LaFeAsO 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 0.13114 0.00000 0.00000 0.00000 0.13114 0.00000 0.00000 0.00000 0.06054 7.62567 0.00000 0.00000 0.00000 7.62567 0.00000 0.00000 0.00000 16.51791 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2525 E(BOTTOM)= -3.290 E(TOP)= -3.215 LOCAL ORBITAL :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.310 E(TOP)= 0.790 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.491897E+00 0.823936E-01 0.119418E+00 0.332942E+00 0.201605E-01 3 3 3 1 0.580078E+00 0.154407E+00 -0.875035E-01 -0.322592E+00 0.143394E-01 2 2 2 2 0.158570E+00 -0.140014E+00 -0.634532E+00 -0.534756E+00 0.854289E+00 0 0 0 3 0.754827E+00 0.795805E+00 -0.583323E-01 -0.291499E+00 0.426289E-02 0 0 0 4 0.861345E+00 0.131677E+01 -0.400961E-01 -0.262850E+00 0.160676E-02 0 0 0 5 0.948462E+00 0.187351E+01 -0.306612E-01 -0.243601E+00 0.803714E-03 0 0 0 6 0.102566E+01 0.247264E+01 -0.246534E-01 -0.228687E+00 0.457796E-03 0 0 0 7 0.109627E+01 0.311392E+01 -0.204607E-01 -0.216464E+00 0.282824E-03 0 0 0 8 0.116196E+01 0.379582E+01 -0.173688E-01 -0.206128E+00 0.185113E-03 0 0 0 9 0.122374E+01 0.451662E+01 -0.150001E-01 -0.197201E+00 0.126612E-03 0 0 0 10 0.128231E+01 0.527462E+01 -0.131330E-01 -0.189374E+00 0.896890E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.420964E-01 0.727666E-01 0.789160E-01 -0.545754E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.86320 3.55565 0.00000 LO COEFFICIENT: l,A,B,C 1 0.78322 5.19213 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07197 0.00000 0.99174 LO COEFFICIENT: l,A,B,C 2 0.97435 0.24349 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 :E2_0002: E( 2)= -1.9900 E(BOTTOM)= -2.050 E(TOP)= -1.930 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 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 -0.522924E+00 0.105233E+00 0.150599E+00 0.391198E+00 0.238725E-01 3 3 3 1 0.535184E+00 -0.176450E+00 -0.135024E+00 -0.367355E+00 0.188272E-01 2 2 2 2 0.622507E-01 -0.100157E+00 -0.121615E+01 -0.158530E+01 0.180235E+01 0 0 0 3 0.869669E+00 0.926705E+00 -0.606749E-01 -0.318104E+00 0.336656E-02 0 0 0 4 0.101048E+01 0.165647E+01 -0.398374E-01 -0.283430E+00 0.113734E-02 0 0 0 5 0.112057E+01 0.242256E+01 -0.299143E-01 -0.261359E+00 0.544729E-03 0 0 0 6 0.121632E+01 0.324101E+01 -0.238132E-01 -0.244650E+00 0.302858E-03 0 0 0 7 0.130298E+01 0.411354E+01 -0.196400E-01 -0.231142E+00 0.184256E-03 0 0 0 8 0.138308E+01 0.503907E+01 -0.166020E-01 -0.219821E+00 0.119347E-03 0 0 0 9 0.145809E+01 0.601577E+01 -0.142952E-01 -0.210107E+00 0.810247E-04 0 0 0 10 0.152897E+01 0.704170E+01 -0.124884E-01 -0.201628E+00 0.570822E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.329409E+00 0.529079E+00 0.980294E+00 0.304991E-01 0 3 0 2 -0.724475E+00 -0.440056E+00 0.197839E+00 0.130157E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.88119 3.05976 0.00000 LO COEFFICIENT: l,A,B,C 0 1.56619 0.00000 -2.48626 LO COEFFICIENT: l,A,B,C 1 0.87848 3.48199 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99765 0.05107 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97993 0.00000 0.08420 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)= -0.7700 E(BOTTOM)= -1.270 E(TOP)= -0.270 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 -0.223365E+00 0.270432E+00 0.425003E+00 0.510360E+00 0.228319E+00 1 1 1 1 0.280094E+00 -0.249962E+00 -0.404309E+00 -0.456574E+00 0.231051E+00 0 0 0 2 0.810134E+00 0.604611E+00 -0.763897E-01 -0.339598E+00 0.558674E-02 0 0 0 3 0.959139E+00 0.124915E+01 -0.485117E-01 -0.301862E+00 0.176836E-02 0 0 0 4 0.107580E+01 0.195229E+01 -0.355578E-01 -0.277320E+00 0.800878E-03 0 0 0 5 0.117750E+01 0.272325E+01 -0.277769E-01 -0.258648E+00 0.425626E-03 0 0 0 6 0.126963E+01 0.356011E+01 -0.225602E-01 -0.243554E+00 0.249459E-03 0 0 0 7 0.135477E+01 0.445946E+01 -0.188286E-01 -0.230933E+00 0.156583E-03 0 0 0 8 0.143444E+01 0.541793E+01 -0.160385E-01 -0.220140E+00 0.103494E-03 0 0 0 9 0.150965E+01 0.643242E+01 -0.138827E-01 -0.210756E+00 0.712474E-04 0 0 0 10 0.158110E+01 0.750021E+01 -0.121737E-01 -0.202490E+00 0.506987E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.256352E+00 0.613351E+00 0.842296E+00 0.257130E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96988 0.50973 0.00000 LO COEFFICIENT: l,A,B,C 0 0.55667 0.00000 0.48504 LO COEFFICIENT: l,A,B,C 1 0.94878 0.65729 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)= -1.7600 E(BOTTOM)= -2.430 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.204764E+00 -0.310376E+00 -0.289248E+00 -0.438401E+00 0.119136E+00 4 4 4 1 -0.246769E+00 0.383694E+00 0.231377E+00 0.367878E+00 0.759051E-01 3 3 3 2 0.511195E+00 -0.157100E-01 -0.122557E+00 -0.347493E+00 0.202682E-01 2 2 2 3 0.407675E+00 0.141419E+00 -0.392512E+00 -0.576653E+00 0.330859E+00 0 0 0 4 0.821939E+00 0.108302E+01 -0.500177E-01 -0.284349E+00 0.276246E-02 0 0 0 5 0.934499E+00 0.171844E+01 -0.345140E-01 -0.255594E+00 0.105236E-02 0 0 0 6 0.102468E+01 0.237512E+01 -0.265700E-01 -0.236800E+00 0.534613E-03 0 0 0 7 0.110357E+01 0.306586E+01 -0.215309E-01 -0.222497E+00 0.310110E-03 0 0 0 8 0.117518E+01 0.379341E+01 -0.180088E-01 -0.210892E+00 0.195161E-03 0 0 0 9 0.124151E+01 0.455797E+01 -0.154000E-01 -0.201130E+00 0.130018E-03 0 0 0 10 0.130375E+01 0.535891E+01 -0.133899E-01 -0.192719E+00 0.904083E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.378755E+00 -0.701224E+00 0.706045E+00 0.243306E+00 0 5 0 1 -0.704452E-01 0.614521E+00 0.977463E+00 0.581368E-01 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.97142 0.68769 0.00000 LO COEFFICIENT: l,A,B,C 0 0.69746 0.00000 0.37707 LO COEFFICIENT: l,A,B,C 1 0.95944 1.02326 0.00000 LO COEFFICIENT: l,A,B,C 1 0.39458 0.00000 -1.38221 LO COEFFICIENT: l,A,B,C 2 0.85983 3.58640 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= 2.4000000 2.1300000 2.0900000 2.3600000 FRACTIONAL VOLUME WITHIN MT= 0.0602852 0.0421421 0.0398122 0.0573209 ONE/UNIT CELL VOLUME= 0.104109068E-02 LATTICE CONSTANTS ARE: 7.62567 7.62567 16.51791 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.02431 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= 0.00464 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= 0.00464 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.00754 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.00754 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= 0.00530 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00530 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00530 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.00530 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.00530 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.00530 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.00530 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.00530 K= -1 0 -2 IND= 8 1. WAVE= 1 0 2 TAUP= 1.00000 WARPING= 0.03307 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= 0.03307 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= 0.03307 4. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= 0.03307 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= -0.03307 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= -0.03307 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= -0.03307 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= -0.03307 K= 0 0 -3 IND= 2 1. WAVE= 0 0 3 TAUP= 1.00000 WARPING= -0.00203 2. WAVE= 0 0 -3 TAUP= 1.00000 WARPING= -0.00203 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.00060 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.00060 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.00060 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.00060 K= -1 -1 -1 IND= 8 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8611.369 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7381.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4444.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 2606.409 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 1011 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.2548315 -3.2548315 -3.2505819 -3.2505819 -3.2386629 -3.2377416 -1.9829683 -1.9827176 -1.9821310 -1.9821167 -1.9819828 -1.9819828 -1.9819303 -1.9819303 -1.9809494 -1.9809067 -1.7514119 -1.7346746 -0.8142668 -0.7168349 -0.5653958 -0.5653958 -0.5366619 -0.5302738 -0.5302738 -0.4425207 -0.2453167 -0.1702692 0.2371220 0.2657536 0.2848185 0.2848185 0.3021749 0.3629275 0.3629275 0.3751047 0.4166788 0.4166788 0.4423047 0.4423047 0.4686198 0.5601893 0.5878129 0.6125718 0.6237637 0.6237637 0.6570230 0.6806522 0.7608026 0.7697631 0.7858842 0.7858842 0.8132371 0.8274022 0.8274022 0.8324179 0.8375935 0.8375935 0.8381588 0.8475285 0.8475285 0.8514144 0.8519794 0.8637495 0.8637495 0.8752772 0.8809975 0.9270168 0.9491812 0.9859493 0.9908763 1.0719818 1.0792774 1.0871996 1.0871996 1.0994512 1.0994512 1.1777395 1.2482437 1.2482437 1.2666554 1.3612344 1.4411789 1.4594959 1.4594959 1.5194052 1.5443501 1.5773293 1.5913795 1.5913795 1.6696906 1.6696906 1.7131870 1.7656998 1.8724493 1.9127134 1.9127134 1.9439472 1.9632817 1.9647865 1.9647865 1.9872403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8383.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7738.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4625.343 Mflops Seclr4(Backtransform (CPU)) : 0.010 2560.210 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.14286 2 MATRIX SIZE 1002 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2548314 -3.2548314 -3.2505815 -3.2505815 -3.2386614 -3.2377414 -1.9829382 -1.9827146 -1.9821276 -1.9820822 -1.9819725 -1.9819725 -1.9819244 -1.9819244 -1.9809311 -1.9808678 -1.7514106 -1.7346753 -0.8142458 -0.7168349 -0.5653944 -0.5653944 -0.5370475 -0.5302728 -0.5302728 -0.4418078 -0.2461808 -0.1695889 0.2308461 0.2656658 0.2846034 0.2846034 0.3108917 0.3644217 0.3644217 0.3741652 0.4128768 0.4128768 0.4450545 0.4450545 0.4686228 0.5615473 0.5890645 0.6125673 0.6238048 0.6238048 0.6570239 0.6745328 0.7508877 0.7782101 0.7824851 0.7824851 0.8130281 0.8304224 0.8304224 0.8365881 0.8382191 0.8384486 0.8384486 0.8480094 0.8480094 0.8529751 0.8536345 0.8634487 0.8634487 0.8756010 0.8806578 0.9270306 0.9511363 0.9824700 0.9911531 1.0627960 1.0827140 1.0827140 1.0915748 1.1064126 1.1064126 1.1687706 1.2433907 1.2433907 1.2580818 1.3824832 1.4256290 1.4637448 1.4637448 1.5444988 1.5445947 1.5758939 1.5918709 1.5918709 1.6665590 1.6665590 1.7182814 1.7645139 1.8462218 1.9047438 1.9047438 1.9493783 1.9636452 1.9762365 1.9762365 1.9949678 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) : 0.0 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) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8895.522 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7624.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4591.237 Mflops Seclr4(Backtransform (CPU)) : 0.010 2637.322 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.28571 3 MATRIX SIZE 1022 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2548316 -3.2548316 -3.2505827 -3.2505827 -3.2386619 -3.2377441 -1.9829533 -1.9827231 -1.9821295 -1.9821048 -1.9820097 -1.9820097 -1.9819338 -1.9819338 -1.9809770 -1.9809122 -1.7514088 -1.7346778 -0.8142124 -0.7168371 -0.5653956 -0.5653956 -0.5379038 -0.5302736 -0.5302736 -0.4402184 -0.2480904 -0.1681005 0.2200173 0.2654359 0.2841217 0.2841217 0.3281526 0.3683073 0.3683073 0.3711501 0.4052487 0.4052487 0.4497643 0.4497643 0.4686169 0.5646970 0.5924943 0.6125113 0.6238641 0.6238641 0.6570241 0.6608921 0.7383492 0.7759442 0.7759442 0.7855323 0.8130202 0.8339477 0.8339477 0.8372940 0.8392248 0.8392248 0.8404342 0.8496090 0.8496090 0.8560578 0.8579010 0.8615422 0.8615422 0.8761097 0.8799460 0.9268017 0.9575004 0.9748155 0.9915487 1.0444832 1.0774239 1.0774239 1.1177056 1.1177056 1.1215336 1.1469298 1.2319794 1.2319794 1.2342127 1.4056608 1.4371804 1.4728615 1.4728615 1.5450765 1.5725510 1.5781715 1.5940567 1.5940567 1.6564058 1.6564058 1.7232433 1.7618058 1.8109680 1.9019595 1.9019595 1.9443785 1.9609114 1.9824240 1.9824240 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) : 0.0 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) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8895.522 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8211.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4591.237 Mflops Seclr4(Backtransform (CPU)) : 0.010 2663.434 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.42857 4 MATRIX SIZE 1022 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2548316 -3.2548316 -3.2505826 -3.2505826 -3.2386617 -3.2377445 -1.9829596 -1.9827494 -1.9821458 -1.9820931 -1.9820482 -1.9820482 -1.9819110 -1.9819110 -1.9809736 -1.9809530 -1.7514073 -1.7346798 -0.8141844 -0.7168454 -0.5653972 -0.5653972 -0.5385733 -0.5302744 -0.5302744 -0.4389504 -0.2495918 -0.1669431 0.2130998 0.2652669 0.2837468 0.2837468 0.3425625 0.3664986 0.3724046 0.3724046 0.3989155 0.3989155 0.4527786 0.4527786 0.4686184 0.5673647 0.5963609 0.6124704 0.6239381 0.6239381 0.6494219 0.6570364 0.7304067 0.7715227 0.7715227 0.7890230 0.8133782 0.8357736 0.8357736 0.8373701 0.8396880 0.8396880 0.8416479 0.8538030 0.8538030 0.8582179 0.8586219 0.8586219 0.8625894 0.8759882 0.8794051 0.9266478 0.9665270 0.9697589 0.9919821 1.0307873 1.0746436 1.0746436 1.1263719 1.1263719 1.1275119 1.1590981 1.2001688 1.2221644 1.2221644 1.3966906 1.4801553 1.4801553 1.5020814 1.5457391 1.5699587 1.5733107 1.5986497 1.5986497 1.6444520 1.6444520 1.7077313 1.7597241 1.8319920 1.9029311 1.9120234 1.9120234 1.9699712 1.9712582 1.9712582 1.9935574 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8662.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7996.225 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4331.288 Mflops Seclr4(Backtransform (CPU)) : 0.010 2565.422 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.06250 0.00000 5 MATRIX SIZE 1013 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2547930 -3.2547900 -3.2506259 -3.2506224 -3.2386544 -3.2377499 -1.9829562 -1.9827197 -1.9821206 -1.9821095 -1.9819827 -1.9819768 -1.9819449 -1.9819405 -1.9809420 -1.9808967 -1.7511066 -1.7346808 -0.8147061 -0.7216080 -0.5649265 -0.5618595 -0.5355533 -0.5325619 -0.5304550 -0.4402412 -0.2444355 -0.1700499 0.2393477 0.2668090 0.2853026 0.2854941 0.3011971 0.3617792 0.3672710 0.3758633 0.4132825 0.4157713 0.4363074 0.4411524 0.4699823 0.5616426 0.5882364 0.6111020 0.6163647 0.6210693 0.6593499 0.6853524 0.7526207 0.7638645 0.7830303 0.7925579 0.8144614 0.8255458 0.8270975 0.8333177 0.8365826 0.8376374 0.8424842 0.8449584 0.8476231 0.8528769 0.8547272 0.8593221 0.8663130 0.8793573 0.8891579 0.9294054 0.9500100 0.9852589 0.9919499 1.0621490 1.0702159 1.0856379 1.0933102 1.0954752 1.1049892 1.1945095 1.2447094 1.2476281 1.2658333 1.3763878 1.4056596 1.4539532 1.4867456 1.5128672 1.5418092 1.5634230 1.5785723 1.6087932 1.6596943 1.6948518 1.7432604 1.7640925 1.8789169 1.9171788 1.9245953 1.9255990 1.9440356 1.9537018 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8019.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4633.737 Mflops Seclr4(Backtransform (CPU)) : 0.020 1298.097 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.06250 0.14286 6 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2547933 -3.2547899 -3.2506258 -3.2506223 -3.2386525 -3.2377500 -1.9829479 -1.9827253 -1.9821331 -1.9821170 -1.9820078 -1.9819830 -1.9819411 -1.9819254 -1.9809360 -1.9808864 -1.7511055 -1.7346817 -0.8146875 -0.7216117 -0.5649254 -0.5618927 -0.5359059 -0.5325129 -0.5304556 -0.4396068 -0.2452110 -0.1694472 0.2332577 0.2667177 0.2851008 0.2852484 0.3096482 0.3631902 0.3684536 0.3749899 0.4094898 0.4120367 0.4393252 0.4439159 0.4699819 0.5628007 0.5894416 0.6110904 0.6163435 0.6210987 0.6594000 0.6793788 0.7436633 0.7707026 0.7797047 0.7921030 0.8142439 0.8277661 0.8303084 0.8341242 0.8369578 0.8374351 0.8430830 0.8458749 0.8482350 0.8537707 0.8559481 0.8594235 0.8662840 0.8799476 0.8875695 0.9291703 0.9515292 0.9866904 0.9878955 1.0565354 1.0642528 1.0866198 1.0958617 1.1038562 1.1107026 1.1846557 1.2426478 1.2439922 1.2576294 1.3941474 1.4004973 1.4577426 1.4739817 1.5438729 1.5452143 1.5605951 1.5824503 1.6121322 1.6576278 1.6891789 1.7421235 1.7634641 1.8548308 1.8950735 1.9058982 1.9470617 1.9611005 1.9676240 1.9938974 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8739.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8067.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4510.848 Mflops Seclr4(Backtransform (CPU)) : 0.010 2606.446 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.06250 0.28571 7 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2547931 -3.2547893 -3.2506253 -3.2506222 -3.2386524 -3.2377522 -1.9829384 -1.9827242 -1.9821295 -1.9821057 -1.9820200 -1.9820061 -1.9819364 -1.9819205 -1.9809681 -1.9809150 -1.7511037 -1.7346840 -0.8146561 -0.7216117 -0.5649252 -0.5619674 -0.5366564 -0.5324341 -0.5304549 -0.4381877 -0.2469272 -0.1681244 0.2227701 0.2664847 0.2846498 0.2848297 0.3264030 0.3668378 0.3697768 0.3734841 0.4026108 0.4046294 0.4443260 0.4486498 0.4699847 0.5655017 0.5926703 0.6110486 0.6162095 0.6211502 0.6595237 0.6667441 0.7315724 0.7734030 0.7760191 0.7911159 0.8140879 0.8326227 0.8344862 0.8360525 0.8372451 0.8387497 0.8429777 0.8478357 0.8503473 0.8555229 0.8588411 0.8593205 0.8673417 0.8813198 0.8836878 0.9294215 0.9569098 0.9800898 0.9901920 1.0383943 1.0588202 1.0808077 1.1139064 1.1148136 1.1286895 1.1643204 1.2311092 1.2339691 1.2390068 1.3885475 1.4436860 1.4658297 1.4737909 1.5453708 1.5601693 1.5736584 1.6045537 1.6181203 1.6503512 1.6742727 1.7301197 1.7618178 1.8142440 1.8873685 1.9000180 1.9535266 1.9724931 1.9735077 1.9774654 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8662.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7425.066 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4331.288 Mflops Seclr4(Backtransform (CPU)) : 0.010 2591.077 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.06250 0.42857 8 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2547926 -3.2547900 -3.2506248 -3.2506220 -3.2386521 -3.2377529 -1.9829332 -1.9827209 -1.9821234 -1.9820929 -1.9820226 -1.9820108 -1.9819228 -1.9819194 -1.9809643 -1.9809192 -1.7511019 -1.7346859 -0.8146288 -0.7216109 -0.5649259 -0.5620293 -0.5372245 -0.5323895 -0.5304544 -0.4370542 -0.2482795 -0.1670926 0.2160739 0.2663056 0.2842961 0.2845299 0.3408658 0.3650020 0.3705873 0.3756292 0.3977629 0.3986118 0.4474734 0.4516895 0.4699848 0.5677971 0.5961469 0.6110069 0.6158947 0.6212094 0.6567778 0.6596257 0.7238489 0.7690061 0.7762225 0.7918282 0.8140506 0.8352564 0.8363133 0.8372925 0.8375273 0.8393387 0.8437342 0.8514228 0.8548037 0.8558266 0.8589234 0.8597913 0.8695503 0.8798282 0.8819501 0.9297607 0.9651736 0.9749267 0.9930332 1.0247490 1.0527993 1.0775097 1.1214013 1.1257662 1.1451182 1.1638760 1.2018487 1.2213607 1.2322561 1.3823157 1.4692856 1.4719344 1.5132368 1.5423914 1.5671752 1.5750353 1.6209152 1.6222192 1.6349870 1.6593782 1.7089953 1.7602123 1.8084282 1.8920887 1.9084776 1.9544951 1.9577331 1.9587363 1.9709147 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8713.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7469.131 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4356.993 Mflops Seclr4(Backtransform (CPU)) : 0.020 1287.781 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.12500 0.00000 9 MATRIX SIZE 1015 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2546793 -3.2546672 -3.2507532 -3.2507427 -3.2386258 -3.2377746 -1.9829234 -1.9827304 -1.9821281 -1.9821032 -1.9820012 -1.9819818 -1.9819450 -1.9819432 -1.9809117 -1.9808900 -1.7502172 -1.7347173 -0.8159528 -0.7340550 -0.5635481 -0.5533395 -0.5379918 -0.5320689 -0.5310144 -0.4350791 -0.2416210 -0.1694187 0.2457489 0.2698372 0.2867276 0.2876382 0.3001872 0.3583041 0.3766459 0.3770247 0.4050214 0.4135120 0.4215874 0.4379248 0.4739895 0.5641627 0.5892900 0.6028604 0.6067465 0.6143048 0.6647754 0.6919651 0.7265207 0.7713393 0.7751538 0.7991882 0.8184757 0.8207040 0.8274434 0.8312810 0.8343179 0.8366297 0.8421795 0.8476323 0.8481384 0.8526340 0.8555250 0.8581805 0.8790709 0.8894193 0.9041967 0.9364685 0.9494868 0.9734270 1.0099637 1.0381216 1.0655616 1.0670882 1.0844807 1.1049950 1.1332560 1.2241902 1.2400648 1.2471873 1.2620595 1.3646389 1.4097222 1.4383920 1.4900492 1.4974214 1.5444700 1.5478654 1.5834757 1.6329840 1.6458659 1.7473271 1.7595343 1.8050529 1.8920342 1.9029404 1.9315986 1.9407279 1.9422814 1.9534460 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) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8458.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7808.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4365.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 2525.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.12500 0.14286 10 MATRIX SIZE 1005 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2546782 -3.2546668 -3.2507527 -3.2507408 -3.2386244 -3.2377750 -1.9829076 -1.9827151 -1.9821136 -1.9820951 -1.9820061 -1.9819788 -1.9819387 -1.9819143 -1.9809196 -1.9808850 -1.7502162 -1.7347181 -0.8159399 -0.7340509 -0.5635463 -0.5534766 -0.5379028 -0.5322487 -0.5310129 -0.4346248 -0.2421579 -0.1690201 0.2403352 0.2698426 0.2865634 0.2872657 0.3077457 0.3594895 0.3726397 0.3807843 0.4007133 0.4099650 0.4257652 0.4407082 0.4739954 0.5648367 0.5902910 0.6029640 0.6067329 0.6143246 0.6649937 0.6863839 0.7243288 0.7722327 0.7749918 0.7998573 0.8175908 0.8224260 0.8315014 0.8315620 0.8346663 0.8370840 0.8417189 0.8483313 0.8492922 0.8530094 0.8558833 0.8587570 0.8799536 0.8904564 0.9000703 0.9356990 0.9518479 0.9781782 1.0046653 1.0352126 1.0453750 1.0850075 1.0907291 1.1047745 1.1356345 1.2088790 1.2419595 1.2496081 1.2553938 1.3619173 1.4222141 1.4416939 1.4684316 1.5405961 1.5426827 1.5528590 1.5866181 1.6341930 1.6497604 1.7384864 1.7596504 1.7940706 1.8746843 1.8838553 1.9110444 1.9373104 1.9598749 1.9681193 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8560.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7901.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4280.182 Mflops Seclr4(Backtransform (CPU)) : 0.010 2545.202 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.12500 0.28571 11 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2546782 -3.2546668 -3.2507524 -3.2507407 -3.2386246 -3.2377766 -1.9828916 -1.9827190 -1.9821180 -1.9820873 -1.9820116 -1.9819977 -1.9819428 -1.9819188 -1.9809476 -1.9808954 -1.7502145 -1.7347203 -0.8159150 -0.7340533 -0.5635454 -0.5537863 -0.5376890 -0.5326669 -0.5310124 -0.4336083 -0.2433535 -0.1681403 0.2309809 0.2696646 0.2861877 0.2869762 0.3228461 0.3624613 0.3670317 0.3824865 0.3964257 0.4031417 0.4317902 0.4454702 0.4739899 0.5663961 0.5927742 0.6031699 0.6066798 0.6143372 0.6654913 0.6763010 0.7175486 0.7662662 0.7816057 0.7986462 0.8165238 0.8288146 0.8326131 0.8350741 0.8366106 0.8373703 0.8415400 0.8482554 0.8522590 0.8529201 0.8559778 0.8589512 0.8818049 0.8906616 0.8928616 0.9340698 0.9574468 0.9879676 0.9934103 1.0272146 1.0285510 1.0849529 1.1055471 1.1152538 1.1446586 1.1882619 1.2301901 1.2357174 1.2550894 1.3577611 1.4408514 1.4483080 1.4823208 1.5388242 1.5658522 1.5912893 1.5945465 1.6416668 1.6583548 1.7167879 1.7437104 1.7660092 1.8210394 1.8862244 1.8984026 1.9364074 1.9553225 1.9683424 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8895.522 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8211.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4447.761 Mflops Seclr4(Backtransform (CPU)) : 0.010 2611.210 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.12500 0.42857 12 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2546787 -3.2546675 -3.2507532 -3.2507411 -3.2386250 -3.2377780 -1.9829134 -1.9827197 -1.9821371 -1.9821043 -1.9820395 -1.9820152 -1.9819588 -1.9819302 -1.9809610 -1.9809230 -1.7502130 -1.7347223 -0.8158944 -0.7340560 -0.5635466 -0.5540357 -0.5374970 -0.5330184 -0.5310127 -0.4327956 -0.2443014 -0.1674487 0.2249834 0.2694728 0.2858935 0.2868567 0.3370967 0.3587202 0.3653471 0.3814864 0.3967511 0.3979150 0.4353517 0.4485377 0.4739706 0.5677021 0.5950982 0.6032422 0.6066160 0.6143533 0.6659153 0.6696804 0.7113259 0.7618271 0.7853268 0.7966784 0.8158357 0.8329807 0.8333625 0.8363567 0.8366821 0.8376842 0.8441999 0.8478482 0.8517133 0.8551072 0.8584841 0.8589057 0.8815528 0.8834045 0.8943987 0.9337907 0.9652000 0.9826181 0.9954884 1.0187690 1.0195751 1.0835203 1.1076600 1.1266136 1.1632003 1.1795000 1.2071473 1.2206429 1.2562375 1.3548822 1.4415495 1.4529167 1.5358800 1.5376119 1.5793042 1.6015701 1.6077113 1.6564199 1.6653071 1.6965321 1.7051716 1.7526941 1.7821303 1.9025542 1.9040663 1.9319985 1.9386210 1.9587666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8358.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7715.408 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4313.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 2505.002 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.18750 0.00000 13 MATRIX SIZE 1001 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2544913 -3.2544674 -3.2509584 -3.2509347 -3.2385810 -3.2378152 -1.9828621 -1.9827014 -1.9821021 -1.9820613 -1.9820141 -1.9819775 -1.9819548 -1.9819387 -1.9808937 -1.9808836 -1.7488201 -1.7348339 -0.8177814 -0.7504652 -0.5613450 -0.5443689 -0.5438754 -0.5319821 -0.5254593 -0.4303289 -0.2364623 -0.1685226 0.2552450 0.2745586 0.2890189 0.2915490 0.3015976 0.3525518 0.3737164 0.3775263 0.4032377 0.4078543 0.4109192 0.4332038 0.4804504 0.5640676 0.5902435 0.5922792 0.5996859 0.6051194 0.6711492 0.6948230 0.7033819 0.7637820 0.7800058 0.8057985 0.8165443 0.8239099 0.8272702 0.8274040 0.8321527 0.8371007 0.8395998 0.8484166 0.8495430 0.8506943 0.8555770 0.8618173 0.8939949 0.9003301 0.9205029 0.9434471 0.9489337 0.9620339 1.0087310 1.0334843 1.0626383 1.0689391 1.0696581 1.1114871 1.1724385 1.2396937 1.2476835 1.2499918 1.2522908 1.3312039 1.4171189 1.4336587 1.4772072 1.4891900 1.5368466 1.5677486 1.5964265 1.6158970 1.6894104 1.7605066 1.8077577 1.8571540 1.8879443 1.9255563 1.9364806 1.9370769 1.9580493 1.9834897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11144.478 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7715.408 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4313.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 2505.002 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.18750 0.14286 14 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2544912 -3.2544671 -3.2509586 -3.2509345 -3.2385801 -3.2378153 -1.9828559 -1.9827039 -1.9821061 -1.9820674 -1.9820252 -1.9819753 -1.9819594 -1.9819148 -1.9808965 -1.9808759 -1.7488194 -1.7348346 -0.8177731 -0.7504682 -0.5613458 -0.5447791 -0.5435674 -0.5319821 -0.5254842 -0.4300736 -0.2366898 -0.1683837 0.2513212 0.2748729 0.2888999 0.2908812 0.3070508 0.3534139 0.3666228 0.3844554 0.3958928 0.4076458 0.4152870 0.4359616 0.4804381 0.5642323 0.5907259 0.5925895 0.5996585 0.6051008 0.6716380 0.6884458 0.7072633 0.7613979 0.7825014 0.8062125 0.8169958 0.8212809 0.8278409 0.8318289 0.8327532 0.8370952 0.8390914 0.8487684 0.8503749 0.8508171 0.8555644 0.8608108 0.8942100 0.9019319 0.9121814 0.9380877 0.9549545 0.9713113 1.0029605 1.0223747 1.0502360 1.0707351 1.0944331 1.1088560 1.1698138 1.2209385 1.2448725 1.2474184 1.2670238 1.3278289 1.4204372 1.4308496 1.4794673 1.5188988 1.5355248 1.5746563 1.5988440 1.6212498 1.6928850 1.7621329 1.7963005 1.8304457 1.8836055 1.9065375 1.9206817 1.9303913 1.9603060 1.9752966 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8534.938 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7878.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4551.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 2540.160 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.18750 0.28571 15 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2544922 -3.2544677 -3.2509587 -3.2509341 -3.2385799 -3.2378168 -1.9828620 -1.9827096 -1.9821091 -1.9820710 -1.9820323 -1.9819759 -1.9819719 -1.9819200 -1.9809262 -1.9808726 -1.7488180 -1.7348366 -0.8177578 -0.7504747 -0.5613460 -0.5453234 -0.5432532 -0.5319811 -0.5255388 -0.4295040 -0.2372007 -0.1680736 0.2443018 0.2749348 0.2886302 0.2905942 0.3183385 0.3555160 0.3570595 0.3861537 0.3949625 0.4016281 0.4224690 0.4406563 0.4804065 0.5646584 0.5917439 0.5932184 0.5995861 0.6050550 0.6728179 0.6830274 0.7064078 0.7561414 0.7885778 0.8041775 0.8191743 0.8217601 0.8288559 0.8338700 0.8360453 0.8376194 0.8381720 0.8489369 0.8504423 0.8538261 0.8555606 0.8585260 0.8947474 0.8976384 0.9054148 0.9322132 0.9624908 0.9873075 0.9905490 1.0044868 1.0434853 1.0758444 1.1017569 1.1207038 1.1675823 1.2009789 1.2336647 1.2368289 1.2795086 1.3266621 1.4252585 1.4269900 1.5085012 1.5338685 1.5664573 1.5912148 1.6104619 1.6361088 1.7013793 1.7541286 1.7696166 1.7789663 1.8241336 1.9016299 1.9040582 1.9316133 1.9397662 1.9614571 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8019.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4633.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 2570.490 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.18750 0.42857 16 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2544920 -3.2544679 -3.2509593 -3.2509344 -3.2385803 -3.2378183 -1.9828607 -1.9826965 -1.9820951 -1.9820823 -1.9820388 -1.9819995 -1.9819763 -1.9819401 -1.9809322 -1.9809025 -1.7488165 -1.7348383 -0.8177441 -0.7504745 -0.5613462 -0.5456654 -0.5430956 -0.5319810 -0.5255809 -0.4290469 -0.2376092 -0.1678264 0.2396762 0.2747711 0.2884236 0.2906735 0.3307050 0.3460413 0.3574290 0.3829253 0.3973240 0.3996182 0.4263743 0.4436770 0.4803635 0.5650572 0.5924866 0.5936121 0.5995266 0.6050200 0.6738563 0.6831932 0.7009454 0.7520103 0.7943964 0.8007996 0.8181158 0.8282339 0.8301444 0.8346802 0.8360747 0.8381965 0.8383492 0.8471134 0.8508045 0.8552101 0.8563090 0.8610193 0.8854963 0.8955379 0.9076189 0.9297203 0.9676414 0.9805661 0.9944238 0.9984472 1.0394045 1.0832543 1.0923846 1.1287582 1.1794966 1.1925145 1.2168374 1.2248973 1.2857975 1.3264214 1.4211769 1.4314931 1.5331747 1.5529455 1.5941166 1.6069058 1.6290784 1.6730838 1.6960842 1.7095936 1.7381441 1.7458278 1.7881027 1.8964265 1.8998415 1.9137987 1.9438772 1.9583070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11077.811 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7669.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4288.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 2470.052 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.00000 17 MATRIX SIZE 999 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2542383 -3.2541990 -3.2512345 -3.2511957 -3.2385214 -3.2378695 -1.9828366 -1.9826845 -1.9821021 -1.9820729 -1.9820344 -1.9819697 -1.9819598 -1.9819285 -1.9808864 -1.9808802 -1.7470346 -1.7351030 -0.8197682 -0.7677405 -0.5584654 -0.5482267 -0.5385796 -0.5334064 -0.5151532 -0.4286437 -0.2286333 -0.1677881 0.2653227 0.2805493 0.2920750 0.2973433 0.3051690 0.3449065 0.3620772 0.3647301 0.4045824 0.4088629 0.4131497 0.4277479 0.4890989 0.5599772 0.5861274 0.5899220 0.5903985 0.5941528 0.6773312 0.6867014 0.6942722 0.7506560 0.7859932 0.8118209 0.8143114 0.8223793 0.8276067 0.8291245 0.8313371 0.8369853 0.8376484 0.8453922 0.8501785 0.8509157 0.8569388 0.8635896 0.9039307 0.9091566 0.9307832 0.9360693 0.9537480 0.9599030 0.9814152 1.0517954 1.0522675 1.0779247 1.0854929 1.1070242 1.2230936 1.2363094 1.2441497 1.2524771 1.2584444 1.3126287 1.3941651 1.4248578 1.4815544 1.4913629 1.5430468 1.5669141 1.5980936 1.6541257 1.7304630 1.7751981 1.8452886 1.8666681 1.8896570 1.9376776 1.9579030 1.9651465 1.9988307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10846.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8134.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4488.237 Mflops Seclr4(Backtransform (CPU)) : 0.010 2460.160 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.14286 18 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2542383 -3.2541992 -3.2512340 -3.2511946 -3.2385196 -3.2378698 -1.9828161 -1.9826798 -1.9820867 -1.9820626 -1.9820245 -1.9819681 -1.9819667 -1.9819124 -1.9808781 -1.9808639 -1.7470339 -1.7351034 -0.8197626 -0.7677435 -0.5584642 -0.5480710 -0.5387957 -0.5334061 -0.5151433 -0.4285489 -0.2285775 -0.1678716 0.2640305 0.2812020 0.2920073 0.2965962 0.3066527 0.3454660 0.3519633 0.3736864 0.4024928 0.4059506 0.4170996 0.4303666 0.4890673 0.5600066 0.5862664 0.5897612 0.5903948 0.5941040 0.6781922 0.6833751 0.6996178 0.7489458 0.7874918 0.8113256 0.8152285 0.8232041 0.8243172 0.8309531 0.8338650 0.8373007 0.8373604 0.8455407 0.8507232 0.8520877 0.8574356 0.8625301 0.9032115 0.9115771 0.9218876 0.9287443 0.9589411 0.9689471 0.9808505 1.0312038 1.0534675 1.0781633 1.1042612 1.1062307 1.2030210 1.2248159 1.2476127 1.2541031 1.2781350 1.3049793 1.3978311 1.4284507 1.4954258 1.5008227 1.5405171 1.5744425 1.6068298 1.6552912 1.7317537 1.7772071 1.8294529 1.8533463 1.8691740 1.9294083 1.9370939 1.9595957 1.9823027 1.9836870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8383.