blebleble 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 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 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 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 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 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04901 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252495 -5.7252495 -3.2447516 -3.2447516 -3.2397053 -3.2397053 -3.2142218 -3.2142218 -1.9874949 -1.9874949 -1.9838359 -1.9838359 -1.9834244 -1.9834244 -1.9814749 -1.9814749 -1.9778273 -1.9778273 -1.9777610 -1.9777610 -1.9772573 -1.9772573 -1.9766412 -1.9766412 -1.9745603 -1.9745603 -1.9732344 -1.9732344 -0.3191352 -0.3191352 -0.2244121 -0.2244121 0.2832720 0.2832720 0.3747012 0.3747012 0.4833371 0.4833371 0.5218654 0.5218654 0.5330840 0.5330840 0.5627604 0.5627604 0.6118135 0.6118135 0.7255854 0.7255854 0.9374666 0.9374666 0.9527517 0.9527517 0.9663744 0.9663744 1.1923482 1.1923482 1.3222135 1.3222135 1.3498977 1.3498977 1.5346755 1.5346755 1.6210449 1.6210449 1.6716142 1.6716142 1.7712407 1.7712407 1.8125381 1.8125381 1.9685840 1.9685840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04956 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252493 -5.7252493 -3.2447538 -3.2447538 -3.2397050 -3.2397050 -3.2142216 -3.2142216 -1.9874934 -1.9874934 -1.9838365 -1.9838365 -1.9834224 -1.9834224 -1.9814756 -1.9814756 -1.9778280 -1.9778280 -1.9777615 -1.9777615 -1.9772572 -1.9772572 -1.9766407 -1.9766407 -1.9745603 -1.9745603 -1.9732343 -1.9732343 -0.3190776 -0.3190776 -0.2243451 -0.2243451 0.2833244 0.2833244 0.3747122 0.3747122 0.4833676 0.4833676 0.5216554 0.5216554 0.5330867 0.5330867 0.5629648 0.5629648 0.6117943 0.6117943 0.7255797 0.7255797 0.9372720 0.9372720 0.9521190 0.9521190 0.9660927 0.9660927 1.1924076 1.1924076 1.3229696 1.3229696 1.3500247 1.3500247 1.5351114 1.5351114 1.6208593 1.6208593 1.6710600 1.6710600 1.7703191 1.7703191 1.8125628 1.8125628 1.9678905 1.9678905 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05011 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252492 -5.7252492 -3.2447561 -3.2447561 -3.2397048 -3.2397048 -3.2142214 -3.2142214 -1.9874919 -1.9874919 -1.9838371 -1.9838371 -1.9834204 -1.9834204 -1.9814762 -1.9814762 -1.9778287 -1.9778287 -1.9777620 -1.9777620 -1.9772570 -1.9772570 -1.9766402 -1.9766402 -1.9745602 -1.9745602 -1.9732342 -1.9732342 -0.3190193 -0.3190193 -0.2242774 -0.2242774 0.2833773 0.2833773 0.3747232 0.3747232 0.4833985 0.4833985 0.5214455 0.5214455 0.5330893 0.5330893 0.5631688 0.5631688 0.6117749 0.6117749 0.7255738 0.7255738 0.9370713 0.9370713 0.9514827 0.9514827 0.9658132 0.9658132 1.1924671 1.1924671 1.3237278 1.3237278 1.3501559 1.3501559 1.5355487 1.5355487 1.6206708 1.6206708 1.6705061 1.6705061 1.7693993 1.7693993 1.8125850 1.8125850 1.9671658 1.9671658 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05066 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252490 -5.7252490 -3.2447584 -3.2447584 -3.2397045 -3.2397045 -3.2142212 -3.2142212 -1.9874904 -1.9874904 -1.9838377 -1.9838377 -1.9834183 -1.9834183 -1.9814769 -1.9814769 -1.9778294 -1.9778294 -1.9777625 -1.9777625 -1.9772569 -1.9772569 -1.9766396 -1.9766396 -1.9745602 -1.9745602 -1.9732341 -1.9732341 -0.3189604 -0.3189604 -0.2242090 -0.2242090 0.2834309 0.2834309 0.3747342 0.3747342 0.4834296 0.4834296 0.5212358 0.5212358 0.5330921 0.5330921 0.5633725 0.5633725 0.6117554 0.6117554 0.7255679 0.7255679 0.9368644 0.9368644 0.9508427 0.9508427 0.9655360 0.9655360 1.1925267 1.1925267 1.3244879 1.3244879 1.3502916 1.3502916 1.5359875 1.5359875 1.6204794 1.6204794 1.6699528 1.6699528 1.7684815 1.7684815 1.8126047 1.8126047 1.9664141 1.9664141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05121 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252488 -5.7252488 -3.2447607 -3.2447607 -3.2397043 -3.2397043 -3.2142210 -3.2142210 -1.9874889 -1.9874889 -1.9838384 -1.9838384 -1.9834163 -1.9834163 -1.9814775 -1.9814775 -1.9778301 -1.9778301 -1.9777631 -1.9777631 -1.9772567 -1.9772567 -1.9766391 -1.9766391 -1.9745601 -1.9745601 -1.9732340 -1.9732340 -0.3189008 -0.3189008 -0.2241398 -0.2241398 0.2834850 0.2834850 0.3747454 0.3747454 0.4834610 0.4834610 0.5210261 0.5210261 0.5330948 0.5330948 0.5635759 0.5635759 0.6117357 0.6117357 0.7255619 0.7255619 0.9366513 0.9366513 0.9501991 0.9501991 0.9652614 0.9652614 1.1925863 1.1925863 1.3252493 1.3252493 1.3504321 1.3504321 1.5364275 1.5364275 1.6202852 1.6202852 1.6694001 1.6694001 1.7675656 1.7675656 1.8126218 1.8126218 1.9656390 1.9656390 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05176 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252486 -5.7252486 -3.2447631 -3.2447631 -3.2397040 -3.2397040 -3.2142208 -3.2142208 -1.9874873 -1.9874873 -1.9838390 -1.9838390 -1.9834142 -1.9834142 -1.9814782 -1.9814782 -1.9778309 -1.9778309 -1.9777636 -1.9777636 -1.9772566 -1.9772566 -1.9766385 -1.9766385 -1.9745601 -1.9745601 -1.9732339 -1.9732339 -0.3188406 -0.3188406 -0.2240699 -0.2240699 0.2835397 0.2835397 0.3747565 0.3747565 0.4834928 0.4834928 0.5208166 0.5208166 0.5330975 0.5330975 0.5637788 0.5637788 0.6117159 0.6117159 0.7255558 0.7255558 0.9364317 0.9364317 0.9495520 0.9495520 0.9649895 0.9649895 1.1926460 1.1926460 1.3260116 1.3260116 1.3505779 1.3505779 1.5368687 1.5368687 1.6200882 1.6200882 1.6688484 1.6688484 1.7666517 1.7666517 1.8126363 1.8126363 1.9648439 1.9648439 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05231 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252484 -5.7252484 -3.2447654 -3.2447654 -3.2397038 -3.2397038 -3.2142206 -3.2142206 -1.9874858 -1.9874858 -1.9838397 -1.9838397 -1.9834121 -1.9834121 -1.9814788 -1.9814788 -1.9778316 -1.9778316 -1.9777641 -1.9777641 -1.9772564 -1.9772564 -1.9766379 -1.9766379 -1.9745600 -1.9745600 -1.9732338 -1.9732338 -0.3187797 -0.3187797 -0.2239992 -0.2239992 0.2835949 0.2835949 0.3747678 0.3747678 0.4835248 0.4835248 0.5206072 0.5206072 0.5331002 0.5331002 0.5639814 0.5639814 0.6116959 0.6116959 0.7255496 0.7255496 0.9362057 0.9362057 0.9489015 0.9489015 0.9647205 0.9647205 1.1927057 1.1927057 1.3267745 1.3267745 1.3507291 1.3507291 1.5373108 1.5373108 1.6198882 1.6198882 1.6682979 1.6682979 1.7657399 1.7657399 1.8126482 1.8126482 1.9640313 1.9640313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05286 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252482 -5.7252482 -3.2447678 -3.2447678 -3.2397035 -3.2397035 -3.2142204 -3.2142204 -1.9874842 -1.9874842 -1.9838403 -1.9838403 -1.9834099 -1.9834099 -1.9814795 -1.9814795 -1.9778324 -1.9778324 -1.9777647 -1.9777647 -1.9772563 -1.9772563 -1.9766374 -1.9766374 -1.9745600 -1.9745600 -1.9732337 -1.9732337 -0.3187183 -0.3187183 -0.2239278 -0.2239278 0.2836508 0.2836508 0.3747791 0.3747791 0.4835571 0.4835571 0.5203980 0.5203980 0.5331030 0.5331030 0.5641836 0.5641836 0.6116758 0.6116758 0.7255432 0.7255432 0.9359729 0.9359729 0.9482477 0.9482477 0.9644544 0.9644544 1.1927654 1.1927654 1.3275374 1.3275374 1.3508864 1.3508864 1.5377536 1.5377536 1.6196853 1.6196853 1.6677487 1.6677487 1.7648302 1.7648302 1.8126574 1.8126574 1.9632036 1.9632036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05341 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252481 -5.7252481 -3.2447702 -3.2447702 -3.2397033 -3.2397033 -3.2142202 -3.2142202 -1.9874826 -1.9874826 -1.9838410 -1.9838410 -1.9834078 -1.9834078 -1.9814802 -1.9814802 -1.9778331 -1.9778331 -1.9777652 -1.9777652 -1.9772561 -1.9772561 -1.9766368 -1.9766368 -1.9745599 -1.9745599 -1.9732335 -1.9732335 -0.3186561 -0.3186561 -0.2238556 -0.2238556 0.2837071 0.2837071 0.3747904 0.3747904 0.4835898 0.4835898 0.5201889 0.5201889 0.5331057 0.5331057 0.5643854 0.5643854 0.6116556 0.6116556 0.7255368 0.7255368 0.9357335 0.9357335 0.9475906 0.9475906 0.9641916 0.9641916 1.1928252 1.1928252 1.3282997 1.3282997 1.3510501 1.3510501 1.5381971 1.5381971 1.6194794 1.6194794 1.6672010 1.6672010 1.7639228 1.7639228 1.8126640 1.8126640 1.9623629 1.9623629 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05396 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252479 -5.7252479 -3.2447726 -3.2447726 -3.2397030 -3.2397030 -3.2142200 -3.2142200 -1.9874810 -1.9874810 -1.9838417 -1.9838417 -1.9834056 -1.9834056 -1.9814809 -1.9814809 -1.9778339 -1.9778339 -1.9777658 -1.9777658 -1.9772560 -1.9772560 -1.9766362 -1.9766362 -1.9745599 -1.9745599 -1.9732334 -1.9732334 -0.3185934 -0.3185934 -0.2237827 -0.2237827 0.2837641 0.2837641 0.3748018 0.3748018 0.4836227 0.4836227 0.5199799 0.5199799 0.5331085 0.5331085 0.5645868 0.5645868 0.6116353 0.6116353 0.7255302 0.7255302 0.9354871 0.9354871 0.9469302 0.9469302 0.9639320 0.9639320 1.1928849 1.1928849 1.3290609 1.3290609 1.3512207 1.3512207 1.5386409 1.5386409 1.6192706 1.6192706 1.6666550 1.6666550 1.7630176 1.7630176 1.8126678 1.8126678 1.9615109 1.9615109 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05452 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252477 -5.7252477 -3.2447751 -3.2447751 -3.2397027 -3.2397027 -3.2142197 -3.2142197 -1.9874793 -1.9874793 -1.9838424 -1.9838424 -1.9834034 -1.9834034 -1.9814816 -1.9814816 -1.9778346 -1.9778346 -1.9777663 -1.9777663 -1.9772558 -1.9772558 -1.9766356 -1.9766356 -1.9745598 -1.9745598 -1.9732333 -1.9732333 -0.3185300 -0.3185300 -0.2237090 -0.2237090 0.2838216 0.2838216 0.3748132 0.3748132 0.4836559 0.4836559 0.5197711 0.5197711 0.5331112 0.5331112 0.5647877 0.5647877 0.6116148 0.6116148 0.7255236 0.7255236 0.9352339 0.9352339 0.9462668 0.9462668 0.9636759 0.9636759 1.1929446 1.1929446 1.3298203 1.3298203 