.7888806 -0.7879227 -0.5105892 -0.5079482 -0.4988294 -0.4964897 -0.3523706 -0.3506586 -0.1196504 -0.1169907 0.2229389 0.2232905 0.3242215 0.3268149 0.3815493 0.3847521 0.4188072 0.4205328 0.4254116 0.4269760 0.4491781 0.4552763 0.4706003 0.4741615 0.5020016 0.5081187 0.5337328 0.5377525 0.5731047 0.5751064 0.6321740 0.6342912 0.8703191 0.8711584 0.8798684 0.8811539 0.8960300 0.8961828 0.9029909 0.9031363 0.9067471 0.9073173 0.9206606 0.9221465 0.9265026 0.9276484 0.9361199 0.9383856 0.9872137 0.9888244 1.0547083 1.0549979 1.0942796 1.1003928 1.1549277 1.1625226 1.2033064 1.2162431 1.2542879 1.2619641 1.3970206 1.4129385 1.4626261 1.4627096 1.5119467 1.5220582 1.5363533 1.5697822 1.6044767 1.6255219 1.6584432 1.6594789 1.7006489 1.7109996 1.8537773 1.8557747 1.8917696 1.9003833 1.9389213 1.9428790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2198.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1059.861 Mflops Seclr4(Backtransform (CPU)) : 0.050 449.733 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.40741 0.48148 0.08333 709 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171415 -3.3170558 -3.3111055 -3.3110208 -3.3010496 -3.3010303 -1.6746558 -1.6743541 -0.7888797 -0.7879214 -0.5106120 -0.5079646 -0.4988245 -0.4964858 -0.3523447 -0.3506343 -0.1196109 -0.1169526 0.2225742 0.2230530 0.3238421 0.3262161 0.3814450 0.3844496 0.4201679 0.4214336 0.4261676 0.4272829 0.4491760 0.4551555 0.4704387 0.4741387 0.5019532 0.5080966 0.5336485 0.5377029 0.5728965 0.5746549 0.6321596 0.6342654 0.8707352 0.8716787 0.8800582 0.8813995 0.8957781 0.8959694 0.9033628 0.9036702 0.9069314 0.9075684 0.9205554 0.9219474 0.9264651 0.9276100 0.9364531 0.9389506 0.9873116 0.9890846 1.0504780 1.0518345 1.0929707 1.0988817 1.1570094 1.1644311 1.2046261 1.2173809 1.2563312 1.2638129 1.3932254 1.4097115 1.4567682 1.4608050 1.5075573 1.5187126 1.5474846 1.5770464 1.6070463 1.6260693 1.6623399 1.6640267 1.7019198 1.7114567 1.8520579 1.8548794 1.8894973 1.8981186 1.9371423 1.9418928 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5740.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2198.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1337.688 Mflops Seclr4(Backtransform (CPU)) : 0.070 321.238 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.40741 0.48148 0.16667 710 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171417 -3.3170559 -3.3111055 -3.3110211 -3.3010495 -3.3010303 -1.6746558 -1.6743542 -0.7888772 -0.7879186 -0.5106730 -0.5080096 -0.4988130 -0.4964762 -0.3522745 -0.3505686 -0.1195021 -0.1168478 0.2215889 0.2224036 0.3226662 0.3247718 0.3812609 0.3838211 0.4225567 0.4235856 0.4283891 0.4293161 0.4492273 0.4548443 0.4699194 0.4740013 0.5018256 0.5080467 0.5333979 0.5375681 0.5723082 0.5734091 0.6321172 0.6341903 0.8715387 0.8724963 0.8807087 0.8813417 0.8955856 0.8957764 0.9043517 0.9048448 0.9073668 0.9082130 0.9199827 0.9215839 0.9267348 0.9277171 0.9379233 0.9408735 0.9874222 0.9897096 1.0403012 1.0423188 1.0893803 1.0946943 1.1627621 1.1699606 1.2075622 1.2195795 1.2625102 1.2694086 1.3826383 1.4006057 1.4464446 1.4525435 1.5026756 1.5141453 1.5686574 1.5890522 1.6170092 1.6282459 1.6722744 1.6752965 1.7069027 1.7137146 1.8473658 1.8516303 1.8834663 1.8919787 1.9324095 1.9383951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1118.690 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.795 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.40741 0.48148 0.25000 711 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171423 -3.3170562 -3.3111062 -3.3110212 -3.3010498 -3.3010309 -1.6746558 -1.6743543 -0.7888741 -0.7879151 -0.5107558 -0.5080710 -0.4987977 -0.4964632 -0.3521794 -0.3504793 -0.1193533 -0.1167048 0.2202655 0.2215210 0.3207495 0.3232296 0.3811873 0.3833027 0.4233743 0.4258899 0.4318972 0.4342197 0.4495297 0.4545127 0.4689605 0.4736280 0.5016561 0.5079956 0.5330215 0.5373552 0.5714766 0.5716678 0.6320559 0.6340862 0.8725769 0.8735703 0.8811557 0.8815341 0.8952206 0.8954524 0.9053320 0.9058348 0.9083599 0.9096326 0.9189757 0.9210518 0.9268880 0.9274786 0.9408308 0.9443561 0.9875055 0.9902915 1.0268982 1.0289181 1.0846660 1.0891147 1.1707665 1.1777140 1.2102471 1.2210732 1.2722846 1.2785736 1.3673031 1.3869299 1.4362429 1.4419023 1.5000653 1.5116541 1.5889575 1.5958618 1.6336789 1.6361066 1.6816234 1.6874047 1.7191570 1.7218766 1.8417116 1.8471615 1.8744583 1.8830419 1.9251843 1.9317692 1.9927234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 2034.