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7738.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4471.164 Mflops Seclr4(Backtransform (CPU)) : 0.010 2510.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.28571 19 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2542384 -3.2542000 -3.2512349 -3.2511950 -3.2385204 -3.2378708 -1.9828173 -1.9826915 -1.9820949 -1.9820758 -1.9820421 -1.9819835 -1.9819733 -1.9819179 -1.9809013 -1.9808679 -1.7470327 -1.7351052 -0.8197575 -0.7677545 -0.5584645 -0.5476938 -0.5393124 -0.5334070 -0.5151235 -0.4283404 -0.2284515 -0.1680606 0.2613553 0.2818674 0.2918458 0.2958388 0.3110504 0.3403373 0.3467681 0.3796886 0.4008300 0.4028051 0.4225048 0.4347602 0.4889686 0.5601430 0.5866196 0.5890419 0.5903516 0.5939781 0.6802849 0.6838163 0.7033166 0.7448414 0.7915725 0.8080730 0.8182471 0.8215171 0.8246767 0.8320520 0.8357611 0.8359704 0.8385225 0.8453786 0.8507486 0.8543900 0.8584851 0.8587293 0.9024535 0.9043278 0.9151679 0.9239956 0.9550361 0.9812621 0.9875645 1.0083371 1.0584436 1.0735448 1.0969362 1.1308557 1.1869414 1.2036647 1.2446487 1.2522630 1.2941362 1.3060807 1.4052000 1.4277900 1.5085470 1.5372864 1.5527202 1.5972502 1.6258886 1.6578796 1.7348769 1.7664428 1.7903806 1.8180976 1.8241963 1.9001688 1.9160889 1.9499776 1.9522218 1.9825123 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11447.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7925.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4431.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 2550.250 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.42857 20 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2542387 -3.2542003 -3.2512352 -3.2511952 -3.2385206 -3.2378728 -1.9828194 -1.9826867 -1.9820932 -1.9820795 -1.9820463 -1.9819988 -1.9819964 -1.9819394 -1.9809156 -1.9808868 -1.7470315 -1.7351067 -0.8197515 -0.7677604 -0.5584645 -0.5473531 -0.5397661 -0.5334066 -0.5151061 -0.4281737 -0.2283494 -0.1682133 0.2593521 0.2817929 0.2917236 0.2958787 0.3185043 0.3289308 0.3478923 0.3811677 0.3973654 0.4055616 0.4256254 0.4375629 0.4888750 0.5603425 0.5869745 0.5881199 0.5903078 0.5938841 0.6821947 0.6902008 0.6999245 0.7412895 0.7966250 0.8043772 0.8200583 0.8215744 0.8270364 0.8327842 0.8344951 0.8352843 0.8390171 0.8440112 0.8514449 0.8542597 0.8555688 0.8629946 0.8917182 0.9026471 0.9133345 0.9241761 0.9513540 0.9822828 0.9972205 0.9989097 1.0648192 1.0700554 1.0886580 1.1333570 1.1863138 1.2004335 1.2372648 1.2453123 1.2934064 1.3155393 1.4103998 1.4269008 1.5247884 1.5363348 1.6092804 1.6351592 1.6422256 1.6627523 1.7119041 1.7312730 1.7378542 1.7999954 1.8092702 1.8795186 1.9089617 1.9255289 1.9491311 1.9997433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8308.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7669.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4288.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 2445.102 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.31250 0.00000 21 MATRIX SIZE 999 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2539277 -3.2538735 -3.2515684 -3.2515147 -3.2384494 -3.2379365 -1.9827999 -1.9826717 -1.9820860 -1.9820774 -1.9820522 -1.9819922 -1.9819538 -1.9819302 -1.9808791 -1.9808744 -1.7450093 -1.7356050 -0.8212929 -0.7838374 -0.5550844 -0.5501281 -0.5363204 -0.5353267 -0.5024966 -0.4312773 -0.2183129 -0.1680086 0.2721959 0.2865706 0.2958350 0.3033366 0.3073319 0.3362033 0.3540760 0.3542466 0.4062820 0.4077649 0.4220409 0.4222980 0.4996717 0.5546835 0.5797292 0.5814883 0.5817213 0.5873197 0.6778723 0.6831146 0.6921693 0.7371497 0.7888959 0.8123765 0.8159627 0.8212698 0.8290681 0.8307539 0.8339055 0.8365480 0.8370428 0.8420925 0.8486335 0.8529467 0.8589957 0.8645949 0.9067486 0.9153788 0.9180489 0.9408230 0.9492643 0.9494594 0.9872633 1.0364966 1.0729197 1.0900740 1.0932286 1.1149127 1.2198669 1.2339286 1.2460805 1.2711407 1.2858571 1.3159952 1.3718702 1.4082844 1.4611919 1.5074451 1.5616067 1.5656966 1.6339920 1.6877409 1.7594886 1.8080694 1.8297200 1.8464683 1.9183743 1.9497106 1.9650521 1.9888119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 991 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 991 128 allocate hpanel 1.0 MB dimensions 991 128 allocate spanelus 1.0 MB dimensions 991 128 allocate slen 1.0 MB dimensions 991 128 allocate x2 1.0 MB dimensions 991 128 allocate legendre 12.6 MB dimensions 991 13 128 allocate al,bl (row) 0.3 MB dimensions 991 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 991 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8110.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8110.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4185.988 Mflops Seclr4(Backtransform (CPU)) : 0.010 2406.098 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.31250 0.14286 22 MATRIX SIZE 991 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2539270 -3.2538741 -3.2515679 -3.2515131 -3.2384478 -3.2379372 -1.9827716 -1.9826716 -1.9820893 -1.9820576 -1.9820386 -1.9819981 -1.9819561 -1.9819203 -1.9808715 -1.9808556 -1.7450087 -1.7356053 -0.8212913 -0.7838426 -0.5550828 -0.5499633 -0.5364411 -0.5353271 -0.5025479 -0.4312861 -0.2180722 -0.1682057 0.2735052 0.2871057 0.2958038 0.3035832 0.3053155 0.3365184 0.3384114 0.3688107 0.4053146 0.4067484 0.4231512 0.4245814 0.4995967 0.5548329 0.5796765 0.5814644 0.5816347 0.5865777 0.6785023 0.6843184 0.6962059 0.7362287 0.7891231 0.8126962 0.8158945 0.8222850 0.8267011 0.8311773 0.8351207 0.8361326 0.8381229 0.8424129 0.8489674 0.8538469 0.8593961 0.8637819 0.9049262 0.9161107 0.9193691 0.9288536 0.9394164 0.9694829 0.9861996 1.0383372 1.0476916 1.0914835 1.1018115 1.1275748 1.2047884 1.2186593 1.2606912 1.2681785 1.2923933 1.3147602 1.3756882 1.4281929 1.4629745 1.5154811 1.5566282 1.5715451 1.6429935 1.6842425 1.7567786 1.8070849 1.8203482 1.8342379 1.9056511 1.9382203 1.9427830 1.9762041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8383.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8383.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4471.164 Mflops Seclr4(Backtransform (CPU)) : 0.010 2510.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.31250 0.28571 23 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2539276 -3.2538742 -3.2515687 -3.2515133 -3.2384487 -3.2379381 -1.9827751 -1.9826786 -1.9820966 -1.9820673 -1.9820527 -1.9820225 -1.9819656 -1.9819380 -1.9808891 -1.9808643 -1.7450077 -1.7356068 -0.8212934 -0.7838553 -0.5550828 -0.5495796 -0.5367302 -0.5353273 -0.5026630 -0.4313107 -0.2175242 -0.1686571 0.2769261 0.2886523 0.2957339 0.3010313 0.3041644 0.3237523 0.3372370 0.3792717 0.4011846 0.4087887 0.4251734 0.4283242 0.4994105 0.5552427 0.5795631 0.5814031 0.5814308 0.5846985 0.6826868 0.6872841 0.7029295 0.7336823 0.7895401 0.8105909 0.8170008 0.8232603 0.8233918 0.8318336 0.8349958 0.8353808 0.8392399 0.8422875 0.8483076 0.8551797 0.8605256 0.8608741 0.9019274 0.9112726 0.9118526 0.9250856 0.9368448 0.9841558 0.9845472 1.0232599 1.0439861 1.0868778 1.0989299 1.1456119 1.1919044 1.2028159 1.2602304 1.2616807 1.2991862 1.3296149 1.3837372 1.4462121 1.4774766 1.5470849 1.5491579 1.5924238 1.6589671 1.6753068 1.7529268 1.7690261 1.7879488 1.8304688 1.8777828 1.9083657 1.9375633 1.9592941 1.9970375 1.9974446 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) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8484.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7831.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4524.925 Mflops Seclr4(Backtransform (CPU)) : 0.010 2530.090 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.31250 0.42857 24 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2539278 -3.2538748 -3.2515686 -3.2515136 -3.2384481 -3.2379398 -1.9827764 -1.9826857 -1.9820988 -1.9820650 -1.9820507 -1.9820255 -1.9819902 -1.9819361 -1.9808916 -1.9808652 -1.7450067 -1.7356080 -0.8212931 -0.7838653 -0.5550832 -0.5492537 -0.5369811 -0.5353280 -0.5027528 -0.4313308 -0.2170764 -0.1690274 0.2806559 0.2894940 0.2956779 0.2995850 0.3046614 0.3124449 0.3378347 0.3839250 0.3984917 0.4115640 0.4263161 0.4306886 0.4992479 0.5556804 0.5794782 0.5812747 0.5813571 0.5830464 0.6886021 0.6900756 0.7062036 0.7311329 0.7901522 0.8084526 0.8188256 0.8215551 0.8244418 0.8325323 0.8346013 0.8347505 0.8395598 0.8415530 0.8473679 0.8563872 0.8573006 0.8643920 0.8999148 0.9003329 0.9070798 0.9300068 0.9351133 0.9836752 0.9917691 1.0102425 1.0507336 1.0820572 1.0952650 1.1414776 1.1860264 1.2098143 1.2565859 1.2583214 1.2959077 1.3413678 1.3897328 1.4537638 1.4898673 1.5456362 1.5911499 1.6290383 1.6674403 1.6757281 1.7140868 1.7255357 1.7549084 1.8471389 1.8539191 1.8931685 1.9452874 1.9510849 1.9663191 1.9952665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10978.310 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8233.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4542.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 2480.040 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.37500 0.00000 25 MATRIX SIZE 996 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2535693 -3.2535034 -3.2519457 -3.2518784 -3.2383685 -3.2380138 -1.9827536 -1.9826430 -1.9820685 -1.9820623 -1.9820577 -1.9820281 -1.9819497 -1.9819460 -1.9808665 -1.9808652 -1.7429062 -1.7364110 -0.8216029 -0.7975363 -0.5514088 -0.5495148 -0.5377588 -0.5368631 -0.4888197 -0.4381822 -0.2063841 -0.1702147 0.2740504 0.2887106 0.3003036 0.3056888 0.3063370 0.3273736 0.3546385 0.3588274 0.4074247 0.4076875 0.4174167 0.4254021 0.5118413 0.5508857 0.5681479 0.5690243 0.5772967 0.5826505 0.6762843 0.6889110 0.6898288 0.7243601 0.7906147 0.8066289 0.8190225 0.8260535 0.8304852 0.8314742 0.8361141 0.8370493 0.8378569 0.8403853 0.8465450 0.8553549 0.8605988 0.8651531 0.8973284 0.9136712 0.9173998 0.9198360 0.9486323 0.9577231 1.0066758 1.0274412 1.0748133 1.0823586 1.1049102 1.1507991 1.1989936 1.2198823 1.2477787 1.2854490 1.3312019 1.3346654 1.3512683 1.3811378 1.4480378 1.5445071 1.5701873 1.5888728 1.6641607 1.6974107 1.7786944 1.7978416 1.8265110 1.8521599 1.9425572 1.9435601 1.9614892 1.9670265 1.9721057 1.9838520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8184.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8184.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4515.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 2445.389 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.14286 26 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2535697 -3.2535038 -3.2519454 -3.2518774 -3.2383666 -3.2380150 -1.9827463 -1.9826588 -1.9820723 -1.9820702 -1.9820583 -1.9820294 -1.9819535 -1.9819256 -1.9808642 -1.9808609 -1.7429060 -1.7364113 -0.8216044 -0.7975445 -0.5514083 -0.5493641 -0.5377592 -0.5368910 -0.4889264 -0.4382499 -0.2060836 -0.1703920 0.2753342 0.2887394 0.3002984 0.3036733 0.3063336 0.3275266 0.3414822 0.3721412 0.4058712 0.4084624 0.4191226 0.4252665 0.5117214 0.5511335 0.5680298 0.5690037 0.5771049 0.5817614 0.6782242 0.6903039 0.6930333 0.7242194 0.7902080 0.8073690 0.8182891 0.8260118 0.8288081 0.8318865 0.8359987 0.8363677 0.8391267 0.8404810 0.8463088 0.8560378 0.8611059 0.8645799 0.8949805 0.9117082 0.9197713 0.9224368 0.9350115 0.9678055 1.0022552 1.0305299 1.0596878 1.0748868 1.1152261 1.1606260 1.1945351 1.2090370 1.2464396 1.2841781 1.3304937 1.3411497 1.3548557 1.4091876 1.4515145 1.5455985 1.5745277 1.5812000 1.6680157 1.6899825 1.7771152 1.7919555 1.8089107 1.8568250 1.9260823 1.9367917 1.9503940 1.9590202 1.9692223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10978.310 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8233.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4542.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 2455.240 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.37500 0.28571 27 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2535698 -3.2535036 -3.2519451 -3.2518777 -3.2383669 -3.2380156 -1.9827459 -1.9826601 -1.9820710 -1.9820665 -1.9820534 -1.9820298 -1.9819532 -1.9819330 -1.9808734 -1.9808630 -1.7429053 -1.7364124 -0.8216110 -0.7975568 -0.5514078 -0.5490174 -0.5377599 -0.5369622 -0.4891629 -0.4384051 -0.2053951 -0.1708038 0.2790859 0.2888675 0.3002813 0.3003881 0.3035412 0.3278727 0.3303407 0.3840462 0.4028944 0.4114125 0.4218439 0.4245077 0.5114460 0.5517706 0.5677541 0.5689534 0.5767144 0.5796973 0.6834817 0.6937492 0.6999779 0.7234809 0.7894124 0.8086853 0.8172482 0.8252045 0.8258179 0.8322886 0.8355968 0.8364964 0.8397971 0.8406042 0.8451275 0.8572803 0.8627748 0.8632493 0.8903165 0.9082660 0.9196381 0.9232853 0.9283130 0.9739791 0.9939036 1.0325962 1.0390808 1.0744191 1.1155983 1.1625517 1.1909037 1.2107111 1.2357855 1.2814639 1.3394779 1.3538785 1.3627655 1.4517091 1.4615828 1.5574960 1.5683781 1.5904333 1.6669153 1.6735345 1.7642267 1.7682163 1.7832387 1.8641483 1.9038409 1.9261759 1.9293812 1.9492781 1.9772812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10846.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8134.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4488.237 Mflops Seclr4(Backtransform (CPU)) : 0.010 2435.558 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.37500 0.42857 28 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2535699 -3.2535042 -3.2519440 -3.2518773 -3.2383656 -3.2380163 -1.9827484 -1.9826528 -1.9820640 -1.9820414 -1.9820370 -1.9820206 -1.9819701 -1.9819267 -1.9808707 -1.9808425 -1.7429045 -1.7364131 -0.8216148 -0.7975657 -0.5514075 -0.5487294 -0.5377597 -0.5370272 -0.4893521 -0.4385288 -0.2048287 -0.1711480 0.2846159 0.2885617 0.2976771 0.2982792 0.3002705 0.3254505 0.3281580 0.3901669 0.4009950 0.4152910 0.4227319 0.4235404 0.5112209 0.5523785 0.5675404 0.5689226 0.5764224 0.5779914 0.6885673 0.6970096 0.7054930 0.7223572 0.7888500 0.8085589 0.8183908 0.8236976 0.8238074 0.8330983 0.8347351 0.8383743 0.8398932 0.8402560 0.8439887 0.8582863 0.8618936 0.8656446 0.8869818 0.9057246 0.9100616 0.9253320 0.9333050 0.9751830 0.9900798 1.0150423 1.0472682 1.0733098 1.1120350 1.1515421 1.1894526 1.2216346 1.2353007 1.2793810 1.3396524 1.3644967 1.3690138 1.4732777 1.4746094 1.5609642 1.5817743 1.6170782 1.6594261 1.6709423 1.7126141 1.7265387 1.7972633 1.8608932 1.9018190 1.9040544 1.9375462 1.9458868 1.9954820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4597.701 Mflops Seclr4(Backtransform (CPU)) : 0.010 2525.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.43750 0.00000 29 MATRIX SIZE 1000 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2531781 -3.2531030 -3.2523493 -3.2522748 -3.2382808 -3.2380995 -1.9827270 -1.9826478 -1.9820786 -1.9820712 -1.9820558 -1.9820352 -1.9819596 -1.9819508 -1.9808811 -1.9808565 -1.7408825 -1.7375654 -0.8199299 -0.8081959 -0.5476537 -0.5469069 -0.5406814 -0.5394765 -0.4747919 -0.4484936 -0.1942599 -0.1752822 0.2740591 0.2831555 0.3055847 0.3063146 0.3075410 0.3191171 0.3627479 0.3686728 0.4083103 0.4086012 0.4134460 0.4219446 0.5252303 0.5501203 0.5538743 0.5597117 0.5747176 0.5778231 0.6792519 0.6871692 0.6954269 0.7129973 0.7924194 0.8002679 0.8220124 0.8274057 0.8312024 0.8312770 0.8360583 0.8389186 0.8393878 0.8398414 0.8479965 0.8577612 0.8611782 0.8638167 0.8881840 0.8935790 0.9192251 0.9210048 0.9509547 0.9590121 1.0284138 1.0290919 1.0558550 1.0724885 1.1225541 1.1680646 1.2010817 1.2245786 1.2419137 1.3002753 1.3183890 1.3326559 1.3484474 1.3617143 1.4994444 1.5703188 1.5774461 1.6202119 1.6678468 1.6695407 1.7608990 1.8106721 1.8474117 1.8608772 1.8806583 1.9222118 1.9407317 1.9528458 1.9915616 1.9930145 1.9940834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10846.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8134.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4488.237 Mflops Seclr4(Backtransform (CPU)) : 0.010 2460.160 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.43750 0.14286 30 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2531779 -3.2531031 -3.2523497 -3.2522739 -3.2382790 -3.2381002 -1.9827170 -1.9826572 -1.9820704 -1.9820621 -1.9820439 -1.9820435 -1.9819509 -1.9819404 -1.9808590 -1.9808570 -1.7408824 -1.7375654 -0.8199326 -0.8082019 -0.5476530 -0.5467829 -0.5406816 -0.5394357 -0.4749190 -0.4485956 -0.1940131 -0.1753352 0.2740241 0.2823827 0.3052939 0.3055957 0.3066810 0.3191843 0.3574095 0.3766761 0.4076042 0.4090719 0.4143433 0.4214645 0.5250784 0.5503430 0.5537315 0.5597382 0.5744244 0.5771326 0.6813226 0.6896098 0.6967859 0.7135204 0.7924119 0.8012485 0.8212860 0.8268196 0.8304225 0.8318608 0.8370892 0.8379646 0.8399520 0.8402716 0.8477659 0.8584907 0.8618312 0.8637184 0.8859675 0.8948061 0.9202403 0.9231652 0.9421911 0.9607706 1.0215970 1.0330058 1.0567881 1.0580135 1.1277398 1.1697098 1.1985911 1.2236678 1.2352889 1.3007026 1.3167844 1.3355781 1.3588222 1.3915243 1.5007246 1.5679819 1.5837604 1.6105899 1.6640980 1.6653521 1.7489672 1.8140683 1.8174409 1.8728923 1.8769046 1.9378071 1.9385530 1.9445059 1.9847957 1.9897384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10945.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7577.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4236.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 2475.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.43750 0.28571 31 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2531776 -3.2531028 -3.2523500 -3.2522747 -3.2382797 -3.2381001 -1.9827187 -1.9826622 -1.9820599 -1.9820590 -1.9820491 -1.9820486 -1.9819496 -1.9819396 -1.9808704 -1.9808534 -1.7408821 -1.7375661 -0.8199431 -0.8082152 -0.5476534 -0.5465008 -0.5406826 -0.5393501 -0.4752067 -0.4488268 -0.1934486 -0.1754650 0.2741719 0.2802390 0.3034845 0.3045586 0.3056089 0.3193250 0.3535427 0.3865537 0.4059864 0.4110066 0.4157316 0.4199710 0.5247342 0.5508899 0.5533982 0.5598033 0.5737864 0.5755639 0.6861993 0.6951473 0.7000408 0.7145048 0.7928668 0.8035205 0.8194930 0.8247839 0.8283776 0.8317538 0.8369393 0.8377973 0.8398337 0.8402204 0.8468395 0.8595143 0.8631194 0.8639072 0.8818093 0.8959018 0.9228696 0.9280730 0.9298672 0.9583612 1.0066687 1.0306621 1.0427574 1.0620036 1.1288220 1.1631458 1.1933259 1.2202748 1.2417672 1.3017930 1.3237144 1.3422467 1.3813109 1.4327079 1.5074406 1.5743896 1.5931514 1.5995213 1.6483572 1.6575069 1.7227600 1.7659334 1.8375287 1.8447701 1.8706138 1.9397540 1.9462154 1.9545096 1.9934683 1.9989865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 988 allocate HS 7.4 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 988 128 allocate hpanel 1.0 MB dimensions 988 128 allocate spanelus 1.0 MB dimensions 988 128 allocate slen 1.0 MB dimensions 988 128 allocate x2 1.0 MB dimensions 988 128 allocate legendre 12.5 MB dimensions 988 13 128 allocate al,bl (row) 0.3 MB dimensions 988 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 988 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8036.919 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8036.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4592.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 2391.553 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.43750 0.42857 32 MATRIX SIZE 988 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2531775 -3.2531033 -3.2523490 -3.2522742 -3.2382782 -3.2380998 -1.9827185 -1.9826628 -1.9820567 -1.9820471 -1.9820363 -1.9820255 -1.9819522 -1.9819296 -1.9808478 -1.9808399 -1.7408817 -1.7375665 -0.8199495 -0.8082248 -0.5476534 -0.5462696 -0.5406828 -0.5392838 -0.4754366 -0.4490127 -0.1929845 -0.1755798 0.2751343 0.2774799 0.3023586 0.3029058 0.3056201 0.3194455 0.3521666 0.3927798 0.4049576 0.4134714 0.4165794 0.4176413 0.5244640 0.5513962 0.5531355 0.5598666 0.5732977 0.5743011 0.6904032 0.6998060 0.7030465 0.7149817 0.7939125 0.8052360 0.8187335 0.8224146 0.8268868 0.8319338 0.8364384 0.8389406 0.8394991 0.8409759 0.8464904 0.8604740 0.8641897 0.8647061 0.8787636 0.8964207 0.9220927 0.9250654 0.9323654 0.9552453 0.9974459 1.0119334 1.0504065 1.0644273 1.1253056 1.1532118 1.1964866 1.2091663 1.2608886 1.3028829 1.3314067 1.3477934 1.3912801 1.4528057 1.5199261 1.5817543 1.6010080 1.6176530 1.6343475 1.6529861 1.6964105 1.7185911 1.8090222 1.8582431 1.8625040 1.9450681 1.9463128 1.9579652 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) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8636.948 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8636.948 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4765.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 2560.360 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.50000 0.00000 33 MATRIX SIZE 1012 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2527669 -3.2527669 -3.2526881 -3.2526881 -3.2381902 -3.2381902 -1.9827032 -1.9827032 -1.9820838 -1.9820838 -1.9820808 -1.9820808 -1.9819531 -1.9819531 -1.9808897 -1.9808897 -1.7390712 -1.7390712 -0.8156107 -0.8156107 -0.5440222 -0.5440222 -0.5431988 -0.5431988 -0.4610612 -0.4610612 -0.1834819 -0.1834819 0.2767609 0.2767609 0.3076358 0.3076358 0.3118207 0.3118207 0.3702182 0.3702182 0.4105052 0.4105052 0.4139108 0.4139108 0.5393997 0.5393997 0.5531153 0.5531153 0.5748395 0.5748395 0.6835602 0.6835602 0.7033524 0.7033524 0.7951650 0.7951650 0.8250561 0.8250561 0.8315703 0.8315703 0.8370746 0.8370746 0.8388981 0.8388981 0.8563218 0.8563218 0.8598087 0.8598087 0.8853737 0.8853737 0.9202685 0.9202685 0.9552190 0.9552190 1.0392775 1.0392775 1.0522316 1.0522316 1.1437114 1.1437114 1.2303165 1.2303165 1.2610526 1.2610526 1.3158298 1.3158298 1.3600600 1.3600600 1.5580771 1.5580771 1.6075930 1.6075930 1.6500515 1.6500515 1.7899228 1.7899228 1.8620991 1.8620991 1.8713468 1.8713468 1.9614304 1.9614304 1.9754477 1.9754477 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8484.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7831.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4848.134 Mflops Seclr4(Backtransform (CPU)) : 0.010 2530.090 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.50000 0.14286 34 MATRIX SIZE 1006 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2527666 -3.2527666 -3.2526884 -3.2526884 -3.2381894 -3.2381894 -1.9826995 -1.9826995 -1.9820789 -1.9820789 -1.9820708 -1.9820708 -1.9819529 -1.9819529 -1.9808685 -1.9808685 -1.7390710 -1.7390710 -0.8156153 -0.8156153 -0.5440227 -0.5440227 -0.5431092 -0.5431092 -0.4611836 -0.4611836 -0.1833705 -0.1833705 0.2759391 0.2759391 0.3068033 0.3068033 0.3118479 0.3118479 0.3719058 0.3719058 0.4104577 0.4104577 0.4139959 0.4139959 0.5392360 0.5392360 0.5532343 0.5532343 0.5743980 0.5743980 0.6855829 0.6855829 0.7043820 0.7043820 0.7959457 0.7959457 0.8242948 0.8242948 0.8313022 0.8313022 0.8375574 0.8375574 0.8387906 0.8387906 0.8564871 0.8564871 0.8604881 0.8604881 0.8851641 0.8851641 0.9219079 0.9219079 0.9510975 0.9510975 1.0413030 1.0413030 1.0432717 1.0432717 1.1461089 1.1461089 1.2209134 1.2209134 1.2668733 1.2668733 1.3176577 1.3176577 1.3780425 1.3780425 1.5590766 1.5590766 1.6090995 1.6090995 1.6404611 1.6404611 1.7722296 1.7722296 1.8657542 1.8657542 1.8747601 1.8747601 1.9542205 1.9542205 1.9947097 1.9947097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8085.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8085.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4791.600 Mflops Seclr4(Backtransform (CPU)) : 0.010 2401.245 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.50000 0.28571 35 MATRIX SIZE 990 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2527655 -3.2527655 -3.2526881 -3.2526881 -3.2381889 -3.2381889 -1.9826870 -1.9826870 -1.9820506 -1.9820506 -1.9820430 -1.9820430 -1.9819423 -1.9819423 -1.9808449 -1.9808449 -1.7390711 -1.7390711 -0.8156256 -0.8156256 -0.5440217 -0.5440217 -0.5429111 -0.5429111 -0.4614595 -0.4614595 -0.1831202 -0.1831202 0.2740253 0.2740253 0.3052624 0.3052624 0.3119013 0.3119013 0.3754073 0.3754073 0.4103427 0.4103427 0.4141945 0.4141945 0.5388809 0.5388809 0.5535259 0.5535259 0.5734116 0.5734116 0.6902606 0.6902606 0.7067972 0.7067972 0.7981048 0.7981048 0.8223797 0.8223797 0.8305561 0.8305561 0.8386259 0.8386259 0.8387168 0.8387168 0.8564111 0.8564111 0.8619704 0.8619704 0.8851482 0.8851482 0.9256948 0.9256948 0.9428901 0.9428901 1.0202585 1.0202585 1.0511022 1.0511022 1.1451990 1.1451990 1.2084199 1.2084199 1.2824757 1.2824757 1.3220237 1.3220237 1.4070915 1.4070915 1.5700133 1.5700133 1.6127063 1.6127063 1.6210266 1.6210266 1.7358322 1.7358322 1.8407999 1.8407999 1.9016611 1.9016611 1.9514506 1.9514506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10846.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8134.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4820.699 Mflops Seclr4(Backtransform (CPU)) : 0.010 2410.957 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.50000 0.42857 36 MATRIX SIZE 992 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2527655 -3.2527655 -3.2526882 -3.2526882 -3.2381891 -3.2381891 -1.9826881 -1.9826881 -1.9820543 -1.9820543 -1.9820429 -1.9820429 -1.9819444 -1.9819444 -1.9808479 -1.9808479 -1.7390712 -1.7390712 -0.8156353 -0.8156353 -0.5440221 -0.5440221 -0.5427526 -0.5427526 -0.4616828 -0.4616828 -0.1829196 -0.1829196 0.2724391 0.2724391 0.3042918 0.3042918 0.3119437 0.3119437 0.3779595 0.3779595 0.4102507 0.4102507 0.4143644 0.4143644 0.5385941 0.5385941 0.5537803 0.5537803 0.5726168 0.5726168 0.6941434 0.6941434 0.7087756 0.7087756 0.8001960 0.8001960 0.8202161 0.8202161 0.8296049 0.8296049 0.8381319 0.8381319 0.8390846 0.8390846 0.8557926 0.8557926 0.8628422 0.8628422 0.8850819 0.8850819 0.9288242 0.9288242 0.9369668 0.9369668 1.0050137 1.0050137 1.0565373 1.0565373 1.1403437 1.1403437 1.2036108 1.2036108 1.2969564 1.2969564 1.3257824 1.3257824 1.4200700 1.4200700 1.5948460 1.5948460 1.6068782 1.6068782 1.6185317 1.6185317 1.6980298 1.6980298 1.8139531 1.8139531 1.9218743 1.9218743 1.9556902 1.9556902 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) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8509.561 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7854.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4254.781 Mflops Seclr4(Backtransform (CPU)) : 0.010 2560.474 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.06250 0.00000 37 MATRIX SIZE 1007 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2548511 -3.2546532 -3.2507624 -3.2505661 -3.2386445 -3.2377579 -1.9829029 -1.9827151 -1.9821231 -1.9821050 -1.9819854 -1.9819777 -1.9819402 -1.9819177 -1.9809254 -1.9809001 -1.7508040 -1.7346840 -0.8151546 -0.7259961 -0.5679596 -0.5548471 -0.5348003 -0.5338985 -0.5314951 -0.4380536 -0.2435316 -0.1698238 0.2415568 0.2679011 0.2855785 0.2862016 0.3000137 0.3648032 0.3677594 0.3767780 0.4070865 0.4177975 0.4312229 0.4396142 0.4711632 0.5629062 0.5885733 0.6097386 0.6103890 0.6178603 0.6610763 0.6893551 0.7457969 0.7669637 0.7679325 0.8049871 0.8154137 0.8234764 0.8285453 0.8328344 0.8373799 0.8375307 0.8437631 0.8443269 0.8479736 0.8541071 0.8562589 0.8600755 0.8629273 0.8832360 0.8986309 0.9318025 0.9518057 0.9823358 0.9973178 1.0594690 1.0611052 1.0689373 1.1006453 1.1016467 1.1107225 1.2043717 1.2372447 1.2544271 1.2654410 1.3850929 1.3875767 1.4634997 1.4719666 1.5056988 1.5557963 1.5570680 1.5924140 1.5991196 1.6685972 1.6965575 1.7630586 1.7670535 1.8854813 1.9028766 1.9195748 1.9393405 1.9446697 1.9673987 1.9966119 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8611.369 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7948.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4305.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 2580.856 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.06250 0.14286 38 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2548510 -3.2546529 -3.2507629 -3.2505673 -3.2386435 -3.2377578 -1.9829372 -1.9827216 -1.9821233 -1.9821063 -1.9819953 -1.9819800 -1.9819355 -1.9819291 -1.9809274 -1.9808801 -1.7508031 -1.7346850 -0.8151385 -0.7259994 -0.5680096 -0.5548478 -0.5351715 -0.5337732 -0.5314954 -0.4374888 -0.2442245 -0.1692931 0.2356440 0.2677881 0.2854405 0.2859651 0.3081368 0.3660982 0.3687909 0.3756825 0.4041359 0.4131984 0.4349452 0.4421849 0.4711679 0.5639315 0.5897273 0.6097041 0.6104362 0.6178480 0.6611360 0.6835176 0.7380191 0.7683953 0.7725714 0.8016468 0.8150951 0.8255326 0.8307865 0.8330737 0.8368445 0.8383229 0.8435392 0.8458595 0.8481821 0.8543696 0.8569712 0.8620441 0.8624401 0.8836859 0.8962323 0.9318792 0.9521229 0.9853338 0.9927550 1.0502352 1.0619626 1.0676603 1.1053605 1.1060012 1.1157865 1.1930182 1.2398692 1.2497453 1.2578695 1.3817386 1.4039596 1.4574401 1.4674003 1.5339686 1.5513880 1.5669914 1.5928651 1.6062210 1.6670512 1.6891876 1.7624649 1.7640725 1.8637001 1.8839505 1.9064516 1.9468501 1.9559930 1.9816910 1.9942821 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) : 0.3 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8895.522 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7624.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4591.237 Mflops Seclr4(Backtransform (CPU)) : 0.020 1318.661 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.06250 0.28571 39 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2548521 -3.2546535 -3.2507628 -3.2505674 -3.2386433 -3.2377610 -1.9829405 -1.9827343 -1.9821260 -1.9821080 -1.9820269 -1.9820160 -1.9819426 -1.9819376 -1.9809651 -1.9809108 -1.7508015 -1.7346874 -0.8151089 -0.7260037 -0.5681208 -0.5548465 -0.5358519 -0.5336373 -0.5314981 -0.4362234 -0.2457605 -0.1681261 0.2254866 0.2675281 0.2851274 0.2855663 0.3242932 0.3692249 0.3694682 0.3735546 0.3990388 0.4055329 0.4402066 0.4468282 0.4711757 0.5662991 0.5927507 0.6096541 0.6104860 0.6178316 0.6612758 0.6715102 0.7262087 0.7668024 0.7792639 0.7966033 0.8145812 0.8317039 0.8337868 0.8339306 0.8366688 0.8392401 0.8430466 0.8474285 0.8503345 0.8548927 0.8574641 0.8612792 0.8668525 0.8847069 0.8908724 0.9322036 0.9552150 0.9848806 0.9916283 1.0322441 1.0592638 1.0640400 1.1134268 1.1165965 1.1346379 1.1732674 1.2332607 1.2367876 1.2426029 1.3747345 1.4412205 1.4598682 1.4759459 1.5444074 1.5629138 1.5851503 1.5962911 1.6342337 1.6592261 1.6706321 1.7416250 1.7614360 1.8188971 1.8773161 1.9003332 1.9493150 1.9572460 1.9874489 1.9877296 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8019.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4484.261 Mflops Seclr4(Backtransform (CPU)) : 0.010 2596.195 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.06250 0.42857 40 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2548505 -3.2546529 -3.2507620 -3.2505668 -3.2386431 -3.2377604 -1.9829250 -1.9827191 -1.9821285 -1.9820986 -1.9820311 -1.9820192 -1.9819292 -1.9819111 -1.9809643 -1.9809262 -1.7507997 -1.7346892 -0.8150837 -0.7260005 -0.5682098 -0.5548438 -0.5363357 -0.5335763 -0.5314987 -0.4352089 -0.2469730 -0.1672130 0.2190075 0.2673359 0.2848854 0.2852871 0.3387044 0.3628427 0.3729404 0.3749526 0.3961889 0.3997231 0.4433308 0.4498873 0.4711811 0.5683218 0.5958600 0.6096135 0.6103889 0.6178369 0.6614050 0.6623848 0.7186651 0.7641444 0.7820239 0.7946767 0.8146044 0.8349848 0.8354093 0.8357153 0.8370367 0.8393838 0.8445564 0.8506895 0.8545727 0.8548561 0.8580167 0.8595318 0.8696225 0.8850573 0.8869517 0.9330263 0.9615575 0.9802320 0.9963611 1.0192027 1.0502699 1.0642131 1.1200800 1.1233198 1.1588471 1.1656289 1.2030740 1.2312155 1.2339614 1.3701350 1.4467802 1.4826384 1.5101393 1.5457282 1.5706477 1.5921482 1.6041485 1.6460009 1.6520322 1.6587655 1.7107943 1.7613577 1.7937091 1.8903359 1.9109321 1.9475800 1.9498560 1.9690625 1.9737785 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) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8509.561 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7854.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4254.781 Mflops Seclr4(Backtransform (CPU)) : 0.010 2535.122 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.12500 0.00000 41 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2548304 -3.2544414 -3.2509775 -3.2505937 -3.2386168 -3.2377820 -1.9828848 -1.9827235 -1.9821193 -1.9820958 -1.9819947 -1.9819777 -1.9819397 -1.9819334 -1.9809030 -1.9808855 -1.7499231 -1.7347118 -0.8164276 -0.7376146 -0.5687307 -0.5444212 -0.5387581 -0.5324350 -0.5319125 -0.4330699 -0.2406588 -0.1691743 0.2478863 0.2710226 0.2869199 0.2879515 0.2984676 0.3626145 0.3766321 0.3784115 0.3970164 0.4173951 0.4175667 0.4366206 0.4747826 0.5650751 0.5893569 0.5976432 0.6056129 0.6114693 0.6652432 0.6950765 0.7243010 0.7588333 0.7744306 0.8111311 0.8186819 0.8189626 0.8287898 0.8310320 0.8356742 0.8363540 0.8413263 0.8479593 0.8482612 0.8532349 0.8564759 0.8593531 0.8716563 0.8926370 0.9156429 0.9387588 0.9537989 0.9756692 1.0134898 1.0372358 1.0490422 1.0589425 1.0963564 1.1117141 1.1323961 1.2255046 1.2318689 1.2602768 1.2629033 1.3508052 1.4122950 1.4414060 1.4793503 1.4886720 1.5483959 1.5631039 1.5991512 1.6373952 1.6475040 1.7354051 1.7608238 1.8172336 1.8772702 1.9088757 1.9305019 1.9428965 1.9601632 1.9668571 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8611.369 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7381.