1.3513988 1.3513988 1.5390851 1.5390851 1.6190588 1.6190588 1.6661111 1.6661111 1.7621148 1.7621148 1.8126689 1.8126689 1.9606491 1.9606491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05507 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252475 -5.7252475 -3.2447776 -3.2447776 -3.2397025 -3.2397025 -3.2142195 -3.2142195 -1.9874777 -1.9874777 -1.9838430 -1.9838430 -1.9834012 -1.9834012 -1.9814822 -1.9814822 -1.9778354 -1.9778354 -1.9777669 -1.9777669 -1.9772556 -1.9772556 -1.9766350 -1.9766350 -1.9745598 -1.9745598 -1.9732332 -1.9732332 -0.3184659 -0.3184659 -0.2236346 -0.2236346 0.2838797 0.2838797 0.3748247 0.3748247 0.4836894 0.4836894 0.5195625 0.5195625 0.5331140 0.5331140 0.5649882 0.5649882 0.6115942 0.6115942 0.7255168 0.7255168 0.9349735 0.9349735 0.9456002 0.9456002 0.9634234 0.9634234 1.1930043 1.1930043 1.3305772 1.3305772 1.3515851 1.3515851 1.5395292 1.5395292 1.6188440 1.6188440 1.6655693 1.6655693 1.7612143 1.7612143 1.8126672 1.8126672 1.9597787 1.9597787 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05562 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252473 -5.7252473 -3.2447801 -3.2447801 -3.2397022 -3.2397022 -3.2142193 -3.2142193 -1.9874760 -1.9874760 -1.9838437 -1.9838437 -1.9833989 -1.9833989 -1.9814829 -1.9814829 -1.9778362 -1.9778362 -1.9777675 -1.9777675 -1.9772555 -1.9772555 -1.9766344 -1.9766344 -1.9745597 -1.9745597 -1.9732331 -1.9732331 -0.3184013 -0.3184013 -0.2235595 -0.2235595 0.2839384 0.2839384 0.3748362 0.3748362 0.4837232 0.4837232 0.5193540 0.5193540 0.5331168 0.5331168 0.5651883 0.5651883 0.6115735 0.6115735 0.7255099 0.7255099 0.9347060 0.9347060 0.9449306 0.9449306 0.9631746 0.9631746 1.1930639 1.1930639 1.3313310 1.3313310 1.3517802 1.3517802 1.5399733 1.5399733 1.6186262 1.6186262 1.6650300 1.6650300 1.7603163 1.7603163 1.8126627 1.8126627 1.9589009 1.9589009 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05617 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252471 -5.7252471 -3.2447826 -3.2447826 -3.2397019 -3.2397019 -3.2142191 -3.2142191 -1.9874744 -1.9874744 -1.9838444 -1.9838444 -1.9833967 -1.9833967 -1.9814836 -1.9814836 -1.9778370 -1.9778370 -1.9777681 -1.9777681 -1.9772553 -1.9772553 -1.9766338 -1.9766338 -1.9745597 -1.9745597 -1.9732330 -1.9732330 -0.3183359 -0.3183359 -0.2234836 -0.2234836 0.2839976 0.2839976 0.3748478 0.3748478 0.4837573 0.4837573 0.5191457 0.5191457 0.5331196 0.5331196 0.5653879 0.5653879 0.6115527 0.6115527 0.7255030 0.7255030 0.9344313 0.9344313 0.9442581 0.9442581 0.9629297 0.9629297 1.1931235 1.1931235 1.3320807 1.3320807 1.3519848 1.3519848 1.5404170 1.5404170 1.6184053 1.6184053 1.6644933 1.6644933 1.7594208 1.7594208 1.8126554 1.8126554 1.9580167 1.9580167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05672 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252469 -5.7252469 -3.2447852 -3.2447852 -3.2397016 -3.2397016 -3.2142188 -3.2142188 -1.9874727 -1.9874727 -1.9838451 -1.9838451 -1.9833944 -1.9833944 -1.9814843 -1.9814843 -1.9778378 -1.9778378 -1.9777686 -1.9777686 -1.9772551 -1.9772551 -1.9766332 -1.9766332 -1.9745596 -1.9745596 -1.9732329 -1.9732329 -0.3182700 -0.3182700 -0.2234069 -0.2234069 0.2840574 0.2840574 0.3748594 0.3748594 0.4837916 0.4837916 0.5189376 0.5189376 0.5331223 0.5331223 0.5655870 0.5655870 0.6115318 0.6115318 0.7254959 0.7254959 0.9341494 0.9341494 0.9435828 0.9435828 0.9626886 0.9626886 1.1931830 1.1931830 1.3328254 1.3328254 1.3521998 1.3521998 1.5408602 1.5408602 1.6181814 1.6181814 1.6639596 1.6639596 1.7585278 1.7585278 1.8126453 1.8126453 1.9571269 1.9571269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05727 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252467 -5.7252467 -3.2447877 -3.2447877 -3.2397014 -3.2397014 -3.2142186 -3.2142186 -1.9874710 -1.9874710 -1.9838458 -1.9838458 -1.9833921 -1.9833921 -1.9814851 -1.9814851 -1.9778386 -1.9778386 -1.9777692 -1.9777692 -1.9772550 -1.9772550 -1.9766326 -1.9766326 -1.9745596 -1.9745596 -1.9732327 -1.9732327 -0.3182034 -0.3182034 -0.2233296 -0.2233296 0.2841178 0.2841178 0.3748711 0.3748711 0.4838263 0.4838263 0.5187296 0.5187296 0.5331251 0.5331251 0.5657857 0.5657857 0.6115107 0.6115107 0.7254886 0.7254886 0.9338600 0.9338600 0.9429046 0.9429046 0.9624516 0.9624516 1.1932424 1.1932424 1.3335643 1.3335643 1.3524261 1.3524261 1.5413027 1.5413027 1.6179544 1.6179544 1.6634289 1.6634289 1.7576374 1.7576374 1.8126323 1.8126323 1.9562324 1.9562324 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05782 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252465 -5.7252465 -3.2447903 -3.2447903 -3.2397011 -3.2397011 -3.2142184 -3.2142184 -1.9874692 -1.9874692 -1.9838466 -1.9838466 -1.9833897 -1.9833897 -1.9814858 -1.9814858 -1.9778394 -1.9778394 -1.9777698 -1.9777698 -1.9772548 -1.9772548 -1.9766320 -1.9766320 -1.9745595 -1.9745595 -1.9732326 -1.9732326 -0.3181362 -0.3181362 -0.2232514 -0.2232514 0.2841787 0.2841787 0.3748827 0.3748827 0.4838612 0.4838612 0.5185219 0.5185219 0.5331279 0.5331279 0.5659838 0.5659838 0.6114896 0.6114896 0.7254813 0.7254813 0.9335633 0.9335633 0.9422237 0.9422237 0.9622188 0.9622188 1.1933017 1.1933017 1.3342962 1.3342962 1.3526646 1.3526646 1.5417442 1.5417442 1.6177242 1.6177242 1.6629016 1.6629016 1.7567496 1.7567496 1.8126164 1.8126164 1.9553336 1.9553336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05837 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252463 -5.7252463 -3.2447930 -3.2447930 -3.2397008 -3.2397008 -3.2142181 -3.2142181 -1.9874675 -1.9874675 -1.9838473 -1.9838473 -1.9833874 -1.9833874 -1.9814865 -1.9814865 -1.9778402 -1.9778402 -1.9777704 -1.9777704 -1.9772546 -1.9772546 -1.9766313 -1.9766313 -1.9745594 -1.9745594 -1.9732325 -1.9732325 -0.3180683 -0.3180683 -0.2231726 -0.2231726 0.2842402 0.2842402 0.3748944 0.3748944 0.4838964 0.4838964 0.5183143 0.5183143 0.5331307 0.5331307 0.5661815 0.5661815 0.6114683 0.6114683 0.7254738 0.7254738 0.9332591 0.9332591 0.9415401 0.9415401 0.9619902 0.9619902 1.1933610 1.1933610 1.3350201 1.3350201 1.3529164 1.3529164 1.5421845 1.5421845 1.6174910 1.6174910 1.6623780 1.6623780 1.7558646 1.7558646 1.8125975 1.8125975 1.9544314 1.9544314 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05892 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252461 -5.7252461 -3.2447956 -3.2447956 -3.2397005 -3.2397005 -3.2142179 -3.2142179 -1.9874657 -1.9874657 -1.9838480 -1.9838480 -1.9833850 -1.9833850 -1.9814872 -1.9814872 -1.9778410 -1.9778410 -1.9777710 -1.9777710 -1.9772544 -1.9772544 -1.9766307 -1.9766307 -1.9745594 -1.9745594 -1.9732324 -1.9732324 -0.3179998 -0.3179998 -0.2230930 -0.2230930 0.2843022 0.2843022 0.3749062 0.3749062 0.4839319 0.4839319 0.5181069 0.5181069 0.5331335 0.5331335 0.5663786 0.5663786 0.6114470 0.6114470 0.7254662 0.7254662 0.9329474 0.9329474 0.9408539 0.9408539 0.9617659 0.9617659 1.1934201 1.1934201 1.3357346 1.3357346 1.3531826 1.3531826 1.5426235 1.5426235 1.6172546 1.6172546 1.6618582 1.6618582 1.7549823 1.7549823 1.8125757 1.8125757 1.9535260 1.9535260 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05947 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252459 -5.7252459 -3.2447983 -3.2447983 -3.2397002 -3.2397002 -3.2142177 -3.2142177 -1.9874639 -1.9874639 -1.9838487 -1.9838487 -1.9833826 -1.9833826 -1.9814880 -1.9814880 -1.9778419 -1.9778419 -1.9777716 -1.9777716 -1.9772543 -1.9772543 -1.9766300 -1.9766300 -1.9745593 -1.9745593 -1.9732322 -1.9732322 -0.3179306 -0.3179306 -0.2230126 -0.2230126 0.2843648 0.2843648 0.3749179 0.3749179 0.4839677 0.4839677 0.5178997 0.5178997 0.5331363 0.5331363 0.5665751 0.5665751 0.6114255 0.6114255 0.7254585 0.7254585 0.9326281 0.9326281 0.9401651 0.9401651 0.9615459 0.9615459 1.1934791 1.1934791 1.3364387 1.3364387 1.3534643 1.3534643 1.5430608 1.5430608 1.6170151 1.6170151 1.6613426 1.6613426 1.7541027 1.7541027 1.8125510 1.8125510 1.9526182 1.9526182 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06002 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252457 -5.7252457 -3.2448010 -3.2448010 -3.2396999 -3.2396999 -3.2142174 -3.2142174 -1.9874621 -1.9874621 -1.9838495 -1.9838495 -1.9833802 -1.9833802 -1.9814887 -1.9814887 -1.9778427 -1.9778427 -1.9777722 -1.9777722 -1.9772541 -1.9772541 -1.9766294 -1.9766294 -1.9745593 -1.9745593 -1.9732321 -1.9732321 -0.3178608 -0.3178608 -0.2229315 -0.2229315 0.2844280 0.2844280 0.3749297 0.3749297 0.4840037 0.4840037 0.5176927 0.5176927 0.5331390 0.5331390 0.5667712 0.5667712 0.6114040 0.6114040 0.7254507 0.7254507 0.9323013 0.9323013 0.9394739 0.9394739 0.9613304 0.9613304 1.1935380 1.1935380 1.3371309 1.3371309 1.3537629 1.3537629 1.5434962 1.5434962 1.6167724 1.6167724 1.6608314 1.6608314 1.7532260 1.7532260 1.8125232 1.8125232 1.9517081 1.9517081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4086.710 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06057 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252455 -5.7252455 -3.2448043 -3.2448043 -3.2396997 -3.2396997 -3.2142172 -3.2142172 -1.9874662 -1.9874662 -1.9838601 -1.9838601 -1.9834065 -1.9834065 -1.9814980 -1.9814980 -1.9778437 -1.9778437 -1.9778003 -1.9778003 -1.9772550 -1.9772550 -1.9766323 -1.9766323 -1.9745616 -1.9745616 -1.9732324 -1.9732324 -0.3177904 -0.3177904 -0.2228497 -0.2228497 0.2844916 0.2844916 0.3749415 0.3749415 0.4840361 0.4840361 0.5174837 0.5174837 0.5331398 0.5331398 0.5669657 0.5669657 0.6113802 0.6113802 0.7254418 0.7254418 0.9319666 0.9319666 0.9387797 0.9387797 0.9611185 0.9611185 1.1935967 1.1935967 1.3378097 1.3378097 1.3540782 1.3540782 1.5439246 1.5439246 1.6165248 1.6165248 1.6603248 