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1037.343 Mflops Seclr4(Backtransform (CPU)) : 0.060 385.059 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.40741 0.48148 0.33333 712 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171423 -3.3170566 -3.3111066 -3.3110216 -3.3010502 -3.3010310 -1.6746558 -1.6743543 -0.7888710 -0.7879113 -0.5108382 -0.5081324 -0.4987827 -0.4964506 -0.3520836 -0.3503902 -0.1192040 -0.1165617 0.2189665 0.2206443 0.3186945 0.3219546 0.3812497 0.3830647 0.4238387 0.4269132 0.4363152 0.4393467 0.4503869 0.4544637 0.4675308 0.4729377 0.5015033 0.5079700 0.5326057 0.5371019 0.5698443 0.5706566 0.6319977 0.6339838 0.8735647 0.8745993 0.8811030 0.8824291 0.8949444 0.8950420 0.9060051 0.9064890 0.9095895 0.9110731 0.9183476 0.9207164 0.9268736 0.9274061 0.9459977 0.9498603 0.9872247 0.9898229 1.0132972 1.0146086 1.0803272 1.0839015 1.1790537 1.1856134 1.2116846 1.2214462 1.2846343 1.2904829 1.3496676 1.3706463 1.4285029 1.4324811 1.4990021 1.5106383 1.5968009 1.6036878 1.6461410 1.6565186 1.6867027 1.6919683 1.7384916 1.7407817 1.8366209 1.8420935 1.8648647 1.8745161 1.9147888 1.9218068 1.9851868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5128.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2153.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1270.667 Mflops Seclr4(Backtransform (CPU)) : 0.060 393.984 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.40741 0.48148 0.41667 713 MATRIX SIZE 1025 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171427 -3.3170568 -3.3111071 -3.3110219 -3.3010505 -3.3010323 -1.6746558 -1.6743544 -0.7888686 -0.7879086 -0.5108982 -0.5081773 -0.4987718 -0.4964411 -0.3520138 -0.3503249 -0.1190948 -0.1164567 0.2180298 0.2200066 0.3171958 0.3210896 0.3813513 0.3830197 0.4241192 0.4274465 0.4392112 0.4431567 0.4517236 0.4550044 0.4658932 0.4720829 0.5014026 0.5079680 0.5322638 0.5368859 0.5684872 0.5700254 0.6319515 0.6339073 0.8743091 0.8751943 0.8810636 0.8829421 0.8943725 0.8946925 0.9064591 0.9067475 0.9104496 0.9119093 0.9180666 0.9205265 0.9268895 0.9272129 0.9528389 0.9567375 0.9853363 0.9865101 1.0023296 1.0046705 1.0773497 1.0802977 1.1854396 1.1916467 1.2119444 1.2211342 1.2987586 1.3031978 1.3316940 1.3547436 1.4240319 1.4260591 1.4986597 1.5102699 1.5980707 1.6085487 1.6611421 1.6725605 1.6890984 1.6898371 1.7578941 1.7631767 1.8320012 1.8349764 1.8587645 1.8709352 1.9022770 1.9094486 1.9784754 1.9933140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2191.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1301.505 Mflops Seclr4(Backtransform (CPU)) : 0.060 393.216 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 1.7 K= 0.40741 0.48148 0.50000 714 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171427 -3.3170568 -3.3111066 -3.3110213 -3.3010507 -3.3010323 -1.6746558 -1.6743544 -0.7888678 -0.7879076 -0.5109202 -0.5081937 -0.4987677 -0.4964381 -0.3519879 -0.3503006 -0.1190545 -0.1164184 0.2176901 0.2197741 0.3166542 0.3207791 0.3814017 0.3830282 0.4242196 0.4276262 0.4400950 0.4445310 0.4524622 0.4555097 0.4650427 0.4716508 0.5013691 0.5079680 0.5321343 0.5368014 0.5679824 0.5697958 0.6319384 0.6338789 0.8745916 0.8754765 0.8810264 0.8832589 0.8942526 0.8942555 0.9065927 0.9070765 0.9105799 0.9122190 0.9181186 0.9207221 0.9270435 0.9271953 0.9571052 0.9608666 0.9819937 0.9838711 0.9980989 1.0021851 1.0763086 1.0790478 1.1878884 1.1939796 1.2118125 1.2209023 1.3103114 1.3134465 1.3155978 1.3464473 1.4229681 1.4234205 1.4986088 1.5102126 1.5983872 1.6097639 1.6684764 1.6814275 1.6844048 1.6900768 1.7670891 1.7742310 1.8288209 1.8302623 1.8580378 1.8712191 1.8966235 1.9013077 1.9753970 1.9897756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1090.416 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.303 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.44444 0.44444 0.00000 715 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3172202 -3.3170656 -3.3110990 -3.3109460 -3.3010565 -3.3010239 -1.6746569 -1.6741108 -0.7899340 -0.7882097 -0.5111975 -0.5047278 -0.5023747 -0.4964524 -0.3523596 -0.3492835 -0.1199798 -0.1151546 0.2214231 0.2220884 0.3232595 0.3282217 0.3790890 0.3850792 0.4198278 0.4250151 