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4305.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 2555.302 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.12500 0.14286 42 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2548302 -3.2544417 -3.2509775 -3.2505940 -3.2386162 -3.2377827 -1.9828978 -1.9827207 -1.9821311 -1.9821037 -1.9820132 -1.9819856 -1.9819475 -1.9819318 -1.9809171 -1.9808855 -1.7499223 -1.7347127 -0.8164165 -0.7376137 -0.5688025 -0.5444878 -0.5386507 -0.5324386 -0.5320791 -0.4326680 -0.2411303 -0.1688343 0.2426259 0.2709556 0.2868028 0.2877915 0.3055926 0.3636622 0.3729230 0.3808076 0.3949273 0.4109685 0.4237583 0.4391774 0.4747861 0.5657148 0.5903033 0.5978741 0.6055849 0.6114566 0.6653765 0.6896205 0.7213349 0.7594398 0.7781039 0.8088643 0.8168628 0.8214335 0.8306085 0.8316440 0.8358123 0.8367811 0.8408833 0.8484750 0.8490699 0.8533015 0.8562532 0.8593426 0.8726892 0.8931529 0.9116424 0.9385884 0.9524820 0.9823510 1.0083079 1.0347512 1.0380958 1.0652774 1.1020845 1.1123826 1.1350543 1.2066149 1.2447624 1.2553572 1.2589251 1.3491517 1.4200650 1.4376993 1.4707898 1.5199774 1.5521986 1.5703414 1.6026660 1.6391014 1.6499391 1.7271710 1.7600605 1.8095225 1.8639380 1.8891312 1.9119377 1.9395262 1.9594774 1.9800327 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8611.369 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7948.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4305.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 2555.302 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.12500 0.28571 43 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2548302 -3.2544414 -3.2509770 -3.2505938 -3.2386160 -3.2377845 -1.9828933 -1.9827147 -1.9821254 -1.9820915 -1.9820203 -1.9819939 -1.9819446 -1.9819346 -1.9809422 -1.9808945 -1.7499207 -1.7347149 -0.8163938 -0.7376129 -0.5689647 -0.5446308 -0.5383983 -0.5325128 -0.5323981 -0.4317647 -0.2421808 -0.1680812 0.2335854 0.2707015 0.2866447 0.2876353 0.3199612 0.3648496 0.3671361 0.3809996 0.3944751 0.4043727 0.4292059 0.4437881 0.4747963 0.5672020 0.5926011 0.5984541 0.6055266 0.6114368 0.6656777 0.6800123 0.7137856 0.7591336 0.7849568 0.8041685 0.8158415 0.8275727 0.8320288 0.8343151 0.8362219 0.8382276 0.8408871 0.8491738 0.8517091 0.8532169 0.8558037 0.8595887 0.8737431 0.8948633 0.9039910 0.9380108 0.9541193 0.9925095 0.9993932 1.0220523 1.0300837 1.0686693 1.1074572 1.1190245 1.1467442 1.1877577 1.2334915 1.2451968 1.2583327 1.3466654 1.4223266 1.4609797 1.4767990 1.5391730 1.5682044 1.5968474 1.6147666 1.6490364 1.6540931 1.7046543 1.7573911 1.7690025 1.8269351 1.8710861 1.9021974 1.9353263 1.9500395 1.9833090 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) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8739.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8067.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4661.209 Mflops Seclr4(Backtransform (CPU)) : 0.010 2580.640 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.12500 0.42857 44 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2548297 -3.2544422 -3.2509776 -3.2505938 -3.2386161 -3.2377852 -1.9829065 -1.9827179 -1.9821153 -1.9820967 -1.9820325 -1.9820098 -1.9819608 -1.9819178 -1.9809498 -1.9809136 -1.7499191 -1.7347166 -0.8163745 -0.7376146 -0.5690961 -0.5447421 -0.5381827 -0.5328124 -0.5324272 -0.4310406 -0.2430152 -0.1674879 0.2278043 0.2704772 0.2865268 0.2875584 0.3339002 0.3552331 0.3691700 0.3801006 0.3962676 0.3998902 0.4323075 0.4468257 0.4747980 0.5684491 0.5946492 0.5989539 0.6054621 0.6114339 0.6658812 0.6738724 0.7075710 0.7571796 0.7901047 0.7999370 0.8154649 0.8320642 0.8330011 0.8359796 0.8366373 0.8383982 0.8434712 0.8486437 0.8520446 0.8544667 0.8563180 0.8600276 0.8713956 0.8964792 0.8993820 0.9380380 0.9583185 0.9881894 1.0032363 1.0131832 1.0239068 1.0684357 1.1081145 1.1236616 1.1679840 1.1797274 1.2075114 1.2367037 1.2588153 1.3446522 1.4211300 1.4739649 1.5031930 1.5575125 1.5795751 1.6180709 1.6245361 1.6394483 1.6834129 1.6936303 1.7104329 1.7573685 1.7778271 1.8849687 1.9088109 1.9328674 1.9443900 1.9641849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4444.444 Mflops Seclr4(Backtransform (CPU)) : 0.010 2500.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.18750 0.00000 45 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2547281 -3.2541645 -3.2512599 -3.2507028 -3.2385730 -3.2378215 -1.9828556 -1.9826999 -1.9821103 -1.9820856 -1.9820035 -1.9819765 -1.9819507 -1.9819285 -1.9808890 -1.9808801 -1.7485399 -1.7348140 -0.8182974 -0.7532108 -0.5671317 -0.5443882 -0.5372908 -0.5335020 -0.5236985 -0.4284401 -0.2354344 -0.1682536 0.2570896 0.2758314 0.2893020 0.2913085 0.2991800 0.3565908 0.3753200 0.3757839 0.3974275 0.4045390 0.4159071 0.4326022 0.4808551 0.5642441 0.5876121 0.5898593 0.5988970 0.6032126 0.6695891 0.6976417 0.7019711 0.7508206 0.7826761 0.8144202 0.8145607 0.8242860 0.8279741 0.8282790 0.8324016 0.8362517 0.8393131 0.8491385 0.8496789 0.8512875 0.8548418 0.8620015 0.8842122 0.9025709 0.9304775 0.9498028 0.9512782 0.9691511 1.0075821 1.0328341 1.0460518 1.0629459 1.0877507 1.1157863 1.1687898 1.2314916 1.2427405 1.2548685 1.2669264 1.3215210 1.4181939 1.4293739 1.4729794 1.4839766 1.5573752 1.5615094 1.6090889 1.6344760 1.6858249 1.7559013 1.7983056 1.8590874 1.8713955 1.9273428 1.9406791 1.9503033 1.9597791 1.9959727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8358.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7715.408 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4313.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 2505.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.18750 0.14286 46 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2547282 -3.2541645 -3.2512606 -3.2507030 -3.2385722 -3.2378221 -1.9828646 -1.9827005 -1.9821062 -1.9820876 -1.9820171 -1.9819751 -1.9819568 -1.9819218 -1.9808979 -1.9808701 -1.7485393 -1.7348148 -0.8182905 -0.7532116 -0.5672055 -0.5442483 -0.5374627 -0.5335006 -0.5237027 -0.4282181 -0.2356191 -0.1681542 0.2533744 0.2760475 0.2889197 0.2910308 0.3044169 0.3566087 0.3670588 0.3834707 0.3931321 0.4057635 0.4170599 0.4351787 0.4808447 0.5644626 0.5880163 0.5903437 0.5988660 0.6032035 0.6698875 0.6909877 0.7056072 0.7507422 0.7851157 0.8123436 0.8156806 0.8222469 0.8282107 0.8319812 0.8332099 0.8362721 0.8390105 0.8494207 0.8504577 0.8517531 0.8546710 0.8609444 0.8839877 0.9034501 0.9252725 0.9430272 0.9545662 0.9792242 1.0030257 1.0221977 1.0446163 1.0655943 1.0961650 1.1163292 1.1666949 1.2117005 1.2480407 1.2603555 1.2691538 1.3183671 1.4107459 1.4392511 1.4686465 1.5118997 1.5578814 1.5705299 1.6100656 1.6423989 1.6874284 1.7586959 1.7846024 1.8424048 1.8616584 1.9048753 1.9325237 1.9370624 1.9648461 1.9791162 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8509.561 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7854.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4254.781 Mflops Seclr4(Backtransform (CPU)) : 0.010 2535.122 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.18750 0.28571 47 MATRIX SIZE 1007 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2547281 -3.2541650 -3.2512605 -3.2507029 -3.2385721 -3.2378241 -1.9828560 -1.9826949 -1.9821045 -1.9820756 -1.9820246 -1.9819850 -1.9819688 -1.9819310 -1.9809194 -1.9808769 -1.7485379 -1.7348168 -0.8182766 -0.7532136 -0.5673704 -0.5439086 -0.5378748 -0.5334973 -0.5237110 -0.4277195 -0.2360340 -0.1679320 0.2467070 0.2759743 0.2887160 0.2911590 0.3149846 0.3521878 0.3629339 0.3829964 0.3955446 0.4023916 0.4214136 0.4396749 0.4808175 0.5650138 0.5890014 0.5912825 0.5987973 0.6031580 0.6706625 0.6859630 0.7035369 0.7501473 0.7910655 0.8084540 0.8157656 0.8239407 0.8292281 0.8339174 0.8355292 0.8366460 0.8388011 0.8495796 0.8511031 0.8535399 0.8551017 0.8587952 0.8812056 0.9058809 0.9169935 0.9350625 0.9618793 0.9851203 1.0001160 1.0078980 1.0408655 1.0703798 1.0982412 1.1246763 1.1657798 1.1932753 1.2341189 1.2555863 1.2834493 1.3166696 1.4074225 1.4497050 1.4772052 1.5487164 1.5783420 1.5874085 1.6193355 1.6597490 1.6912190 1.7508959 1.7630344 1.7893179 1.8313256 1.8689356 1.9164813 1.9262086 1.9575293 1.9725279 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8713.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8043.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4356.993 Mflops Seclr4(Backtransform (CPU)) : 0.020 1287.781 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.18750 0.42857 48 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2547287 -3.2541653 -3.2512609 -3.2507031 -3.2385725 -3.2378248 -1.9828487 -1.9826998 -1.9821190 -1.9820780 -1.9820477 -1.9820091 -1.9819788 -1.9819306 -1.9809283 -1.9809044 -1.7485365 -1.7348184 -0.8182648 -0.7532163 -0.5675024 -0.5436031 -0.5382386 -0.5334962 -0.5237176 -0.4273182 -0.2363663 -0.1677550 0.2423026 0.2757404 0.2887533 0.2913767 0.3264714 0.3419096 0.3636985 0.3802550 0.3987350 0.4005128 0.4244100 0.4425905 0.4807843 0.5655305 0.5898654 0.5918559 0.5987386 0.6030912 0.6714698 0.6863681 0.6975981 0.7486981 0.7974868 0.8037771 0.8156666 0.8282190 0.8298742 0.8355047 0.8358172 0.8370498 0.8386310 0.8470673 0.8516982 0.8529753 0.8566034 0.8608890 0.8749598 0.9079607 0.9128285 0.9311758 0.9689004 0.9764139 0.9979909 1.0100742 1.0374769 1.0766546 1.0902485 1.1270036 1.1725013 1.1923163 1.2142208 1.2486331 1.2902086 1.3169154 1.4061422 1.4533976 1.4932082 1.5764178 1.5961844 1.6082200 1.6458064 1.6782743 1.6927362 1.7138659 1.7406139 1.7537067 1.7873305 1.8663127 1.9082591 1.9164025 1.9490415 1.9764180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8358.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8358.358 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4313.991 Mflops Seclr4(Backtransform (CPU)) : 0.020 1239.976 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.25000 0.00000 49 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2545500 -3.2538328 -3.2516005 -3.2508897 -3.2385145 -3.2378757 -1.9828187 -1.9826818 -1.9820983 -1.9820745 -1.9820366 -1.9819825 -1.9819751 -1.9819297 -1.9808893 -1.9808837 -1.7467732 -1.7350637 -0.8203373 -0.7698488 -0.5640297 -0.5485930 -0.5350075 -0.5347686 -0.5110143 -0.4267367 -0.2275702 -0.1674871 0.2660179 0.2817948 0.2925035 0.2975966 0.3022899 0.3453253 0.3625453 0.3658998 0.4027644 0.4069765 0.4157872 0.4280555 0.4891548 0.5585963 0.5826014 0.5889616 0.5900563 0.5937828 0.6722869 0.6853489 0.6983118 0.7407638 0.7880580 0.8141607 0.8183432 0.8231966 0.8270259 0.8291390 0.8300839 0.8365693 0.8380286 0.8470003 0.8504323 0.8505009 0.8561036 0.8634646 0.8938450 0.9103837 0.9309444 0.9527843 0.9561947 0.9643553 0.9830185 1.0361704 1.0634202 1.0717996 1.0933769 1.1112785 1.2176016 1.2355762 1.2402949 1.2427492 1.2772550 1.3072227 1.4009666 1.4232588 1.4671646 1.4894474 1.5662765 1.5817306 1.5828800 1.6718796 1.7289547 1.7724742 1.8544827 1.8545148 1.8935996 1.9005545 1.9702283 1.9728750 1.9841220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8159.555 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8159.555 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4211.383 Mflops Seclr4(Backtransform (CPU)) : 0.010 2465.122 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.25000 0.14286 50 MATRIX SIZE 993 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2545494 -3.2538325 -3.2515998 -3.2508896 -3.2385130 -3.2378756 -1.9828113 -1.9826730 -1.9820928 -1.9820695 -1.9820332 -1.9819744 -1.9819598 -1.9819183 -1.9808763 -1.9808606 -1.7467726 -1.7350642 -0.8203327 -0.7698500 -0.5640923 -0.5484233 -0.5350150 -0.5349054 -0.5110150 -0.4266586 -0.2274933 -0.1675923 0.2652176 0.2822986 0.2915704 0.2964765 0.3049306 0.3426290 0.3574162 0.3723346 0.4013373 0.4059196 0.4177945 0.4305008 0.4891159 0.5587634 0.5828824 0.5887342 0.5900402 0.5937816 0.6728741 0.6838806 0.7012224 0.7404841 0.7893206 0.8129607 0.8189193 0.8233801 0.8247799 0.8305960 0.8327013 0.8369860 0.8380824 0.8471616 0.8510452 0.8516529 0.8563015 0.8624128 0.8922142 0.9118592 0.9289171 0.9392443 0.9610938 0.9708104 0.9867808 1.0278372 1.0530534 1.0789207 1.0971469 1.1172231 1.2037759 1.2114770 1.2446853 1.2681296 1.2781369 1.3030587 1.4005140 1.4314817 1.4703910 1.5038638 1.5686845 1.5797006 1.5966605 1.6766159 1.7280481 1.7759268 1.8341491 1.8436032 1.8777281 1.8857468 1.9596157 1.9630400 1.9774935 1.9891175 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) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8458.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8458.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4229.480 Mflops Seclr4(Backtransform (CPU)) : 0.010 2525.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.25000 0.28571 51 MATRIX SIZE 1005 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2545500 -3.2538329 -3.2516006 -3.2508898 -3.2385142 -3.2378770 -1.9828140 -1.9826708 -1.9820903 -1.9820721 -1.9820461 -1.9819943 -1.9819830 -1.9819389 -1.9809007 -1.9808702 -1.7467714 -1.7350660 -0.8203285 -0.7698574 -0.5642317 -0.5480333 -0.5352643 -0.5350009 -0.5110178 -0.4264864 -0.2273195 -0.1678305 0.2632951 0.2828948 0.2902381 0.2963796 0.3093532 0.3345477 0.3560581 0.3761496 0.4018479 0.4028479 0.4219759 0.4346550 0.4890156 0.5592197 0.5835236 0.5880445 0.5899911 0.5936492 0.6747808 0.6841771 0.7032449 0.7399058 0.7924672 0.8096429 0.8182955 0.8234087 0.8252202 0.8318752 0.8340732 0.8365211 0.8383820 0.8463911 0.8510607 0.8536293 0.8568670 0.8598603 0.8868988 0.9142322 0.9246444 0.9274049 0.9586380 0.9778953 0.9958315 1.0124984 1.0551995 1.0745167 1.0940649 1.1324908 1.1839790 1.1949252 1.2429925 1.2705235 1.2867267 1.3102754 1.4050650 1.4354709 1.4755275 1.5480151 1.5727481 1.5984619 1.6166880 1.6867892 1.7249611 1.7786142 1.7856717 1.8091259 1.8334802 1.8740286 1.9225828 1.9391748 1.9651609 1.9982534 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) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8509.561 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7854.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4254.781 Mflops Seclr4(Backtransform (CPU)) : 0.010 2509.771 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.25000 0.42857 52 MATRIX SIZE 1007 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2545502 -3.2538332 -3.2516005 -3.2508898 -3.2385136 -3.2378782 -1.9828064 -1.9826787 -1.9820898 -1.9820760 -1.9820471 -1.9820029 -1.9819970 -1.9819315 -1.9809060 -1.9808633 -1.7467701 -1.7350674 -0.8203224 -0.7698651 -0.5643404 -0.5477089 -0.5355503 -0.5350058 -0.5110193 -0.4263471 -0.2271786 -0.1680230 0.2616731 0.2827076 0.2903634 0.2967792 0.3148408 0.3254450 0.3566276 0.3765551 0.3988739 0.4059100 0.4246150 0.4372922 0.4889280 0.5596988 0.5840757 0.5873137 0.5899496 0.5934455 0.6768603 0.6877231 0.7010309 0.7392574 0.7965030 0.8064440 0.8174748 0.8254469 0.8261986 0.8333788 0.8348317 0.8357272 0.8388055 0.8441911 0.8514765 0.8538265 0.8553568 0.8631886 0.8801965 0.9124738 0.9216729 0.9249055 0.9559372 0.9841770 0.9917093 1.0136066 1.0623377 1.0688220 1.0868405 1.1333864 1.1720282 1.2014449 1.2335610 1.2675043 1.2864922 1.3212588 1.4087640 1.4372242 1.4817284 1.5757546 1.5892688 1.6407380 1.6437571 1.6865149 1.7098293 1.7272890 1.7618418 1.7893406 1.8109993 1.8648658 1.9046376 1.9265647 1.9485498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8184.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8184.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4515.438 Mflops Seclr4(Backtransform (CPU)) : 0.020 1210.344 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.31250 0.00000 53 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2543001 -3.2534576 -3.2519831 -3.2511464 -3.2384431 -3.2379414 -1.9827642 -1.9826622 -1.9820922 -1.9820692 -1.9820629 -1.9820021 -1.9819705 -1.9819181 -1.9808780 -1.9808627 -1.7447710 -1.7355417 -0.8219243 -0.7854857 -0.5600613 -0.5504294 -0.5370352 -0.5344413 -0.4975189 -0.4291785 -0.2172731 -0.1676612 0.2705790 0.2875090 0.2964856 0.3054357 0.3063202 0.3305849 0.3525191 0.3612260 0.4052653 0.4088332 0.4215515 0.4236520 0.4993189 0.5516904 0.5785775 0.5799118 0.5836483 0.5858461 0.6732256 0.6760129 0.6993079 0.7300176 0.7905608 0.8162769 0.8167972 0.8234509 0.8275388 0.8291090 0.8335826 0.8370099 0.8376063 0.8439595 0.8497522 0.8523229 0.8578506 0.8645164 0.8985152 0.9151517 0.9212517 0.9408188 0.9549455 0.9608309 0.9912400 1.0303650 1.0794305 1.0804279 1.1025741 1.1188070 1.2206513 1.2282842 1.2408812 1.2687260 1.2959070 1.3113638 1.3837113 1.4098942 1.4529990 1.5120955 1.5416413 1.6070166 1.6126683 1.7054111 1.7531160 1.8075310 1.8428475 1.8553446 1.9005819 1.9202182 1.9576408 1.9836359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8184.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8184.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4515.438 Mflops Seclr4(Backtransform (CPU)) : 0.020 1222.695 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.31250 0.14286 54 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2543005 -3.2534577 -3.2519833 -3.2511461 -3.2384426 -3.2379418 -1.9827677 -1.9826602 -1.9820864 -1.9820666 -1.9820459 -1.9820025 -1.9819636 -1.9819279 -1.9808688 -1.9808601 -1.7447705 -1.7355422 -0.8219247 -0.7854889 -0.5601093 -0.5502594 -0.5370370 -0.5345152 -0.4975688 -0.4291930 -0.2170272 -0.1678666 0.2720637 0.2874382 0.2956767 0.3043931 0.3068484 0.3266610 0.3482926 0.3683962 0.4051418 0.4071615 0.4224463 0.4259647 0.4992418 0.5519907 0.5785774 0.5798940 0.5834640 0.5852878 0.6740484 0.6774873 0.7016294 0.7299871 0.7906105 0.8152680 0.8175613 0.8236012 0.8259481 0.8298088 0.8340042 0.8369456 0.8383007 0.8439373 0.8495450 0.8528788 0.8582268 0.8637037 0.8957118 0.9155101 0.9215548 0.9404849 0.9419691 0.9748430 0.9910012 1.0309661 1.0544178 1.0905578 1.1018898 1.1312669 1.2079834 1.2095367 1.2510838 1.2745928 1.2976743 1.3144788 1.3866730 1.4266727 1.4564670 1.5156562 1.5488505 1.5979777 1.6257355 1.7057762 1.7494284 1.8106281 1.8270046 1.8406346 1.8900851 1.9162713 1.9450502 1.9776937 1.9954958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8283.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7646.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4417.831 Mflops Seclr4(Backtransform (CPU)) : 0.010 2465.110 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.31250 0.28571 55 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2543006 -3.2534580 -3.2519834 -3.2511464 -3.2384428 -3.2379424 -1.9827819 -1.9826631 -1.9820876 -1.9820752 -1.9820412 -1.9820129 -1.9819639 -1.9819306 -1.9808881 -1.9808624 -1.7447696 -1.7355437 -0.8219272 -0.7854999 -0.5602133 -0.5498742 -0.5370396 -0.5346911 -0.4976801 -0.4292276 -0.2164664 -0.1683373 0.2762587 0.2874522 0.2931701 0.3038312 0.3057244 0.3184333 0.3464797 0.3757801 0.4020556 0.4085347 0.4243862 0.4294903 0.4990605 0.5527615 0.5786162 0.5797917 0.5829850 0.5839527 0.6773839 0.6805671 0.7060243 0.7300284 0.7904115 0.8123952 0.8190074 0.8233731 0.8238675 0.8314859 0.8344567 0.8360141 0.8391141 0.8435512 0.8487359 0.8544305 0.8579055 0.8627390 0.8903509 0.9100926 0.9256724 0.9308479 0.9408847 0.9836451 0.9945169 1.0237938 1.0445422 1.0852521 1.0991787 1.1455210 1.1854856 1.1988159 1.2533921 1.2726702 1.3004341 1.3338330 1.3943672 1.4402959 1.4706280 1.5366149 1.5680371 1.5974611 1.6425930 1.7043620 1.7411466 1.7823078 1.7920417 1.8299692 1.8667431 1.9129645 1.9203291 1.9601823 1.9791670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8383.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8383.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4471.164 Mflops Seclr4(Backtransform (CPU)) : 0.010 2510.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.31250 0.42857 56 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2543015 -3.2534582 -3.2519833 -3.2511467 -3.2384426 -3.2379435 -1.9827773 -1.9826707 -1.9820893 -1.9820721 -1.9820513 -1.9820224 -1.9819729 -1.9819341 -1.9808905 -1.9808516 -1.7447686 -1.7355448 -0.8219267 -0.7855097 -0.5602911 -0.5495612 -0.5370429 -0.5348418 -0.4977697 -0.4292550 -0.2160077 -0.1687238 0.2816965 0.2878323 0.2902213 0.3010684 0.3042045 0.3140392 0.3464731 0.3788983 0.3994444 0.4114339 0.4256219 0.4315165 0.4989087 0.5534942 0.5786884 0.5796094 0.5821702 0.5832280 0.6807995 0.6836645 0.7085728 0.7302410 0.7902049 0.8100822 0.8206991 0.8223157 0.8231253 0.8330455 0.8349631 0.8359258 0.8393809 0.8419257 0.8479527 0.8550076 0.8558079 0.8653562 0.8863024 0.9026128 0.9259060 0.9300614 0.9407345 0.9873671 0.9974590 1.0138127 1.0498771 1.0781992 1.0962979 1.1426060 1.1714745 1.2073422 1.2549316 1.2657695 1.2989039 1.3487810 1.3999690 1.4516810 1.4704482 1.5644074 1.5827141 1.6283625 1.6634925 1.6957024 1.7165493 1.7277550 1.7671706 1.8349023 1.8522492 1.9020560 1.9201347 1.9474118 1.9639606 1.9957164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 989 128 allocate hpanel 1.0 MB dimensions 989 128 allocate spanelus 1.0 MB dimensions 989 128 allocate slen 1.0 MB dimensions 989 128 allocate x2 1.0 MB dimensions 989 128 allocate legendre 12.6 MB dimensions 989 13 128 allocate al,bl (row) 0.3 MB dimensions 989 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 989 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8061.347 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8061.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4299.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 2445.302 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.37500 0.00000 57 MATRIX SIZE 989 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2539897 -3.2530541 -3.2523941 -3.2514627 -3.2383630 -3.2380168 -1.9827405 -1.9826618 -1.9820812 -1.9820649 -1.9820497 -1.9820075 -1.9819615 -1.9819174 -1.9808746 -1.9808480 -1.7426947 -1.7363206 -0.8223122 -0.7988611 -0.5557089 -0.5498431 -0.5396004 -0.5359396 -0.4839650 -0.4357149 -0.2054315 -0.1697928 0.2708202 0.2885182 0.3007556 0.3061934 0.3117196 0.3202695 0.3555756 0.3624996 0.4064040 0.4079432 0.4201163 0.4252105 0.5108714 0.5459707 0.5699257 0.5721344 0.5752712 0.5808194 0.6730961 0.6738113 0.7010693 0.7201382 0.7920306 0.8090734 0.8195588 0.8268471 0.8290133 0.8296659 0.8365804 0.8371402 0.8387623 0.8420652 0.8478567 0.8542173 0.8596372 0.8647381 0.8952562 0.9098913 0.9180462 0.9240781 0.9534369 0.9646398 1.0097143 1.0248080 1.0735453 1.0866432 1.1075791 1.1545591 1.1936063 1.2222195 1.2442943 1.2903660 1.3251664 1.3308992 1.3653765 1.3889421 1.4477294 1.5430329 1.5479450 1.6265880 1.6389645 1.7200723 1.7559381 1.8132724 1.8336867 1.8514618 1.9193833 1.9312894 1.9502818 1.9618888 1.9735417 1.9971942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8283.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8283.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4417.831 Mflops Seclr4(Backtransform (CPU)) : 0.010 2490.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.37500 0.14286 58 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2539905 -3.2530548 -3.2523942 -3.2514630 -3.2383628 -3.2380180 -1.9827482 -1.9826658 -1.9820872 -1.9820701 -1.9820648 -1.9820319 -1.9819663 -1.9819358 -1.9808660 -1.9808559 -1.7426946 -1.7363208 -0.8223150 -0.7988675 -0.5557424 -0.5496913 -0.5396035 -0.5359468 -0.4840584 -0.4357812 -0.2051333 -0.1699717 0.2714869 0.2876270 0.3004527 0.3063937 0.3091603 0.3217626 0.3478162 0.3713385 0.4053694 0.4085230 0.4207305 0.4256116 0.5107602 0.5463212 0.5698840 0.5719189 0.5752448 0.5801030 0.6743541 0.6755885 0.7028951 0.7206959 0.7917332 0.8097291 0.8186136 0.8253326 0.8285250 0.8309435 0.8356012 0.8365396 0.8392120 0.8420541 0.8471925 0.8544795 0.8593775 0.8643744 0.8921451 0.9101073 0.9189683 0.9259419 0.9442824 0.9728872 1.0055820 1.0277407 1.0626387 1.0775301 1.1144083 1.1619313 1.1898244 1.2100956 1.2423287 1.2898211 1.3299004 1.3371362 1.3685181 1.4139560 1.4495468 1.5475655 1.5495036 1.6167994 1.6438793 1.7147820 1.7557325 1.8048264 1.8162639 1.8577991 1.9150423 1.9227871 1.9442681 1.9589657 1.9683146 1.9934848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8258.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7623.284 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4404.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 2485.022 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.37500 0.28571 59 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2539905 -3.2530543 -3.2523942 -3.2514628 -3.2383629 -3.2380185 -1.9827487 -1.9826582 -1.9820816 -1.9820634 -1.9820582 -1.9820305 -1.9819598 -1.9819352 -1.9808765 -1.9808592 -1.7426939 -1.7363218 -0.8223212 -0.7988778 -0.5558108 -0.5493483 -0.5396101 -0.5359681 -0.4842644 -0.4359286 -0.2044494 -0.1703870 0.2735353 0.2853637 0.2996789 0.3027148 0.3082849 0.3243516 0.3405884 0.3805369 0.4028942 0.4111756 0.4216124 0.4261132 0.5105154 0.5471915 0.5697973 0.5714497 0.5752017 0.5784365 0.6779818 0.6792569 0.7071888 0.7219120 0.7911005 0.8108175 0.8173214 0.8232892 0.8272499 0.8324996 0.8357629 0.8361943 0.8396059 0.8420482 0.8458425 0.8554924 0.8589723 0.8648317 0.8885751 0.9054591 0.9222643 0.9293315 0.9368454 0.9797140 0.9977230 1.0314003 1.0424593 1.0746363 1.1138329 1.1612666 1.1828711 1.2087932 1.2342635 1.2882378 1.3377938 1.3534719 1.3772266 1.4538137 1.4585171 1.5548081 1.5657318 1.6063784 1.6471293 1.6992973 1.7559239 1.7671097 1.7919418 1.8685958 1.8902502 1.9102462 1.9423102 1.9464739 1.9823948 1.9887076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8233.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8233.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4542.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 2480.040 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.37500 0.42857 60 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2539910 -3.2530543 -3.2523936 -3.2514625 -3.2383623 -3.2380188 -1.9827497 -1.9826520 -1.9820845 -1.9820707 -1.9820443 -1.9820324 -1.9819561 -1.9819353 -1.9808791 -1.9808403 -1.7426932 -1.7363226 -0.8223254 -0.7988866 -0.5558610 -0.5490734 -0.5396151 -0.5359901 -0.4844310 -0.4360467 -0.2038866 -0.1707348 0.2767684 0.2820960 0.2986753 0.2990320 0.3088962 0.3264945 0.3366781 0.3852270 0.4010297 0.4149084 0.4213949 0.4260780 0.5103190 0.5479758 0.5697320 0.5710702 0.5751866 0.5770373 0.6812253 0.6823217 0.7108641 0.7227898 0.7905974 0.8103334 0.8186612 0.8213423 0.8254326 0.8338171 0.8347525 0.8387024 0.8395448 0.8414178 0.8445139 0.8560240 0.8575723 0.8661503 0.8897883 0.8968425 0.9222734 0.9329654 0.9358675 0.9822063 0.9947410 1.0173715 1.0463215 1.0721583 1.1098171 1.1510482 1.1787015 1.2154268 1.2356897 1.2858763 1.3353343 1.3719912 1.3823139 1.4675548 1.4752195 1.5672555 1.5825673 1.6187042 1.6540745 1.6855716 1.7169969 1.7292260 1.7927607 1.8667192 1.8790401 1.9057681 1.9415883 1.9434073 1.9763104 1.9890890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4444.444 Mflops Seclr4(Backtransform (CPU)) : 0.010 2500.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.43750 0.00000 61 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2536303 -3.2528163 -3.2526384 -3.2518268 -3.2382777 -3.2381008 -1.9827101 -1.9826508 -1.9820894 -1.9820793 -1.9820635 -1.9820571 -1.9819601 -1.9819507 -1.9808704 -1.9808550 -1.7407004 -1.7374451 -0.8207345 -0.8092907 -0.5513704 -0.5475646 -0.5424662 -0.5389288 -0.4704865 -0.4455018 -0.1934396 -0.1747504 0.2707773 0.2815109 0.3046763 0.3074484 0.3130062 0.3157945 0.3666215 0.3680739 0.4052949 0.4067437 0.4183738 0.4235212 0.5230310 0.5412870 0.5619109 0.5625591 0.5724739 0.5757870 0.6737709 0.6746349 0.7033768 0.7121793 0.7939447 0.8024209 0.8216657 0.8260429 0.8302964 0.8313339 0.8367512 0.8378878 0.8391817 0.8411733 0.8486716 0.8554771 0.8598269 0.8636971 0.8893403 0.8940097 0.9201934 0.9232698 0.9536336 0.9619226 1.0279922 1.0304223 1.0583916 1.0767520 1.1233400 1.1666190 1.2011081 1.2265546 1.2410936 1.2921352 1.3352339 1.3389637 1.3503919 1.3608193 1.4993582 1.5601719 1.5709349 1.6447015 1.6502913 1.6846309 1.7516250 1.8067350 1.8484089 1.8522843 1.8734906 1.9175046 1.9454627 1.9676556 1.9811778 1.9986983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8233.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8233.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4542.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 2455.240 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.43750 0.14286 62 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2536302 -3.2528165 -3.2526377 -3.2518263 -3.2382770 -3.2381011 -1.9827101 -1.9826619 -1.9820836 -1.9820737 -1.9820563 -1.9820451 -1.9819573 -1.9819331 -1.9808632 -1.9808582 -1.7407004 -1.7374452 -0.8207378 -0.8092954 -0.5513887 -0.5474494 -0.5424629 -0.5388840 -0.4705982 -0.4455960 -0.1931963 -0.1748039 0.2699474 0.2796823 0.3044695 0.3066570 0.3116452 0.3194817 0.3605462 0.3759315 0.4048842 0.4073751 0.4181464 0.4231896 0.5229299 0.5415113 0.5618809 0.5624288 0.5723353 0.5752887 0.6749675 0.6759732 0.7048186 0.7133467 0.7941440 0.8033531 0.8208183 0.8249028 0.8302559 0.8327065 0.8367817 0.8371841 0.8395921 0.8411255 0.8483394 0.8560840 0.8598268 0.8637134 0.8873834 0.8965260 0.9198828 0.9251394 0.9481227 0.9638834 1.0242429 1.0318717 1.0573524 1.0644352 1.1264449 1.1655116 1.1996212 1.2235648 1.2345363 1.2912466 1.3340777 1.3474804 1.3579066 1.3897182 1.5003937 1.5618903 1.5754296 1.6351187 1.6471849 1.6822494 1.7431005 1.8064644 1.8197791 1.8615292 1.8739889 1.9163126 1.9407850 1.9560801 1.9854059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8308.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7669.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4288.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 2470.052 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.43750 0.28571 63 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2536307 -3.2528165 -3.2526380 -3.2518264 -3.2382773 -3.2381015 -1.9827177 -1.9826648 -1.9820849 -1.9820708 -1.9820589 -1.9820461 -1.9819569 -1.9819406 -1.9808734 -1.9808589 -1.7407002 -1.7374458 -0.8207476 -0.8093069 -0.5514273 -0.5471938 -0.5424549 -0.5387873 -0.4708502 -0.4458079 -0.1926397 -0.1749339 0.2685060 0.2753376 0.3039947 0.3049198 0.3124339 0.3238995 0.3560740 0.3842609 0.4041117 0.4088891 0.4176483 0.4220637 0.5226998 0.5420497 0.5618109 0.5621288 0.5720541 0.5741498 0.6777498 0.6790243 0.7082904 0.7156910 0.7949143 0.8055256 0.8185094 0.8222484 0.8300388 0.8335362 0.8362428 0.8368533 0.8395493 0.8412024 0.8473690 0.8564876 0.8592734 0.8637662 0.8862572 0.8992882 0.9185589 0.9282573 0.9423492 0.9640105 1.0104407 1.0329425 1.0440118 1.0624834 1.1255368 1.1574409 1.1929214 1.2192243 1.2377028 1.2921699 1.3388754 1.3557671 1.3821002 1.4314545 1.5076354 1.5742259 1.5856784 1.6220021 1.6371299 1.6729900 1.7207331 1.7674164 1.8210950 1.8464625 1.8619639 1.9193523 1.9454543 1.9574574 1.9819152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8085.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8085.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4461.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 2425.747 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.43750 0.42857 64 MATRIX SIZE 990 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2536303 -3.2528158 -3.2526375 -3.2518261 -3.2382765 -3.2381011 -1.9827140 -1.9826612 -1.9820730 -1.9820575 -1.9820421 -1.9820341 -1.9819454 -1.9819346 -1.9808526 -1.9808460 -1.7406997 -1.7374462 -0.8207534 -0.8093147 -0.5514533 -0.5469911 -0.5424450 -0.5387113 -0.4710513 -0.4459772 -0.1921819 -0.1750489 0.2683952 0.2709864 0.3036750 0.3040973 0.3132875 0.3266557 0.3537801 0.3895150 0.4034197 0.4108296 0.4170649 0.4205979 0.5225283 0.5425158 0.5617763 0.5618831 0.5718573 0.5732227 0.6801701 0.6815440 0.7114497 0.7172111 0.7962972 0.8073215 0.8176371 0.8198322 0.8290992 0.8337321 0.8359467 0.8380807 0.8399241 0.8414692 0.8468536 0.8573570 0.8585790 0.8640056 0.8886985 0.8988186 0.9169347 0.9305503 0.9408588 0.9634508 1.0017766 1.0153778 1.0495508 1.0637921 1.1210236 1.1486131 1.1926053 1.2100840 1.2517102 1.2929714 1.3423005 1.3619357 1.3974369 1.4534647 1.5207169 1.5880091 1.6041204 1.6231184 1.6328849 1.6610837 1.6971391 1.7218697 1.7992422 1.8502949 1.8557477 1.9264417 1.9509938 1.9570430 1.9824868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8283.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8283.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4733.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 2490.