1.6603248 1.7523459 1.7523459 1.8124921 1.8124921 1.9507791 1.9507791 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06112 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252452 -5.7252452 -3.2448071 -3.2448071 -3.2396994 -3.2396994 -3.2142169 -3.2142169 -1.9874644 -1.9874644 -1.9838609 -1.9838609 -1.9834041 -1.9834041 -1.9814988 -1.9814988 -1.9778445 -1.9778445 -1.9778010 -1.9778010 -1.9772548 -1.9772548 -1.9766316 -1.9766316 -1.9745615 -1.9745615 -1.9732322 -1.9732322 -0.3177194 -0.3177194 -0.2227671 -0.2227671 0.2845559 0.2845559 0.3749533 0.3749533 0.4840727 0.4840727 0.5172771 0.5172771 0.5331425 0.5331425 0.5671606 0.5671606 0.6113584 0.6113584 0.7254337 0.7254337 0.9316247 0.9316247 0.9380837 0.9380837 0.9609120 0.9609120 1.1936553 1.1936553 1.3384741 1.3384741 1.3544144 1.3544144 1.5443555 1.5443555 1.6162757 1.6162757 1.6598232 1.6598232 1.7514750 1.7514750 1.8124583 1.8124583 1.9498659 1.9498659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06167 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252450 -5.7252450 -3.2448098 -3.2448098 -3.2396991 -3.2396991 -3.2142167 -3.2142167 -1.9874625 -1.9874625 -1.9838617 -1.9838617 -1.9834016 -1.9834016 -1.9814996 -1.9814996 -1.9778454 -1.9778454 -1.9778017 -1.9778017 -1.9772546 -1.9772546 -1.9766310 -1.9766310 -1.9745615 -1.9745615 -1.9732321 -1.9732321 -0.3176477 -0.3176477 -0.2226838 -0.2226838 0.2846207 0.2846207 0.3749652 0.3749652 0.4841095 0.4841095 0.5170707 0.5170707 0.5331453 0.5331453 0.5673549 0.5673549 0.6113367 0.6113367 0.7254255 0.7254255 0.9312752 0.9312752 0.9373854 0.9373854 0.9607100 0.9607100 1.1937137 1.1937137 1.3391225 1.3391225 1.3547713 1.3547713 1.5447838 1.5447838 1.6160234 1.6160234 1.6593270 1.6593270 1.7506071 1.7506071 1.8124215 1.8124215 1.9489515 1.9489515 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06222 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252448 -5.7252448 -3.2448126 -3.2448126 -3.2396988 -3.2396988 -3.2142164 -3.2142164 -1.9874607 -1.9874607 -1.9838625 -1.9838625 -1.9833992 -1.9833992 -1.9815004 -1.9815004 -1.9778462 -1.9778462 -1.9778024 -1.9778024 -1.9772544 -1.9772544 -1.9766303 -1.9766303 -1.9745614 -1.9745614 -1.9732320 -1.9732320 -0.3175753 -0.3175753 -0.2225997 -0.2225997 0.2846862 0.2846862 0.3749771 0.3749771 0.4841467 0.4841467 0.5168646 0.5168646 0.5331481 0.5331481 0.5675486 0.5675486 0.6113148 0.6113148 0.7254172 0.7254172 0.9309182 0.9309182 0.9366848 0.9366848 0.9605127 0.9605127 1.1937719 1.1937719 1.3397535 1.3397535 1.3551504 1.3551504 1.5452092 1.5452092 1.6157678 1.6157678 1.6588362 1.6588362 1.7497422 1.7497422 1.8123816 1.8123816 1.9480363 1.9480363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06278 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252446 -5.7252446 -3.2448154 -3.2448154 -3.2396985 -3.2396985 -3.2142162 -3.2142162 -1.9874588 -1.9874588 -1.9838633 -1.9838633 -1.9833967 -1.9833967 -1.9815011 -1.9815011 -1.9778471 -1.9778471 -1.9778032 -1.9778032 -1.9772543 -1.9772543 -1.9766296 -1.9766296 -1.9745613 -1.9745613 -1.9732318 -1.9732318 -0.3175024 -0.3175024 -0.2225149 -0.2225149 0.2847521 0.2847521 0.3749889 0.3749889 0.4841840 0.4841840 0.5166586 0.5166586 0.5331509 0.5331509 0.5677418 0.5677418 0.6112928 0.6112928 0.7254087 0.7254087 0.9305537 0.9305537 0.9359821 0.9359821 0.9603199 0.9603199 1.1938299 1.1938299 1.3403658 1.3403658 1.3555527 1.3555527 1.5456314 1.5456314 1.6155091 1.6155091 1.6583513 1.6583513 1.7488803 1.7488803 1.8123386 1.8123386 1.9471204 1.9471204 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06333 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252444 -5.7252444 -3.2448183 -3.2448183 -3.2396982 -3.2396982 -3.2142159 -3.2142159 -1.9874569 -1.9874569 -1.9838641 -1.9838641 -1.9833942 -1.9833942 -1.9815019 -1.9815019 -1.9778480 -1.9778480 -1.9778039 -1.9778039 -1.9772541 -1.9772541 -1.9766289 -1.9766289 -1.9745613 -1.9745613 -1.9732317 -1.9732317 -0.3174288 -0.3174288 -0.2224294 -0.2224294 0.2848187 0.2848187 0.3750008 0.3750008 0.4842217 0.4842217 0.5164529 0.5164529 0.5331536 0.5331536 0.5679343 0.5679343 0.6112708 0.6112708 0.7254001 0.7254001 0.9301817 0.9301817 0.9352773 0.9352773 0.9601317 0.9601317 1.1938878 1.1938878 1.3409581 1.3409581 1.3559795 1.3559795 1.5460501 1.5460501 1.6152470 1.6152470 1.6578725 1.6578725 1.7480216 1.7480216 1.8122925 1.8122925 1.9462042 1.9462042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06388 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252442 -5.7252442 -3.2448211 -3.2448211 -3.2396978 -3.2396978 -3.2142157 -3.2142157 -1.9874550 -1.9874550 -1.9838649 -1.9838649 -1.9833917 -1.9833917 -1.9815027 -1.9815027 -1.9778489 -1.9778489 -1.9778046 -1.9778046 -1.9772539 -1.9772539 -1.9766283 -1.9766283 -1.9745612 -1.9745612 -1.9732316 -1.9732316 -0.3173545 -0.3173545 -0.2223431 -0.2223431 0.2848858 0.2848858 0.3750127 0.3750127 0.4842596 0.4842596 0.5162474 0.5162474 0.5331564 0.5331564 0.5681261 0.5681261 0.6112488 0.6112488 0.7253913 0.7253913 0.9298022 0.9298022 0.9345704 0.9345704 0.9599482 0.9599482 1.1939454 1.1939454 1.3415296 1.3415296 1.3564318 1.3564318 1.5464651 1.5464651 1.6149817 1.6149817 1.6574002 1.6574002 1.7471659 1.7471659 1.8122433 1.8122433 1.9452878 1.9452878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4086.710 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06443 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252439 -5.7252439 -3.2448240 -3.2448240 -3.2396975 -3.2396975 -3.2142154 -3.2142154 -1.9874531 -1.9874531 -1.9838657 -1.9838657 -1.9833891 -1.9833891 -1.9815035 -1.9815035 -1.9778498 -1.9778498 -1.9778053 -1.9778053 -1.9772537 -1.9772537 -1.9766276 -1.9766276 -1.9745612 -1.9745612 -1.9732314 -1.9732314 -0.3172796 -0.3172796 -0.2222561 -0.2222561 0.2849534 0.2849534 0.3750246 0.3750246 0.4842978 0.4842978 0.5160422 0.5160422 0.5331592 0.5331592 0.5683174 0.5683174 0.6112266 0.6112266 0.7253824 0.7253824 0.9294153 0.9294153 0.9338615 0.9338615 0.9597692 0.9597692 1.1940028 1.1940028 1.3420791 1.3420791 1.3569103 1.3569103 1.5468761 1.5468761 1.6147131 1.6147131 1.6569347 1.6569347 1.7463134 1.7463134 1.8121910 1.8121910 1.9443713 1.9443713 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4086.710 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06498 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252437 -5.7252437 -3.2448269 -3.2448269 -3.2396972 -3.2396972 -3.2142151 -3.2142151 -1.9874512 -1.9874512 -1.9838665 -1.9838665 -1.9833866 -1.9833866 -1.9815044 -1.9815044 -1.9778507 -1.9778507 -1.9778061 -1.9778061 -1.9772535 -1.9772535 -1.9766269 -1.9766269 -1.9745611 -1.9745611 -1.9732313 -1.9732313 -0.3172041 -0.3172041 -0.2221683 -0.2221683 0.2850216 0.2850216 0.3750365 0.3750365 0.4843362 0.4843362 0.5158372 0.5158372 0.5331619 0.5331619 0.5685079 0.5685079 0.6112045 0.6112045 0.7253734 0.7253734 0.9290210 0.9290210 0.9331506 0.9331506 0.9595949 0.9595949 1.1940600 1.1940600 1.3426062 1.3426062 1.3574156 1.3574156 1.5472828 1.5472828 1.6144413 1.6144413 1.6564763 1.6564763 1.7454642 1.7454642 1.8121355 1.8121355 1.9434551 1.9434551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4086.710 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06553 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252435 -5.7252435 -3.2448299 -3.2448299 -3.2396969 -3.2396969 -3.2142149 -3.2142149 -1.9874492 -1.9874492 -1.9838674 -1.9838674 -1.9833840 -1.9833840 -1.9815052 -1.9815052 -1.9778516 -1.9778516 -1.9778068 -1.9778068 -1.9772533 -1.9772533 -1.9766262 -1.9766262 -1.9745610 -1.9745610 -1.9732312 -1.9732312 -0.3171280 -0.3171280 -0.2220798 -0.2220798 0.2850904 0.2850904 0.3750484 0.3750484 0.4843749 0.4843749 0.5156324 0.5156324 0.5331646 0.5331646 0.5686979 0.5686979 0.6111822 0.6111822 0.7253642 0.7253642 0.9286195 0.9286195 0.9324379 0.9324379 0.9594251 0.9594251 1.1941169 1.1941169 1.3431104 1.3431104 1.3579480 1.3579480 1.5476848 1.5476848 1.6141661 1.6141661 1.6560253 1.6560253 1.7446181 1.7446181 1.8120769 1.8120769 1.9425392 1.9425392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4086.710 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06608 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252432 -5.7252432 -3.2448328 -3.2448328 -3.2396966 -3.2396966 -3.2142146 -3.2142146 -1.9874472 -1.9874472 -1.9838682 -1.9838682 -1.9833814 -1.9833814 -1.9815060 -1.9815060 -1.9778525 -1.9778525 -1.9778075 -1.9778075 -1.9772531 -1.9772531 -1.9766255 -1.9766255 -1.9745610 -1.9745610 -1.9732310 -1.9732310 -0.3170512 -0.3170512 -0.2219905 -0.2219905 0.2851597 0.2851597 0.3750603 0.3750603 0.4844138 0.4844138 0.5154279 0.5154279 0.5331674 0.5331674 0.5688871 0.5688871 0.6111599 0.6111599 0.7253549 0.7253549 0.9282107 0.9282107 0.9317234 0.9317234 0.9592598 0.9592598 1.1941736 1.1941736 1.3435915 1.3435915 1.3585077 1.3585077 1.5480818 1.5480818 1.6138876 1.6138876 1.6555820 1.6555820 1.7437753 1.7437753 1.8120150 1.8120150 1.9416238 1.9416238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06663 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252430 -5.7252430 -3.2448358 -3.2448358 -3.2396963 -3.2396963 -3.2142143 -3.2142143 -1.9874453 -1.9874453 -1.9838690 -1.9838690 -1.9833787 -1.9833787 -1.9815068 -1.9815068 -1.9778534 -1.9778534 -1.9778083 -1.9778083 -1.9772529 -1.9772529 -1.9766248 -1.9766248 -1.9745609 -1.9745609 -1.9732309 -1.9732309 -0.3169738 -0.3169738 -0.2219005 -0.2219005 0.2852296 0.2852296 0.3750722 0.3750722 0.4844530 0.4844530 0.5152236 0.5152236 0.5331701 0.5331701 0.5690756 0.5690756 0.6111376 0.6111376 0.7253454 0.7253454 0.9277948 0.9277948 0.9310071 0.9310071 0.9590990 0.9590990 