0.4256576 0.4325827 0.4440995 0.4573132 0.4695319 0.4765974 0.4987853 0.5120753 0.5311535 0.5404969 0.5674443 0.5707669 0.6299794 0.6338298 0.8701187 0.8722922 0.8792435 0.8819389 0.8954143 0.8963605 0.9035312 0.9036546 0.9062840 0.9074060 0.9200398 0.9231793 0.9253747 0.9281332 0.9361652 0.9403879 0.9854530 0.9888834 1.0554950 1.0559755 1.0884118 1.1017275 1.1547070 1.1709830 1.1970931 1.2349792 1.2365243 1.2626464 1.3993202 1.4384622 1.4753544 1.4802668 1.5008500 1.5093856 1.5278169 1.5845649 1.5882371 1.6393331 1.6530889 1.6624022 1.6766101 1.7072565 1.8513766 1.8564520 1.8908221 1.9075162 1.9357711 1.9491061 1.9895670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5775.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2079.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1058.025 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.538 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.44444 0.44444 0.08333 716 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172196 -3.3170656 -3.3110990 -3.3109461 -3.3010569 -3.3010214 -1.6746567 -1.6741108 -0.7899329 -0.7882084 -0.5112218 -0.5047434 -0.5023683 -0.4964506 -0.3523312 -0.3492581 -0.1199387 -0.1151168 0.2210497 0.2219500 0.3228011 0.3273277 0.3792331 0.3848185 0.4214093 0.4256628 0.4266743 0.4327098 0.4441166 0.4571020 0.4693932 0.4768035 0.4985656 0.5119231 0.5310931 0.5405001 0.5673977 0.5702339 0.6299856 0.6338056 0.8704647 0.8725932 0.8795813 0.8820989 0.8956326 0.8961650 0.9038112 0.9045420 0.9066390 0.9077354 0.9199613 0.9230073 0.9256520 0.9281744 0.9365423 0.9412695 0.9853609 0.9891396 1.0505685 1.0532298 1.0870380 1.0997785 1.1572760 1.1732835 1.1987715 1.2349235 1.2400157 1.2643066 1.3953663 1.4364331 1.4677438 1.4813528 1.4823072 1.5235892 1.5322680 1.5888752 1.5944889 1.6402070 1.6572444 1.6629638 1.6814958 1.7076281 1.8491687 1.8552231 1.8889075 1.9052819 1.9346106 1.9484049 1.9886829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2134.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1056.241 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.44444 0.44444 0.16667 717 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172206 -3.3170659 -3.3110992 -3.3109458 -3.3010569 -3.3010226 -1.6746566 -1.6741110 -0.7899304 -0.7882057 -0.5112870 -0.5047876 -0.5023539 -0.4964474 -0.3522552 -0.3491895 -0.1198294 -0.1150135 0.2200405 0.2215703 0.3212772 0.3252869 0.3796219 0.3843074 0.4256098 0.4256691 0.4310360 0.4330575 0.4442564 0.4565148 0.4689255 0.4773234 0.4979168 0.5114813 0.5309221 0.5405085 0.5672696 0.5687480 0.6299808 0.6337464 0.8711915 0.8732818 0.8804302 0.8816969 0.8955550 0.8958900 0.9047797 0.9059810 0.9067999 0.9084855 0.9192294 0.9227484 0.9258963 0.9278595 0.9378298 0.9434350 0.9850924 0.9897088 1.0397770 1.0435789 1.0834413 1.0947341 1.1637796 1.1794551 1.2028334 1.2347080 1.2491979 1.2694394 1.3842113 1.4314534 1.4505331 1.4623157 1.4840345 1.5181372 1.5607764 1.5902015 1.6150602 1.6413496 1.6646752 1.6689243 1.6950188 1.7098946 1.8431531 1.8517161 1.8829224 1.8991797 1.9312182 1.9459723 1.9854873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2050.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 995.884 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.44444 0.44444 0.25000 718 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172200 -3.3170663 -3.3110996 -3.3109458 -3.3010575 -3.3010229 -1.6746565 -1.6741111 -0.7899272 -0.7882012 -0.5113755 -0.5048473 -0.5023347 -0.4964431 -0.3521499 -0.3490963 -0.1196789 -0.1148721 0.2186856 0.2210552 0.3186260 0.3233423 0.3801479 0.3839750 0.4256853 0.4310045 0.4335553 0.4367494 0.4448952 0.4557155 0.4680145 0.4780187 0.4968925 0.5108639 0.5306780 0.5405165 0.5666496 0.5670920 0.6299794 0.6336656 0.8722196 0.8744168 0.8809751 0.8816612 0.8954084 0.8955806 0.9056622 0.9071978 0.9073112 0.9104670 0.9182707 0.9224225 0.9260524 0.9278918 0.9405266 0.9472991 0.9847238 0.9901527 1.0261905 1.0296942 1.0789669 1.0883706 1.1722298 1.1871838 1.2074783 1.2344484 1.2616979 1.2783299 1.3679004 1.4257872 1.4282987 1.4475133 1.4853800 1.5154574 1.5880605 1.5925307 1.6359633 1.6421156 1.6684036 1.6811016 1.7151853 1.7195884 1.8362491 1.8470924 1.8742847 1.8903211 1.9254531 1.9411655 1.9799960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2238.025 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1104.327 