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.06250 0.50000 0.00000 65 MATRIX SIZE 998 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2532338 -3.2532338 -3.2522232 -3.2522232 -3.2381895 -3.2381895 -1.9826789 -1.9826789 -1.9820719 -1.9820719 -1.9820497 -1.9820497 -1.9819519 -1.9819519 -1.9808637 -1.9808637 -1.7389199 -1.7389199 -0.8165380 -0.8165380 -0.5475852 -0.5475852 -0.5424336 -0.5424336 -0.4574288 -0.4574288 -0.1828104 -0.1828104 0.2741324 0.2741324 0.3074610 0.3074610 0.3136666 0.3136666 0.3720470 0.3720470 0.4051612 0.4051612 0.4196232 0.4196232 0.5341299 0.5341299 0.5584159 0.5584159 0.5726760 0.5726760 0.6748272 0.6748272 0.7067421 0.7067421 0.7972899 0.7972899 0.8239010 0.8239010 0.8314956 0.8314956 0.8375613 0.8375613 0.8402674 0.8402674 0.8543071 0.8543071 0.8603383 0.8603383 0.8874882 0.8874882 0.9225209 0.9225209 0.9568025 0.9568025 1.0374718 1.0374718 1.0586794 1.0586794 1.1431676 1.1431676 1.2317762 1.2317762 1.2564460 1.2564460 1.3328252 1.3328252 1.3550598 1.3550598 1.5535874 1.5535874 1.6061988 1.6061988 1.6586898 1.6586898 1.7832483 1.7832483 1.8403048 1.8403048 1.8839796 1.8839796 1.9722931 1.9722931 1.9851589 1.9851589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8233.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8233.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4879.249 Mflops Seclr4(Backtransform (CPU)) : 0.010 2480.040 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.06250 0.50000 0.14286 66 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2532336 -3.2532336 -3.2522232 -3.2522232 -3.2381887 -3.2381887 -1.9826859 -1.9826859 -1.9820712 -1.9820712 -1.9820479 -1.9820479 -1.9819442 -1.9819442 -1.9808544 -1.9808544 -1.7389198 -1.7389198 -0.8165419 -0.8165419 -0.5475786 -0.5475786 -0.5423618 -0.5423618 -0.4575385 -0.4575385 -0.1827007 -0.1827007 0.2723863 0.2723863 0.3066975 0.3066975 0.3152974 0.3152974 0.3733049 0.3733049 0.4052347 0.4052347 0.4191978 0.4191978 0.5341287 0.5341287 0.5583762 0.5583762 0.5724111 0.5724111 0.6758669 0.6758669 0.7081045 0.7081045 0.7980418 0.7980418 0.8229937 0.8229937 0.8320935 0.8320935 0.8371429 0.8371429 0.8402294 0.8402294 0.8541600 0.8541600 0.8603869 0.8603869 0.8882330 0.8882330 0.9232596 0.9232596 0.9545014 0.9545014 1.0381983 1.0381983 1.0511303 1.0511303 1.1437599 1.1437599 1.2220077 1.2220077 1.2601588 1.2601588 1.3361592 1.3361592 1.3734539 1.3734539 1.5555479 1.5555479 1.6078913 1.6078913 1.6509077 1.6509077 1.7690899 1.7690899 1.8446992 1.8446992 1.8749420 1.8749420 1.9716781 1.9716781 1.9950121 1.9950121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8134.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8134.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4820.699 Mflops Seclr4(Backtransform (CPU)) : 0.010 2410.957 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.06250 0.50000 0.28571 67 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2532331 -3.2532331 -3.2522230 -3.2522230 -3.2381886 -3.2381886 -1.9826841 -1.9826841 -1.9820590 -1.9820590 -1.9820407 -1.9820407 -1.9819426 -1.9819426 -1.9808510 -1.9808510 -1.7389199 -1.7389199 -0.8165515 -0.8165515 -0.5475648 -0.5475648 -0.5422022 -0.5422022 -0.4577859 -0.4577859 -0.1824545 -0.1824545 0.2687448 0.2687448 0.3058912 0.3058912 0.3178016 0.3178016 0.3761289 0.3761289 0.4054174 0.4054174 0.4181675 0.4181675 0.5341331 0.5341331 0.5582904 0.5582904 0.5718200 0.5718200 0.6783114 0.6783114 0.7110960 0.7110960 0.8002902 0.8002902 0.8205865 0.8205865 0.8325134 0.8325134 0.8367551 0.8367551 0.8399498 0.8399498 0.8540093 0.8540093 0.8606357 0.8606357 0.8904978 0.8904978 0.9240038 0.9240038 0.9508416 0.9508416 1.0239548 1.0239548 1.0515364 1.0515364 1.1405028 1.1405028 1.2093188 1.2093188 1.2696869 1.2696869 1.3424004 1.3424004 1.4054487 1.4054487 1.5681527 1.5681527 1.6119123 1.6119123 1.6349462 1.6349462 1.7344578 1.7344578 1.8332830 1.8332830 1.8779772 1.8779772 1.9659812 1.9659812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8085.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8085.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4791.600 Mflops Seclr4(Backtransform (CPU)) : 0.010 2401.245 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.06250 0.50000 0.42857 68 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2532334 -3.2532334 -3.2522229 -3.2522229 -3.2381881 -3.2381881 -1.9826860 -1.9826860 -1.9820579 -1.9820579 -1.9820402 -1.9820402 -1.9819335 -1.9819335 -1.9808427 -1.9808427 -1.7389200 -1.7389200 -0.8165604 -0.8165604 -0.5475546 -0.5475546 -0.5420729 -0.5420729 -0.4579852 -0.4579852 -0.1822568 -0.1822568 0.2660537 0.2660537 0.3055886 0.3055886 0.3192734 0.3192734 0.3783979 0.3783979 0.4055970 0.4055970 0.4172554 0.4172554 0.5341452 0.5341452 0.5582295 0.5582295 0.5713533 0.5713533 0.6803606 0.6803606 0.7134180 0.7134180 0.8025557 0.8025557 0.8183678 0.8183678 0.8323351 0.8323351 0.8368147 0.8368147 0.8400684 0.8400684 0.8535185 0.8535185 0.8607924 0.8607924 0.8933328 0.8933328 0.9231434 0.9231434 0.9495424 0.9495424 1.0089832 1.0089832 1.0559302 1.0559302 1.1349645 1.1349645 1.2042660 1.2042660 1.2779644 1.2779644 1.3469390 1.3469390 1.4236620 1.4236620 1.5914655 1.5914655 1.6159571 1.6159571 1.6266737 1.6266737 1.6974702 1.6974702 1.8061764 1.8061764 1.8981059 1.8981059 1.9680476 1.9680476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11211.411 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7761.746 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4204.279 Mflops Seclr4(Backtransform (CPU)) : 0.010 2515.022 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.00000 69 MATRIX SIZE 1003 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2549065 -3.2541452 -3.2512758 -3.2505241 -3.2385902 -3.2378047 -1.9828573 -1.9826947 -1.9821319 -1.9820902 -1.9819940 -1.9819937 -1.9819414 -1.9819104 -1.9808866 -1.9808851 -1.7490671 -1.7347134 -0.8177778 -0.7473207 -0.5730993 -0.5416590 -0.5349434 -0.5317090 -0.5296450 -0.4284311 -0.2376394 -0.1684770 0.2539717 0.2744232 0.2877540 0.2889316 0.2955927 0.3696044 0.3781376 0.3817015 0.3840355 0.4052982 0.4208491 0.4342383 0.4774277 0.5667896 0.5853679 0.5893189 0.6021634 0.6057577 0.6674891 0.6984727 0.7140272 0.7407114 0.7820551 0.8135533 0.8199060 0.8217858 0.8287732 0.8305854 0.8344807 0.8381034 0.8403233 0.8480236 0.8489818 0.8522855 0.8606163 0.8627020 0.8631955 0.9001575 0.9316308 0.9458601 0.9645459 0.9801106 1.0249823 1.0303756 1.0304235 1.0442713 1.1037907 1.1292708 1.1323779 1.2274094 1.2292374 1.2641268 1.2767035 1.3250213 1.4146081 1.4331157 1.4729268 1.4732871 1.5627988 1.5990085 1.6045551 1.6501321 1.6658276 1.7292227 1.7549935 1.8295696 1.8749298 1.9292589 1.9325476 1.9458162 1.9738963 1.9919298 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8534.938 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8534.938 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4551.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 2540.160 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.14286 70 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2549077 -3.2541457 -3.2512759 -3.2505236 -3.2385908 -3.2378059 -1.9828655 -1.9827029 -1.9821136 -1.9820917 -1.9820214 -1.9819855 -1.9819493 -1.9819394 -1.9809093 -1.9808825 -1.7490667 -1.7347142 -0.8177721 -0.7473237 -0.5732067 -0.5415170 -0.5349462 -0.5318770 -0.5296438 -0.4281504 -0.2379359 -0.1682902 0.2493174 0.2742381 0.2879290 0.2889435 0.3016874 0.3697787 0.3710045 0.3815827 0.3886085 0.4045329 0.4215927 0.4364864 0.4774382 0.5672878 0.5858507 0.5900673 0.6021400 0.6057189 0.6675749 0.6939152 0.7105268 0.7444851 0.7849562 0.8129495 0.8178220 0.8211781 0.8297468 0.8319166 0.8346540 0.8389906 0.8396996 0.8484759 0.8494118 0.8523296 0.8585830 0.8622878 0.8658499 0.9002297 0.9289612 0.9467481 0.9552977 0.9908342 1.0199858 1.0212434 1.0354156 1.0441168 1.1069851 1.1252219 1.1375632 1.2042073 1.2542204 1.2565826 1.2746384 1.3234592 1.4111509 1.4269946 1.4769227 1.5030704 1.5681485 1.5977599 1.6134552 1.6517624 1.6694186 1.7204702 1.7568051 1.8318285 1.8506628 1.9101235 1.9135338 1.9403779 1.9633114 1.9932896 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) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8458.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7808.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4365.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 2525.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.28571 71 MATRIX SIZE 1005 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2549070 -3.2541464 -3.2512760 -3.2505231 -3.2385901 -3.2378075 -1.9828578 -1.9826958 -1.9821070 -1.9820828 -1.9820208 -1.9819871 -1.9819570 -1.9819295 -1.9809243 -1.9808844 -1.7490650 -1.7347163 -0.8177538 -0.7473199 -0.5734451 -0.5411826 -0.5349522 -0.5322696 -0.5296373 -0.4275185 -0.2385990 -0.1678736 0.2413558 0.2738413 0.2883066 0.2890649 0.3142554 0.3589496 0.3702151 0.3812385 0.3942528 0.4029040 0.4231419 0.4408344 0.4774588 0.5684493 0.5871312 0.5917613 0.6020751 0.6056702 0.6677815 0.6863536 0.7034926 0.7490079 0.7914410 0.8121145 0.8123476 0.8256768 0.8314428 0.8337154 0.8350756 0.8392341 0.8397316 0.8502456 0.8521291 0.8526019 0.8555893 0.8619233 0.8681158 0.9010058 0.9231612 0.9470034 0.9494704 1.0006365 1.0103405 1.0144794 1.0367092 1.0433517 1.1123845 1.1155193 1.1536370 1.1873230 1.2372109 1.2687090 1.2695418 1.3218937 1.4030538 1.4475458 1.4840414 1.5352110 1.5900286 1.6019378 1.6424490 1.6572803 1.6681479 1.7010464 1.7614556 1.7893921 1.8307115 1.8638781 1.8965582 1.9285157 1.9573837 1.9942286 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8662.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7996.225 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 4200.037 Mflops Seclr4(Backtransform (CPU)) : 0.010 2565.422 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.42857 72 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2549065 -3.2541466 -3.2512767 -3.2505234 -3.2385908 -3.2378077 -1.9828745 -1.9826975 -1.9821099 -1.9820845 -1.9820356 -1.9820134 -1.9819742 -1.9819184 -1.9809343 -1.9809148 -1.7490636 -1.7347180 -0.8177398 -0.7473213 -0.5736354 -0.5408968 -0.5349577 -0.5326026 -0.5296334 -0.4270120 -0.2391287 -0.1675435 0.2362617 0.2735429 0.2885868 0.2891702 0.3274660 0.3460276 0.3706107 0.3810821 0.3979728 0.4016467 0.4242892 0.4437800 0.4774764 0.5694091 0.5883888 0.5930251 0.6020076 0.6056395 0.6679586 0.6818734 0.6983153 0.7497205 0.7977020 0.8062023 0.8125747 0.8299775 0.8318341 0.8350344 0.8364746 0.8389080 0.8401213 0.8487170 0.8514858 0.8534634 0.8556206 0.8611195 0.8668936 0.9023908 0.9194695 0.9438140 0.9515857 0.9957526 1.0095105 1.0158676 1.0343249 1.0424760 1.1073863 1.1155725 1.1765143 1.1783313 1.2126249 1.2652400 1.2722653 1.3213477 1.4005060 1.4736971 1.4885297 1.5542986 1.6060117 1.6168304 1.6521921 1.6703149 1.6743974 1.7103795 1.7231677 1.7659575 1.7748099 1.8602008 1.9083955 1.9192554 1.9678539 1.9698139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11011.411 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7623.284 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4262.482 Mflops Seclr4(Backtransform (CPU)) : 0.010 2460.172 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.18750 0.00000 73 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2549008 -3.2537962 -3.2516316 -3.2505386 -3.2385493 -3.2378421 -1.9828289 -1.9826797 -1.9821000 -1.9820886 -1.9820143 -1.9819726 -1.9819580 -1.9819260 -1.9808761 -1.9808727 -1.7477251 -1.7347730 -0.8197680 -0.7608887 -0.5740023 -0.5461143 -0.5368525 -0.5313557 -0.5142371 -0.4240028 -0.2322615 -0.1674930 0.2623146 0.2795708 0.2902558 0.2909012 0.2946460 0.3613222 0.3720559 0.3793170 0.3924093 0.3948563 0.4215082 0.4318215 0.4823592 0.5644099 0.5757614 0.5884870 0.5964805 0.5992999 0.6696437 0.6961181 0.6983026 0.7312173 0.7898760 0.8106837 0.8215199 0.8257278 0.8276145 0.8300632 0.8345586 0.8370833 0.8392050 0.8491875 0.8495545 0.8519827 0.8569974 0.8622009 0.8718006 0.9076833 0.9385438 0.9561076 0.9729434 0.9833236 1.0046438 1.0250110 1.0459354 1.0471309 1.1030255 1.1291379 1.1620657 1.2281515 1.2308364 1.2617835 1.2914823 1.3043546 1.4118709 1.4160100 1.4582759 1.4845723 1.5815275 1.5920403 1.6404005 1.6491097 1.6940860 1.7494598 1.7721405 1.8260391 1.8967112 1.9360419 1.9375497 1.9559147 1.9785038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8408.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7761.746 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4339.901 Mflops Seclr4(Backtransform (CPU)) : 0.010 2515.022 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.18750 0.14286 74 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2549013 -3.2537968 -3.2516317 -3.2505387 -3.2385494 -3.2378431 -1.9828333 -1.9826841 -1.9821057 -1.9820844 -1.9820228 -1.9819815 -1.9819747 -1.9819334 -1.9808987 -1.9808692 -1.7477247 -1.7347738 -0.8197648 -0.7608912 -0.5741172 -0.5459450 -0.5368555 -0.5314786 -0.5142333 -0.4238565 -0.2323331 -0.1674967 0.2593705 0.2794953 0.2889325 0.2911565 0.3000664 0.3561008 0.3703765 0.3812362 0.3921867 0.3980348 0.4208859 0.4339493 0.4823498 0.5647535 0.5763835 0.5888488 0.5964505 0.5992714 0.6697747 0.6918598 0.6986828 0.7341796 0.7918225 0.8094183 0.8217894 0.8235246 0.8281226 0.8311927 0.8345329 0.8375473 0.8389278 0.8487893 0.8508967 0.8522558 0.8563748 0.8613230 0.8721973 0.9071105 0.9375523 0.9582350 0.9597804 0.9911848 1.0040222 1.0231279 1.0426394 1.0506931 1.1031796 1.1297698 1.1590273 1.2030889 1.2550706 1.2639260 1.2896314 1.3027751 1.3992749 1.4187704 1.4757920 1.4997791 1.5813728 1.5960055 1.6399785 1.6627914 1.6930659 1.7509816 1.7650427 1.8263757 1.8651506 1.9124857 1.9292061 1.9503445 1.9709244 1.9924343 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) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8509.561 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7854.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4254.781 Mflops Seclr4(Backtransform (CPU)) : 0.010 2535.122 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.18750 0.28571 75 MATRIX SIZE 1007 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2549011 -3.2537969 -3.2516320 -3.2505385 -3.2385491 -3.2378444 -1.9828351 -1.9826808 -1.9821075 -1.9820840 -1.9820305 -1.9819930 -1.9819835 -1.9819315 -1.9809170 -1.9808781 -1.7477233 -1.7347757 -0.8197542 -0.7608888 -0.5743723 -0.5455572 -0.5368600 -0.5317653 -0.5142229 -0.4235276 -0.2324946 -0.1675046 0.2538982 0.2790657 0.2890371 0.2919976 0.3093022 0.3451867 0.3677823 0.3812086 0.3974529 0.4008233 0.4199137 0.4379269 0.4823312 0.5655879 0.5779650 0.5894979 0.5963801 0.5992027 0.6701464 0.6878969 0.6954208 0.7394123 0.7967527 0.8071948 0.8175099 0.8250171 0.8294587 0.8328914 0.8348697 0.8370460 0.8392083 0.8491514 0.8522626 0.8532504 0.8550437 0.8601332 0.8712050 0.9074915 0.9352571 0.9448095 0.9636558 0.9860398 1.0108231 1.0221524 1.0391623 1.0543897 1.1001035 1.1239789 1.1639703 1.1869604 1.2397189 1.2834426 1.2931817 1.3000503 1.3920952 1.4316263 1.4818081 1.5373220 1.5956632 1.6103439 1.6493751 1.6743566 1.6982290 1.7356643 1.7653785 1.8061493 1.8250268 1.8639135 1.9040840 1.9235712 1.9728229 1.9897413 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8585.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7925.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4579.116 Mflops Seclr4(Backtransform (CPU)) : 0.010 2550.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.18750 0.42857 76 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2549008 -3.2537971 -3.2516321 -3.2505387 -3.2385490 -3.2378443 -1.9828436 -1.9826799 -1.9821111 -1.9820899 -1.9820474 -1.9819903 -1.9819897 -1.9819270 -1.9809207 -1.9808702 -1.7477220 -1.7347771 -0.8197448 -0.7608892 -0.5745738 -0.5452400 -0.5368632 -0.5320043 -0.5142155 -0.4232629 -0.2326244 -0.1675107 0.2502034 0.2786821 0.2896793 0.2926731 0.3194554 0.3334518 0.3657758 0.3811734 0.4014146 0.4026285 0.4192715 0.4405732 0.4823215 0.5663246 0.5794855 0.5897465 0.5963154 0.5991133 0.6705176 0.6872673 0.6916336 0.7420044 0.8021390 0.8060032 0.8127818 0.8274426 0.8301990 0.8350052 0.8358981 0.8368123 0.8385393 0.8464368 0.8495725 0.8549043 0.8571824 0.8613606 0.8675438 0.9090596 0.9318234 0.9382812 0.9686868 0.9795023 1.0131912 1.0267551 1.0357007 1.0571031 1.0916544 1.1183865 1.1696772 1.1903137 1.2194092 1.2818422 1.2959649 1.3067953 1.3901858 1.4511569 1.4815527 1.5573381 1.6184070 1.6401330 1.6479343 1.6857310 1.7124091 1.7180398 1.7507557 1.7734377 1.7931540 1.8324434 1.9067549 1.9111785 1.9589238 1.9927593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8208.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7577.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4378.111 Mflops Seclr4(Backtransform (CPU)) : 0.010 2475.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.00000 77 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2548111 -3.2534068 -3.2520306 -3.2506372 -3.2384940 -3.2378925 -1.9827964 -1.9826673 -1.9820962 -1.9820820 -1.9820194 -1.9819913 -1.9819758 -1.9819239 -1.9808683 -1.9808657 -1.7460142 -1.7349649 -0.8219633 -0.7758443 -0.5721380 -0.5497861 -0.5387468 -0.5316381 -0.4992807 -0.4221613 -0.2243416 -0.1666456 0.2680697 0.2854457 0.2939737 0.2966810 0.2981000 0.3414731 0.3630918 0.3709321 0.3981230 0.4049845 0.4204996 0.4294123 0.4895594 0.5546189 0.5734590 0.5859684 0.5889017 0.5931094 0.6683215 0.6801535 0.6979418 0.7238258 0.7939555 0.8127977 0.8226696 0.8255400 0.8275469 0.8291003 0.8338296 0.8359807 0.8385607 0.8499654 0.8502893 0.8521208 0.8538615 0.8631742 0.8796858 0.9115287 0.9340591 0.9643259 0.9708299 0.9783637 0.9931209 1.0274169 1.0568145 1.0694668 1.1077174 1.1239452 1.2060173 1.2237120 1.2340161 1.2521110 1.2960007 1.3036235 1.4069159 1.4086412 1.4476480 1.5007225 1.5736298 1.5920240 1.6305474 1.6925865 1.7338909 1.7678874 1.8233705 1.8393043 1.8957566 1.9071011 1.9435127 1.9704991 1.9842320 1.9903487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8258.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7623.284 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4262.482 Mflops Seclr4(Backtransform (CPU)) : 0.010 2485.022 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.14286 78 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2548113 -3.2534068 -3.2520303 -3.2506371 -3.2384937 -3.2378932 -1.9827942 -1.9826617 -1.9820927 -1.9820784 -1.9820353 -1.9819919 -1.9819712 -1.9819249 -1.9808812 -1.9808538 -1.7460139 -1.7349654 -0.8219615 -0.7758458 -0.5722435 -0.5496094 -0.5387500 -0.5317167 -0.4992887 -0.4221207 -0.2242113 -0.1668052 0.2684669 0.2852514 0.2903873 0.2958608 0.3032806 0.3364630 0.3655167 0.3701154 0.3991604 0.4050231 0.4203796 0.4313840 0.4895151 0.5551301 0.5738266 0.5858377 0.5888797 0.5930750 0.6687398 0.6794350 0.6985696 0.7255880 0.7944849 0.8116780 0.8229805 0.8253682 0.8265853 0.8303657 0.8334603 0.8367265 0.8386289 0.8494572 0.8511990 0.8527713 0.8538893 0.8619934 0.8788278 0.9108805 0.9339019 0.9601854 0.9687972 0.9771723 1.0006752 1.0266988 1.0483762 1.0764602 1.1007214 1.1301279 1.1866754 1.2105937 1.2492232 1.2592369 1.3007969 1.3041609 1.3975408 1.4141282 1.4656680 1.5068611 1.5755481 1.5980034 1.6331551 1.7016182 1.7292259 1.7723918 1.8109446 1.8369964 1.8630989 1.8916193 1.9431856 1.9593433 1.9871974 1.9881942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8408.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7761.746 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4339.901 Mflops Seclr4(Backtransform (CPU)) : 0.010 2515.022 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.28571 79 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2548114 -3.2534066 -3.2520303 -3.2506375 -3.2384942 -3.2378941 -1.9827934 -1.9826680 -1.9820977 -1.9820764 -1.9820508 -1.9820020 -1.9819802 -1.9819288 -1.9808962 -1.9808685 -1.7460127 -1.7349671 -0.8219586 -0.7758500 -0.5724768 -0.5492113 -0.5387573 -0.5319006 -0.4993059 -0.4220303 -0.2239151 -0.1671671 0.2689059 0.2852135 0.2866671 0.2972060 0.3077060 0.3275990 0.3655812 0.3708721 0.4023770 0.4044756 0.4208967 0.4348175 0.4894154 0.5563790 0.5747492 0.5853825 0.5888240 0.5929109 0.6699675 0.6786888 0.6990823 0.7300024 0.7950531 0.8100100 0.8212815 0.8236317 0.8278276 0.8326609 0.8336404 0.8362434 0.8387766 0.8482507 0.8502212 0.8530639 0.8569627 0.8597707 0.8755712 0.9112277 0.9301811 0.9526991 0.9653444 0.9812664 1.0069992 1.0257950 1.0474834 1.0776222 1.0897955 1.1329480 1.1668687 1.2005471 1.2437204 1.2689720 1.3009879 1.3245603 1.3972370 1.4206884 1.4732621 1.5390781 1.5872526 1.6125644 1.6451793 1.7137134 1.7260496 1.7705731 1.7884476 1.8077756 1.8336010 1.8567933 1.9228712 1.9348161 1.9783774 1.9877681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11211.411 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7761.746 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4204.279 Mflops Seclr4(Backtransform (CPU)) : 0.010 2515.022 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.42857 80 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2548112 -3.2534065 -3.2520300 -3.2506381 -3.2384935 -3.2378945 -1.9828022 -1.9826634 -1.9821011 -1.9820715 -1.9820578 -1.9819991 -1.9819777 -1.9819249 -1.9808990 -1.9808623 -1.7460115 -1.7349684 -0.8219546 -0.7758509 -0.5726592 -0.5488897 -0.5387625 -0.5320529 -0.4993182 -0.4219577 -0.2236740 -0.1674606 0.2686340 0.2853276 0.2860847 0.2984245 0.3091975 0.3217313 0.3633246 0.3727502 0.4023064 0.4068187 0.4215446 0.4369381 0.4893449 0.5574982 0.5756310 0.5848128 0.5887727 0.5926750 0.6711921 0.6787727 0.6991230 0.7337727 0.7947179 0.8102006 0.8180353 0.8231760 0.8290806 0.8341373 0.8351900 0.8366976 0.8385562 0.8441523 0.8494925 0.8549492 0.8566357 0.8630384 0.8709946 0.9104066 0.9270557 0.9493322 0.9630861 0.9881833 1.0032193 1.0311400 1.0551166 1.0703644 1.0799235 1.1274123 1.1584105 1.2086982 1.2285180 1.2726378 1.2988351 1.3395396 1.3986706 1.4369558 1.4667051 1.5606241 1.6091063 1.6431545 1.6648513 1.7045376 1.7161637 1.7456666 1.7757852 1.7964288 1.8075936 1.8348903 1.9097660 1.9270335 1.9530738 1.9826090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10978.310 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8233.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4391.324 Mflops Seclr4(Backtransform (CPU)) : 0.010 2455.240 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.31250 0.00000 81 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2546408 -3.2529906 -3.2524551 -3.2508165 -3.2384273 -3.2379550 -1.9827594 -1.9826530 -1.9820994 -1.9820769 -1.9820653 -1.9820131 -1.9819750 -1.9819314 -1.9808762 -1.9808613 -1.7440811 -1.7353722 -0.8237392 -0.7902210 -0.5684278 -0.5514393 -0.5410532 -0.5328956 -0.4853532 -0.4240425 -0.2141627 -0.1666938 0.2679889 0.2896977 0.2978157 0.3013792 0.3124604 0.3222909 0.3491078 0.3714892 0.4026737 0.4121787 0.4207992 0.4272388 0.4985383 0.5450586 0.5707042 0.5801588 0.5814717 0.5871625 0.6639121 0.6695160 0.6999298 0.7171477 0.7953097 0.8179581 0.8193248 0.8253779 0.8255649 0.8292798 0.8344049 0.8367742 0.8387653 0.8467032 0.8516229 0.8517898 0.8552197 0.8636732 0.8849221 0.9090271 0.9271093 0.9460884 0.9701074 0.9822141 1.0020488 1.0241306 1.0655062 1.0871189 1.1180167 1.1280283 1.2087705 1.2336031 1.2391050 1.2663765 1.2992350 1.3107116 1.4050759 1.4056547 1.4422077 1.5231405 1.5494139 1.5837884 1.6580473 1.7239496 1.7512795 1.8065255 1.8612372 1.8650834 1.8688972 1.8917759 1.9215361 1.9705331 1.9874080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8184.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8184.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4364.923 Mflops Seclr4(Backtransform (CPU)) : 0.010 2445.389 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.31250 0.14286 82 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2546405 -3.2529902 -3.2524555 -3.2508160 -3.2384270 -3.2379550 -1.9827592 -1.9826494 -1.9820976 -1.9820790 -1.9820452 -1.9820052 -1.9819691 -1.9819275 -1.9808711 -1.9808560 -1.7440808 -1.7353726 -0.8237401 -0.7902230 -0.5685148 -0.5512721 -0.5410593 -0.5329275 -0.4853873 -0.4240659 -0.2139051 -0.1669184 0.2689204 0.2884528 0.2972880 0.3023293 0.3114744 0.3193831 0.3520665 0.3712345 0.4034291 0.4102347 0.4213787 0.4291520 0.4984593 0.5456464 0.5708832 0.5800539 0.5811686 0.5870643 0.6646768 0.6699384 0.7007777 0.7186159 0.7949872 0.8169131 0.8195922 0.8248043 0.8266602 0.8305026 0.8332230 0.8370626 0.8389866 0.8467254 0.8514098 0.8517116 0.8557778 0.8631220 0.8828116 0.9093646 0.9279521 0.9477713 0.9627350 0.9889304 1.0031928 1.0256120 1.0551305 1.0906490 1.1074145 1.1380438 1.1884161 1.2235745 1.2434616 1.2738213 1.3100130 1.3150499 1.4026348 1.4128134 1.4575617 1.5181934 1.5631384 1.5872019 1.6556998 1.7264410 1.7481123 1.8103827 1.8355935 1.8500334 1.8693875 1.8835106 1.9255797 1.9683476 1.9780680 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) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8433.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8433.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4497.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 2494.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.31250 0.28571 83 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2546413 -3.2529906 -3.2524555 -3.2508165 -3.2384274 -3.2379562 -1.9827624 -1.9826625 -1.9821023 -1.9820799 -1.9820635 -1.9820268 -1.9819784 -1.9819376 -1.9808888 -1.9808656 -1.7440798 -1.7353740 -0.8237421 -0.7902302 -0.5687053 -0.5508980 -0.5410746 -0.5330059 -0.4854648 -0.4241210 -0.2133163 -0.1674336 0.2716207 0.2865138 0.2953138 0.3022024 0.3070362 0.3190210 0.3563133 0.3703740 0.4038839 0.4088634 0.4226546 0.4319386 0.4982898 0.5470528 0.5713315 0.5795413 0.5806574 0.5867606 0.6666667 0.6709228 0.7025406 0.7223272 0.7935741 0.8147037 0.8191359 0.8237896 0.8265232 0.8321196 0.8337456 0.8362648 0.8390578 0.8455815 0.8496929 0.8522130 0.8561995 0.8626472 0.8786772 0.9090239 0.9285591 0.9507603 0.9545681 0.9929042 1.0102599 1.0266627 1.0441325 1.0859742 1.0987806 1.1422276 1.1637498 1.2102168 1.2489796 1.2732690 1.3100985 1.3480465 1.4078096 1.4189628 1.4763827 1.5305252 1.5894592 1.5939128 1.6584456 1.7277971 1.7428290 1.7856173 1.8028924 1.8326960 1.8508120 1.8766317 1.9287812 1.9482735 1.9647433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8308.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7669.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4288.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 2495.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.31250 0.42857 84 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2546412 -3.2529900 -3.2524554 -3.2508163 -3.2384269 -3.2379562 -1.9827638 -1.9826575 -1.9820904 -1.9820771 -1.9820555 -1.9820268 -1.9819580 -1.9819313 -1.9808887 -1.9808505 -1.7440789 -1.7353751 -0.8237431 -0.7902339 -0.5688530 -0.5505985 -0.5410856 -0.5330712 -0.4855258 -0.4241645 -0.2128333 -0.1678577 0.2750281 0.2860006 0.2910051 0.2983689 0.3073605 0.3202591 0.3584858 0.3695537 0.4020219 0.4111156 0.4235849 0.4332558 0.4981666 0.5482832 0.5717637 0.5787968 0.5804605 0.5864528 0.6685310 0.6718164 0.7038478 0.7258842 0.7919774 0.8136289 0.8186877 0.8226525 0.8263800 0.8334705 0.8346182 0.8378817 0.8393088 0.8432020 0.8482344 0.8532185 0.8562690 0.8655732 0.8759551 0.9051204 0.9307385 0.9476232 0.9551485 0.9997403 1.0102767 1.0244268 1.0479596 1.0733045 1.0945424 1.1371124 1.1524073 1.2103710 1.2525843 1.2669564 1.3095067 1.3669431 1.4129614 1.4377985 1.4669460 1.5532693 1.6010955 1.6312943 1.6684440 1.7172121 1.7293440 1.7420831 1.7873676 1.8156295 1.8441287 1.8732090 1.9294519 1.9423360 1.9536793 1.9850980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4444.444 Mflops Seclr4(Backtransform (CPU)) : 0.010 2475.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.00000 85 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2543958 -3.2528906 -3.2525644 -3.2510679 -3.2383521 -3.2380261 -1.9827362 -1.9826531 -1.9821049 -1.9820919 -1.9820782 -1.9820344 -1.9819737 -1.9819305 -1.9808767 -1.9808588 -1.7420846 -1.7360697 -0.8243516 -0.8026820 -0.5637010 -0.5510755 -0.5437374 -0.5353538 -0.4723579 -0.4296032 -0.2026190 -0.1686141 0.2655216 0.2873143 0.3015930 0.3074390 0.3099454 0.3229886 0.3479728 0.3744731 0.4045872 0.4098360 0.4248023 0.4257845 0.5084762 0.5374767 0.5673853 0.5721013 0.5754702 0.5801457 0.6603290 0.6637049 0.7028746 0.7121166 0.7963545 0.8130972 0.8210697 0.8246977 0.8258208 0.8306159 0.8358932 0.8370097 0.8392320 0.8441273 0.8505353 0.8526107 0.8565693 0.8637762 0.8865864 0.8985165 0.9251984 0.9346236 0.9682738 0.9780515 1.0181831 1.0234091 1.0658869 1.0922154 1.1190231 1.1585356 1.1913843 1.2328447 1.2406808 1.3009642 1.3100773 1.3174862 1.3964832 1.4036121 1.4491289 1.5302646 1.5587497 1.6007007 1.6741327 1.7229877 1.7589832 1.8126126 1.8444068 1.8556562 1.8833060 1.8996549 1.9477580 1.9483805 1.9786711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8283.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8283.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4417.831 Mflops Seclr4(Backtransform (CPU)) : 0.010 2490.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.14286 86 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2543960 -3.2528904 -3.2525645 -3.2510673 -3.2383517 -3.2380263 -1.9827360 -1.9826537 -1.9821046 -1.9820798 -1.9820668 -1.9820330 -1.9819640 -1.9819364 -1.9808677 -1.9808566 -1.7420843 -1.7360699 -0.8243540 -0.8026841 -0.5637647 -0.5509356 -0.5437428 -0.5353438 -0.4724191 -0.4296596 -0.2023290 -0.1687945 0.2646822 0.2847719 0.3027665 0.3061950 0.3094566 0.3264030 0.3483478 0.3747592 0.4043936 0.4099523 0.4221663 0.4283684 0.5083985 0.5379952 0.5674940 0.5720293 0.5751884 0.5800173 0.6609255 0.6641711 0.7033930 0.7137398 0.7960818 0.8135320 0.8199209 0.8234713 0.8276385 0.8319071 0.8346979 0.8370990 0.8392011 0.8443062 0.8501668 0.8528413 0.8567261 0.8638122 0.8835425 0.9023239 0.9249856 0.9371925 0.9623850 0.9848773 1.0146380 1.0261568 1.0604070 1.0873895 1.1164297 1.1583097 1.1837444 1.2198717 1.2405076 1.2985400 1.3204885 1.3334722 1.3945365 1.4217747 1.4538487 1.5367735 1.5608521 1.6030482 1.6676416 1.7210932 1.7572089 1.8058786 1.8315790 1.8554504 1.8806930 1.8985010 1.9250245 1.9620766 1.9758657 1.9957824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8408.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7761.746 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4204.279 Mflops Seclr4(Backtransform (CPU)) : 0.010 2515.022 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.28571 87 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2543964 -3.2528908 -3.2525642 -3.2510673 -3.2383517 -3.2380271 -1.9827371 -1.9826532 -1.9820994 -1.9820922 -1.9820675 -1.9820411 -1.9819673 -1.9819364 -1.9808780 -1.9808600 -1.7420837 -1.7360709 -0.8243594 -0.8026925 -0.5639045 -0.5506239 -0.5437564 -0.5353261 -0.4725577 -0.4297869 -0.2016636 -0.1692140 0.2636026 0.2786041 0.3030701 0.3033655 0.3141422 0.3304562 0.3489496 0.3752083 0.4030576 0.4114526 0.4205894 0.4297052 0.5082290 0.5391982 0.5677633 0.5717935 0.5745817 0.5796801 0.6623978 0.6652657 0.7048540 0.7169777 0.7953991 0.8140985 0.8174111 0.8222728 0.8287427 0.8326876 0.8346114 0.8373513 0.8392339 0.8439879 0.8483171 0.8530008 0.8559432 0.8644864 0.8811724 0.9053370 0.9264998 0.9411044 0.9563474 0.9928802 1.0085490 1.0313854 1.0476812 1.0787193 1.1103301 1.1493063 1.1698259 1.2144631 1.2366081 1.2976006 1.3229254 1.3702787 1.3978026 1.4404596 1.4797834 1.5457357 1.5779654 1.6052626 1.6593000 1.7150950 1.7535835 1.7733057 1.8044196 1.8597401 1.8678492 1.8905992 1.9162613 1.9601139 1.9641062 1.9773258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10879.407 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7531.897 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4211.383 Mflops Seclr4(Backtransform (CPU)) : 0.010 2465.122 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.42857 88 MATRIX SIZE 993 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2543965 -3.2528894 -3.2525634 -3.2510668 -3.2383510 -3.2380274 -1.9827311 -1.9826326 -1.9820918 -1.9820788 -1.9820559 -1.9820415 -1.9819437 -1.9819283 -1.9808788 -1.9808392 -1.7420830 -1.7360714 -0.8243630 -0.8026966 -0.5640117 -0.5503756 -0.5437656 -0.5353126 -0.4726665 -0.4298874 -0.2011146 -0.1695654 0.2640637 0.2726101 0.3023667 0.3030951 0.3181052 0.3325260 0.3490462 0.3753853 0.4013465 0.4141116 0.4200520 0.4294572 0.5081129 0.5402116 0.5680308 0.5714995 0.5741448 0.5793754 0.6637400 0.6662344 0.7062418 0.7192665 0.7954919 0.8138682 0.8165038 0.8220937 0.8279784 0.8332722 0.8351136 0.8390989 0.8404582 0.8442357 0.8461052 0.8532914 0.8554971 0.8658426 0.8829175 0.9020167 0.9323222 0.9397714 0.9551050 0.9979515 1.0090535 1.0246112 1.0457725 1.0713257 1.1030032 1.1405654 1.1629403 1.2128132 1.2398864 1.2959996 1.3194677 1.3937931 1.4021328 1.4624335 1.4867644 1.5578177 1.5999784 1.6215525 1.6581221 1.7034618 1.7277192 1.7429315 1.7949263 1.8414575 1.8648041 1.8944515 1.9230391 1.9353216 1.9529179 1.9718499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8208.