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.549 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.44444 0.44444 0.33333 719 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172208 -3.3170659 -3.3110995 -3.3109453 -3.3010574 -3.3010232 -1.6746564 -1.6741111 -0.7899239 -0.7881970 -0.5114630 -0.5049073 -0.5023160 -0.4964386 -0.3520450 -0.3490022 -0.1195283 -0.1147309 0.2173562 0.2205445 0.3157221 0.3219022 0.3806698 0.3839425 0.4257038 0.4340900 0.4355037 0.4424151 0.4467638 0.4549106 0.4665709 0.4786989 0.4956320 0.5102316 0.5304296 0.5405250 0.5644583 0.5669228 0.6299725 0.6335866 0.8732226 0.8753603 0.8802530 0.8827882 0.8951490 0.8952680 0.9063386 0.9074838 0.9087367 0.9124486 0.9173207 0.9219731 0.9265705 0.9278206 0.9454955 0.9528858 0.9843331 0.9891695 1.0130975 1.0145371 1.0748996 1.0824908 1.1805687 1.1941077 1.2111824 1.2342018 1.2758452 1.2904244 1.3492336 1.4054270 1.4210348 1.4368740 1.4865208 1.5144717 1.5913801 1.6150845 1.6436848 1.6502539 1.6761238 1.6843127 1.7375296 1.7429597 1.8301067 1.8415980 1.8650977 1.8820840 1.9158578 1.9325974 1.9733498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4460.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2184.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1026.954 Mflops Seclr4(Backtransform (CPU)) : 0.060 388.088 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.44444 0.44444 0.41667 720 MATRIX SIZE 1023 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172211 -3.3170656 -3.3110995 -3.3109453 -3.3010579 -3.3010246 -1.6746565 -1.6741112 -0.7899220 -0.7881940 -0.5115270 -0.5049515 -0.5023037 -0.4964357 -0.3519681 -0.3489336 -0.1194174 -0.1146276 0.2163987 0.2201732 0.3136085 0.3209702 0.3810449 0.3840597 0.4257111 0.4345017 0.4376223 0.4471978 0.4493385 0.4543099 0.4648355 0.4791833 0.4944915 0.5097596 0.5302398 0.5405279 0.5627899 0.5667933 0.6299661 0.6335307 0.8739830 0.8763448 0.8797201 0.8836203 0.8944502 0.8948064 0.9066029 0.9078470 0.9096075 0.9136533 0.9163411 0.9218103 0.9265539 0.9275694 0.9523050 0.9595726 0.9840247 0.9844541 1.0007880 1.0053113 1.0721297 1.0784806 1.1867122 1.1987400 1.2133331 1.2339946 1.2906633 1.3029736 1.3307504 1.3862047 1.4179705 1.4303741 1.4873011 1.5142042 1.5916585 1.6303162 1.6498676 1.6561126 1.6809460 1.6857136 1.7582043 1.7693336 1.8265409 1.8338391 1.8576034 1.8791942 1.9030700 1.9196449 1.9679719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2134.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1078.245 Mflops Seclr4(Backtransform (CPU)) : 0.070 331.997 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.44444 0.44444 0.50000 721 MATRIX SIZE 1022 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3172202 -3.3170657 -3.3110993 -3.3109457 -3.3010601 -3.3010230 -1.6746563 -1.6741113 -0.7899209 -0.7881925 -0.5115506 -0.5049674 -0.5022979 -0.4964344 -0.3519398 -0.3489081 -0.1193768 -0.1145900 0.2160520 0.2200370 0.3128487 0.3206436 0.3811813 0.3841315 0.4257123 0.4346586 0.4381251 0.4499114 0.4499134 0.4540960 0.4639036 0.4793740 0.4940181 0.5095860 0.5301695 0.5405181 0.5621740 0.5667483 0.6299725 0.6334994 0.8744048 0.8767763 0.8792963 0.8837895 0.8945006 0.8946779 0.9067779 0.9079907 0.9099203 0.9141203 0.9162330 0.9220397 0.9268534 0.9274133 0.9566306 0.9633797 0.9802429 0.9839947 0.9944259 1.0032210 1.0711452 1.0770792 1.1889770 1.2003619 1.2140519 1.2339402 1.3010518 1.3091872 1.3189706 1.3777479 1.4170131 1.4281306 1.4875966 1.5141707 1.5917535 1.6335606 1.6566048 1.6575446 1.6772118 1.6899354 1.7677560 1.7823281 1.8253936 1.8293036 1.8547901 1.8785194 1.8990092 1.9098015 1.9658751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2062.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1008.990 Mflops Seclr4(Backtransform (CPU)) : 0.060 383.549 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.44444 0.48148 0.00000 722 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172118 -3.3171604 -3.3110070 -3.3109562 -3.3010462 -3.3010351 -1.6743470 -1.6741642 -0.7900920 -0.7895182 -0.5089688 -0.5065721 -0.5011027 -0.4988896 -0.3506967 -0.3496729 -0.1175507 -0.1159291 0.2201206 0.2203486 0.3251178 0.3268630 0.3800855 0.3821685 0.4229448 0.4246601 0.4308799 0.4337002 0.4481266 0.4531497 0.4717551 0.4742489 0.5027715 0.5077119 0.5357001 0.5395833 0.5626936 0.5634833 0.6303078 0.6315808 0.8709720 0.8718381 0.8805000 0.8815627 0.8958872 0.8960900 0.9039231 0.9041309 0.9066776 0.9070093 0.9213066 0.9223264 0.9265522 0.9275317 0.9392876 0.9409158 0.9833849 0.9846909 1.0574737 1.0581539 1.0896380 1.0949951 1.1609326 1.1662853 1.2103889 1.2236994 1.2451554 1.2546302 1.4176773 1.4327954 1.4887628 1.4911289 1.5176321 1.5195854 1.5347466 1.5612572 1.5950319 1.6207111 1.6464681 1.6484286 1.6806247 1.6901313 1.8487752 1.8500125 1.9025616 1.9078524 1.9421533 1.9488064 1.9976791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4891.