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7577.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4378.111 Mflops Seclr4(Backtransform (CPU)) : 0.010 2450.312 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.43750 0.00000 89 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2540856 -3.2533177 -3.2521433 -3.2513802 -3.2382715 -3.2381042 -1.9827023 -1.9826439 -1.9820817 -1.9820736 -1.9820663 -1.9820472 -1.9819614 -1.9819393 -1.9808648 -1.9808553 -1.7401775 -1.7371057 -0.8230512 -0.8124482 -0.5586541 -0.5507351 -0.5452196 -0.5388424 -0.4600664 -0.4380766 -0.1910496 -0.1732476 0.2648634 0.2773881 0.3044594 0.3067925 0.3132958 0.3215198 0.3629408 0.3786853 0.4028161 0.4038504 0.4255314 0.4265693 0.5181306 0.5316425 0.5655192 0.5668249 0.5699245 0.5723874 0.6591575 0.6609475 0.7054392 0.7090975 0.7980718 0.8065813 0.8220676 0.8236665 0.8285903 0.8312120 0.8368296 0.8369101 0.8402030 0.8428539 0.8513696 0.8534119 0.8584494 0.8635583 0.8857633 0.8881519 0.9279452 0.9317466 0.9643293 0.9684705 1.0302699 1.0361271 1.0598591 1.0830203 1.1289817 1.1611842 1.2097654 1.2346785 1.2425881 1.2857366 1.3247694 1.3409032 1.3778787 1.3826326 1.4987744 1.5474011 1.5731818 1.6312275 1.6807633 1.6953068 1.7222815 1.8088856 1.8133900 1.8667050 1.8684448 1.9082008 1.9513368 1.9665290 1.9762202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8308.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7669.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4288.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 2470.052 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.43750 0.14286 90 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2540860 -3.2533176 -3.2521435 -3.2513805 -3.2382709 -3.2381050 -1.9827044 -1.9826526 -1.9820881 -1.9820839 -1.9820703 -1.9820489 -1.9819621 -1.9819429 -1.9808655 -1.9808561 -1.7401775 -1.7371058 -0.8230546 -0.8124528 -0.5586951 -0.5506806 -0.5451779 -0.5387979 -0.4601443 -0.4381501 -0.1908178 -0.1733001 0.2624456 0.2736377 0.3061548 0.3068589 0.3151303 0.3253618 0.3624407 0.3792283 0.4019684 0.4050374 0.4229644 0.4272991 0.5181116 0.5319771 0.5655638 0.5667529 0.5698289 0.5723069 0.6592788 0.6610915 0.7057531 0.7105601 0.7983141 0.8073141 0.8207442 0.8223828 0.8299464 0.8327008 0.8359874 0.8367420 0.8400923 0.8428543 0.8505729 0.8533353 0.8578096 0.8633169 0.8837540 0.8930654 0.9268453 0.9339461 0.9614873 0.9714974 1.0305326 1.0344531 1.0573483 1.0760978 1.1262038 1.1551268 1.2046705 1.2279637 1.2372734 1.2835315 1.3392644 1.3565126 1.3772319 1.4011494 1.5011915 1.5548621 1.5775319 1.6283708 1.6715650 1.6962766 1.7200454 1.8001757 1.8188971 1.8425690 1.8638639 1.8969192 1.9397118 1.9681215 1.9995320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8159.555 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8159.555 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4211.383 Mflops Seclr4(Backtransform (CPU)) : 0.010 2440.471 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.43750 0.28571 91 MATRIX SIZE 993 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2540862 -3.2533174 -3.2521430 -3.2513797 -3.2382700 -3.2381051 -1.9827024 -1.9826483 -1.9820841 -1.9820727 -1.9820592 -1.9820401 -1.9819486 -1.9819303 -1.9808560 -1.9808371 -1.7401772 -1.7371063 -0.8230616 -0.8124605 -0.5587833 -0.5505638 -0.5450763 -0.5387002 -0.4603184 -0.4383135 -0.1902862 -0.1734279 0.2583572 0.2662371 0.3072565 0.3077733 0.3204707 0.3328243 0.3607540 0.3805877 0.4009068 0.4072062 0.4195088 0.4262668 0.5180886 0.5327443 0.5656828 0.5665007 0.5697602 0.5720692 0.6596977 0.6615408 0.7069427 0.7129372 0.7995004 0.8092866 0.8186119 0.8205402 0.8319511 0.8338789 0.8356548 0.8379412 0.8399707 0.8429085 0.8496701 0.8538354 0.8566280 0.8634576 0.8853386 0.8999049 0.9257983 0.9367239 0.9591172 0.9752602 1.0210178 1.0374623 1.0490787 1.0670252 1.1181099 1.1419410 1.1918352 1.2224608 1.2362121 1.2828687 1.3455204 1.3793081 1.3937052 1.4386342 1.5132289 1.5767887 1.5899387 1.6216349 1.6542763 1.6928825 1.7121924 1.7683790 1.8137016 1.8309889 1.8388143 1.8860613 1.9340613 1.9666472 1.9798443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 989 128 allocate hpanel 1.0 MB dimensions 989 128 allocate spanelus 1.0 MB dimensions 989 128 allocate slen 1.0 MB dimensions 989 128 allocate x2 1.0 MB dimensions 989 128 allocate legendre 12.6 MB dimensions 989 13 128 allocate al,bl (row) 0.3 MB dimensions 989 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 989 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10748.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7441.244 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4299.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 2420.849 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.43750 0.42857 92 MATRIX SIZE 989 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2540861 -3.2533172 -3.2521426 -3.2513803 -3.2382701 -3.2381046 -1.9826981 -1.9826455 -1.9820863 -1.9820806 -1.9820500 -1.9820423 -1.9819332 -1.9819288 -1.9808554 -1.9808382 -1.7401768 -1.7371066 -0.8230670 -0.8124672 -0.5588514 -0.5504759 -0.5449901 -0.5386223 -0.4604570 -0.4384445 -0.1898486 -0.1735413 0.2563883 0.2604731 0.3077963 0.3080881 0.3248163 0.3389829 0.3583071 0.3818202 0.4000805 0.4095975 0.4171476 0.4243249 0.5180837 0.5333669 0.5658498 0.5661406 0.5698422 0.5718002 0.6601683 0.6619885 0.7081188 0.7141656 0.8012755 0.8104318 0.8170078 0.8193536 0.8317781 0.8334619 0.8367875 0.8397380 0.8404355 0.8427735 0.8484555 0.8537481 0.8556495 0.8636783 0.8910838 0.9016103 0.9285236 0.9346548 0.9583705 0.9780860 1.0155851 1.0261122 1.0493744 1.0644099 1.1092859 1.1332678 1.1860001 1.2158859 1.2427263 1.2831953 1.3425781 1.3812809 1.4220312 1.4645151 1.5288245 1.6008526 1.6132794 1.6163461 1.6458964 1.6759046 1.7025533 1.7312109 1.7844385 1.8228293 1.8441866 1.8946085 1.9340368 1.9485078 1.9580504 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) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8534.938 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8534.938 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4877.107 Mflops Seclr4(Backtransform (CPU)) : 0.010 2540.160 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.50000 0.00000 93 MATRIX SIZE 1008 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2537220 -3.2537220 -3.2517445 -3.2517445 -3.2381884 -3.2381884 -1.9826828 -1.9826828 -1.9821009 -1.9821009 -1.9820787 -1.9820787 -1.9819613 -1.9819613 -1.9808785 -1.9808785 -1.7384886 -1.7384886 -0.8192164 -0.8192164 -0.5539335 -0.5539335 -0.5426884 -0.5426884 -0.4484986 -0.4484986 -0.1808855 -0.1808855 0.2686949 0.2686949 0.3060093 0.3060093 0.3177843 0.3177843 0.3767326 0.3767326 0.4001871 0.4001871 0.4261854 0.4261854 0.5258930 0.5258930 0.5660931 0.5660931 0.5671005 0.5671005 0.6595796 0.6595796 0.7072752 0.7072752 0.8009878 0.8009878 0.8223730 0.8223730 0.8304007 0.8304007 0.8365305 0.8365305 0.8409511 0.8409511 0.8524030 0.8524030 0.8602115 0.8602115 0.8848417 0.8848417 0.9302953 0.9302953 0.9628537 0.9628537 1.0390611 1.0390611 1.0666704 1.0666704 1.1438969 1.1438969 1.2388287 1.2388287 1.2527211 1.2527211 1.3401535 1.3401535 1.3699938 1.3699938 1.5455645 1.5455645 1.6084170 1.6084170 1.6722281 1.6722281 1.7506756 1.7506756 1.8347610 1.8347610 1.8920558 1.8920558 1.9724374 1.9724374 1.9944794 1.9944794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8383.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7738.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4790.533 Mflops Seclr4(Backtransform (CPU)) : 0.010 2459.810 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.50000 0.14286 94 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2537218 -3.2537218 -3.2517441 -3.2517441 -3.2381874 -3.2381874 -1.9826812 -1.9826812 -1.9820999 -1.9820999 -1.9820683 -1.9820683 -1.9819492 -1.9819492 -1.9808681 -1.9808681 -1.7384885 -1.7384885 -0.8192191 -0.8192191 -0.5539467 -0.5539467 -0.5426199 -0.5426199 -0.4485785 -0.4485785 -0.1807810 -0.1807810 0.2652500 0.2652500 0.3074915 0.3074915 0.3204543 0.3204543 0.3771168 0.3771168 0.4001326 0.4001326 0.4250411 0.4250411 0.5260299 0.5260299 0.5658296 0.5658296 0.5673241 0.5673241 0.6595357 0.6595357 0.7080634 0.7080634 0.8018810 0.8018810 0.8212487 0.8212487 0.8320612 0.8320612 0.8363631 0.8363631 0.8409830 0.8409830 0.8524625 0.8524625 0.8601133 0.8601133 0.8866387 0.8866387 0.9308098 0.9308098 0.9629481 0.9629481 1.0396961 1.0396961 1.0607983 1.0607983 1.1396464 1.1396464 1.2272320 1.2272320 1.2539947 1.2539947 1.3561204 1.3561204 1.3786706 1.3786706 1.5505575 1.5505575 1.6109026 1.6109026 1.6675505 1.6675505 1.7462905 1.7462905 1.8315297 1.8315297 1.8697676 1.8697676 1.9748423 1.9748423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8184.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8184.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4676.704 Mflops Seclr4(Backtransform (CPU)) : 0.010 2420.688 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.50000 0.28571 95 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2537215 -3.2537215 -3.2517435 -3.2517435 -3.2381869 -3.2381869 -1.9826734 -1.9826734 -1.9820836 -1.9820836 -1.9820524 -1.9820524 -1.9819416 -1.9819416 -1.9808468 -1.9808468 -1.7384885 -1.7384885 -0.8192260 -0.8192260 -0.5539760 -0.5539760 -0.5424682 -0.5424682 -0.4487580 -0.4487580 -0.1805461 -0.1805461 0.2589947 0.2589947 0.3090775 0.3090775 0.3267383 0.3267383 0.3781467 0.3781467 0.3999856 0.3999856 0.4222925 0.4222925 0.5263439 0.5263439 0.5653653 0.5653653 0.5676849 0.5676849 0.6595348 0.6595348 0.7095786 0.7095786 0.8042552 0.8042552 0.8191527 0.8191527 0.8337005 0.8337005 0.8370125 0.8370125 0.8408624 0.8408624 0.8521331 0.8521331 0.8600416 0.8600416 0.8920864 0.8920864 0.9307831 0.9307831 0.9639701 0.9639701 1.0331654 1.0331654 1.0550835 1.0550835 1.1290931 1.1290931 1.2129182 1.2129182 1.2579869 1.2579869 1.3618099 1.3618099 1.4157285 1.4157285 1.5680879 1.5680879 1.6178920 1.6178920 1.6571318 1.6571318 1.7240900 1.7240900 1.8171190 1.8171190 1.8529293 1.8529293 1.9648806 1.9648806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8184.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8184.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4676.704 Mflops Seclr4(Backtransform (CPU)) : 0.010 2470.090 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.50000 0.42857 96 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2537218 -3.2537218 -3.2517430 -3.2517430 -3.2381871 -3.2381871 -1.9826709 -1.9826709 -1.9820833 -1.9820833 -1.9820567 -1.9820567 -1.9819363 -1.9819363 -1.9808518 -1.9808518 -1.7384886 -1.7384886 -0.8192323 -0.8192323 -0.5539989 -0.5539989 -0.5423475 -0.5423475 -0.4489030 -0.4489030 -0.1803580 -0.1803580 0.2548493 0.2548493 0.3097197 0.3097197 0.3315477 0.3315477 0.3791949 0.3791949 0.3998321 0.3998321 0.4198743 0.4198743 0.5266020 0.5266020 0.5650380 0.5650380 0.5679105 0.5679105 0.6596625 0.6596625 0.7105360 0.7105360 0.8065021 0.8065021 0.8174885 0.8174885 0.8330379 0.8330379 0.8387108 0.8387108 0.8406870 0.8406870 0.8513718 0.8513718 0.8597752 0.8597752 0.8985861 0.8985861 0.9289884 0.9289884 0.9652023 0.9652023 1.0215616 1.0215616 1.0563131 1.0563131 1.1203227 1.1203227 1.2067413 1.2067413 1.2614171 1.2614171 1.3609086 1.3609086 1.4448377 1.4448377 1.5935658 1.5935658 1.6271397 1.6271397 1.6487701 1.6487701 1.6926762 1.6926762 1.7877944 1.7877944 1.8676110 1.8676110 1.9607911 1.9607911 1.9795465 1.9795465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8258.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8258.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4262.482 Mflops Seclr4(Backtransform (CPU)) : 0.010 2509.873 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.18750 0.00000 97 MATRIX SIZE 997 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2549905 -3.2533880 -3.2520472 -3.2504589 -3.2385117 -3.2378750 -1.9827970 -1.9826793 -1.9821286 -1.9820853 -1.9820307 -1.9819851 -1.9819693 -1.9819086 -1.9808738 -1.9808661 -1.7464503 -1.7347631 -0.8219471 -0.7720444 -0.5774557 -0.5490220 -0.5400212 -0.5304722 -0.4993167 -0.4195673 -0.2267615 -0.1664262 0.2688992 0.2854548 0.2904054 0.2914256 0.2938721 0.3493285 0.3753950 0.3765608 0.3886461 0.3958706 0.4248293 0.4316648 0.4855933 0.5605293 0.5651759 0.5855904 0.5923583 0.5955033 0.6717861 0.6839045 0.6926712 0.7185988 0.7978787 0.8075308 0.8231682 0.8251079 0.8279472 0.8307369 0.8336254 0.8391990 0.8429676 0.8465956 0.8500665 0.8519534 0.8626803 0.8628999 0.8631140 0.9103476 0.9387121 0.9660159 0.9888443 0.9921719 1.0012446 1.0304843 1.0359969 1.0554272 1.1100274 1.1488779 1.1621077 1.2194027 1.2294261 1.2695116 1.2908787 1.3152578 1.3892601 1.4085053 1.4505644 1.4833049 1.6201061 1.6340368 1.6454855 1.6572135 1.7265431 1.7522731 1.7572152 1.8058870 1.9219927 1.9290960 1.9398621 1.9604940 1.9858357 1.9858829 1.9879449 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) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8433.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8433.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4497.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 2520.040 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.18750 0.14286 98 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2549910 -3.2533888 -3.2520472 -3.2504594 -3.2385118 -3.2378766 -1.9828135 -1.9826746 -1.9821109 -1.9820950 -1.9820326 -1.9819946 -1.9819752 -1.9819344 -1.9808978 -1.9808720 -1.7464500 -1.7347637 -0.8219457 -0.7720416 -0.5775810 -0.5488411 -0.5400264 -0.5305498 -0.4993111 -0.4195032 -0.2266913 -0.1665533 0.2679571 0.2848749 0.2875216 0.2915875 0.2997805 0.3447023 0.3664606 0.3860743 0.3904327 0.3963705 0.4236390 0.4333512 0.4855724 0.5614824 0.5653617 0.5857808 0.5923258 0.5954546 0.6718205 0.6825507 0.6917083 0.7218692 0.7997911 0.8054920 0.8237540 0.8257528 0.8266174 0.8311759 0.8334119 0.8382660 0.8420579 0.8466150 0.8513307 0.8524284 0.8585413 0.8627271 0.8651092 0.9086046 0.9396233 0.9685307 0.9780438 0.9867983 1.0089182 1.0325756 1.0383376 1.0559778 1.1074973 1.1446239 1.1556154 1.1997971 1.2577607 1.2637928 1.2982205 1.3135735 1.3869570 1.3948009 1.4859328 1.4864949 1.6120735 1.6235121 1.6618644 1.6695288 1.7203598 1.7564444 1.7572214 1.8063228 1.8830907 1.8991434 1.9469604 1.9495776 1.9656221 1.9965532 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8433.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8433.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4497.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 2520.040 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.18750 0.28571 99 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2549908 -3.2533888 -3.2520469 -3.2504587 -3.2385118 -3.2378774 -1.9828156 -1.9826730 -1.9821079 -1.9820900 -1.9820317 -1.9820035 -1.9819855 -1.9819311 -1.9809112 -1.9808703 -1.7464488 -1.7347654 -0.8219396 -0.7720405 -0.5778584 -0.5484325 -0.5400405 -0.5307304 -0.4992992 -0.4193594 -0.2265319 -0.1668405 0.2654223 0.2840409 0.2862457 0.2938653 0.3068783 0.3348122 0.3587408 0.3904514 0.3957658 0.4005755 0.4202576 0.4365845 0.4855448 0.5638788 0.5657938 0.5860055 0.5922604 0.5953674 0.6719293 0.6796470 0.6908315 0.7287451 0.8010837 0.8039798 0.8217673 0.8243869 0.8289539 0.8326927 0.8341196 0.8370494 0.8405780 0.8468132 0.8520614 0.8546506 0.8549732 0.8628087 0.8655920 0.9081791 0.9361762 0.9656372 0.9743674 0.9794889 1.0212728 1.0252941 1.0495254 1.0555193 1.1044772 1.1145662 1.1709439 1.1825843 1.2492857 1.2722880 1.3099662 1.3211050 1.3806557 1.4016284 1.4911370 1.5326299 1.6124559 1.6279173 1.6763119 1.6773836 1.7173930 1.7496157 1.7663827 1.8071001 1.8262283 1.8848791 1.8900209 1.9246565 1.9656692 1.9975254 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) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8433.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7784.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4653.095 Mflops Seclr4(Backtransform (CPU)) : 0.010 2520.040 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.18750 0.42857 100 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2549907 -3.2533884 -3.2520464 -3.2504586 -3.2385113 -3.2378775 -1.9828029 -1.9826714 -1.9821113 -1.9820904 -1.9820480 -1.9819973 -1.9819791 -1.9819337 -1.9809061 -1.9808648 -1.7464475 -1.7347667 -0.8219336 -0.7720382 -0.5780767 -0.5481038 -0.5400530 -0.5308798 -0.4992893 -0.4192422 -0.2264025 -0.1670722 0.2632379 0.2835800 0.2869653 0.2955822 0.3135898 0.3250912 0.3542513 0.3894884 0.4036831 0.4044934 0.4156022 0.4387060 0.4855360 0.5661372 0.5661484 0.5858667 0.5922020 0.5953014 0.6720233 0.6773859 0.6911775 0.7340846 0.7972440 0.8093553 0.8171011 0.8241730 0.8309004 0.8352269 0.8358625 0.8365250 0.8388461 0.8442662 0.8482719 0.8573905 0.8579660 0.8625230 0.8639998 0.9095107 0.9295416 0.9620736 0.9753625 0.9806077 1.0187035 1.0355029 1.0508341 1.0540458 1.0941532 1.1035998 1.1716517 1.1866581 1.2335179 1.2742128 1.3071271 1.3351687 1.3790117 1.4218390 1.4922430 1.5513554 1.6308283 1.6561728 1.6626019 1.6827107 1.7246446 1.7421749 1.7751535 1.7812586 1.8027400 1.8345183 1.8969684 1.9112650 1.9645588 1.9697747 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) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8458.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7808.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4365.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 2525.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.25000 0.00000 101 MATRIX SIZE 1005 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2549945 -3.2529566 -3.2524892 -3.2504671 -3.2384622 -3.2379209 -1.9827855 -1.9826714 -1.9821202 -1.9821020 -1.9820412 -1.9820173 -1.9819900 -1.9819293 -1.9808729 -1.9808702 -1.7448310 -1.7348606 -0.8243880 -0.7848026 -0.5774909 -0.5518326 -0.5426553 -0.5311863 -0.4843791 -0.4173010 -0.2188986 -0.1654715 0.2709429 0.2894952 0.2928924 0.2937992 0.3026536 0.3310994 0.3612678 0.3769750 0.3942398 0.4059749 0.4252103 0.4317557 0.4909362 0.5482758 0.5629014 0.5807499 0.5866745 0.5927229 0.6694190 0.6698323 0.6881622 0.7116289 0.8014255 0.8107177 0.8228184 0.8238371 0.8278679 0.8285114 0.8354391 0.8388256 0.8409533 0.8490996 0.8502712 0.8504831 0.8581003 0.8623575 0.8692790 0.9066981 0.9337219 0.9714595 0.9823125 0.9972624 1.0083897 1.0355201 1.0403925 1.0713311 1.1175190 1.1467944 1.1983525 1.2134435 1.2345136 1.2704305 1.2836809 1.3301544 1.3773033 1.4074353 1.4458335 1.4933851 1.6100656 1.6240096 1.6790008 1.6911650 1.7443402 1.7667850 1.7920710 1.8171990 1.9157989 1.9196705 1.9232625 1.9281894 1.9756681 1.9876952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8358.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7715.408 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4313.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 2505.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.25000 0.14286 102 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2549940 -3.2529561 -3.2524889 -3.2504664 -3.2384616 -3.2379217 -1.9827761 -1.9826613 -1.9821090 -1.9820851 -1.9820535 -1.9820079 -1.9819785 -1.9819307 -1.9808849 -1.9808632 -1.7448307 -1.7348611 -0.8243874 -0.7848003 -0.5776087 -0.5516589 -0.5426630 -0.5312301 -0.4843752 -0.4172965 -0.2187048 -0.1656905 0.2716467 0.2872449 0.2919699 0.2952623 0.3051951 0.3277282 0.3575632 0.3804724 0.3968649 0.4052350 0.4241231 0.4331203 0.4908949 0.5492061 0.5630950 0.5807839 0.5866556 0.5926670 0.6691109 0.6698032 0.6882840 0.7140675 0.8013126 0.8095576 0.8228978 0.8253754 0.8270233 0.8297187 0.8352032 0.8385562 0.8408879 0.8473614 0.8509417 0.8531899 0.8566038 0.8618530 0.8691436 0.9056354 0.9367305 0.9717148 0.9779764 0.9928700 1.0137730 1.0344967 1.0419476 1.0753307 1.1111895 1.1441768 1.1733528 1.2106734 1.2486919 1.2671707 1.3049942 1.3291367 1.3766587 1.3935746 1.4766906 1.4967784 1.6035450 1.6311731 1.6746166 1.7028625 1.7394266 1.7721459 1.7852921 1.8171721 1.8808388 1.8953905 1.9210121 1.9425997 1.9758744 1.9920430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8383.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7738.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4471.164 Mflops Seclr4(Backtransform (CPU)) : 0.010 2510.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.25000 0.28571 103 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2549938 -3.2529556 -3.2524894 -3.2504664 -3.2384622 -3.2379215 -1.9827716 -1.9826638 -1.9821132 -1.9820801 -1.9820627 -1.9820180 -1.9819815 -1.9819290 -1.9808787 -1.9808714 -1.7448295 -1.7348626 -0.8243863 -0.7847999 -0.5778702 -0.5512707 -0.5426816 -0.5313327 -0.4843685 -0.4172892 -0.2182627 -0.1661897 0.2735623 0.2839505 0.2903787 0.2984484 0.3074185 0.3226100 0.3505848 0.3859375 0.4016092 0.4053518 0.4212216 0.4354882 0.4908089 0.5513955 0.5636307 0.5806808 0.5866012 0.5925288 0.6681363 0.6701470 0.6887208 0.7200385 0.7980609 0.8102121 0.8217439 0.8242783 0.8283919 0.8321934 0.8351392 0.8375845 0.8399597 0.8460951 0.8495730 0.8548282 0.8573531 0.8609262 0.8682242 0.9068426 0.9356136 0.9674785 0.9765114 0.9912028 1.0199284 1.0298344 1.0519403 1.0805452 1.0972609 1.1196528 1.1666992 1.2023362 1.2529474 1.2599574 1.3268035 1.3446426 1.3834356 1.3878433 1.4881987 1.5323159 1.6077543 1.6374401 1.6762739 1.7090557 1.7428709 1.7618211 1.7822188 1.8070780 1.8385377 1.8843182 1.9036418 1.9305950 1.9571557 1.9947715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8308.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7669.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4288.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 2495.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.25000 0.42857 104 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2549937 -3.2529551 -3.2524883 -3.2504667 -3.2384616 -3.2379222 -1.9827623 -1.9826609 -1.9821154 -1.9820782 -1.9820654 -1.9820100 -1.9819572 -1.9819300 -1.9808909 -1.9808622 -1.7448285 -1.7348637 -0.8243843 -0.7847980 -0.5780751 -0.5509602 -0.5426968 -0.5314171 -0.4843629 -0.4172827 -0.2179012 -0.1665971 0.2756191 0.2819985 0.2894286 0.3012090 0.3052763 0.3219056 0.3453252 0.3882425 0.4053007 0.4077535 0.4176768 0.4368764 0.4907622 0.5532587 0.5641990 0.5803691 0.5865557 0.5924053 0.6673753 0.6705324 0.6893043 0.7255016 0.7939972 0.8134720 0.8198588 0.8209349 0.8313085 0.8343393 0.8357149 0.8368860 0.8394404 0.8434146 0.8475150 0.8567446 0.8600105 0.8617774 0.8659714 0.9081879 0.9300670 0.9660882 0.9764496 0.9979741 1.0118749 1.0415044 1.0593007 1.0750465 1.0818875 1.1082027 1.1602686 1.2078744 1.2404882 1.2620827 1.3249448 1.3552691 1.3838084 1.4176213 1.4849468 1.5496981 1.6326577 1.6542052 1.6769520 1.7073377 1.7266263 1.7608496 1.7745259 1.7950110 1.8085908 1.8731915 1.9091502 1.9270005 1.9405903 1.9625802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8258.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8258.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4262.482 Mflops Seclr4(Backtransform (CPU)) : 0.010 2485.022 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.31250 0.00000 105 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2549090 -3.2529401 -3.2525150 -3.2505602 -3.2384020 -3.2379765 -1.9827373 -1.9826379 -1.9821034 -1.9820855 -1.9820703 -1.9820315 -1.9819778 -1.9819301 -1.9808727 -1.9808624 -1.7430106 -1.7351521 -0.8264625 -0.7974071 -0.5748941 -0.5532838 -0.5452645 -0.5330305 -0.4707545 -0.4182490 -0.2090516 -0.1653402 0.2671492 0.2892216 0.2965169 0.3011494 0.3140357 0.3192182 0.3474682 0.3785441 0.3996499 0.4163142 0.4224149 0.4317361 0.4980322 0.5378309 0.5599791 0.5742552 0.5801654 0.5902886 0.6584637 0.6596702 0.6907644 0.7071874 0.8017608 0.8176092 0.8203816 0.8228364 0.8256569 0.8299334 0.8370642 0.8384992 0.8393380 0.8478457 0.8517400 0.8525514 0.8561427 0.8627624 0.8745370 0.8966551 0.9308920 0.9575600 0.9887638 1.0016996 1.0158769 1.0275253 1.0491812 1.0862840 1.1334901 1.1417889 1.2128174 1.2323339 1.2578393 1.2608392 1.2846171 1.3236536 1.3901418 1.4192263 1.4462596 1.5146772 1.5779118 1.5968395 1.7077721 1.7175284 1.7578462 1.8058524 1.8304636 1.8438217 1.8758825 1.8875706 1.9147754 1.9318284 1.9838116 1.9903408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8258.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7623.284 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4404.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 2485.022 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.31250 0.14286 106 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2549094 -3.2529399 -3.2525148 -3.2505601 -3.2384011 -3.2379772 -1.9827344 -1.9826368 -1.9821082 -1.9820869 -1.9820599 -1.9820266 -1.9819792 -1.9819210 -1.9808686 -1.9808560 -1.7430103 -1.7351524 -0.8264634 -0.7974086 -0.5749952 -0.5531314 -0.5452751 -0.5330439 -0.4707645 -0.4182779 -0.2087856 -0.1655793 0.2659257 0.2886952 0.2980853 0.3015655 0.3109553 0.3207790 0.3477231 0.3789770 0.4013307 0.4141986 0.4221067 0.4329577 0.4979645 0.5386333 0.5601567 0.5742854 0.5801429 0.5901949 0.6583463 0.6599153 0.6906894 0.7092222 0.8009157 0.8156084 0.8202747 0.8251126 0.8259017 0.8307758 0.8358192 0.8387935 0.8394392 0.8479294 0.8500403 0.8539301 0.8561785 0.8621824 0.8732543 0.8993920 0.9335334 0.9580693 0.9819257 1.0053054 1.0178570 1.0300505 1.0448830 1.0889076 1.1243029 1.1423000 1.1798863 1.2411592 1.2449719 1.2702748 1.3144880 1.3238692 1.3902187 1.4121109 1.4721048 1.5092118 1.5882719 1.6014625 1.6981646 1.7201740 1.7593765 1.8124859 1.8147961 1.8335472 1.8622906 1.8877042 1.9009251 1.9516298 1.9780047 1.9859380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8358.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7715.408 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 4179.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 2505.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.31250 0.28571 107 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2549093 -3.2529402 -3.2525146 -3.2505608 -3.2384018 -3.2379769 -1.9827399 -1.9826451 -1.9821094 -1.9820916 -1.9820697 -1.9820342 -1.9819703 -1.9819273 -1.9808726 -1.9808618 -1.7430093 -1.7351537 -0.8264658 -0.7974112 -0.5752180 -0.5527914 -0.5452984 -0.5330769 -0.4707877 -0.4183435 -0.2081757 -0.1661293 0.2641357 0.2862694 0.2985247 0.3029560 0.3094010 0.3235215 0.3459801 0.3810335 0.4042306 0.4110155 0.4212762 0.4346221 0.4978343 0.5404657 0.5606307 0.5742269 0.5800977 0.5899604 0.6583451 0.6603312 0.6906826 0.7136867 0.7983266 0.8143478 0.8186129 0.8253452 0.8284131 0.8318058 0.8346914 0.8385091 0.8396348 0.8474876 0.8476840 0.8535287 0.8583264 0.8618859 0.8710759 0.9046639 0.9347281 0.9597842 0.9731769 1.0081874 1.0267467 1.0327864 1.0394818 1.0900084 1.1102939 1.1244360 1.1568963 1.2324085 1.2493468 1.2663522 1.3205735 1.3654997 1.3980771 1.4113782 1.4867356 1.5278101 1.6018736 1.6198306 1.6845697 1.7229775 1.7652792 1.7803554 1.7973834 1.8225184 1.8438623 1.8814797 1.9008236 1.9371891 1.9756053 1.9945548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8233.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8233.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4542.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 2480.040 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.31250 0.42857 108 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2549091 -3.2529399 -3.2525141 -3.2505605 -3.2384013 -3.2379773 -1.9827270 -1.9826427 -1.9821096 -1.9820899 -1.9820677 -1.9820338 -1.9819381 -1.9819299 -1.9808828 -1.9808461 -1.7430086 -1.7351546 -0.8264672 -0.7974116 -0.5753925 -0.5525214 -0.5453159 -0.5331047 -0.4708051 -0.4183959 -0.2076738 -0.1665835 0.2635483 0.2826927 0.2990638 0.3022281 0.3114606 0.3264056 0.3429482 0.3828566 0.4050157 0.4108410 0.4203283 0.4353063 0.4977566 0.5419697 0.5611077 0.5740405 0.5800728 0.5897599 0.6585424 0.6606593 0.6908222 0.7171296 0.7962334 0.8149647 0.8170874 0.8241710 0.8299158 0.8325003 0.8358072 0.8379467 0.8414113 0.8445120 0.8472259 0.8542740 0.8592745 0.8646360 0.8695713 0.9066800 0.9331263 0.9583477 0.9732163 1.0145735 1.0233782 1.0373289 1.0468486 1.0737527 1.1019119 1.1137938 1.1479215 1.2311991 1.2533715 1.2595834 1.3191946 1.3760944 1.4072119 1.4440104 1.4782190 1.5420744 1.6268470 1.6434625 1.6777620 1.7295720 1.7342148 1.7591731 1.7878611 1.8099857 1.8337401 1.8708727 1.9060869 1.9339834 1.9775206 1.9817534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8308.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7669.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4288.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 2495.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.37500 0.00000 109 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2547395 -3.2533827 -3.2520825 -3.2507369 -3.2383339 -3.2380404 -1.9827149 -1.9826329 -1.9821123 -1.9821032 -1.9820831 -1.9820468 -1.9819746 -1.9819278 -1.9808684 -1.9808608 -1.7411442 -1.7357168 -0.8274347 -0.8085245 -0.5705949 -0.5537007 -0.5474941 -0.5359525 -0.4585732 -0.4224103 -0.1981094 -0.1669341 0.2624232 0.2839589 0.2994760 0.2995966 0.3131244 0.3352580 0.3423465 0.3818848 0.4023113 0.4147026 0.4252752 0.4317805 0.5058345 0.5297319 0.5572073 0.5672110 0.5744381 0.5862994 0.6506916 0.6507043 0.6950833 0.7045079 0.8019018 0.8153743 0.8220611 0.8227015 0.8242099 0.8313906 0.8364473 0.8371170 0.8401925 0.8454581 0.8532098 0.8545039 0.8555420 0.8626841 0.8778980 0.8851610 0.9329747 0.9461125 0.9891760 0.9910814 1.0289557 1.0295026 1.0536815 1.0899313 1.1397503 1.1506683 1.2173702 1.2436402 1.2525309 1.2910973 1.2915496 1.3167140 1.4103465 1.4279179 1.4578375 1.5468731 1.5515008 1.5922115 1.6974676 1.7162662 1.7892625 1.8014978 1.8119902 1.8582427 1.8759812 1.8798142 1.9291258 1.9536392 1.9818681 1.9897675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4597.701 Mflops Seclr4(Backtransform (CPU)) : 0.020 1250.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.37500 0.14286 110 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2547396 -3.2533828 -3.2520821 -3.2507368 -3.2383335 -3.2380411 -1.9827118 -1.9826328 -1.9821125 -1.9820988 -1.9820729 -1.9820484 -1.9819725 -1.9819301 -1.9808738 -1.9808514 -1.7411442 -1.7357170 -0.8274367 -0.8085265 -0.5706734 -0.5535997 -0.5474856 -0.5359387 -0.4586008 -0.4224524 -0.1978366 -0.1671092 0.2593731 0.2799095 0.3005322 0.3049538 0.3133317 0.3372994 0.3423806 0.3812746 0.4028487 0.4144965 0.4224487 0.4330362 0.5057925 0.5302928 0.5574346 0.5673959 0.5743734 0.5861675 0.6501424 0.6508376 0.6946674 0.7060454 0.8013665 0.8143212 0.8204976 0.8235006 0.8266556 0.8321008 0.8346845 0.8382939 0.8399690 0.8456272 0.8522361 0.8538845 0.8564614 0.8628702 0.8751277 0.8917058 0.9335763 0.9480890 0.9825654 0.9974058 1.0258203 1.0325002 1.0515602 1.0897552 1.1328963 1.1458436 1.1911231 1.2374849 1.2507518 1.2949141 1.3089306 1.3350892 1.4106821 1.4309120 1.4735361 1.5316632 1.5763347 1.5944173 1.6966377 1.7094824 1.7855374 1.7979356 1.8188013 1.8368156 1.8689710 1.8758592 1.9169943 1.9595316 1.9726425 1.9945242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10846.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8134.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4488.237 Mflops Seclr4(Backtransform (CPU)) : 0.010 2460.160 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.37500 0.28571 111 MATRIX SIZE 992 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2547401 -3.2533822 -3.2520814 -3.2507358 -3.2383327 -3.2380409 -1.9827071 -1.9826270 -1.9821045 -1.9820994 -1.9820656 -1.9820414 -1.9819423 -1.9819245 -1.9808589 -1.9808460 -1.7411433 -1.7357177 -0.8274400 -0.8085291 -0.5708452 -0.5533765 -0.5474631 -0.5359089 -0.4586613 -0.4225452 -0.1972094 -0.1675166 0.2547088 0.2716827 0.3053070 0.3095735 0.3172491 0.3400483 0.3426440 0.3804528 0.4031784 0.4138063 0.4190216 0.4336476 0.5057206 0.5315431 0.5580145 0.5677298 0.5742682 0.5858659 0.6493408 0.6509129 0.6942093 0.7086024 0.8008362 0.8134100 0.8192339 0.8241746 0.8296729 0.8321523 0.8347817 0.8396556 0.8404929 0.8461933 0.8508127 0.8527102 0.8577116 0.8640482 0.8741947 0.9014934 0.9333770 0.9534709 0.9730048 1.0047609 1.0244843 1.0372063 1.0470448 1.0863927 1.1191934 1.1264866 1.1652582 1.2353411 1.2459619 1.2950053 1.3102220 1.3876326 1.4108419 1.4399447 1.5078381 1.5278291 1.6013852 1.6071268 1.6835081 1.7077543 1.7757423 1.7796493 1.8073139 1.8251067 1.8505261 1.8795292 1.8921792 1.9379540 1.9649053 1.9994697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8258.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7623.284 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4404.