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2140.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1053.583 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.538 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.44444 0.48148 0.08333 723 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3172118 -3.3171600 -3.3110068 -3.3109559 -3.3010449 -3.3010330 -1.6743468 -1.6741639 -0.7900908 -0.7895168 -0.5089879 -0.5065874 -0.5011018 -0.4988891 -0.3506681 -0.3496448 -0.1175098 -0.1158889 0.2198608 0.2201695 0.3243688 0.3259570 0.3802276 0.3821553 0.4245780 0.4262870 0.4309517 0.4337750 0.4480688 0.4530015 0.4717633 0.4743877 0.5025187 0.5074773 0.5356480 0.5395582 0.5625556 0.5631423 0.6303111 0.6315783 0.8715887 0.8720776 0.8808270 0.8817777 0.8960265 0.8962138 0.9045803 0.9048053 0.9069267 0.9074784 0.9212613 0.9223356 0.9266163 0.9275558 0.9400440 0.9417257 0.9833502 0.9848593 1.0531377 1.0543118 1.0880792 1.0931594 1.1637286 1.1690329 1.2122143 1.2255076 1.2469802 1.2563726 1.4140900 1.4301385 1.4773266 1.4836845 1.5095040 1.5247664 1.5485290 1.5704788 1.5964182 1.6211357 1.6489554 1.6524670 1.6842678 1.6919818 1.8465038 1.8488125 1.9003508 1.9057489 1.9414353 1.9479791 1.9968478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2253.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1114.445 Mflops Seclr4(Backtransform (CPU)) : 0.060 379.787 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.44444 0.48148 0.16667 724 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3172121 -3.3171602 -3.3110078 -3.3109563 -3.3010452 -3.3010338 -1.6743468 -1.6741640 -0.7900880 -0.7895138 -0.5090410 -0.5066304 -0.5011021 -0.4988902 -0.3505905 -0.3495699 -0.1173999 -0.1157810 0.2191531 0.2196801 0.3222843 0.3236862 0.3806413 0.3822332 0.4288595 0.4299248 0.4318462 0.4340506 0.4479477 0.4526021 0.4716954 0.4747189 0.5017679 0.5067942 0.5354691 0.5394868 0.5621560 0.5622041 0.6303031 0.6315549 0.8722230 0.8728077 0.8810770 0.8815098 0.8959466 0.8960275 0.9054398 0.9059331 0.9073963 0.9079535 0.9207781 0.9219337 0.9266882 0.9274435 0.9416416 0.9437364 0.9832636 0.9851017 1.0421698 1.0436255 1.0840042 1.0884265 1.1707535 1.1760068 1.2164035 1.2288105 1.2535216 1.2620355 1.4035512 1.4221151 1.4581360 1.4653697 1.5091675 1.5241282 1.5728774 1.5842987 1.6040570 1.6229840 1.6537088 1.6611176 1.6960957 1.6995506 1.8409548 1.8439402 1.8939714 1.8994258 1.9386874 1.9452094 1.9943617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2134.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1003.049 Mflops Seclr4(Backtransform (CPU)) : 0.060 382.042 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.44444 0.48148 0.25000 725 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3172125 -3.3171607 -3.3110079 -3.3109564 -3.3010457 -3.3010342 -1.6743468 -1.6741640 -0.7900842 -0.7895097 -0.5091132 -0.5066891 -0.5011026 -0.4988917 -0.3504841 -0.3494674 -0.1172499 -0.1156336 0.2181946 0.2190167 0.3193619 0.3210107 0.3812596 0.3825397 0.4306660 0.4331994 0.4357697 0.4371165 0.4480094 0.4521014 0.4713956 0.4750892 0.5006155 0.5057999 0.5352234 0.5393824 0.5608855 0.5616203 0.6302954 0.6315226 0.8732737 0.8738595 0.8811358 0.8813798 0.8957270 0.8958013 0.9064539 0.9069366 0.9083480 0.9095135 0.9199347 0.9213698 0.9267616 0.9273637 0.9447808 0.9473046 0.9831094 0.9853271 1.0278127 1.0290764 1.0789138 1.0825546 1.1794955 1.1845444 1.2205008 1.2308743 1.2655794 1.2724069 1.3869868 1.4077378 1.4412080 1.4494243 1.5099635 1.5240044 1.5865331 1.5978715 1.6190452 1.6295555 1.6583397 1.6674056 1.7161376 1.7174074 1.8345559 1.8384425 1.8848548 1.8902929 1.9333269 1.9396917 1.9903144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2056.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1118.690 Mflops Seclr4(Backtransform (CPU)) : 0.060 387.096 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.44444 0.48148 0.33333 726 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3172125 -3.3171608 -3.3110079 -3.3109565 -3.3010458 -3.3010342 -1.6743467 -1.6741640 -0.7900804 -0.7895055 -0.5091849 -0.5067478 -0.5011030 -0.4988930 -0.3503776 -0.3493647 -0.1170993 -0.1154859 0.2172468 0.2183581 0.3164852 0.3186399 0.3819163 0.3830043 0.4307999 0.4339650 0.4404439 0.4429866 0.4488737 0.4517642 0.4707035 0.4753067 0.4992782 0.5047362 0.5349605 0.5392590 0.5595358 0.5610795 0.6302889 0.6314919 0.8743630 0.8749348 0.8808827 0.8817689 0.8954881 0.8955299 0.9071362 0.9075833 0.9099652 0.9113332 0.9191408 0.9208675 0.9268071 0.9273170 0.9500296 0.9527614 0.9828942 0.9849930 1.0131464 1.0136727 1.0742475 1.0772446 1.1876446 1.1922291 1.2231839 1.2317286 1.2816800 1.2870105 1.3665187 1.3875160 1.4307279 1.4383887 1.5108149 1.5242307 1.5884721 1.6091508 1.6345478 1.6412656 1.6642604 1.6691553 1.7411774 1.7433976 1.8292144 1.8334942 1.8750660 1.8807931 1.9237182 1.9300310 1.9854034 1.9997997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2134.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 1564.048 Mflops Seclr4(Backtransform (CPU)) : 0.060 391.681 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.44444 0.48148 0.41667 727 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3172131 -3.3171613 -3.3110081 -3.3109566 -3.3010466 -3.3010351 -1.6743468 -1.6741641 -0.7900777 -0.7895025 -0.5092373 -0.5067909 -0.5011035 -0.4988942 -0.3502999 -0.3492897 -0.1169890 -0.1153780 0.2165586 0.2178790 0.3144552 0.3170159 0.3824116 0.3834147 0.4308624 0.4342035 0.4429265 0.4471513 0.4509523 0.4521215 0.4697115 0.4752830 0.4981420 0.5039026 0.5347538 0.5391509 0.5585237 0.5606799 0.6302818 0.6314664 0.8750479 0.8756878 0.8806223 0.8820753 0.8949884 0.8951288 0.9075007 0.9079163 0.9110354 0.9125324 0.9184970 0.9205145 0.9267237 0.9271002 0.9568600 0.9594843 0.9821887 0.9828055 1.0004407 1.0019130 1.0710780 1.0736298 1.1933623 1.1974476 1.2244971 1.2319757 1.3002440 1.3033307 1.3446594 1.3667159 1.4253096 1.4319974 1.5114159 1.5244889 1.5890295 1.6123472 1.6477976 1.6503229 1.6673030 1.6719038 1.7649714 1.7691888 1.8256471 1.8288798 1.8674967 1.8746164 1.9102885 1.9161226 1.9810983 1.9950148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5143.074 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2117.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1133.906 Mflops Seclr4(Backtransform (CPU)) : 0.070 338.360 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.44444 0.48148 0.50000 728 MATRIX SIZE 1026 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172130 -3.3171609 -3.3110082 -3.3109567 -3.3010483 -3.3010371 -1.6743468 -1.6741642 -0.7900767 -0.7895015 -0.5092568 -0.5068067 -0.5011045 -0.4988954 -0.3502712 -0.3492620 -0.1169486 -0.1153383 0.2163078 0.2177042 0.3137317 0.3164398 0.3825961 0.3835775 0.4308809 0.4342798 0.4434546 0.4483234 0.4521824 0.4527921 0.4691497 0.4752027 0.4976894 0.5035849 0.5346703 0.5391002 0.5581469 0.5605306 0.6302765 0.6314540 0.8752906 0.8759992 0.8804492 0.8820932 0.8945934 0.8946695 0.9076897 0.9081244 0.9113501 0.9129304 0.9182739 0.9204222 0.9266981 0.9270157 0.9612430 0.9635304 0.9798998 0.9813037 0.9946222 0.9980271 1.0699667 1.0723622 1.1954096 1.1992822 1.2248642 1.2320218 1.3128360 1.3161636 1.3274814 1.3555560 1.4235480 1.4298532 1.5116332 1.5245949 1.5891524 1.6130203 1.6494516 1.6601772 1.6627355 1.6754389 1.7760937 1.7814496 1.8239329 1.8258862 1.8649749 1.8735860 1.9031637 1.9069952 1.9793896 1.9930940 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2253.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 1123.505 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.054 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.48148 0.48148 0.00000 729 MATRIX SIZE 1012 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3172377 -3.3172214 -3.3109491 -3.3109314 -3.3010413 -3.3010384 -1.6741577 -1.6740965 -0.7906245 -0.7904335 -0.5070260 -0.5056487 -0.5024898 -0.5011749 -0.3497032 -0.3493632 -0.1161927 -0.1156479 0.2187088 0.2187871 0.3260179 0.3266370 0.3796305 0.3803600 0.4251684 0.4257706 0.4362291 0.4379382 0.4475694 0.4500174 0.4727072 0.4736062 0.5048635 0.5068213 0.5389149 0.5409070 0.5555115 0.5556562 0.6297053 0.6301251 0.8718179 0.8722146 0.8812438 0.8816600 0.8960922 0.8962456 0.9044045 0.9046592 0.9068960 0.9070045 0.9221612 0.9227100 0.9268090 0.9273963 0.9418801 0.9426006 0.9809438 0.9815334 1.0603552 1.0609514 1.0870632 1.0893641 1.1647258 1.1665679 1.2213249 1.2311079 1.2367246 1.2451480 1.4343779 1.4413275 1.5087311 1.5096647 1.5157464 1.5170979 1.5391149 1.5543446 1.5951059 1.6157196 1.6276090 1.6365228 1.6754380 1.6781238 1.8455961 1.8459030 1.9106174 1.9121681 1.9505862 1.9552032 1.9902999 1.9992936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4862.