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 2460.172 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.37500 0.42857 112 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2547404 -3.2533821 -3.2520818 -3.2507362 -3.2383331 -3.2380416 -1.9827103 -1.9826243 -1.9821143 -1.9821049 -1.9820721 -1.9820545 -1.9819362 -1.9819350 -1.9808818 -1.9808407 -1.7411429 -1.7357184 -0.8274442 -0.8085320 -0.5709806 -0.5532044 -0.5474424 -0.5358868 -0.4587109 -0.4226211 -0.1966911 -0.1678588 0.2523282 0.2657274 0.3085116 0.3098751 0.3238829 0.3408645 0.3426913 0.3800470 0.4023245 0.4136246 0.4177872 0.4331643 0.5056788 0.5325273 0.5585437 0.5678916 0.5742277 0.5855868 0.6488706 0.6509322 0.6940826 0.7098702 0.8011405 0.8128927 0.8178713 0.8243895 0.8295938 0.8313683 0.8372041 0.8388944 0.8422965 0.8461286 0.8483601 0.8524183 0.8578630 0.8651166 0.8761541 0.9059760 0.9352177 0.9529913 0.9683739 1.0100093 1.0283782 1.0365893 1.0488354 1.0728363 1.1073831 1.1141685 1.1559813 1.2294747 1.2512646 1.2929461 1.3077142 1.4084053 1.4117283 1.4769072 1.5074081 1.5384806 1.6238165 1.6328539 1.6673284 1.7075142 1.7385266 1.7702187 1.8001962 1.8174085 1.8391909 1.8833152 1.8869374 1.9170509 1.9355914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8308.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7669.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4288.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 2470.052 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.43750 0.00000 113 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2544916 -3.2537997 -3.2516739 -3.2509873 -3.2382608 -3.2381105 -1.9826900 -1.9826309 -1.9821148 -1.9821083 -1.9820854 -1.9820665 -1.9819688 -1.9819270 -1.9808679 -1.9808592 -1.7393800 -1.7366083 -0.8265795 -0.8172917 -0.5654634 -0.5558794 -0.5469462 -0.5397064 -0.4476142 -0.4291619 -0.1873162 -0.1710412 0.2606104 0.2725570 0.2993178 0.3008622 0.3194726 0.3296835 0.3632904 0.3866313 0.4009735 0.4037167 0.4301651 0.4321654 0.5130078 0.5236962 0.5559591 0.5610719 0.5719371 0.5801695 0.6458300 0.6462473 0.6987962 0.7029417 0.8024801 0.8094023 0.8218048 0.8222735 0.8282765 0.8321144 0.8352560 0.8359120 0.8412191 0.8436120 0.8542703 0.8549809 0.8574998 0.8628798 0.8781832 0.8788306 0.9369589 0.9399795 0.9779004 0.9825959 1.0374637 1.0464104 1.0541002 1.0824973 1.1424837 1.1553125 1.2327640 1.2510616 1.2521892 1.2781074 1.3046275 1.3327992 1.4078017 1.4222042 1.5000018 1.5565438 1.5716347 1.6174154 1.6868241 1.7046997 1.7075351 1.7631373 1.8277360 1.8554896 1.8826706 1.9024988 1.9337892 1.9731469 1.9877547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8358.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7715.408 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4313.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 2479.952 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.43750 0.14286 114 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2544919 -3.2537994 -3.2516734 -3.2509879 -3.2382603 -3.2381115 -1.9826870 -1.9826343 -1.9821189 -1.9821114 -1.9820800 -1.9820690 -1.9819567 -1.9819430 -1.9808736 -1.9808511 -1.7393802 -1.7366083 -0.8265815 -0.8172946 -0.5655170 -0.5558641 -0.5468911 -0.5396686 -0.4476552 -0.4292082 -0.1871034 -0.1710895 0.2563207 0.2672665 0.3036188 0.3063834 0.3201539 0.3317735 0.3633414 0.3857656 0.4002573 0.4048769 0.4267736 0.4325332 0.5130494 0.5240135 0.5562962 0.5614377 0.5717836 0.5799885 0.6450014 0.6459574 0.6982515 0.7036445 0.8027741 0.8097006 0.8210040 0.8219847 0.8296716 0.8329243 0.8343109 0.8374056 0.8409971 0.8437201 0.8534944 0.8553816 0.8568104 0.8626720 0.8765900 0.8852210 0.9361309 0.9428704 0.9782474 0.9826175 1.0369056 1.0457472 1.0532493 1.0803884 1.1352527 1.1462139 1.2158065 1.2398330 1.2486074 1.2778969 1.3269307 1.3519417 1.4081311 1.4347539 1.5067861 1.5601074 1.5811624 1.6168330 1.6884218 1.6955959 1.7111326 1.7631589 1.8279017 1.8430390 1.8597946 1.8809070 1.9342073 1.9715461 1.9920780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8258.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7623.284 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4404.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 2460.172 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.43750 0.28571 115 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2544924 -3.2537993 -3.2516729 -3.2509874 -3.2382598 -3.2381114 -1.9826797 -1.9826364 -1.9821128 -1.9821081 -1.9820781 -1.9820629 -1.9819422 -1.9819308 -1.9808576 -1.9808524 -1.7393797 -1.7366087 -0.8265854 -0.8172978 -0.5656352 -0.5558315 -0.5467638 -0.5395850 -0.4477449 -0.4293113 -0.1866151 -0.1712072 0.2495489 0.2582681 0.3105986 0.3132381 0.3243545 0.3367432 0.3636218 0.3836928 0.3990217 0.4071405 0.4212828 0.4307439 0.5131545 0.5247151 0.5571174 0.5622310 0.5714601 0.5795497 0.6432928 0.6453046 0.6975504 0.7043552 0.8040176 0.8104932 0.8198093 0.8219389 0.8309225 0.8324834 0.8362051 0.8398115 0.8413764 0.8443855 0.8526120 0.8552231 0.8561073 0.8630540 0.8795177 0.8955631 0.9350107 0.9479150 0.9741279 0.9853559 1.0343651 1.0460982 1.0523117 1.0756022 1.1176845 1.1246169 1.1934649 1.2345221 1.2452617 1.2768270 1.3368001 1.3812099 1.4256047 1.4629787 1.5289591 1.5725236 1.6018675 1.6172647 1.6764533 1.6900385 1.7167962 1.7558750 1.8054414 1.8207171 1.8322355 1.8686277 1.9177756 1.9488820 1.9767624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8258.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7623.284 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4404.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 2485.022 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.43750 0.42857 116 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2544923 -3.2538001 -3.2516728 -3.2509874 -3.2382604 -3.2381111 -1.9826856 -1.9826399 -1.9821121 -1.9821107 -1.9820662 -1.9820658 -1.9819374 -1.9819357 -1.9808647 -1.9808440 -1.7393795 -1.7366092 -0.8265904 -0.8173016 -0.5657276 -0.5558086 -0.5466598 -0.5395191 -0.4478187 -0.4293950 -0.1862128 -0.1713124 0.2456652 0.2523159 0.3142232 0.3150696 0.3311203 0.3407253 0.3642051 0.3815103 0.3980788 0.4091114 0.4173987 0.4281695 0.5132497 0.5252665 0.5578398 0.5628199 0.5712289 0.5791443 0.6420328 0.6447973 0.6972190 0.7043386 0.8057791 0.8111742 0.8186595 0.8219747 0.8308876 0.8311700 0.8388578 0.8399553 0.8430442 0.8445831 0.8513582 0.8546918 0.8558422 0.8631027 0.8854438 0.9035638 0.9368369 0.9475841 0.9684534 0.9873170 1.0363916 1.0430032 1.0545474 1.0693680 1.1015992 1.1096555 1.1846145 1.2279463 1.2489274 1.2763855 1.3359573 1.3842884 1.4521525 1.4931635 1.5499074 1.5826338 1.6249531 1.6305521 1.6578835 1.6788855 1.7189744 1.7431081 1.7771846 1.7868531 1.8415287 1.8735326 1.9061811 1.9247728 1.9399454 1.9935898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8184.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8184.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4849.915 Mflops Seclr4(Backtransform (CPU)) : 0.020 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.18750 0.50000 0.00000 117 MATRIX SIZE 994 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2541745 -3.2541745 -3.2513036 -3.2513036 -3.2381847 -3.2381847 -1.9826424 -1.9826424 -1.9820999 -1.9820999 -1.9820781 -1.9820781 -1.9819483 -1.9819483 -1.9808488 -1.9808488 -1.7378404 -1.7378404 -0.8233082 -0.8233082 -0.5602817 -0.5602817 -0.5437111 -0.5437111 -0.4377470 -0.4377470 -0.1779641 -0.1779641 0.2638903 0.2638903 0.3005125 0.3005125 0.3247182 0.3247182 0.3826671 0.3826671 0.3972495 0.3972495 0.4321249 0.4321249 0.5186902 0.5186902 0.5571551 0.5571551 0.5742569 0.5742569 0.6446510 0.6446510 0.7013431 0.7013431 0.8050101 0.8050101 0.8220234 0.8220234 0.8315693 0.8315693 0.8351482 0.8351482 0.8422084 0.8422084 0.8549686 0.8549686 0.8605871 0.8605871 0.8778817 0.8778817 0.9383606 0.9383606 0.9760884 0.9760884 1.0454097 1.0454097 1.0681197 1.0681197 1.1491063 1.1491063 1.2511769 1.2511769 1.2588232 1.2588232 1.3233081 1.3233081 1.4104543 1.4104543 1.5427439 1.5427439 1.6174219 1.6174219 1.6805320 1.6805320 1.7044666 1.7044666 1.8423782 1.8423782 1.8927865 1.8927865 1.9684397 1.9684397 1.9978363 1.9978363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11111.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7692.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4938.272 Mflops Seclr4(Backtransform (CPU)) : 0.010 2450.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.18750 0.50000 0.14286 118 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2541744 -3.2541744 -3.2513041 -3.2513041 -3.2381854 -3.2381854 -1.9826491 -1.9826491 -1.9821140 -1.9821140 -1.9820815 -1.9820815 -1.9819475 -1.9819475 -1.9808614 -1.9808614 -1.7378407 -1.7378407 -0.8233122 -0.8233122 -0.5603092 -0.5603092 -0.5436568 -0.5436568 -0.4377932 -0.4377932 -0.1778679 -0.1778679 0.2588265 0.2588265 0.3059257 0.3059257 0.3260537 0.3260537 0.3825000 0.3825000 0.3972554 0.3972554 0.4303648 0.4303648 0.5188489 0.5188489 0.5575633 0.5575633 0.5740497 0.5740497 0.6439333 0.6439333 0.7011966 0.7011966 0.8056296 0.8056296 0.8212812 0.8212812 0.8322684 0.8322684 0.8358321 0.8358321 0.8422532 0.8422532 0.8543753 0.8543753 0.8601616 0.8601616 0.8801862 0.8801862 0.9393238 0.9393238 0.9763205 0.9763205 1.0454692 1.0454692 1.0654875 1.0654875 1.1403584 1.1403584 1.2385419 1.2385419 1.2552197 1.2552197 1.3437094 1.3437094 1.4186150 1.4186150 1.5507973 1.5507973 1.6202431 1.6202431 1.6776952 1.6776952 1.7044784 1.7044784 1.8404577 1.8404577 1.8634473 1.8634473 1.9656708 1.9656708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8283.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8283.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4733.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 2440.210 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.50000 0.28571 119 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2541748 -3.2541748 -3.2513036 -3.2513036 -3.2381850 -3.2381850 -1.9826465 -1.9826465 -1.9821137 -1.9821137 -1.9820776 -1.9820776 -1.9819330 -1.9819330 -1.9808491 -1.9808491 -1.7378407 -1.7378407 -0.8233170 -0.8233170 -0.5603684 -0.5603684 -0.5435314 -0.5435314 -0.4378965 -0.4378965 -0.1776510 -0.1776510 0.2505544 0.2505544 0.3134803 0.3134803 0.3308832 0.3308832 0.3820540 0.3820540 0.3974104 0.3974104 0.4260675 0.4260675 0.5192116 0.5192116 0.5585279 0.5585279 0.5735565 0.5735565 0.6424128 0.6424128 0.7007807 0.7007807 0.8074631 0.8074631 0.8205906 0.8205906 0.8321488 0.8321488 0.8384448 0.8384448 0.8426750 0.8426750 0.8540327 0.8540327 0.8598367 0.8598367 0.8875143 0.8875143 0.9408754 0.9408754 0.9762511 0.9762511 1.0434469 1.0434469 1.0626893 1.0626893 1.1199538 1.1199538 1.2206421 1.2206421 1.2571253 1.2571253 1.3582910 1.3582910 1.4500773 1.4500773 1.5726162 1.5726162 1.6295599 1.6295599 1.6699990 1.6699990 1.6990031 1.6990031 1.8107347 1.8107347 1.8459963 1.8459963 1.9460124 1.9460124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4938.272 Mflops Seclr4(Backtransform (CPU)) : 0.020 1250.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.18750 0.50000 0.42857 120 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2541748 -3.2541748 -3.2513040 -3.2513040 -3.2381853 -3.2381853 -1.9826488 -1.9826488 -1.9821251 -1.9821251 -1.9820749 -1.9820749 -1.9819380 -1.9819380 -1.9808563 -1.9808563 -1.7378409 -1.7378409 -0.8233222 -0.8233222 -0.5604151 -0.5604151 -0.5434318 -0.5434318 -0.4379800 -0.4379800 -0.1774771 -0.1774771 0.2454132 0.2454132 0.3165777 0.3165777 0.3366422 0.3366422 0.3815544 0.3815544 0.3977662 0.3977662 0.4221110 0.4221110 0.5195033 0.5195033 0.5593413 0.5593413 0.5731058 0.5731058 0.6412539 0.6412539 0.7003584 0.7003584 0.8090720 0.8090720 0.8196724 0.8196724 0.8313018 0.8313018 0.8398021 0.8398021 0.8436924 0.8436924 0.8532501 0.8532501 0.8594670 0.8594670 0.8960655 0.8960655 0.9410135 0.9410135 0.9740582 0.9740582 1.0412351 1.0412351 1.0629519 1.0629519 1.1030390 1.1030390 1.2126686 1.2126686 1.2587771 1.2587771 1.3590046 1.3590046 1.4812533 1.4812533 1.6004595 1.6004595 1.6422482 1.6422482 1.6570575 1.6570575 1.6871443 1.6871443 1.7732294 1.7732294 1.8553275 1.8553275 1.9282590 1.9282590 1.9649945 1.9649945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8408.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7761.746 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4339.901 Mflops Seclr4(Backtransform (CPU)) : 0.010 2540.173 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.00000 121 MATRIX SIZE 1003 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2550902 -3.2529575 -3.2524980 -3.2503828 -3.2384191 -3.2379592 -1.9827472 -1.9826576 -1.9821357 -1.9820828 -1.9820721 -1.9820310 -1.9819905 -1.9819141 -1.9808761 -1.9808537 -1.7433359 -1.7348304 -0.8271525 -0.7953549 -0.5793308 -0.5540234 -0.5458872 -0.5322284 -0.4697355 -0.4141783 -0.2113579 -0.1643765 0.2723073 0.2873654 0.2896650 0.3008321 0.3130623 0.3168964 0.3558141 0.3801773 0.3945673 0.4116674 0.4278660 0.4340601 0.4939437 0.5400262 0.5546821 0.5735503 0.5832716 0.5927580 0.6572407 0.6724711 0.6738362 0.7046185 0.8085741 0.8096653 0.8219219 0.8227147 0.8270406 0.8283238 0.8369407 0.8393967 0.8430071 0.8485965 0.8495637 0.8515092 0.8622913 0.8634531 0.8637377 0.8960135 0.9321536 0.9800809 0.9864837 1.0087374 1.0211040 1.0352326 1.0463880 1.0683024 1.1254141 1.1737186 1.2011946 1.2208632 1.2362318 1.2711051 1.2914873 1.3506039 1.3579619 1.4040076 1.4489323 1.4896561 1.6364168 1.6618740 1.6815879 1.7139964 1.7271760 1.7752704 1.7962287 1.8379781 1.8719774 1.9036750 1.9275029 1.9284786 1.9656541 1.9914997 1.9994679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4597.701 Mflops Seclr4(Backtransform (CPU)) : 0.010 2500.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.14286 122 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2550896 -3.2529575 -3.2524971 -3.2503828 -3.2384189 -3.2379600 -1.9827342 -1.9826476 -1.9821236 -1.9820792 -1.9820788 -1.9820317 -1.9819867 -1.9819250 -1.9808798 -1.9808598 -1.7433358 -1.7348306 -0.8271528 -0.7953533 -0.5794446 -0.5538676 -0.5458971 -0.5322501 -0.4697234 -0.4141959 -0.2111147 -0.1646278 0.2696921 0.2904625 0.2906974 0.3013214 0.3098305 0.3186528 0.3495472 0.3862023 0.3964255 0.4098354 0.4265380 0.4348903 0.4939025 0.5410946 0.5546918 0.5737402 0.5832574 0.5927152 0.6570718 0.6722533 0.6738205 0.7068367 0.8062445 0.8099797 0.8215002 0.8243729 0.8276657 0.8285746 0.8368647 0.8390656 0.8430785 0.8456794 0.8501079 0.8541277 0.8582253 0.8636829 0.8648937 0.8978874 0.9364938 0.9781068 0.9820380 1.0063252 1.0246439 1.0319892 1.0521695 1.0712937 1.1207730 1.1624453 1.1793716 1.2086258 1.2468215 1.2878686 1.3119698 1.3492919 1.3573262 1.3871310 1.4844897 1.4883489 1.6298557 1.6741333 1.6743483 1.7165863 1.7239349 1.7805352 1.7872113 1.8423896 1.8667489 1.8759455 1.9087258 1.9587068 1.9598217 1.9921583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8308.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7669.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4288.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 2495.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.28571 123 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2550899 -3.2529575 -3.2524968 -3.2503829 -3.2384195 -3.2379593 -1.9827365 -1.9826503 -1.9821217 -1.9820779 -1.9820778 -1.9820300 -1.9819684 -1.9819296 -1.9808714 -1.9808650 -1.7433347 -1.7348319 -0.8271543 -0.7953505 -0.5796972 -0.5535194 -0.5459220 -0.5323004 -0.4696987 -0.4142387 -0.2105573 -0.1652039 0.2661055 0.2929232 0.2948000 0.3032378 0.3038569 0.3221956 0.3386588 0.3967346 0.3989817 0.4072143 0.4226410 0.4362527 0.4938266 0.5436101 0.5547262 0.5740584 0.5832159 0.5926256 0.6566852 0.6720199 0.6737919 0.7118013 0.8002804 0.8127230 0.8190212 0.8260555 0.8287215 0.8316258 0.8367380 0.8383812 0.8427739 0.8428352 0.8502694 0.8553891 0.8572466 0.8633588 0.8650132 0.9031694 0.9394943 0.9662111 0.9868975 1.0026080 1.0249866 1.0345446 1.0616559 1.0776962 1.1115099 1.1141417 1.1885512 1.1908786 1.2520548 1.2795155 1.3435364 1.3555750 1.3739448 1.3835151 1.4840437 1.5371802 1.6322381 1.6617801 1.6842394 1.7125634 1.7274557 1.7682169 1.7871513 1.8208308 1.8575083 1.8726652 1.8973452 1.9458641 1.9511822 1.9958198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8308.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7669.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4288.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 2495.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.42857 124 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2550897 -3.2529578 -3.2524967 -3.2503822 -3.2384189 -3.2379600 -1.9827364 -1.9826500 -1.9821160 -1.9820818 -1.9820724 -1.9820345 -1.9819440 -1.9819349 -1.9808818 -1.9808504 -1.7433339 -1.7348330 -0.8271543 -0.7953489 -0.5798959 -0.5532436 -0.5459410 -0.5323430 -0.4696797 -0.4142736 -0.2100990 -0.1656776 0.2642982 0.2944143 0.2970280 0.2993394 0.3065350 0.3255008 0.3299789 0.3979277 0.4065245 0.4080069 0.4166571 0.4369881 0.4937873 0.5457572 0.5547439 0.5741764 0.5831787 0.5925606 0.6563794 0.6721053 0.6737698 0.7156877 0.7964927 0.8158530 0.8165903 0.8236576 0.8324879 0.8340118 0.8370202 0.8375062 0.8404612 0.8424225 0.8481791 0.8590588 0.8590723 0.8629747 0.8639650 0.9071285 0.9331520 0.9652822 0.9921028 1.0018400 1.0185578 1.0477688 1.0680945 1.0784226 1.0836971 1.1035353 1.1741364 1.2001400 1.2535801 1.2722273 1.3400028 1.3539054 1.3749292 1.4375775 1.4794609 1.5553184 1.6490121 1.6736848 1.6829480 1.7088733 1.7230255 1.7538882 1.7714361 1.7920345 1.8510208 1.9007671 1.9026967 1.9223640 1.9477334 1.9660504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8283.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8283.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4417.831 Mflops Seclr4(Backtransform (CPU)) : 0.010 2514.910 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.31250 0.00000 125 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2550945 -3.2534176 -3.2520489 -3.2503885 -3.2383679 -3.2380057 -1.9826978 -1.9826234 -1.9821391 -1.9820975 -1.9820729 -1.9820480 -1.9819879 -1.9819221 -1.9808649 -1.9808481 -1.7416688 -1.7349649 -0.8296249 -0.8060434 -0.5781120 -0.5554046 -0.5486795 -0.5344118 -0.4566485 -0.4137958 -0.2021852 -0.1640088 0.2685723 0.2847199 0.2892636 0.3014890 0.3111220 0.3284152 0.3492838 0.3817898 0.3974733 0.4200301 0.4265102 0.4355594 0.4986103 0.5314915 0.5492480 0.5652964 0.5791424 0.5926493 0.6459709 0.6561709 0.6787650 0.7000985 0.8081111 0.8157239 0.8193873 0.8214607 0.8259050 0.8293480 0.8384227 0.8396444 0.8407172 0.8478935 0.8515789 0.8525585 0.8613835 0.8620566 0.8686079 0.8840795 0.9344353 0.9700464 0.9970543 1.0136443 1.0288563 1.0371148 1.0430054 1.0740604 1.1366346 1.1739458 1.2337753 1.2388496 1.2427523 1.2626240 1.3003166 1.3361789 1.3847338 1.4182814 1.4559134 1.4973485 1.6089864 1.6486053 1.6974794 1.7375737 1.7414339 1.7942081 1.8124596 1.8517036 1.8570690 1.8999778 1.9062612 1.9354023 1.9642170 1.9872773 1.9894034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4597.701 Mflops Seclr4(Backtransform (CPU)) : 0.010 2500.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.31250 0.14286 126 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2550948 -3.2534174 -3.2520489 -3.2503884 -3.2383672 -3.2380071 -1.9826947 -1.9826214 -1.9821376 -1.9821011 -1.9820850 -1.9820501 -1.9819791 -1.9819244 -1.9808725 -1.9808583 -1.7416687 -1.7349651 -0.8296260 -0.8060425 -0.5782121 -0.5552777 -0.5486907 -0.5344155 -0.4566392 -0.4138208 -0.2019217 -0.1642408 0.2629383 0.2862231 0.2943264 0.3018390 0.3108564 0.3288435 0.3449487 0.3856296 0.3992438 0.4175718 0.4253824 0.4361391 0.4985772 0.5322816 0.5492682 0.5656697 0.5791262 0.5926066 0.6460650 0.6553836 0.6785247 0.7016863 0.8060060 0.8137447 0.8198843 0.8241424 0.8267500 0.8294317 0.8379605 0.8394719 0.8410181 0.8480969 0.8488648 0.8552952 0.8583838 0.8626922 0.8678098 0.8896932 0.9376277 0.9689947 0.9891882 1.0144232 1.0315953 1.0394659 1.0423035 1.0757194 1.1331913 1.1693963 1.1845358 1.2325340 1.2499544 1.2955924 1.3210118 1.3349330 1.3844844 1.4069501 1.4851474 1.4933124 1.6168781 1.6511591 1.6955602 1.7300177 1.7434774 1.7899229 1.8154481 1.8337964 1.8505676 1.8840702 1.9119495 1.9569048 1.9605687 1.9805961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8184.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8184.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4515.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 2470.090 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.31250 0.28571 127 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2550945 -3.2534174 -3.2520483 -3.2503883 -3.2383673 -3.2380060 -1.9827017 -1.9826176 -1.9821190 -1.9821000 -1.9820810 -1.9820348 -1.9819514 -1.9819304 -1.9808564 -1.9808461 -1.7416678 -1.7349661 -0.8296272 -0.8060403 -0.5784327 -0.5549952 -0.5487134 -0.5344241 -0.4566183 -0.4138775 -0.2013152 -0.1647763 0.2558395 0.2846968 0.2994307 0.3090022 0.3109546 0.3297057 0.3360739 0.3929265 0.4028799 0.4125326 0.4222473 0.4370292 0.4985167 0.5340638 0.5493729 0.5664626 0.5790874 0.5925048 0.6462793 0.6538445 0.6781405 0.7045517 0.8023137 0.8145049 0.8180975 0.8270445 0.8290733 0.8311757 0.8374729 0.8392218 0.8417295 0.8458934 0.8495209 0.8555995 0.8592582 0.8626629 0.8671490 0.9001866 0.9408500 0.9647018 0.9795220 1.0165896 1.0379372 1.0406713 1.0437792 1.0789619 1.1188558 1.1330233 1.1696745 1.2305071 1.2530104 1.2894779 1.3276364 1.3819090 1.3855023 1.4150356 1.4742808 1.5418411 1.6313437 1.6576634 1.6878902 1.7180935 1.7466212 1.7748614 1.7970720 1.8190638 1.8446835 1.8833790 1.9027622 1.9455476 1.9660509 1.9988269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8383.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7738.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4471.164 Mflops Seclr4(Backtransform (CPU)) : 0.010 2510.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.31250 0.42857 128 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2550945 -3.2534185 -3.2520482 -3.2503888 -3.2383679 -3.2380070 -1.9827035 -1.9826285 -1.9821222 -1.9821113 -1.9820960 -1.9820559 -1.9819393 -1.9819367 -1.9808871 -1.9808448 -1.7416672 -1.7349671 -0.8296290 -0.8060399 -0.5786076 -0.5547731 -0.5487331 -0.5344328 -0.4566021 -0.4139244 -0.2008143 -0.1652212 0.2520241 0.2821829 0.3025847 0.3115833 0.3167085 0.3262922 0.3325457 0.3964931 0.4066400 0.4105533 0.4176409 0.4375474 0.4984710 0.5354842 0.5494926 0.5670286 0.5790542 0.5924230 0.6464447 0.6528005 0.6779228 0.7061120 0.8011045 0.8141818 0.8175175 0.8257360 0.8311615 0.8326659 0.8379037 0.8386759 0.8420707 0.8436938 0.8487346 0.8569173 0.8617658 0.8630219 0.8658600 0.9072279 0.9359377 0.9621234 0.9786920 1.0204907 1.0357965 1.0438759 1.0528869 1.0803321 1.0856349 1.1251206 1.1618861 1.2333733 1.2527698 1.2859530 1.3230262 1.3844796 1.3909837 1.4641757 1.4723146 1.5584721 1.6490858 1.6690867 1.6872582 1.7148389 1.7340211 1.7491309 1.7761296 1.8153352 1.8413386 1.8861703 1.9048292 1.9359571 1.9571164 1.9981853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11044.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7646.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4417.831 Mflops Seclr4(Backtransform (CPU)) : 0.010 2514.910 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.00000 129 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2550074 -3.2538516 -3.2516261 -3.2504829 -3.2383097 -3.2380603 -1.9826718 -1.9826048 -1.9821270 -1.9821140 -1.9820977 -1.9820687 -1.9819703 -1.9819240 -1.9808708 -1.9808553 -1.7399794 -1.7353493 -0.8310736 -0.8156105 -0.5746756 -0.5566797 -0.5502904 -0.5375846 -0.4453880 -0.4162288 -0.1922377 -0.1651640 0.2625644 0.2781171 0.2908744 0.2930118 0.3205011 0.3426850 0.3487268 0.3842236 0.3995032 0.4195871 0.4284734 0.4364805 0.5040725 0.5240887 0.5460061 0.5572804 0.5758139 0.5909510 0.6375094 0.6421411 0.6838791 0.6969580 0.8072913 0.8150457 0.8195692 0.8208037 0.8270050 0.8304440 0.8383166 0.8383483 0.8408496 0.8458780 0.8543552 0.8546444 0.8600238 0.8615061 0.8724232 0.8745112 0.9408620 0.9560356 0.9987547 1.0033323 1.0372318 1.0395364 1.0521543 1.0777554 1.1467000 1.1646296 1.2512144 1.2542587 1.2583331 1.2672914 1.2968865 1.3375573 1.4126578 1.4474746 1.4709618 1.5164618 1.5808590 1.6323287 1.6675076 1.7331317 1.7758300 1.7878061 1.8162518 1.8341362 1.8797604 1.8964948 1.9126415 1.9345085 1.9706090 1.9890277 1.9935409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8208.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7577.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4378.111 Mflops Seclr4(Backtransform (CPU)) : 0.020 1237.531 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.14286 130 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2550071 -3.2538516 -3.2516257 -3.2504831 -3.2383089 -3.2380606 -1.9826716 -1.9826074 -1.9821290 -1.9821123 -1.9820874 -1.9820635 -1.9819653 -1.9819173 -1.9808658 -1.9808504 -1.7399795 -1.7353495 -0.8310747 -0.8156103 -0.5747549 -0.5566153 -0.5502732 -0.5375711 -0.4453866 -0.4162522 -0.1919904 -0.1653192 0.2560632 0.2746096 0.2959694 0.3001235 0.3203989 0.3407320 0.3489426 0.3857314 0.4005100 0.4192134 0.4251496 0.4370687 0.5040771 0.5244457 0.5461653 0.5578218 0.5757436 0.5908778 0.6375456 0.6408660 0.6834215 0.6976529 0.8057213 0.8136480 0.8202982 0.8234898 0.8273621 0.8313972 0.8367553 0.8401862 0.8408449 0.8465595 0.8523233 0.8561105 0.8591495 0.8624587 0.8698029 0.8828063 0.9421780 0.9561685 0.9949954 1.0017653 1.0368586 1.0425396 1.0524997 1.0775912 1.1412965 1.1597695 1.2008415 1.2537453 1.2576886 1.2887934 1.3216050 1.3468246 1.4132155 1.4458844 1.4913072 1.5067417 1.5999074 1.6333274 1.6707229 1.7251492 1.7728611 1.7861947 1.8133017 1.8340008 1.8588517 1.8791237 1.9123310 1.9383258 1.9852315 1.9913135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4444.444 Mflops Seclr4(Backtransform (CPU)) : 0.010 2475.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.28571 131 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2550076 -3.2538521 -3.2516262 -3.2504835 -3.2383095 -3.2380601 -1.9826817 -1.9826163 -1.9821382 -1.9821202 -1.9820885 -1.9820710 -1.9819447 -1.9819331 -1.9808621 -1.9808503 -1.7399789 -1.7353504 -0.8310782 -0.8156101 -0.5749322 -0.5564753 -0.5502316 -0.5375434 -0.4453852 -0.4163043 -0.1914216 -0.1656815 0.2473368 0.2678657 0.3037722 0.3142174 0.3204614 0.3352265 0.3491686 0.3898661 0.4023636 0.4177530 0.4184697 0.4374644 0.5040751 0.5252314 0.5465589 0.5590189 0.5755975 0.5906955 0.6375997 0.6381658 0.6826844 0.6984129 0.8045002 0.8134159 0.8195818 0.8257553 0.8290645 0.8317747 0.8372115 0.8405155 0.8418712 0.8472012 0.8506739 0.8555982 0.8602150 0.8632390 0.8690791 0.8962298 0.9410643 0.9590615 0.9787480 1.0064321 1.0389286 1.0471211 1.0533286 1.0774054 1.1192105 1.1480319 1.1653753 1.2520633 1.2634713 1.2820833 1.3248602 1.3953242 1.4177963 1.4573265 1.4840398 1.5440045 1.6263787 1.6414132 1.6735610 1.7083414 1.7647651 1.7769022 1.8036249 1.8166972 1.8512647 1.8650980 1.8976953 1.9283807 1.9590180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8308.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7669.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4288.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 2495.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.42857 132 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2550080 -3.2538520 -3.2516261 -3.2504832 -3.2383093 -3.2380611 -1.9826829 -1.9826084 -1.9821412 -1.9821185 -1.9820914 -1.9820777 -1.9819373 -1.9819323 -1.9808799 -1.9808453 -1.7399785 -1.7353509 -0.8310804 -0.8156098 -0.5750719 -0.5563681 -0.5501954 -0.5375214 -0.4453831 -0.4163455 -0.1909507 -0.1659870 0.2424539 0.2634272 0.3106221 0.3194539 0.3260036 0.3287690 0.3492288 0.3929548 0.4040868 0.4139054 0.4151628 0.4374935 0.5040682 0.5258545 0.5469187 0.5599579 0.5754975 0.5905422 0.6360455 0.6377029 0.6822585 0.6984029 0.8056864 0.8130323 0.8188711 0.8263251 0.8300378 0.8309521 0.8390143 0.8401755 0.8432144 0.8468779 0.8499589 0.8560418 0.8608796 0.8645023 0.8716611 0.9069584 0.9379555 0.9580012 0.9697983 1.0105096 1.0383763 1.0540307 1.0582621 1.0775825 1.0885220 1.1379271 1.1553521 1.2511527 1.2660170 1.2801901 1.3217033 1.4048093 1.4252367 1.4743143 1.5101455 1.5620579 1.6405039 1.6593381 1.6699235 1.7012375 1.7465640 1.7561483 1.8011904 1.8104528 1.8444344 1.8714144 1.8785699 1.9190912 1.9271288 1.9968571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8358.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7715.408 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4457.791 Mflops Seclr4(Backtransform (CPU)) : 0.010 2454.902 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.43750 0.00000 133 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2548318 -3.2542418 -3.2512455 -3.2506629 -3.2382477 -3.2381198 -1.9826458 -1.9826028 -1.9821480 -1.9821345 -1.9821040 -1.9820863 -1.9819590 -1.9819259 -1.9808743 -1.9808552 -1.7384092 -1.7360447 -0.8308004 -0.8231712 -0.5699409 -0.5600025 -0.5488975 -0.5414606 -0.4357897 -0.4210294 -0.1826265 -0.1685457 0.2592565 0.2679885 0.2915852 0.2918869 0.3285417 0.3388060 0.3692374 0.3882852 0.3983880 0.4075289 0.4343433 0.4372861 0.5091737 0.5182219 0.5449737 0.5506826 0.5756661 0.5862002 0.6323494 0.6335278 0.6882847 0.6944561 0.8067138 0.8105489 0.8204136 0.8204186 0.8303475 0.8320446 0.8362419 0.8365504 0.8419144 0.8440768 0.8568802 0.8569999 0.8595872 0.8620462 0.8699204 0.8736389 0.9452727 0.9465109 0.9858280 0.9984728 1.0472483 1.0472686 1.0603741 1.0756188 1.1516310 1.1567916 1.2511722 1.2589143 1.2679926 1.2821267 1.3010669 1.3420534 1.4300013 1.4563490 1.5071564 1.5479230 1.5830542 1.6312254 1.6516856 1.6961945 1.7195192 1.7408221 1.8382833 1.8391403 1.8854215 1.9011184 1.9252372 1.9450425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8383.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7738.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4471.164 Mflops Seclr4(Backtransform (CPU)) : 0.010 2484.910 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.43750 0.14286 134 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2548316 -3.2542426 -3.2512451 -3.2506631 -3.2382470 -3.2381201 -1.9826588 -1.9826134 -1.9821394 -1.9821309 -1.9820992 -1.9820922 -1.9819497 -1.9819300 -1.9808673 -1.9808502 -1.7384095 -1.7360448 -0.8308008 -0.8231717 -0.5699981 -0.5600014 -0.5488530 -0.5414322 -0.4357988 -0.4210490 -0.1824384 -0.1685835 0.2526638 0.2624236 0.2978031 0.3004892 0.3285632 0.3382909 0.3695676 0.3884286 0.3985571 0.4078181 0.4310589 0.4372359 0.5092163 0.5182841 0.5453265 0.5513083 0.5754696 0.5860213 0.6320039 0.6322155 0.6876782 0.6943505 0.8063282 0.8111393 0.8206600 0.8219183 0.8297450 0.8330599 0.8356329 0.8389120 0.8419901 0.8446458 0.8559922 0.8568943 0.8593534 0.8622749 0.8703432 0.8785084 0.9443578 0.9487238 0.9869816 0.9938055 1.0454930 1.0508121 1.0604306 1.0739539 1.1432629 1.1491489 1.2274629 1.2548295 1.2606170 1.2798379 1.3304095 1.3551635 1.4338857 1.4655418 1.5162048 1.5443967 1.5972132 1.6346489 1.6555627 1.6891392 1.7239707 1.7396356 1.8293158 1.8388206 1.8674830 1.8749417 1.9285935 1.9472585 1.9900564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11044.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7646.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4417.831 Mflops Seclr4(Backtransform (CPU)) : 0.010 2465.110 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.43750 0.28571 135 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2548321 -3.2542424 -3.2512449 -3.2506626 -3.2382465 -3.2381202 -1.9826517 -1.9826176 -1.9821366 -1.9821319 -1.9820939 -1.9820817 -1.9819370 -1.9819321 -1.9808543 -1.9808517 -1.7384091 -1.7360453 -0.8308027 -0.8231735 -0.5701251 -0.5600001 -0.5487520 -0.5413701 -0.4358164 -0.4210918 -0.1820071 -0.1686765 0.2432690 0.2537289 0.3087324 0.3148843 0.3287042 0.3358183 0.3704251 0.3896359 0.3990243 0.4081925 0.4244249 0.4355703 0.5093008 0.5184644 0.5461618 0.5527072 0.5750284 0.5855688 0.6293188 0.6312543 0.6866130 0.6937411 0.8072048 0.8119939 0.8208548 0.8238890 0.8296788 0.8317227 0.8381190 0.8407282 0.8428868 0.8459936 0.8555575 0.8564657 0.8595706 0.8629848 0.8745303 0.8906670 0.9419139 0.9531272 0.9803794 0.9880001 1.0478649 1.0551695 1.0617021 1.0716765 1.1191726 1.1319469 1.2004477 1.2484208 1.2665796 1.2731219 1.3396523 1.3800300 1.4550741 1.4877194 1.5372924 1.5521983 1.6245312 1.6367300 1.6660045 1.6755438 1.7317336 1.7384362 1.8005523 1.8160229 1.8466402 1.8697870 1.9008825 1.9317725 1.9720698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11111.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7692.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4597.701 Mflops Seclr4(Backtransform (CPU)) : 0.010 2500.