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2172.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1055.449 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.268 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.48148 0.48148 0.08333 730 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172383 -3.3172209 -3.3109489 -3.3109320 -3.3010413 -3.3010369 -1.6741575 -1.6740963 -0.7906233 -0.7904323 -0.5070425 -0.5056655 -0.5024905 -0.5011765 -0.3496744 -0.3493336 -0.1161514 -0.1156069 0.2185172 0.2186239 0.3250254 0.3255849 0.3798813 0.3805475 0.4268751 0.4274886 0.4362216 0.4379561 0.4474518 0.4498748 0.4728553 0.4738142 0.5044709 0.5064283 0.5388918 0.5408852 0.5552739 0.5555193 0.6297094 0.6301294 0.8721161 0.8722018 0.8815747 0.8818802 0.8962135 0.8964100 0.9051133 0.9052569 0.9068541 0.9071468 0.9222545 0.9226071 0.9269188 0.9272627 0.9427505 0.9433913 0.9808438 0.9815278 1.0558841 1.0565274 1.0854838 1.0876070 1.1679038 1.1697612 1.2235440 1.2349121 1.2366687 1.2466651 1.4317390 1.4396394 1.4832685 1.4881197 1.5250880 1.5397402 1.5439115 1.5623341 1.5964185 1.6172960 1.6286309 1.6386651 1.6802806 1.6821299 1.8428277 1.8436335 1.9082542 1.9098577 1.9499566 1.9543152 1.9903895 1.9993295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5622.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2200.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 1097.071 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.006 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.48148 0.48148 0.16667 731 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172384 -3.3172210 -3.3109490 -3.3109317 -3.3010409 -3.3010371 -1.6741575 -1.6740963 -0.7906201 -0.7904290 -0.5070885 -0.5057104 -0.5024950 -0.5011838 -0.3495931 -0.3492533 -0.1160408 -0.1154966 0.2179976 0.2181800 0.3223967 0.3228875 0.3805614 0.3811018 0.4314708 0.4321155 0.4362104 0.4379987 0.4471593 0.4494845 0.4732201 0.4743512 0.5033037 0.5052822 0.5388137 0.5408914 0.5546235 0.5551336 0.6297161 0.6301329 0.8729432 0.8730475 0.8815006 0.8816748 0.8962057 0.8963274 0.9064442 0.9067688 0.9072318 0.9077499 0.9218215 0.9222192 0.9269974 0.9272650 0.9446711 0.9454588 0.9806652 0.9814865 1.0442924 1.0449341 1.0813415 1.0831387 1.1756514 1.1775102 1.2280315 1.2365621 1.2455019 1.2526399 1.4233801 1.4352455 1.4540363 1.4621010 1.5303559 1.5406352 1.5667480 1.5797137 1.6018788 1.6228076 1.6301849 1.6427837 1.6945114 1.6951919 1.8373795 1.8384701 1.9015102 1.9032841 1.9475874 1.9513152 1.9911536 1.9989088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4862.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2219.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 993.817 Mflops Seclr4(Backtransform (CPU)) : 0.060 380.268 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.48148 0.48148 0.25000 732 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172388 -3.3172216 -3.3109496 -3.3109319 -3.3010415 -3.3010375 -1.6741576 -1.6740963 -0.7906161 -0.7904245 -0.5071511 -0.5057719 -0.5025014 -0.5011938 -0.3494822 -0.3491438 -0.1158897 -0.1153465 0.2172925 0.2175784 0.3189736 0.3195522 0.3814889 0.3819151 0.4361917 0.4376133 0.4380562 0.4383723 0.4468748 0.4489541 0.4736377 0.4750815 0.5014829 0.5035423 0.5386966 0.5408962 0.5537149 0.5546055 0.6297214 0.6301348 0.8740550 0.8744480 0.8812912 0.8813878 0.8961138 0.8961356 0.9073321 0.9077779 0.9086305 0.9092818 0.9211222 0.9214142 0.9268005 0.9270441 0.9481199 0.9490847 0.9805091 0.9813484 1.0291566 1.0296763 1.0761985 1.0776064 1.1847550 1.1865383 1.2312378 1.2363871 1.2611948 1.2650752 1.4071849 1.4243494 1.4298400 1.4430152 1.5323717 1.5413913 1.5795570 1.5936545 1.6145114 1.6310379 1.6341034 1.6464460 1.7170877 1.7176352 1.8309661 1.8322541 1.8919705 1.8937420 1.9421971 1.9453660 1.9912777 1.9976036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1066.163 