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.43750 0.42857 136 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2548321 -3.2542426 -3.2512452 -3.2506628 -3.2382472 -3.2381201 -1.9826538 -1.9826195 -1.9821398 -1.9821306 -1.9820906 -1.9820851 -1.9819386 -1.9819359 -1.9808612 -1.9808528 -1.7384089 -1.7360456 -0.8308048 -0.8231737 -0.5702249 -0.5600008 -0.5486712 -0.5413209 -0.4358311 -0.4211256 -0.1816515 -0.1687607 0.2378273 0.2483886 0.3180934 0.3242576 0.3293533 0.3313611 0.3712336 0.3912418 0.4001734 0.4077241 0.4188227 0.4335211 0.5093590 0.5186364 0.5468741 0.5538443 0.5746694 0.5851373 0.6270792 0.6306309 0.6859442 0.6930065 0.8090724 0.8123739 0.8202353 0.8244941 0.8296391 0.8304127 0.8396522 0.8407898 0.8446599 0.8466459 0.8544832 0.8566800 0.8596187 0.8629580 0.8820317 0.9033615 0.9405000 0.9525144 0.9678411 0.9864071 1.0508944 1.0628828 1.0658773 1.0732945 1.0914751 1.1163628 1.1898132 1.2437652 1.2697640 1.2718245 1.3402543 1.3822998 1.4753731 1.5194309 1.5467112 1.5785066 1.6307880 1.6539434 1.6575563 1.6766472 1.7374087 1.7387595 1.7706160 1.7830626 1.8504432 1.8762803 1.8823399 1.9103166 1.9284502 1.9684484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8283.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8283.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4733.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 2440.210 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.50000 0.00000 137 MATRIX SIZE 998 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2545729 -3.2545729 -3.2509201 -3.2509201 -3.2381824 -3.2381824 -1.9826136 -1.9826136 -1.9821353 -1.9821353 -1.9821015 -1.9821015 -1.9819466 -1.9819466 -1.9808484 -1.9808484 -1.7370729 -1.7370729 -0.8282565 -0.8282565 -0.5647762 -0.5647762 -0.5455047 -0.5455047 -0.4276608 -0.4276608 -0.1744590 -0.1744590 0.2609902 0.2609902 0.2918705 0.2918705 0.3344067 0.3344067 0.3886404 0.3886404 0.3951888 0.3951888 0.4371117 0.4371117 0.5135901 0.5135901 0.5464654 0.5464654 0.5798230 0.5798230 0.6307467 0.6307467 0.6917609 0.6917609 0.8077994 0.8077994 0.8206752 0.8206752 0.8335416 0.8335416 0.8347629 0.8347629 0.8428923 0.8428923 0.8577247 0.8577247 0.8609546 0.8609546 0.8716283 0.8716283 0.9439745 0.9439745 0.9891710 0.9891710 1.0510524 1.0510524 1.0690186 1.0690186 1.1532480 1.1532480 1.2536398 1.2536398 1.2784272 1.2784272 1.3257417 1.3257417 1.4443535 1.4443535 1.5448774 1.5448774 1.6302467 1.6302467 1.6586337 1.6586337 1.6881715 1.6881715 1.8427428 1.8427428 1.8909031 1.8909031 1.9523409 1.9523409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4938.272 Mflops Seclr4(Backtransform (CPU)) : 0.010 2450.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.50000 0.14286 138 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2545734 -3.2545734 -3.2509203 -3.2509203 -3.2381832 -3.2381832 -1.9826242 -1.9826242 -1.9821362 -1.9821362 -1.9820927 -1.9820927 -1.9819408 -1.9819408 -1.9808553 -1.9808553 -1.7370733 -1.7370733 -0.8282585 -0.8282585 -0.5648092 -0.5648092 -0.5454654 -0.5454654 -0.4276760 -0.4276760 -0.1743717 -0.1743717 0.2546658 0.2546658 0.2996143 0.2996143 0.3344138 0.3344138 0.3884293 0.3884293 0.3956451 0.3956451 0.4352999 0.4352999 0.5136131 0.5136131 0.5470091 0.5470091 0.5795547 0.5795547 0.6298618 0.6298618 0.6912169 0.6912169 0.8083971 0.8083971 0.8210785 0.8210785 0.8322379 0.8322379 0.8369691 0.8369691 0.8431740 0.8431740 0.8577690 0.8577690 0.8606858 0.8606858 0.8742983 0.8742983 0.9448015 0.9448015 0.9876081 0.9876081 1.0523102 1.0523102 1.0672160 1.0672160 1.1442623 1.1442623 1.2474790 1.2474790 1.2675981 1.2675981 1.3444265 1.3444265 1.4535016 1.4535016 1.5535558 1.5535558 1.6275055 1.6275055 1.6667350 1.6667350 1.6861889 1.6861889 1.8372697 1.8372697 1.8715324 1.8715324 1.9509135 1.9509135 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11244.978 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7784.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4997.768 Mflops Seclr4(Backtransform (CPU)) : 0.010 2520.040 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.50000 0.28571 139 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2545738 -3.2545738 -3.2509203 -3.2509203 -3.2381832 -3.2381832 -1.9826277 -1.9826277 -1.9821484 -1.9821484 -1.9821013 -1.9821013 -1.9819371 -1.9819371 -1.9808562 -1.9808562 -1.7370734 -1.7370734 -0.8282609 -0.8282609 -0.5648815 -0.5648815 -0.5453751 -0.5453751 -0.4277087 -0.4277087 -0.1741750 -0.1741750 0.2452437 0.2452437 0.3127887 0.3127887 0.3338932 0.3338932 0.3881839 0.3881839 0.3970320 0.3970320 0.4306416 0.4306416 0.5136923 0.5136923 0.5482585 0.5482585 0.5789024 0.5789024 0.6278951 0.6278951 0.6900770 0.6900770 0.8098767 0.8098767 0.8220307 0.8220307 0.8307508 0.8307508 0.8394436 0.8394436 0.8443480 0.8443480 0.8574248 0.8574248 0.8600260 0.8600260 0.8829582 0.8829582 0.9460067 0.9460067 0.9814365 0.9814365 1.0558700 1.0558700 1.0659158 1.0659158 1.1223822 1.1223822 1.2314908 1.2314908 1.2666828 1.2666828 1.3580809 1.3580809 1.4843734 1.4843734 1.5735973 1.5735973 1.6260118 1.6260118 1.6773991 1.6773991 1.6864988 1.6864988 1.8060270 1.8060270 1.8611143 1.8611143 1.9216290 1.9216290 1.9959516 1.9959516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4761.905 Mflops Seclr4(Backtransform (CPU)) : 0.010 2500.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.50000 0.42857 140 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2545733 -3.2545733 -3.2509202 -3.2509202 -3.2381830 -3.2381830 -1.9826250 -1.9826250 -1.9821391 -1.9821391 -1.9820928 -1.9820928 -1.9819383 -1.9819383 -1.9808538 -1.9808538 -1.7370734 -1.7370734 -0.8282619 -0.8282619 -0.5649379 -0.5649379 -0.5453020 -0.5453020 -0.4277344 -0.4277344 -0.1740167 -0.1740167 0.2396246 0.2396246 0.3232485 0.3232485 0.3316281 0.3316281 0.3882111 0.3882111 0.3988677 0.3988677 0.4259765 0.4259765 0.5137820 0.5137820 0.5493099 0.5493099 0.5783136 0.5783136 0.6263526 0.6263526 0.6892229 0.6892229 0.8113366 0.8113366 0.8221541 0.8221541 0.8299739 0.8299739 0.8403137 0.8403137 0.8458489 0.8458489 0.8575814 0.8575814 0.8598617 0.8598617 0.8942874 0.8942874 0.9455357 0.9455357 0.9726974 0.9726974 1.0596528 1.0596528 1.0719397 1.0719397 1.0995505 1.0995505 1.2226425 1.2226425 1.2683625 1.2683625 1.3595404 1.3595404 1.5154508 1.5154508 1.5901215 1.5901215 1.6311973 1.6311973 1.6788813 1.6788813 1.6920570 1.6920570 1.7702934 1.7702934 1.8678409 1.8678409 1.8998655 1.8998655 1.9477463 1.9477463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8085.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8085.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4461.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 2474.752 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.31250 0.31250 0.00000 141 MATRIX SIZE 990 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2551892 -3.2538699 -3.2516089 -3.2503055 -3.2383265 -3.2380419 -1.9826455 -1.9825989 -1.9821080 -1.9820911 -1.9820868 -1.9820637 -1.9819613 -1.9819119 -1.9808558 -1.9808366 -1.7401907 -1.7349067 -0.8325808 -0.8149322 -0.5781542 -0.5567713 -0.5516243 -0.5368391 -0.4443092 -0.4117050 -0.1940839 -0.1632810 0.2701559 0.2786257 0.2800951 0.2938510 0.3198570 0.3414634 0.3516875 0.3829376 0.3968112 0.4255772 0.4276322 0.4378867 0.5006908 0.5260754 0.5406880 0.5558461 0.5772471 0.5942887 0.6347100 0.6450686 0.6743949 0.6943646 0.8134662 0.8137185 0.8164573 0.8211577 0.8273096 0.8294152 0.8401177 0.8404714 0.8410062 0.8470676 0.8528786 0.8543331 0.8615866 0.8652283 0.8664459 0.8748171 0.9421332 0.9715634 0.9976423 1.0126447 1.0388131 1.0450157 1.0525670 1.0623479 1.1438296 1.2068255 1.2083857 1.2469374 1.2541658 1.2741341 1.3358581 1.3519913 1.3937060 1.4152903 1.4687132 1.4934035 1.6177283 1.6623146 1.7033564 1.7240341 1.7417904 1.7674767 1.8253400 1.8702217 1.8779333 1.8784235 1.9144973 1.9357715 1.9451496 1.9602147 1.9777684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8308.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7669.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4288.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 2519.953 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.31250 0.31250 0.14286 142 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2551890 -3.2538700 -3.2516098 -3.2503061 -3.2383264 -3.2380435 -1.9826512 -1.9825977 -1.9821456 -1.9821154 -1.9820999 -1.9820698 -1.9819705 -1.9819253 -1.9808660 -1.9808516 -1.7401906 -1.7349070 -0.8325829 -0.8149315 -0.5782440 -0.5566719 -0.5516412 -0.5368358 -0.4442913 -0.4117195 -0.1938362 -0.1634726 0.2584065 0.2812707 0.2917341 0.2933266 0.3199852 0.3415680 0.3461631 0.3883391 0.3980697 0.4228458 0.4264450 0.4382417 0.5006970 0.5265287 0.5405746 0.5564594 0.5772431 0.5942617 0.6349333 0.6434743 0.6743412 0.6950665 0.8076042 0.8143122 0.8197452 0.8231333 0.8283391 0.8287294 0.8396750 0.8402036 0.8414489 0.8479390 0.8498886 0.8564323 0.8582330 0.8646468 0.8659323 0.8819818 0.9443166 0.9712218 0.9871813 1.0126751 1.0420918 1.0467499 1.0527372 1.0625169 1.1424777 1.1908180 1.2030847 1.2102313 1.2579772 1.3298418 1.3345344 1.3515072 1.3956154 1.4041961 1.4815188 1.5012576 1.6297911 1.6640151 1.7028541 1.7205198 1.7372984 1.7638214 1.8299583 1.8412629 1.8560732 1.8923450 1.9181831 1.9325641 1.9660510 1.9701060 1.9918193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10945.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7577.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4236.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 2499.813 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.31250 0.31250 0.28571 143 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2551889 -3.2538702 -3.2516093 -3.2503062 -3.2383263 -3.2380422 -1.9826612 -1.9826037 -1.9821489 -1.9821058 -1.9821050 -1.9820683 -1.9819398 -1.9819252 -1.9808528 -1.9808397 -1.7401899 -1.7349079 -0.8325846 -0.8149288 -0.5784418 -0.5564469 -0.5516760 -0.5368270 -0.4442489 -0.4117533 -0.1932651 -0.1639171 0.2476179 0.2842655 0.2880183 0.3106704 0.3205478 0.3360271 0.3417344 0.3984998 0.4005294 0.4159562 0.4229054 0.4393283 0.5006898 0.5275894 0.5403570 0.5578200 0.5772415 0.5942308 0.6354307 0.6402195 0.6742361 0.6959451 0.8046107 0.8160337 0.8174168 0.8281919 0.8283697 0.8311766 0.8399797 0.8401949 0.8425354 0.8467363 0.8505212 0.8571666 0.8591766 0.8643112 0.8657558 0.8961139 0.9459766 0.9683488 0.9704701 1.0155718 1.0441004 1.0515196 1.0531509 1.0629210 1.1365264 1.1397566 1.1918785 1.2178938 1.2608664 1.3319180 1.3364861 1.3745855 1.4003503 1.4343275 1.4586447 1.5560782 1.6528239 1.6672892 1.6872531 1.7123265 1.7403414 1.7542739 1.8012467 1.8162618 1.8760096 1.8803422 1.9087817 1.9347621 1.9828465 1.9858310 1.9886240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4597.701 Mflops Seclr4(Backtransform (CPU)) : 0.010 2525.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.31250 0.31250 0.42857 144 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2551885 -3.2538708 -3.2516093 -3.2503064 -3.2383265 -3.2380431 -1.9826638 -1.9826183 -1.9821513 -1.9821061 -1.9820998 -1.9820830 -1.9819370 -1.9819324 -1.9808748 -1.9808498 -1.7401895 -1.7349086 -0.8325864 -0.8149257 -0.5785981 -0.5562705 -0.5517034 -0.5368211 -0.4442143 -0.4117814 -0.1927920 -0.1642894 0.2419906 0.2850529 0.2871745 0.3221746 0.3227719 0.3275029 0.3418586 0.4016466 0.4082373 0.4099288 0.4171682 0.4403683 0.5006605 0.5284785 0.5401729 0.5588787 0.5772326 0.5942055 0.6358103 0.6378215 0.6741423 0.6960317 0.8051874 0.8146311 0.8177287 0.8272330 0.8304490 0.8328092 0.8398124 0.8405294 0.8429758 0.8445060 0.8506974 0.8611132 0.8618389 0.8630614 0.8653533 0.9077562 0.9379862 0.9604355 0.9698242 1.0240623 1.0354217 1.0534906 1.0631996 1.0635066 1.0989461 1.1377129 1.1841897 1.2241750 1.2624702 1.3289756 1.3299026 1.3775951 1.4057072 1.4408202 1.5036285 1.5758139 1.6719841 1.6732483 1.6803434 1.6982737 1.7360712 1.7466735 1.7757386 1.8153157 1.8444273 1.9072129 1.9154963 1.9311087 1.9593749 1.9787082 1.9955904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8283.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8283.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4417.831 Mflops Seclr4(Backtransform (CPU)) : 0.010 2514.910 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.31250 0.37500 0.00000 145 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2551878 -3.2542794 -3.2512136 -3.2503161 -3.2382807 -3.2380840 -1.9826382 -1.9825854 -1.9821577 -1.9821262 -1.9821088 -1.9821033 -1.9819633 -1.9819081 -1.9808604 -1.9808388 -1.7387194 -1.7350701 -0.8346089 -0.8229548 -0.5756844 -0.5582174 -0.5532240 -0.5401633 -0.4340921 -0.4121556 -0.1855452 -0.1638368 0.2652895 0.2706926 0.2787853 0.2884422 0.3302284 0.3512919 0.3589115 0.3841399 0.3966710 0.4228365 0.4323203 0.4392076 0.5038503 0.5207053 0.5357005 0.5472163 0.5757456 0.5943759 0.6258838 0.6299752 0.6762699 0.6897374 0.8114702 0.8131899 0.8167373 0.8206394 0.8291336 0.8302008 0.8396134 0.8403245 0.8415245 0.8454575 0.8546805 0.8565771 0.8599847 0.8642197 0.8686914 0.8697913 0.9521708 0.9589262 0.9964343 1.0039589 1.0447300 1.0512558 1.0631019 1.0662491 1.1503299 1.1800925 1.2296977 1.2374442 1.2715078 1.3052831 1.3442823 1.3695388 1.4171484 1.4463708 1.4857570 1.4975784 1.6080477 1.6289802 1.6851730 1.6972787 1.7680783 1.7808101 1.8349110 1.8411842 1.8838559 1.8844991 1.9110483 1.9124962 1.9499620 1.9651812 1.9904065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8308.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7669.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4288.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 2519.953 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.31250 0.37500 0.14286 146 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2551879 -3.2542790 -3.2512135 -3.2503163 -3.2382803 -3.2380855 -1.9826354 -1.9825833 -1.9821578 -1.9821326 -1.9821170 -1.9820875 -1.9819611 -1.9819178 -1.9808685 -1.9808562 -1.7387195 -1.7350703 -0.8346089 -0.8229533 -0.5757578 -0.5581707 -0.5532180 -0.5401523 -0.4340723 -0.4121588 -0.1853297 -0.1639533 0.2532597 0.2708937 0.2880972 0.2930343 0.3302246 0.3477227 0.3586261 0.3881689 0.3976354 0.4220554 0.4294643 0.4398176 0.5038705 0.5206068 0.5356697 0.5479400 0.5757178 0.5943420 0.6260325 0.6282398 0.6761200 0.6897116 0.8078092 0.8142288 0.8200618 0.8218262 0.8289331 0.8307960 0.8392527 0.8414627 0.8415367 0.8468509 0.8530915 0.8580266 0.8589096 0.8639935 0.8666155 0.8773394 0.9527741 0.9586465 0.9918693 0.9983022 1.0460094 1.0538629 1.0599906 1.0694458 1.1482971 1.1741195 1.2079177 1.2327539 1.2674669 1.3313555 1.3481580 1.3748303 1.4185188 1.4427648 1.4835362 1.5135369 1.6243634 1.6331083 1.6856113 1.6931314 1.7650338 1.7758813 1.8272699 1.8449560 1.8613536 1.8714380 1.9080105 1.9279160 1.9635928 1.9778610 1.9898686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8208.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8208.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4236.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 2475.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.31250 0.37500 0.28571 147 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2551877 -3.2542789 -3.2512132 -3.2503166 -3.2382804 -3.2380846 -1.9826304 -1.9825782 -1.9821583 -1.9821240 -1.9821127 -1.9820808 -1.9819410 -1.9819285 -1.9808503 -1.9808391 -1.7387189 -1.7350708 -0.8346089 -0.8229497 -0.5759196 -0.5580681 -0.5532015 -0.5401284 -0.4340284 -0.4121667 -0.1848327 -0.1642272 0.2415156 0.2680381 0.2908043 0.3107220 0.3302911 0.3403007 0.3585664 0.3959959 0.4002259 0.4192204 0.4223648 0.4413892 0.5038748 0.5204785 0.5356402 0.5495302 0.5756588 0.5942612 0.6245002 0.6263714 0.6758390 0.6893093 0.8069899 0.8153283 0.8189265 0.8267951 0.8291350 0.8317971 0.8403868 0.8415867 0.8428881 0.8487380 0.8518333 0.8590277 0.8611938 0.8642803 0.8666590 0.8921138 0.9489650 0.9596703 0.9720885 0.9987477 1.0452801 1.0554462 1.0616181 1.0735715 1.1361648 1.1583149 1.1797893 1.2401077 1.2684487 1.3292458 1.3508776 1.3990078 1.4247386 1.4561002 1.4728125 1.5643060 1.6405220 1.6545888 1.6655500 1.7009732 1.7566489 1.7671667 1.8044337 1.8256996 1.8501293 1.8832637 1.9021341 1.9181524 1.9609291 1.9819508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10945.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7577.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4236.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 2475.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.31250 0.37500 0.42857 148 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2551878 -3.2542789 -3.2512128 -3.2503162 -3.2382802 -3.2380853 -1.9826353 -1.9825798 -1.9821486 -1.9821228 -1.9821024 -1.9820958 -1.9819365 -1.9819291 -1.9808668 -1.9808352 -1.7387186 -1.7350713 -0.8346090 -0.8229471 -0.5760481 -0.5579904 -0.5531864 -0.5401093 -0.4339925 -0.4121737 -0.1844210 -0.1644601 0.2352593 0.2656822 0.2930574 0.3233197 0.3307792 0.3340847 0.3587039 0.3999972 0.4064551 0.4138642 0.4157747 0.4428221 0.5038328 0.5204518 0.5356265 0.5507621 0.5756141 0.5941921 0.6216381 0.6266237 0.6756446 0.6887094 0.8086393 0.8149985 0.8184272 0.8281148 0.8299274 0.8317256 0.8409479 0.8415894 0.8436607 0.8477892 0.8519113 0.8611791 0.8626109 0.8646599 0.8710767 0.9073658 0.9392091 0.9559804 0.9605924 1.0017792 1.0399812 1.0526590 1.0747855 1.0766705 1.1101102 1.1520992 1.1714012 1.2472015 1.2675502 1.3275204 1.3462543 1.4032748 1.4262217 1.4453499 1.5349229 1.5907618 1.6394192 1.6455532 1.6804729 1.7076214 1.7467338 1.7563304 1.7864763 1.8189042 1.8526235 1.8629577 1.9046783 1.9210174 1.9386695 1.9704197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8308.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7669.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4288.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 2495.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.31250 0.43750 0.00000 149 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2550910 -3.2546280 -3.2508747 -3.2504182 -3.2382304 -3.2381308 -1.9826130 -1.9825840 -1.9821630 -1.9821537 -1.9821185 -1.9821171 -1.9819508 -1.9819217 -1.9808444 -1.9808432 -1.7373881 -1.7355241 -0.8350182 -0.8292457 -0.5715724 -0.5619139 -0.5515728 -0.5440941 -0.4258921 -0.4148713 -0.1775170 -0.1662751 0.2599377 0.2632381 0.2812318 0.2854984 0.3394236 0.3498721 0.3771680 0.3867081 0.3951463 0.4121641 0.4377639 0.4403059 0.5072989 0.5153989 0.5343416 0.5403606 0.5771458 0.5904894 0.6197252 0.6200158 0.6795004 0.6860535 0.8102018 0.8109631 0.8183694 0.8202348 0.8313753 0.8319394 0.8389883 0.8393265 0.8425177 0.8443546 0.8569283 0.8593897 0.8615142 0.8631827 0.8657540 0.8713522 0.9482712 0.9533837 0.9891010 1.0046725 1.0482316 1.0528512 1.0716351 1.0773905 1.1515957 1.1592646 1.2353587 1.2379476 1.2896925 1.3189529 1.3457413 1.3759869 1.4445642 1.4808205 1.5130592 1.5171304 1.6102173 1.6135923 1.6516814 1.6647444 1.7422430 1.7428834 1.8323591 1.8384238 1.8727937 1.9049626 1.9226928 1.9279704 1.9608668 1.9892041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8308.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7669.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4288.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 2495.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.31250 0.43750 0.14286 150 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2550910 -3.2546277 -3.2508746 -3.2504178 -3.2382311 -3.2381316 -1.9826181 -1.9825833 -1.9821573 -1.9821439 -1.9821144 -1.9821025 -1.9819464 -1.9819213 -1.9808562 -1.9808471 -1.7373882 -1.7355246 -0.8350183 -0.8292450 -0.5716264 -0.5619192 -0.5515461 -0.5440776 -0.4258775 -0.4148665 -0.1773561 -0.1662944 0.2506355 0.2597795 0.2891432 0.2923237 0.3392518 0.3479946 0.3772518 0.3887458 0.3958144 0.4120123 0.4352303 0.4406981 0.5072417 0.5150188 0.5345289 0.5410392 0.5769726 0.5902835 0.6183876 0.6198647 0.6792042 0.6856810 0.8088025 0.8125802 0.8202350 0.8209009 0.8305178 0.8325408 0.8391314 0.8409630 0.8425859 0.8452701 0.8564646 0.8594086 0.8620383 0.8637570 0.8664876 0.8754259 0.9476337 0.9546878 0.9859519 0.9963523 1.0495916 1.0557391 1.0687331 1.0789882 1.1471928 1.1534087 1.2263020 1.2415251 1.2789204 1.3144988 1.3603361 1.3838390 1.4507516 1.4883918 1.5023545 1.5339646 1.6087695 1.6315426 1.6495446 1.6688306 1.7416073 1.7451009 1.8225034 1.8350864 1.8566328 1.8895414 1.9243759 1.9328736 1.9654156 1.9894599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8283.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8283.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4417.831 Mflops Seclr4(Backtransform (CPU)) : 0.010 2490.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.31250 0.43750 0.28571 151 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2550909 -3.2546276 -3.2508748 -3.2504178 -3.2382314 -3.2381316 -1.9826134 -1.9825852 -1.9821572 -1.9821487 -1.9821123 -1.9821007 -1.9819359 -1.9819324 -1.9808603 -1.9808545 -1.7373880 -1.7355249 -0.8350191 -0.8292427 -0.5717461 -0.5619316 -0.5514846 -0.5440379 -0.4258416 -0.4148556 -0.1769867 -0.1663440 0.2396415 0.2531125 0.2966659 0.3078004 0.3385805 0.3434229 0.3773650 0.3940956 0.3979500 0.4109266 0.4293265 0.4409475 0.5071059 0.5142655 0.5349674 0.5425134 0.5765796 0.5897341 0.6155150 0.6194991 0.6786252 0.6847901 0.8093680 0.8137903 0.8204270 0.8243616 0.8297928 0.8316670 0.8406698 0.8417273 0.8438734 0.8477475 0.8556054 0.8600411 0.8623029 0.8635347 0.8722669 0.8878087 0.9453512 0.9560488 0.9731444 0.9823279 1.0491933 1.0551728 1.0724751 1.0844277 1.1326324 1.1433072 1.2078417 1.2492647 1.2744328 1.3033033 1.3656307 1.3962342 1.4688758 1.4957506 1.5147200 1.5640112 1.6162788 1.6408044 1.6547871 1.6863723 1.7395100 1.7526344 1.8017261 1.8073548 1.8429003 1.8857023 1.9016320 1.9179682 1.9709006 1.9880221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8383.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7738.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4471.164 Mflops Seclr4(Backtransform (CPU)) : 0.010 2510.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.31250 0.43750 0.42857 152 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2550913 -3.2546276 -3.2508752 -3.2504181 -3.2382313 -3.2381315 -1.9826197 -1.9825933 -1.9821693 -1.9821474 -1.9821222 -1.9820996 -1.9819390 -1.9819316 -1.9808594 -1.9808494 -1.7373878 -1.7355252 -0.8350205 -0.8292410 -0.5718412 -0.5619428 -0.5514353 -0.5440063 -0.4258136 -0.4148474 -0.1766824 -0.1663913 0.2335105 0.2488708 0.3019066 0.3187083 0.3374493 0.3391468 0.3774264 0.3989430 0.4025057 0.4077611 0.4233407 0.4409854 0.5069828 0.5137633 0.5353374 0.5436546 0.5762547 0.5891971 0.6133346 0.6191913 0.6782274 0.6840262 0.8110006 0.8142409 0.8202093 0.8261260 0.8296504 0.8303602 0.8411713 0.8415819 0.8452809 0.8483967 0.8549654 0.8610217 0.8619193 0.8632139 0.8828657 0.9040309 0.9399856 0.9501295 0.9577781 0.9768984 1.0461499 1.0507493 1.0876426 1.0915088 1.1127425 1.1355024 1.1970492 1.2577118 1.2681457 1.3003873 1.3658488 1.3923595 1.4806144 1.4964323 1.5588689 1.5924843 1.6058065 1.6361307 1.6794981 1.7003239 1.7394492 1.7606471 1.7680947 1.7917518 1.8372834 1.8716325 1.8973719 1.9164705 1.9307232 1.9548601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11044.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7646.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4733.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 2490.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.31250 0.50000 0.00000 153 MATRIX SIZE 998 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2549020 -3.2549020 -3.2506063 -3.2506063 -3.2381800 -3.2381800 -1.9825929 -1.9825929 -1.9821588 -1.9821588 -1.9821224 -1.9821224 -1.9819243 -1.9819243 -1.9808416 -1.9808416 -1.7363019 -1.7363019 -0.8333067 -0.8333067 -0.5667047 -0.5667047 -0.5481387 -0.5481387 -0.4195082 -0.4195082 -0.1708904 -0.1708904 0.2591687 0.2591687 0.2834257 0.2834257 0.3460032 0.3460032 0.3898261 0.3898261 0.3973070 0.3973070 0.4403699 0.4403699 0.5109454 0.5109454 0.5359669 0.5359669 0.5829081 0.5829081 0.6174066 0.6174066 0.6827852 0.6827852 0.8099948 0.8099948 0.8194484 0.8194484 0.8328047 0.8328047 0.8386417 0.8386417 0.8435119 0.8435119 0.8587271 0.8587271 0.8633007 0.8633007 0.8686963 0.8686963 0.9465111 0.9465111 0.9975122 0.9975122 1.0511605 1.0511605 1.0791454 1.0791454 1.1510212 1.1510212 1.2376400 1.2376400 1.3065535 1.3065535 1.3649954 1.3649954 1.4669675 1.4669675 1.5408391 1.5408391 1.6193665 1.6193665 1.6411222 1.6411222 1.7066552 1.7066552 1.8325840 1.8325840 1.8974103 1.8974103 1.9401546 1.9401546 1.9751213 1.9751213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11044.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7646.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4733.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 2490.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.31250 0.50000 0.14286 154 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2549019 -3.2549019 -3.2506064 -3.2506064 -3.2381808 -3.2381808 -1.9825877 -1.9825877 -1.9821547 -1.9821547 -1.9821188 -1.9821188 -1.9819292 -1.9819292 -1.9808464 -1.9808464 -1.7363021 -1.7363021 -0.8333064 -0.8333064 -0.5667378 -0.5667378 -0.5481156 -0.5481156 -0.4194977 -0.4194977 -0.1708105 -0.1708105 0.2526443 0.2526443 0.2909162 0.2909162 0.3453550 0.3453550 0.3902773 0.3902773 0.3978479 0.3978479 0.4393010 0.4393010 0.5106834 0.5106834 0.5364283 0.5364283 0.5825888 0.5825888 0.6167407 0.6167407 0.6823771 0.6823771 0.8106155 0.8106155 0.8204218 0.8204218 0.8322587 0.8322587 0.8398157 0.8398157 0.8439186 0.8439186 0.8587889 0.8587889 0.8631163 0.8631163 0.8714856 0.8714856 0.9470442 0.9470442 0.9915055 0.9915055 1.0535808 1.0535808 1.0777622 1.0777622 1.1457008 1.1457008 1.2391840 1.2391840 1.2946315 1.2946315 1.3745732 1.3745732 1.4774491 1.4774491 1.5441144 1.5441144 1.6146171 1.6146171 1.6551732 1.6551732 1.7072038 1.7072038 1.8243590 1.8243590 1.8862681 1.8862681 1.9366733 1.9366733 1.9756998 1.9756998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8283.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8283.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4733.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 2490.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.31250 0.50000 0.28571 155 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2549019 -3.2549019 -3.2506064 -3.2506064 -3.2381810 -3.2381810 -1.9825934 -1.9825934 -1.9821599 -1.9821599 -1.9821102 -1.9821102 -1.9819306 -1.9819306 -1.9808562 -1.9808562 -1.7363022 -1.7363022 -0.8333063 -0.8333063 -0.5668100 -0.5668100 -0.5480605 -0.5480605 -0.4194728 -0.4194728 -0.1706300 -0.1706300 0.2433777 0.2433777 0.3027535 0.3027535 0.3432377 0.3432377 0.3917496 0.3917496 0.3993765 0.3993765 0.4363850 0.4363850 0.5101624 0.5101624 0.5374534 0.5374534 0.5818056 0.5818056 0.6152849 0.6152849 0.6815246 0.6815246 0.8118865 0.8118865 0.8222163 0.8222163 0.8309417 0.8309417 0.8412014 0.8412014 0.8457676 0.8457676 0.8588156 0.8588156 0.8624479 0.8624479 0.8813649 0.8813649 0.9474744 0.9474744 0.9762673 0.9762673 1.0529920 1.0529920 1.0828162 1.0828162 1.1330495 1.1330495 1.2384419 1.2384419 1.2822235 1.2822235 1.3806423 1.3806423 1.5062803 1.5062803 1.5506376 1.5506376 1.6165701 1.6165701 1.6769286 1.6769286 1.7118972 1.7118972 1.7996903 1.7996903 1.8834639 1.8834639 1.8985046 1.8985046 1.9988202 1.9988202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8283.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8283.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4733.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 2490.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.31250 0.50000 0.42857 156 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2549020 -3.2549020 -3.2506064 -3.2506064 -3.2381809 -3.2381809 -1.9825956 -1.9825956 -1.9821525 -1.9821525 -1.9821129 -1.9821129 -1.9819353 -1.9819353 -1.9808461 -1.9808461 -1.7363022 -1.7363022 -0.8333057 -0.8333057 -0.5668675 -0.5668675 -0.5480161 -0.5480161 -0.4194537 -0.4194537 -0.1704849 -0.1704849 0.2379230 0.2379230 0.3110059 0.3110059 0.3405301 0.3405301 0.3931588 0.3931588 0.4013554 0.4013554 0.4332985 0.4332985 0.5098021 0.5098021 0.5382822 0.5382822 0.5811192 0.5811192 0.6141602 0.6141602 0.6808936 0.6808936 0.8130737 0.8130737 0.8233566 0.8233566 0.8299198 0.8299198 0.8415035 0.8415035 0.8470872 0.8470872 0.8588903 0.8588903 0.8622171 0.8622171 0.8955914 0.8955914 0.9436485 0.9436485 0.9624040 0.9624040 1.0492668 1.0492668 1.0972664 1.0972664 1.1172596 1.1172596 1.2342720 1.2342720 1.2795551 1.2795551 1.3799317 1.3799317 1.5312357 1.5312357 1.5527701 1.5527701 1.6318871 1.6318871 1.6890556 1.6890556 1.7184778 1.7184778 1.7751048 1.7751048 1.8692099 1.8692099 1.8976758 1.8976758 1.9418121 1.9418121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 988 allocate HS 7.4 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 988 128 allocate hpanel 1.0 MB dimensions 988 128 allocate spanelus 1.0 MB dimensions 988 128 allocate slen 1.0 MB dimensions 988 128 allocate x2 1.0 MB dimensions 988 128 allocate legendre 12.5 MB dimensions 988 13 128 allocate al,bl (row) 0.3 MB dimensions 988 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 988 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10715.892 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8036.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4592.525 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.382 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.37500 0.00000 157 MATRIX SIZE 988 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2552726 -3.2546468 -3.2508589 -3.2502409 -3.2382470 -3.2381122 -1.9826043 -1.9825468 -1.9821631 -1.9821235 -1.9821207 -1.9821106 -1.9819487 -1.9819015 -1.9808280 -1.9808186 -1.7374995 -1.7349789 -0.8372988 -0.8295639 -0.5740740 -0.5581623 -0.5563957 -0.5435678 -0.4251013 -0.4104801 -0.1787461 -0.1635355 0.2634350 0.2662718 0.2708744 0.2849452 0.3410615 0.3597067 0.3694942 0.3838022 0.3944683 0.4223425 0.4357118 0.4406239 0.5050949 0.5183571 0.5279853 0.5382983 0.5750833 0.5966262 0.6144403 0.6167151 0.6741129 0.6839301 0.8119773 0.8139412 0.8153959 0.8211773 0.8309660 0.8318077 0.8407308 0.8424498 0.8427024 0.8451016 0.8561262 0.8577397 0.8607218 0.8657504 0.8660844 0.8709016 0.9514710 0.9616495 0.9890307 1.0055643 1.0503602 1.0512504 1.0666237 1.0841278 1.1569304 1.1658177 1.2194327 1.2228811 1.2936576 1.3431639 1.3934417 1.4104453 1.4277819 1.4381230 1.5008143 1.5009810 1.5931589 1.6172696 1.6496743 1.7096703 1.7662525 1.8005456 1.8342366 1.8439540 1.8449570 1.8957549 1.9055281 1.9208230 1.9213877 1.9426669 1.9963021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8258.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7623.284 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4262.482 Mflops Seclr4(Backtransform (CPU)) : 0.010 2534.723 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.14286 158 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2552730 -3.2546469 -3.2508587 -3.2502414 -3.2382482 -3.2381139 -1.9826014 -1.9825469 -1.9821655 -1.9821470 -1.9821253 -1.9821126 -1.9819406 -1.9819249 -1.9808477 -1.9808434 -1.7374997 -1.7349794 -0.8372992 -0.8295627 -0.5741363 -0.5581182 -0.5564164 -0.5435608 -0.4250733 -0.4104686 -0.1785674 -0.1635959 0.2504064 0.2666258 0.2799397 0.2895041 0.3411022 0.3555964 0.3696040 0.3885726 0.3952584 0.4213667 0.4337687 0.4418209 0.5050311 0.5177442 0.5278646 0.5390338 0.5751002 0.5966191 0.6127995 0.6168612 0.6740681 0.6836322 0.8093445 0.8144810 0.8203585 0.8205399 0.8302314 0.8315823 0.8412581 0.8421007 0.8427384 0.8473617 0.8541744 0.8587554 0.8609325 0.8652008 0.8655458 0.8758554 0.9510596 0.9626750 0.9834720 0.9961991 1.0462526 1.0521917 1.0691395 1.0881383 1.1566152 1.1620392 1.2088105 1.2272864 1.2825239 1.3626129 1.3909206 1.4074181 1.4253692 1.4429001 1.4911495 1.5251517 1.5988650 1.6334894 1.6460459 1.7131440 1.7658186 1.7897877 1.8262220 1.8346908 1.8450975 1.8875062 1.8952248 1.9176881 1.9522537 1.9602094 1.9936889 1.9998987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 988 allocate HS 7.4 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 988 128 allocate hpanel 1.0 MB dimensions 988 128 allocate spanelus 1.0 MB dimensions 988 128 allocate slen 1.0 MB dimensions 988 128 allocate x2 1.0 MB dimensions 988 128 allocate legendre 12.5 MB dimensions 988 13 128 allocate al,bl (row) 0.3 MB dimensions 988 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 988 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10715.892 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8036.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4592.525 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.382 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.37500 0.28571 159 MATRIX SIZE 988 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2552727 -3.2546459 -3.2508582 -3.2502413 -3.2382482 -3.2381133 -1.9825947 -1.9825296 -1.9821491 -1.9821327 -1.9821216 -1.9820941 -1.9819301 -1.9819286 -1.9808524 -1.9808361 -1.7374992 -1.7349796 -0.8372984 -0.8295571 -0.5742712 -0.5580148 -0.5564597 -0.5435393 -0.4250089 -0.4104405 -0.1781543 -0.1637396 0.2382893 0.2674519 0.2781600 0.3052365 0.3412868 0.3488162 0.3698616 0.3973068 0.3975251 0.4184147 0.4279852 0.4452307 0.5048925 0.5165023 0.5276178 0.5405674 0.5751421 0.5966234 0.6092348 0.6171975 0.6739686 0.6828932 0.8093521 0.8159080 0.8189685 0.8261230 0.8301688 0.8318222 0.8422318 0.8424975 0.8438145 0.8515799 0.8524115 0.8611951 0.8649798 0.8650284 0.8663532 0.8894592 0.9501589 0.9577299 0.9679698 0.9840765 1.0394617 1.0484820 1.0780731 1.0949236 1.1529789 1.1561080 1.1874719 1.2387385 1.2768860 1.3759323 1.3811281 1.3931174 1.4207874 1.4783419 1.4896128 1.5689197 1.6128069 1.6342857 1.6635981 1.7222287 1.7659112 1.7696257 1.8060071 1.8209157 1.8322452 1.8833913 1.9087340 1.9188100 1.9541559 1.9653132 1.9798846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8233.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8233.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4542.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 2529.641 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.42857 160 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2552728 -3.2546462 -3.2508596 -3.2502418 -3.2382479 -3.2381136 -1.9825989 -1.9825404 -1.9821868 -1.9821344 -1.9821256 -1.9821094 -1.9819304 -1.9819295 -1.9808576 -1.9808260 -1.7374990 -1.7349799 -0.8373006 -0.8295543 -0.5743797 -0.5579357 -0.5564952 -0.5435229 -0.4249581 -0.4104196 -0.1778130 -0.1638651 0.2318111 0.2681467 0.2759068 0.3159791 0.3418936 0.3439986 0.3700752 0.3997290 0.4061930 0.4134082 0.4217860 0.4482301 0.5047412 0.5156002 0.5274088 0.5416833 0.5751646 0.5966309 0.6064631 0.6174582 0.6738850 0.6822315 0.8109848 0.8171258 0.8171959 0.8289717 0.8298099 0.8307506 0.8422608 0.8425821 0.8441133 0.8502826 0.8522755 0.8623571 0.8641284 0.8647037 0.8775937 0.9073520 0.9391544 0.9493523 0.9514240 0.9841660 1.0351768 1.0401866 1.0929851 1.0989997 1.1373991 1.1555472 1.1770298 1.2501489 1.2761323 1.3680816 1.3794728 1.3831619 1.4187912 1.4729105 1.5515432 1.5973867 1.6108447 1.6254075 1.6840074 1.7344501 1.7554524 1.7667403 1.7804601 1.8204039 1.8280557 1.8628858 1.9024155 1.9370228 1.9468933 1.9658865 1.9711753 1.9751685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 991 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 991 128 allocate hpanel 1.0 MB dimensions 991 128 allocate spanelus 1.0 MB dimensions 991 128 allocate slen 1.0 MB dimensions 991 128 allocate x2 1.0 MB dimensions 991 128 allocate legendre 12.6 MB dimensions 991 13 128 allocate al,bl (row) 0.3 MB dimensions 991 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 991 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8110.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7486.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4325.521 Mflops Seclr4(Backtransform (CPU)) : 0.010 2479.755 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.43750 0.00000 161 MATRIX SIZE 991 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2552591 -3.2549401 -3.2505759 -3.2502608 -3.2382128 -3.2381442 -1.9825673 -1.9825445 -1.9821756 -1.9821486 -1.9821300 -1.9821278 -1.9819462 -1.9819040 -1.9808210 -1.9808189 -1.7364434 -1.7351561 -0.8384749 -0.8346301 -0.5706143 -0.5615071 -0.5550663 -0.5475315 -0.4183751 -0.4110759 -0.1726129 -0.1647690 0.2582194 0.2594675 0.2745106 0.2817426 0.3510784 0.3615229 0.3828462 0.3846029 0.3935085 0.4148472 0.4396011 0.4416534 0.5072965 0.5146645 0.5252044 0.5313130 0.5764850 0.5930598 0.6048219 0.6103156 0.6749133 0.6798173 0.8114160 0.8127588 0.8176361 0.8206221 0.8318334 0.8327660 0.8410744 0.8429662 0.8431779 0.8444439 0.8577107 0.8594815 0.8635557 0.8649173 0.8658440 0.8728325 0.9427324 0.9527196 0.9961162 1.0079055 1.0468071 1.0517751 1.0800306 1.0985276 1.1454814 1.1571160 1.2106355 1.2206678 1.3187163 1.3605728 1.4024304 1.4263070 1.4575734 1.4780547 1.5038005 1.5201458 1.5759016 1.6098099 1.6246610 1.6925951 1.7447382 1.7585187 1.8283577 1.8313011 1.8651685 1.9004481 1.9191828 1.9230395 1.9303087 1.9503424 1.9896441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10912.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7554.675 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4515.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 2494.791 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.43750 0.14286 162 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2552591 -3.2549400 -3.2505756 -3.2502610 -3.2382136 -3.2381454 -1.9825674 -1.9825464 -1.9821750 -1.9821514 -1.9821300 -1.9821239 -1.9819322 -1.9819135 -1.9808437 -1.9808378 -1.7364437 -1.7351565 -0.8384751 -0.8346288 -0.5706612 -0.5615156 -0.5550574 -0.5475239 -0.4183455 -0.4110542 -0.1724791 -0.1647612 0.2493732 0.2584452 0.2799343 0.2861710 0.3509736 0.3591040 0.3824590 0.3882550 0.3943310 0.4142834 0.4385912 0.4431034 0.5070313 0.5138561 0.5251673 0.5318687 0.5764084 0.5926444 0.6040634 0.6103203 0.6748297 0.6795355 0.8107606 0.8137040 0.8199809 0.8204699 0.8311287 0.8326725 0.8419027 0.8428497 0.8433506 0.8464865 0.8568209 0.8599172 0.8640951 0.8646564 0.8671369 0.8762665 0.9425704 0.9540875 0.9867707 0.9975124 1.0432095 1.0521810 1.0828003 1.1023249 1.1445217 1.1565377 1.2123210 1.2264367 1.3031962 1.3567288 1.4040809 1.4327327 1.4550285 1.4813762 1.5082944 1.5312145 1.5780585 1.6154505 1.6382119 1.6961425 1.7453314 1.7606136 1.8175332 1.8204855 1.8535182 1.8931667 1.9118995 1.9321930 1.9476646 1.9566436 1.9966346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10912.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8184.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4515.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 2494.791 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.43750 0.28571 163 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2552591 -3.2549397 -3.2505756 -3.2502612 -3.2382140 -3.2381455 -1.9825640 -1.9825373 -1.9821724 -1.9821505 -1.9821308 -1.9821171 -1.9819337 -1.9819307 -1.9808453 -1.9808416 -1.7364435 -1.7351567 -0.8384735 -0.8346250 -0.5707639 -0.5615336 -0.5550348 -0.5475036 -0.4182783 -0.4110044 -0.1721722 -0.1647485 0.2390304 0.2552415 0.2818657 0.2978931 0.3506825 0.3547079 0.3824902 0.3951661 0.3966021 0.4122503 0.4357804 0.4466091 0.5064695 0.5120834 0.5251229 0.5329832 0.5762373 0.5915205 0.6025927 0.6103125 0.6746599 0.6789137 0.8114689 0.8150220 0.8201922 0.8239751 0.8308110 0.8318490 0.8426631 0.8430148 0.8447624 0.8496001 0.8557677 0.8610180 0.8641301 0.8643886 0.8752141 0.8876287 0.9420505 0.9567856 0.9648139 0.9746295 1.0352475 1.0454957 1.0946816 1.1113926 1.1439839 1.1541676 1.2100001 1.2415870 1.2853378 1.3384767 1.4034402 1.4278548 1.4513020 1.5100489 1.5195160 1.5499492 1.5931618 1.6263905 1.6641238 1.7074149 1.7486125 1.7652283 1.7978607 1.7989984 1.8300801 1.8857467 1.9122764 1.9213610 1.9591450 1.9722857 1.9828194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8085.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8085.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4312.440 Mflops Seclr4(Backtransform (CPU)) : 0.010 2499.255 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.43750 0.42857 164 MATRIX SIZE 990 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2552592 -3.2549393 -3.2505755 -3.2502610 -3.2382135 -3.2381445 -1.9825581 -1.9825397 -1.9821551 -1.9821447 -1.9821237 -1.9821094 -1.9819354 -1.9819278 -1.9808302 -1.9808240 -1.7364432 -1.7351568 -0.8384718 -0.8346214 -0.5708445 -0.5615482 -0.5550158 -0.5474863 -0.4182244 -0.4109650 -0.1719200 -0.1647433 0.2332068 0.2528488 0.2827435 0.3054666 0.3505248 0.3515651 0.3826359 0.3987953 0.4024923 0.4083353 0.4328359 0.4496108 0.5060471 0.5106618 0.5251001 0.5337747 0.5760990 0.5904190 0.6016479 0.6103067 0.6745329 0.6784195 0.8126653 0.8160760 0.8200733 0.8267099 0.8305701 0.8310781 0.8430311 0.8433281 0.8459969 0.8508052 0.8553847 0.8617474 0.8640795 0.8641442 0.8892849 0.9058005 0.9382086 0.9442339 0.9470054 0.9629087 1.0296632 1.0368792 1.1107642 1.1185234 1.1409223 1.1512470 1.2030834 1.2601156 1.2767047 1.3199031 1.4026008 1.4134439 1.4560668 1.5179011 1.5312456 1.5878183 1.6089589 1.6263709 1.6851192 1.7230811 1.7526432 1.7592826 1.7847163 1.7945217 1.8110640 1.8677435 1.8969592 1.9291714 1.9571072 1.9586679 1.9691525 1.9860734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11044.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7646.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4733.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 2490.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.00000 165 MATRIX SIZE 998 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2551469 -3.2551469 -3.2503746 -3.2503746 -3.2381783 -3.2381783 -1.9825573 -1.9825573 -1.9821762 -1.9821762 -1.9821409 -1.9821409 -1.9819226 -1.9819226 -1.9808338 -1.9808338 -1.7356452 -1.7356452 -0.8376507 -0.8376507 -0.5661564 -0.5661564 -0.5515835 -0.5515835 -0.4137342 -0.4137342 -0.1678158 -0.1678158 0.2565966 0.2565966 0.2783547 0.2783547 0.3582697 0.3582697 0.3865211 0.3865211 0.4024100 0.4024100 0.4417604 0.4417604 0.5104466 0.5104466 0.5267952 0.5267952 0.5827081 0.5827081 0.6062173 0.6062173 0.6769367 0.6769367 0.8115093 0.8115093 0.8193214 0.8193214 0.8323868 0.8323868 0.8418243 0.8418243 0.8438071 0.8438071 0.8590906 0.8590906 0.8641419 0.8641419 0.8709411 0.8709411 0.9420889 0.9420889 1.0056051 1.0056051 1.0483714 1.0483714 1.0941084 1.0941084 1.1469805 1.1469805 1.2143282 1.2143282 1.3436165 1.3436165 1.4193278 1.4193278 1.4829602 1.4829602 1.5191661 1.5191661 1.5911789 1.5911789 1.6512320 1.6512320 1.7244495 1.7244495 1.8231764 1.8231764 1.9119775 1.9119775 1.9181350 1.9181350 1.9355132 1.9355132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4938.272 Mflops Seclr4(Backtransform (CPU)) : 0.010 2500.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.14286 166 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2551469 -3.2551469 -3.2503746 -3.2503746 -3.2381791 -3.2381791 -1.9825597 -1.9825597 -1.9821771 -1.9821771 -1.9821409 -1.9821409 -1.9819286 -1.9819286 -1.9808437 -1.9808437 -1.7356455 -1.7356455 -0.8376501 -0.8376501 -0.5661863 -0.5661863 -0.5515747 -0.5515747 -0.4137070 -0.4137070 -0.1677399 -0.1677399 0.2519396 0.2519396 0.2828209 0.2828209 0.3574869 0.3574869 0.3877402 0.3877402 0.4025552 0.4025552 0.4421794 0.4421794 0.5098700 0.5098700 0.5270204 0.5270204 0.5823633 0.5823633 0.6059803 0.6059803 0.6767604 0.6767604 0.8120362 0.8120362 0.8199316 0.8199316 0.8321169 0.8321169 0.8423032 0.8423032 0.8445330 0.8445330 0.8588534 0.8588534 0.8640462 0.8640462 0.8736785 0.8736785 0.9426500 0.9426500 0.9945354 0.9945354 1.0473986 1.0473986 1.0967559 1.0967559 1.1471913 1.1471913 1.2204213 1.2204213 1.3290171 1.3290171 1.4234646 1.4234646 1.4911645 1.4911645 1.5194244 1.5194244 1.5990950 1.5990950 1.6578367 1.6578367 1.7267615 1.7267615 1.8137169 1.8137169 1.8926911 1.8926911 1.9198301 1.9198301 1.9532859 1.9532859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8283.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7646.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4733.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 2539.810 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.50000 0.28571 167 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2551469 -3.2551469 -3.2503740 -3.2503740 -3.2381795 -3.2381795 -1.9825543 -1.9825543 -1.9821645 -1.9821645 -1.9821356 -1.9821356 -1.9819379 -1.9819379 -1.9808488 -1.9808488 -1.7356455 -1.7356455 -0.8376468 -0.8376468 -0.5662507 -0.5662507 -0.5515517 -0.5515517 -0.4136448 -0.4136448 -0.1675690 -0.1675690 0.2446793 0.2446793 0.2896589 0.2896589 0.3556494 0.3556494 0.3909093 0.3909093 0.4026418 0.4026418 0.4430742 0.4430742 0.5085957 0.5085957 0.5274901 0.5274901 0.5815570 0.5815570 0.6054751 0.6054751 0.6763879 0.6763879 0.8131218 0.8131218 0.8218492 0.8218492 0.8313268 0.8313268 0.8428679 0.8428679 0.8468987 0.8468987 0.8591495 0.8591495 0.8638546 0.8638546 0.8834992 0.8834992 0.9437506 0.9437506 0.9703975 0.9703975 1.0392328 1.0392328 1.1093362 1.1093362 1.1453816 1.1453816 1.2336854 1.2336854 1.3033144 1.3033144 1.4225097 1.4225097 1.4942780 1.4942780 1.5432784 1.5432784 1.6122456 1.6122456 1.6749292 1.6749292 1.7342288 1.7342288 1.7942529 1.7942529 1.8725292 1.8725292 1.9082259 1.9082259 1.9759885 1.9759885 1.9984670 1.9984670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 988 allocate HS 7.4 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 988 128 allocate hpanel 1.0 MB dimensions 988 128 allocate spanelus 1.0 MB dimensions 988 128 allocate slen 1.0 MB dimensions 988 128 allocate x2 1.0 MB dimensions 988 128 allocate legendre 12.5 MB dimensions 988 13 128 allocate al,bl (row) 0.3 MB dimensions 988 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 988 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8036.919 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8036.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4762.619 Mflops Seclr4(Backtransform (CPU)) : 0.010 2489.167 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.42857 168 MATRIX SIZE 988 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2551465 -3.2551465 -3.2503733 -3.2503733 -3.2381784 -3.2381784 -1.9825500 -1.9825500 -1.9821452 -1.9821452 -1.9821181 -1.9821181 -1.9819323 -1.9819323 -1.9808249 -1.9808249 -1.7356453 -1.7356453 -0.8376440 -0.8376440 -0.5663011 -0.5663011 -0.5515323 -0.5515323 -0.4135943 -0.4135943 -0.1674311 -0.1674311 0.2402063 0.2402063 0.2938070 0.2938070 0.3541102 0.3541102 0.3940188 0.3940188 0.4022957 0.4022957 0.4437309 0.4437309 0.5075886 0.5075886 0.5278390 0.5278390 0.5808831 0.5808831 0.6050950 0.6050950 0.6761079 0.6761079 0.8143388 0.8143388 0.8235152 0.8235152 0.8308763 0.8308763 0.8432415 0.8432415 0.8486497 0.8486497 0.8592747 0.8592747 0.8640117 0.8640117 0.9002000 0.9002000 0.9403583 0.9403583 0.9490116 0.9490116 1.0318155 1.0318155 1.1254400 1.1254400 1.1391069 1.1391069 1.2458300 1.2458300 1.2835090 1.2835090 1.4185109 1.4185109 1.4924217 1.4924217 1.5683748 1.5683748 1.6251672 1.6251672 1.6903277 1.6903277 1.7402091 1.7402091 1.7827782 1.7827782 1.8503610 1.8503610 1.9047374 1.9047374 1.9603927 1.9603927 1.9860477 1.9860477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 984 allocate HS 7.4 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 984 128 allocate hpanel 1.0 MB dimensions 984 128 allocate spanelus 1.0 MB dimensions 984 128 allocate slen 1.0 MB dimensions 984 128 allocate x2 1.0 MB dimensions 984 128 allocate legendre 12.5 MB dimensions 984 13 128 allocate al,bl (row) 0.3 MB dimensions 984 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 984 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7939.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 8661.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4380.524 Mflops Seclr4(Backtransform (CPU)) : 0.010 2420.640 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.43750 0.43750 0.00000 169 MATRIX SIZE 984 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2553290 -3.2551668 -3.2503589 -3.2501979 -3.2381948 -3.2381592 -1.9825500 -1.9825375 -1.9821779 -1.9821449 -1.9821442 -1.9821342 -1.9819090 -1.9819001 -1.9808203 -1.9808150 -1.7356883 -1.7350309 -0.8404875 -0.8385717 -0.5677182 -0.5595383 -0.5588826 -0.5515201 -0.4132426 -0.4096139 -0.1685257 -0.1644933 0.2544363 0.2558655 0.2744907 0.2792366 0.3617743 0.3695395 0.3834543 0.3838286 0.3970624 0.4123779 0.4411413 0.4423275 0.5087388 0.5145967 0.5189872 0.5242547 0.5759245 0.5879545 0.5984578 0.6041079 0.6735887 0.6760593 0.8116947 0.8131406 0.8188476 0.8208556 0.8322208 0.8331060 0.8428861 0.8436256 0.8445000 0.8452032 0.8592832 0.8606715 0.8628503 0.8644872 0.8713644 0.8760016 0.9349437 0.9419842 1.0092539 1.0125567 1.0401407 1.0495344 1.0926678 1.1237130 1.1255484 1.1650326 1.1876371 1.2051418 1.3516402 1.3956621 1.4339376 1.4656667 1.4671178 1.4770581 1.5089756 1.5368383 1.5411289 1.5876010 1.6341780 1.7023553 1.7244958 1.7283643 1.8139823 1.8213595 1.8809256 1.9000698 1.9151588 1.9235867 1.9256060 1.9513694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8208.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7577.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4378.111 Mflops Seclr4(Backtransform (CPU)) : 0.010 2499.813 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.43750 0.43750 0.14286 170 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2553294 -3.2551665 -3.2503591 -3.2501984 -3.2381957 -3.2381612 -1.9825497 -1.9825384 -1.9821803 -1.9821686 -1.9821481 -1.9821369 -1.9819277 -1.9819208 -1.9808445 -1.9808392 -1.7356886 -1.7350313 -0.8404867 -0.8385701 -0.5677550 -0.5595617 -0.5588760 -0.5515196 -0.4132069 -0.4095827 -0.1684203 -0.1644529 0.2494761 0.2556599 0.2759653 0.2810932 0.3617764 0.3675407 0.3844138 0.3865737 0.3972266 0.4115326 0.4419157 0.4446918 0.5082115 0.5135146 0.5189464 0.5245199 0.5759023 0.5872975 0.5984516 0.6041117 0.6735671 0.6759259 0.8118413 0.8136176 0.8199235 0.8206877 0.8315086 0.8327064 0.8431673 0.8435572 0.8441070 0.8467370 0.8585087 0.8607766 0.8627148 0.8641815 0.8734167 0.8789117 0.9348541 0.9428285 0.9945409 1.0017557 1.0345957 1.0460723 1.0995277 1.1289035 1.1306085 1.1649600 1.1962163 1.2115704 1.3332318 1.3947148 1.4066907 1.4606652 1.4798938 1.4964868 1.5102357 1.5406081 1.5518487 1.5998851 1.6427263 1.7067833 1.7250331 1.7300815 1.8024894 1.8070227 1.8748666 1.8800656 1.9331732 1.9354389 1.9449346 1.9488106 1.9954772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8408.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7761.746 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4339.901 Mflops Seclr4(Backtransform (CPU)) : 0.010 2540.173 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.43750 0.43750 0.28571 171 MATRIX SIZE 1003 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2553295 -3.2551670 -3.2503589 -3.2501992 -3.2381966 -3.2381611 -1.9825552 -1.9825438 -1.9821816 -1.9821735 -1.9821497 -1.9821389 -1.9819343 -1.9819321 -1.9808507 -1.9808490 -1.7356887 -1.7350315 -0.8404839 -0.8385664 -0.5678344 -0.5596119 -0.5588572 -0.5515143 -0.4131272 -0.4095114 -0.1681790 -0.1643647 0.2419227 0.2552001 0.2736417 0.2873285 0.3618010 0.3644853 0.3860324 0.3927763 0.3973808 0.4090076 0.4434143 0.4504721 0.5070101 0.5109575 0.5188754 0.5249794 0.5758519 0.5858309 0.5984521 0.6041418 0.6735347 0.6756305 0.8126396 0.8148625 0.8202722 0.8228161 0.8310704 0.8318246 0.8435754 0.8439319 0.8461136 0.8494614 0.8570705 0.8613126 0.8624559 0.8639441 0.8824968 0.8891496 0.9346377 0.9447801 0.9671617 0.9735544 1.0243450 1.0348358 1.1157831 1.1374312 1.1419879 1.1647555 1.2117659 1.2314567 1.3026845 1.3630377 1.3884480 1.4480939 1.4922705 1.5034775 1.5471566 1.5495849 1.5755958 1.6225363 1.6630057 1.7199109 1.7252164 1.7381968 1.7788518 1.7852241 1.8488580 1.8823389 1.9245955 1.9407475 1.9557811 1.9638954 1.9819497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 103 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4444.444 Mflops Seclr4(Backtransform (CPU)) : 0.010 2575.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.43750 0.43750 0.42857 172 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2553298 -3.2551665 -3.2503584 -3.2501992 -3.2381960 -3.2381601 -1.9825575 -1.9825519 -1.9821699 -1.9821626 -1.9821341 -1.9821258 -1.9819411 -1.9819332 -1.9808453 -1.9808238 -1.7356884 -1.7350315 -0.8404809 -0.8385630 -0.5678960 -0.5596522 -0.5588404 -0.5515082 -0.4130632 -0.4094547 -0.1679824 -0.1642963 0.2373181 0.2548324 0.2714855 0.2911787 0.3619130 0.3625947 0.3876951 0.3972304 0.3992352 0.4048620 0.4446066 0.4554191 0.5060476 0.5086283 0.5188241 0.5252568 0.5758160 0.5846681 0.5984611 0.6041685 0.6735122 0.6754037 0.8135649 0.8161333 0.8202857 0.8247949 0.8311010 0.8316132 0.8440322 0.8445178 0.8471791 0.8514652 0.8564990 0.8617417 0.8627064 0.8634738 0.8988168 0.9074151 0.9344923 0.9377729 0.9435861 0.9481770 1.0174525 1.0253974 1.1305690 1.1420928 1.1494018 1.1646401 1.2227784 1.2601354 1.2805950 1.3220694 1.3838928 1.4387714 1.4980156 1.5031130 1.5510452 1.5909116 1.5993930 1.6298468 1.6810363 1.7224587 1.7399620 1.7508066 1.7600805 1.7748374 1.8334048 1.8747742 1.8982190 1.9197143 1.9662056 1.9703247 1.9753539 1.9880789 1.9935424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 986 allocate HS 7.4 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 986 128 allocate hpanel 1.0 MB dimensions 986 128 allocate spanelus 1.0 MB dimensions 986 128 allocate slen 1.0 MB dimensions 986 128 allocate x2 1.0 MB dimensions 986 128 allocate legendre 12.5 MB dimensions 986 13 128 allocate al,bl (row) 0.3 MB dimensions 986 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 986 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10650.947 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7988.210 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4733.754 Mflops Seclr4(Backtransform (CPU)) : 0.010 2479.100 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.43750 0.50000 0.00000 173 MATRIX SIZE 986 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2552980 -3.2552980 -3.2502312 -3.2502312 -3.2381767 -3.2381767 -1.9825493 -1.9825493 -1.9821656 -1.9821656 -1.9821426 -1.9821426 -1.9819040 -1.9819040 -1.9808301 -1.9808301 -1.7352048 -1.7352048 -0.8405782 -0.8405782 -0.5636803 -0.5636803 -0.5556016 -0.5556016 -0.4103526 -0.4103526 -0.1657359 -0.1657359 0.2535000 0.2535000 0.2768369 0.2768369 0.3689764 0.3689764 0.3836035 0.3836035 0.4048465 0.4048465 0.4423431 0.4423431 0.5115482 0.5115482 0.5196500 0.5196500 0.5792543 0.5792543 0.6004748 0.6004748 0.6741197 0.6741197 0.8120300 0.8120300 0.8204333 0.8204333 0.8324623 0.8324623 0.8439675 0.8439675 0.8447249 0.8447249 0.8606097 0.8606097 0.8632152 0.8632152 0.8762103 0.8762103 0.9333645 0.9333645 1.0157024 1.0157024 1.0419701 1.0419701 1.1073047 1.1073047 1.1504904 1.1504904 1.1899622 1.1899622 1.3838855 1.3838855 1.4577077 1.4577077 1.4810833 1.4810833 1.5136152 1.5136152 1.5784985 1.5784985 1.6596164 1.6596164 1.7105605 1.7105605 1.8100419 1.8100419 1.8955460 1.8955460 1.9249285 1.9249285 1.9509528 1.9509528 1.9965150 1.9965150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10978.310 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8233.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4704.990 Mflops Seclr4(Backtransform (CPU)) : 0.010 2529.641 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.43750 0.50000 0.14286 174 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2552982 -3.2552982 -3.2502316 -3.2502316 -3.2381781 -3.2381781 -1.9825498 -1.9825498 -1.9821754 -1.9821754 -1.9821426 -1.9821426 -1.9819196 -1.9819196 -1.9808470 -1.9808470 -1.7352052 -1.7352052 -0.8405769 -0.8405769 -0.5637049 -0.5637049 -0.5556049 -0.5556049 -0.4103170 -0.4103170 -0.1656618 -0.1656618 0.2517716 0.2517716 0.2772906 0.2772906 0.3685109 0.3685109 0.3851353 0.3851353 0.4043006 0.4043006 0.4444551 0.4444551 0.5107529 0.5107529 0.5195928 0.5195928 0.5790507 0.5790507 0.6004492 0.6004492 0.6740771 0.6740771 0.8124941 0.8124941 0.8205532 0.8205532 0.8321064 0.8321064 0.8436865 0.8436865 0.8457601 0.8457601 0.8602271 0.8602271 0.8630802 0.8630802 0.8788200 0.8788200 0.9336117 0.9336117 1.0013860 1.0013860 1.0368518 1.0368518 1.1153678 1.1153678 1.1543240 1.1543240 1.1976266 1.1976266 1.3670104 1.3670104 1.4405152 1.4405152 1.4999777 1.4999777 1.5242203 1.5242203 1.5875230 1.5875230 1.6627147 1.6627147 1.7137398 1.7137398 1.7968367 1.7968367 1.8880554 1.8880554 1.9353111 1.9353111 1.9572429 1.9572429 1.9939877 1.9939877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8383.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8383.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4790.533 Mflops Seclr4(Backtransform (CPU)) : 0.020 1280.105 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.43750 0.50000 0.28571 175 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2552983 -3.2552983 -3.2502317 -3.2502317 -3.2381785 -3.2381785 -1.9825481 -1.9825481 -1.9821820 -1.9821820 -1.9821424 -1.9821424 -1.9819357 -1.9819357 -1.9808504 -1.9808504 -1.7352052 -1.7352052 -0.8405735 -0.8405735 -0.5637581 -0.5637581 -0.5556091 -0.5556091 -0.4102359 -0.4102359 -0.1654941 -0.1654941 0.2482687 0.2482687 0.2779626 0.2779626 0.3676535 0.3676535 0.3889537 0.3889537 0.4024969 0.4024969 0.4494279 0.4494279 0.5087427 0.5087427 0.5194930 0.5194930 0.5785922 0.5785922 0.6004055 0.6004055 0.6739961 0.6739961 0.8137861 0.8137861 0.8214743 0.8214743 0.8315846 0.8315846 0.8440343 0.8440343 0.8479849 0.8479849 0.8596977 0.8596977 0.8629874 0.8629874 0.8885476 0.8885476 0.9342278 0.9342278 0.9716985 0.9716985 1.0252119 1.0252119 1.1319407 1.1319407 1.1582763 1.1582763 1.2201402 1.2201402 1.3316525 1.3316525 1.4195870 1.4195870 1.5128274 1.5128274 1.5578157 1.5578157 1.6032686 1.6032686 1.6715615 1.6715615 1.7251978 1.7251978 1.7730930 1.7730930 1.8763456 1.8763456 1.9313004 1.9313004 1.9687880 1.9687880 1.9937117 1.9937117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8283.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7646.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4733.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 2539.810 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.43750 0.50000 0.42857 176 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2552980 -3.2552980 -3.2502317 -3.2502317 -3.2381774 -3.2381774 -1.9825431 -1.9825431 -1.9821617 -1.9821617 -1.9821444 -1.9821444 -1.9819392 -1.9819392 -1.9808298 -1.9808298 -1.7352050 -1.7352050 -0.8405700 -0.8405700 -0.5637993 -0.5637993 -0.5556108 -0.5556108 -0.4101703 -0.4101703 -0.1653593 -0.1653593 0.2457323 0.2457323 0.2782619 0.2782619 0.3670941 0.3670941 0.3933240 0.3933240 0.3996062 0.3996062 0.4536934 0.4536934 0.5068458 0.5068458 0.5194272 0.5194272 0.5782264 0.5782264 0.6003770 0.6003770 0.6739382 0.6739382 0.8150464 0.8150464 0.8222372 0.8222372 0.8315663 0.8315663 0.8446225 0.8446225 0.8495229 0.8495229 0.8597573 0.8597573 0.8629114 0.8629114 0.9062690 0.9062690 0.9342421 0.9342421 0.9416210 0.9416210 1.0169910 1.0169910 1.1443055 1.1443055 1.1590531 1.1590531 1.2524460 1.2524460 1.2920167 1.2920167 1.4077528 1.4077528 1.5169964 1.5169964 1.5877551 1.5877551 1.6110924 1.6110924 1.6798785 1.6798785 1.7426762 1.7426762 1.7582627 1.7582627 1.8657533 1.8657533 1.9041809 1.9041809 1.9763777 1.9763777 1.9838512 1.9838512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 982 allocate HS 7.4 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 982 128 allocate hpanel 1.0 MB dimensions 982 128 allocate spanelus 1.0 MB dimensions 982 128 allocate slen 1.0 MB dimensions 982 128 allocate x2 1.0 MB dimensions 982 128 allocate legendre 12.5 MB dimensions 982 13 128 allocate al,bl (row) 0.3 MB dimensions 982 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 982 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7891.385 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7891.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 4856.237 Mflops Seclr4(Backtransform (CPU)) : 0.010 2459.026 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.00000 177 MATRIX SIZE 982 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.2553493 -3.2553493 -3.2501830 -3.2501830 -3.2381758 -3.2381758 -1.9825558 -1.9825558 -1.9821523 -1.9821523 -1.9821395 -1.9821395 -1.9819022 -1.9819022 -1.9808108 -1.9808108 -1.7350498 -1.7350498 -0.8416104 -0.8416104 -0.5606333 -0.5606333 -0.5591252 -0.5591252 -0.4092467 -0.4092467 -0.1650007 -0.1650007 0.2521326 0.2521326 0.2766664 0.2766664 0.3738105 0.3738105 0.3823104 0.3823104 0.4049729 0.4049729 0.4426433 0.4426433 0.5134329 0.5134329 0.5156568 0.5156568 0.5770418 0.5770418 0.5991411 0.5991411 0.6733281 0.6733281 0.8117329 0.8117329 0.8211731 0.8211731 0.8328155 0.8328155 0.8439937 0.8439937 0.8456181 0.8456181 0.8617483 0.8617483 0.8624072 0.8624072 0.8793456 0.8793456 0.9285726 0.9285726 1.0226591 1.0226591 1.0361873 1.0361873 1.1118589 1.1118589 1.1656503 1.1656503 1.1679679 1.1679679 1.4136847 1.4136847 1.4425139 1.4425139 1.4836658 1.4836658 1.5208724 1.5208724 1.5938731 1.5938731 1.6489004 1.6489004 1.6958231 1.6958231 1.8003767 1.8003767 1.8982089 1.8982089 1.9252442 1.9252442 1.9779357 1.9779357 1.9864349 1.9864349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10781.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8085.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4620.471 Mflops Seclr4(Backtransform (CPU)) : 0.010 2499.255 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.14286 178 MATRIX SIZE 990 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2553493 -3.2553493 -3.2501829 -3.2501829 -3.2381771 -3.2381771 -1.9825550 -1.9825550 -1.9821653 -1.9821653 -1.9821394 -1.9821394 -1.9819059 -1.9819059 -1.9808447 -1.9808447 -1.7350502 -1.7350502 -0.8416088 -0.8416088 -0.5606564 -0.5606564 -0.5591317 -0.5591317 -0.4092080 -0.4092080 -0.1649269 -0.1649269 0.2517450 0.2517450 0.2753466 0.2753466 0.3738110 0.3738110 0.3836668 0.3836668 0.4040584 0.4040584 0.4455180 0.4455180 0.5123534 0.5123534 0.5156737 0.5156737 0.5769543 0.5769543 0.5991432 0.5991432 0.6733297 0.6733297 0.8123462 0.8123462 0.8210379 0.8210379 0.8323763 0.8323763 0.8441011 0.8441011 0.8465562 0.8465562 0.8617803 0.8617803 0.8619138 0.8619138 0.8818650 0.8818650 0.9286349 0.9286349 1.0065104 1.0065104 1.0301648 1.0301648 1.1225879 1.1225879 1.1679250 1.1679250 1.1783873 1.1783873 1.4062970 1.4062970 1.4067388 1.4067388 1.5129371 1.5129371 1.5350588 1.5350588 1.5977492 1.5977492 1.6495115 1.6495115 1.7004856 1.7004856 1.7862664 1.7862664 1.8935949 1.8935949 1.9406434 1.9406434 1.9700698 1.9700698 1.9973655 1.9973655 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) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8484.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8484.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4680.957 Mflops Seclr4(Backtransform (CPU)) : 0.010 2530.090 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.50000 0.28571 179 MATRIX SIZE 1006 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2553494 -3.2553494 -3.2501839 -3.2501839 -3.2381784 -3.2381784 -1.9825393 -1.9825393 -1.9821951 -1.9821951 -1.9821616 -1.9821616 -1.9819455 -1.9819455 -1.9808509 -1.9808509 -1.7350503 -1.7350503 -0.8416053 -0.8416053 -0.5607108 -0.5607108 -0.5591423 -0.5591423 -0.4091204 -0.4091204 -0.1647598 -0.1647598 0.2508840 0.2508840 0.2724831 0.2724831 0.3738021 0.3738021 0.3872884 0.3872884 0.4014101 0.4014101 0.4522299 0.4522299 0.5095859 0.5095859 0.5157261 0.5157261 0.5767658 0.5767658 0.5991258 0.5991258 0.6733400 0.6733400 0.8139510 0.8139510 0.8211765 0.8211765 0.8315497 0.8315497 0.8443108 0.8443108 0.8478774 0.8478774 0.8611277 0.8611277 0.8614021 0.8614021 0.8916707 0.8916707 0.9287380 0.9287380 0.9739480 0.9739480 1.0187726 1.0187726 1.1399147 1.1399147 1.1677304 1.1677304 1.2103586 1.2103586 1.3546849 1.3546849 1.3937246 1.3937246 1.5441610 1.5441610 1.5625566 1.5625566 1.6080873 1.6080873 1.6508877 1.6508877 1.7167812 1.7167812 1.7606497 1.7606497 1.8859270 1.8859270 1.9435674 1.9435674 1.9650086 1.9650086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11044.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7646.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4733.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 2539.810 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.42857 180 MATRIX SIZE 998 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2553490 -3.2553490 -3.2501838 -3.2501838 -3.2381773 -3.2381773 -1.9825370 -1.9825370 -1.9821651 -1.9821651 -1.9821591 -1.9821591 -1.9819388 -1.9819388 -1.9808370 -1.9808370 -1.7350501 -1.7350501 -0.8416015 -0.8416015 -0.5607514 -0.5607514 -0.5591476 -0.5591476 -0.4090500 -0.4090500 -0.1646254 -0.1646254 0.2502064 0.2502064 0.2702852 0.2702852 0.3738070 0.3738070 0.3920666 0.3920666 0.3974243 0.3974243 0.4580227 0.4580227 0.5068894 0.5068894 0.5157766 0.5157766 0.5766105 0.5766105 0.5991336 0.5991336 0.6733531 0.6733531 0.8154022 0.8154022 0.8215345 0.8215345 0.8317636 0.8317636 0.8451921 0.8451921 0.8498466 0.8498466 0.8608575 0.8608575 0.8618124 0.8618124 0.9098568 0.9098568 0.9289004 0.9289004 0.9412679 0.9412679 1.0109369 1.0109369 1.1505295 1.1505295 1.1677163 1.1677163 1.2528969 1.2528969 1.3028215 1.3028215 1.3859612 1.3859612 1.5602664 1.5602664 1.5813669 1.5813669 1.6181737 1.6181737 1.6520207 1.6520207 1.7417577 1.7417577 1.7442401 1.7442401 1.8810042 1.8810042 1.9025837 1.9025837 1.9782292 1.9782292 1.9967654 1.9967654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 180 ===> TOTAL CPU TIME: 1.0 (INIT = 0.1 + K-POINTS = 0.8) > SUM OF WALL CLOCK TIMES: 1.0 (INIT = 0.1 + K-POINTS = 0.9) Maximum WALL clock time: 163.796557188034 Maximum CPU time: 159.060000000000