Mflops Seclr4(Backtransform (CPU)) : 0.060 384.813 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.48148 0.48148 0.33333 733 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172399 -3.3172221 -3.3109499 -3.3109327 -3.3010419 -3.3010382 -1.6741576 -1.6740964 -0.7906119 -0.7904205 -0.5072137 -0.5058337 -0.5025076 -0.5012037 -0.3493716 -0.3490346 -0.1157387 -0.1151960 0.2165929 0.2169823 0.3157524 0.3165048 0.3824123 0.3827745 0.4361723 0.4381174 0.4431170 0.4447332 0.4473740 0.4484312 0.4738976 0.4758084 0.4993061 0.5015546 0.5385728 0.5408972 0.5527853 0.5540764 0.6297295 0.6301324 0.8751363 0.8753636 0.8809485 0.8812998 0.8958488 0.8958819 0.9080083 0.9081434 0.9105220 0.9110444 0.9201564 0.9207598 0.9266175 0.9268144 0.9534337 0.9545084 0.9801492 0.9810791 1.0135194 1.0137741 1.0714482 1.0726068 1.1927567 1.1943594 1.2326540 1.2362235 1.2803877 1.2827539 1.3840136 1.3956184 1.4249704 1.4324035 1.5335569 1.5419912 1.5844807 1.6009213 1.6276295 1.6321956 1.6487299 1.6505835 1.7448152 1.7456323 1.8255433 1.8272122 1.8815815 1.8834936 1.9319057 1.9346522 1.9896480 1.9956924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2172.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1103.271 Mflops Seclr4(Backtransform (CPU)) : 0.070 330.492 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.48148 0.48148 0.41667 734 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172399 -3.3172226 -3.3109499 -3.3109327 -3.3010419 -3.3010380 -1.6741576 -1.6740964 -0.7906088 -0.7904172 -0.5072593 -0.5058788 -0.5025120 -0.5012109 -0.3492904 -0.3489543 -0.1156275 -0.1150856 0.2160846 0.2165493 0.3135182 0.3144114 0.3830895 0.3834237 0.4361618 0.4381697 0.4447400 0.4480512 0.4496600 0.4503406 0.4738947 0.4763396 0.4973851 0.4998963 0.5384757 0.5409017 0.5520912 0.5536921 0.6297369 0.6301326 0.8758908 0.8762654 0.8806950 0.8812485 0.8957415 0.8957438 0.9084957 0.9086777 0.9118101 0.9123908 0.9194549 0.9202038 0.9266734 0.9268359 0.9601465 0.9611545 0.9799382 0.9803310 0.9999199 1.0004641 1.0682124 1.0691932 1.1981179 1.1995277 1.2332283 1.2361228 1.3012717 1.3023833 1.3594790 1.3698401 1.4216947 1.4270561 1.5342749 1.5424124 1.5864471 1.6042454 1.6298418 1.6372071 1.6565126 1.6603802 1.7709339 1.7724846 1.8227187 1.8241004 1.8732066 1.8755318 1.9170546 1.9193330 1.9880767 1.9938311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1030 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1030 128 allocate hpanel 1.0 MB dimensions 1030 128 allocate spanelus 1.0 MB dimensions 1030 128 allocate slen 1.0 MB dimensions 1030 128 allocate x2 1.0 MB dimensions 1030 128 allocate legendre 13.1 MB dimensions 1030 13 128 allocate al,bl (row) 0.3 MB dimensions 1030 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1030 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4553.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1884.012 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1112.190 Mflops Seclr4(Backtransform (CPU)) : 0.060 397.837 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.48148 0.48148 0.50000 735 MATRIX SIZE 1030 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3172405 -3.3172231 -3.3109505 -3.3109333 -3.3010451 -3.3010412 -1.6741578 -1.6740966 -0.7906084 -0.7904168 -0.5072771 -0.5058959 -0.5025164 -0.5012158 -0.3492611 -0.3489252 -0.1155869 -0.1150453 0.2158987 0.2163909 0.3127224 0.3136670 0.3833364 0.3836638 0.4361495 0.4381835 0.4448308 0.4478985 0.4515750 0.4519721 0.4738052 0.4765188 0.4965754 0.4992249 0.5384230 0.5408849 0.5518294 0.5535441 0.6297308 0.6301243 0.8761120 0.8765317 0.8803208 0.8809724 0.8946985 0.8947018 0.9084237 0.9085928 0.9120546 0.9126580 0.9189093 0.9197036 0.9263158 0.9264409 0.9642128 0.9649680 0.9791682 0.9797469 0.9933050 0.9946878 1.0670385 1.0679595 1.1999818 1.2013115 1.2333066 1.2360128 1.3142930 1.3154286 1.3438930 1.3558787 1.4204431 1.4252773 1.5344987 1.5425542 1.5869307 1.6051653 1.6298402 1.6387976 1.6595910 1.6647123 1.7830470 1.7849463 1.8212700 1.8221141 1.8696386 1.8725948 1.9085479 1.9100261 1.9873549 1.9930524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 735 ===> TOTAL CPU TIME: 3.6 (INIT = 0.1 + K-POINTS = 3.5) > SUM OF WALL CLOCK TIMES: 0.9 (INIT = 0.1 + K-POINTS = 0.7) Maximum WALL clock time: 540.785442113876 Maximum CPU time: 2870.75000000000