1.1942301 1.1942301 1.3440497 1.3440497 1.3590945 1.3590945 1.5484736 1.5484736 1.6136058 1.6136058 1.6551469 1.6551469 1.7429359 1.7429359 1.8119500 1.8119500 1.9407090 1.9407090 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06718 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252428 -5.7252428 -3.2448388 -3.2448388 -3.2396959 -3.2396959 -3.2142141 -3.2142141 -1.9874433 -1.9874433 -1.9838699 -1.9838699 -1.9833761 -1.9833761 -1.9815077 -1.9815077 -1.9778543 -1.9778543 -1.9778090 -1.9778090 -1.9772527 -1.9772527 -1.9766240 -1.9766240 -1.9745608 -1.9745608 -1.9732307 -1.9732307 -0.3168957 -0.3168957 -0.2218098 -0.2218098 0.2853000 0.2853000 0.3750840 0.3750840 0.4844925 0.4844925 0.5150196 0.5150196 0.5331728 0.5331728 0.5692634 0.5692634 0.6111153 0.6111153 0.7253358 0.7253358 0.9273718 0.9273718 0.9302891 0.9302891 0.9589427 0.9589427 1.1942862 1.1942862 1.3444854 1.3444854 1.3597078 1.3597078 1.5488597 1.5488597 1.6133207 1.6133207 1.6547202 1.6547202 1.7420997 1.7420997 1.8118818 1.8118818 1.9397950 1.9397950 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06773 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252425 -5.7252425 -3.2448418 -3.2448418 -3.2396956 -3.2396956 -3.2142138 -3.2142138 -1.9874412 -1.9874412 -1.9838707 -1.9838707 -1.9833734 -1.9833734 -1.9815085 -1.9815085 -1.9778552 -1.9778552 -1.9778098 -1.9778098 -1.9772525 -1.9772525 -1.9766233 -1.9766233 -1.9745608 -1.9745608 -1.9732306 -1.9732306 -0.3168170 -0.3168170 -0.2217183 -0.2217183 0.2853710 0.2853710 0.3750959 0.3750959 0.4845321 0.4845321 0.5148159 0.5148159 0.5331755 0.5331755 0.5694505 0.5694505 0.6110929 0.6110929 0.7253260 0.7253260 0.9269418 0.9269418 0.9295694 0.9295694 0.9587908 0.9587908 1.1943421 1.1943421 1.3448990 1.3448990 1.3603471 1.3603471 1.5492399 1.5492399 1.6130323 1.6130323 1.6543023 1.6543023 1.7412670 1.7412670 1.8118103 1.8118103 1.9388819 1.9388819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06828 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252422 -5.7252422 -3.2448446 -3.2448446 -3.2396949 -3.2396949 -3.2142123 -3.2142123 -1.9874316 -1.9874316 -1.9838693 -1.9838693 -1.9833670 -1.9833670 -1.9815049 -1.9815049 -1.9778508 -1.9778508 -1.9778021 -1.9778021 -1.9772239 -1.9772239 -1.9766201 -1.9766201 -1.9745376 -1.9745376 -1.9732278 -1.9732278 -0.3167376 -0.3167376 -0.2216261 -0.2216261 0.2854441 0.2854441 0.3751078 0.3751078 0.4845727 0.4845727 0.5146127 0.5146127 0.5331798 0.5331798 0.5696383 0.5696383 0.6110730 0.6110730 0.7253285 0.7253285 0.9265055 0.9265055 0.9288488 0.9288488 0.9586435 0.9586435 1.1943983 1.1943983 1.3452915 1.3452915 1.3610123 1.3610123 1.5496141 1.5496141 1.6127430 1.6127430 1.6538944 1.6538944 1.7404376 1.7404376 1.8117379 1.8117379 1.9379702 1.9379702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06883 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252420 -5.7252420 -3.2448476 -3.2448476 -3.2396945 -3.2396945 -3.2142121 -3.2142121 -1.9874296 -1.9874296 -1.9838701 -1.9838701 -1.9833643 -1.9833643 -1.9815057 -1.9815057 -1.9778517 -1.9778517 -1.9778029 -1.9778029 -1.9772238 -1.9772238 -1.9766194 -1.9766194 -1.9745375 -1.9745375 -1.9732277 -1.9732277 -0.3166576 -0.3166576 -0.2215331 -0.2215331 0.2855162 0.2855162 0.3751197 0.3751197 0.4846129 0.4846129 0.5144095 0.5144095 0.5331824 0.5331824 0.5698240 0.5698240 0.6110506 0.6110506 0.7253184 0.7253184 0.9260618 0.9260618 0.9281260 0.9281260 0.9585003 0.9585003 1.1944536 1.1944536 1.3456637 1.3456637 1.3617008 1.3617008 1.5499814 1.5499814 1.6124479 1.6124479 1.6534952 1.6534952 1.7396116 1.7396116 1.8116600 1.8116600 1.9370592 1.9370592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06938 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252418 -5.7252418 -3.2448507 -3.2448507 -3.2396942 -3.2396942 -3.2142118 -3.2142118 -1.9874275 -1.9874275 -1.9838710 -1.9838710 -1.9833616 -1.9833616 -1.9815065 -1.9815065 -1.9778526 -1.9778526 -1.9778036 -1.9778036 -1.9772236 -1.9772236 -1.9766187 -1.9766187 -1.9745375 -1.9745375 -1.9732275 -1.9732275 -0.3165770 -0.3165770 -0.2214394 -0.2214394 0.2855888 0.2855888 0.3751315 0.3751315 0.4846533 0.4846533 0.5142065 0.5142065 0.5331851 0.5331851 0.5700088 0.5700088 0.6110281 0.6110281 0.7253082 0.7253082 0.9256114 0.9256114 0.9274017 0.9274017 0.9583613 0.9583613 1.1945086 1.1945086 1.3460167 1.3460167 1.3624122 1.3624122 1.5503417 1.5503417 1.6121495 1.6121495 1.6531059 1.6531059 1.7387892 1.7387892 1.8115788 1.8115788 1.9361494 1.9361494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06993 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252415 -5.7252415 -3.2448538 -3.2448538 -3.2396938 -3.2396938 -3.2142115 -3.2142115 -1.9874254 -1.9874254 -1.9838719 -1.9838719 -1.9833588 -1.9833588 -1.9815074 -1.9815074 -1.9778536 -1.9778536 -1.9778044 -1.9778044 -1.9772234 -1.9772234 -1.9766179 -1.9766179 -1.9745375 -1.9745375 -1.9732274 -1.9732274 -0.3164958 -0.3164958 -0.2213450 -0.2213450 0.2856620 0.2856620 0.3751432 0.3751432 0.4846939 0.4846939 0.5140038 0.5140038 0.5331877 0.5331877 0.5701929 0.5701929 0.6110057 0.6110057 0.7252977 0.7252977 0.9251544 0.9251544 0.9266760 0.9266760 0.9582265 0.9582265 1.1945633 1.1945633 1.3463515 1.3463515 1.3631454 1.3631454 1.5506946 1.5506946 1.6118477 1.6118477 1.6527268 1.6527268 1.7379701 1.7379701 1.8114943 1.8114943 1.9352408 1.9352408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07048 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252413 -5.7252413 -3.2448570 -3.2448570 -3.2396935 -3.2396935 -3.2142112 -3.2142112 -1.9874234 -1.9874234 -1.9838727 -1.9838727 -1.9833561 -1.9833561 -1.9815082 -1.9815082 -1.9778545 -1.9778545 -1.9778051 -1.9778051 -1.9772233 -1.9772233 -1.9766172 -1.9766172 -1.9745374 -1.9745374 -1.9732273 -1.9732273 -0.3164139 -0.3164139 -0.2212498 -0.2212498 0.2857358 0.2857358 0.3751550 0.3751550 0.4847349 0.4847349 0.5138014 0.5138014 0.5331904 0.5331904 0.5703762 0.5703762 0.6109832 0.6109832 0.7252872 0.7252872 0.9246908 0.9246908 0.9259489 0.9259489 0.9580957 0.9580957 1.1946177 1.1946177 1.3466695 1.3466695 1.3638991 1.3638991 1.5510398 1.5510398 1.6115425 1.6115425 1.6523584 1.6523584 1.7371546 1.7371546 1.8114065 1.8114065 1.9343337 1.9343337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07104 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252410 -5.7252410 -3.2448601 -3.2448601 -3.2396932 -3.2396932 -3.2142109 -3.2142109 -1.9874213 -1.9874213 -1.9838736 -1.9838736 -1.9833533 -1.9833533 -1.9815091 -1.9815091 -1.9778554 -1.9778554 -1.9778059 -1.9778059 -1.9772231 -1.9772231 -1.9766164 -1.9766164 -1.9745374 -1.9745374 -1.9732271 -1.9732271 -0.3163314 -0.3163314 -0.2211538 -0.2211538 0.2858101 0.2858101 0.3751667 0.3751667 0.4847760 0.4847760 0.5135992 0.5135992 0.5331930 0.5331930 0.5705587 0.5705587 0.6109607 0.6109607 0.7252764 0.7252764 0.9242209 0.9242209 0.9252205 0.9252205 0.9579691 0.9579691 1.1946717 1.1946717 1.3469718 1.3469718 1.3646721 1.3646721 1.5513770 1.5513770 1.6112340 1.6112340 1.6520009 1.6520009 1.7363426 1.7363426 1.8113155 1.8113155 1.9334280 1.9334280 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07159 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252408 -5.7252408 -3.2448633 -3.2448633 -3.2396928 -3.2396928 -3.2142107 -3.2142107 -1.9874192 -1.9874192 -1.9838745 -1.9838745 -1.9833505 -1.9833505 -1.9815099 -1.9815099 -1.9778564 -1.9778564 -1.9778067 -1.9778067 -1.9772229 -1.9772229 -1.9766156 -1.9766156 -1.9745374 -1.9745374 -1.9732270 -1.9732270 -0.3162483 -0.3162483 -0.2210572 -0.2210572 0.2858849 0.2858849 0.3751784 0.3751784 0.4848174 0.4848174 0.5133973 0.5133973 0.5331956 0.5331956 0.5707404 0.5707404 0.6109383 0.6109383 0.7252655 0.7252655 0.9237446 0.9237446 0.9244908 0.9244908 0.9578464 0.9578464 1.1947254 1.1947254 1.3472594 1.3472594 1.3654631 1.3654631 1.5517057 1.5517057 1.6109222 1.6109222 1.6516549 1.6516549 1.7355342 1.7355342 1.8112211 1.8112211 1.9325238 1.9325238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07214 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252405 -5.7252405 -3.2448665 -3.2448665 -3.2396925 -3.2396925 -3.2142104 -3.2142104 -1.9874170 -1.9874170 -1.9838754 -1.9838754 -1.9833476 -1.9833476 -1.9815108 -1.9815108 -1.9778573 -1.9778573 -1.9778074 -1.9778074 -1.9772227 -1.9772227 -1.9766149 -1.9766149 -1.9745373 -1.9745373 -1.9732268 -1.9732268 -0.3161645 -0.3161645 -0.2209598 -0.2209598 0.2859603 0.2859603 0.3751901 0.3751901 0.4848590 0.4848590 0.5131957 0.5131957 0.5331982 0.5331982 0.5709212 0.5709212 0.6109158 0.6109158 0.7252545 0.7252545 0.9232622 0.9232622 0.9237598 0.9237598 0.9577275 0.9577275 1.1947788 1.1947788 1.3475337 1.3475337 1.3662709 1.3662709 1.5520256 1.5520256 1.6106070 1.6106070 1.6513207 1.6513207 1.7347294 1.7347294 1.8111234 1.8111234 1.9316213 1.9316213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07269 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252403 -5.7252403 -3.2448698 -3.2448698 -3.2396921 -3.2396921 -3.2142101 -3.2142101 -1.9874149 -1.9874149 -1.9838763 -1.9838763 -1.9833448 -1.9833448 -1.9815117 -1.9815117 -1.9778583 -1.9778583 -1.9778082 -1.9778082 -1.9772226 -1.9772226 -1.9766141 -1.9766141 -1.9745373 -1.9745373 -1.9732267 -1.9732267 -0.3160801 -0.3160801 -0.2208616 -0.2208616 0.2860362 0.2860362 0.3752017 0.3752017 0.4849008 0.4849008 0.5129944 0.5129944 0.5332008 0.5332008 0.5711012 0.5711012 0.6108933 0.6108933 0.7252432 0.7252432 0.9227738 0.9227738 0.9230277 0.9230277 0.9576125 0.9576125 1.1948318 1.1948318 1.3477957 1.3477957 1.3670943 1.3670943 1.5523364 1.5523364 1.6102885 1.6102885 1.6509986 1.6509986 1.7339281 1.7339281 1.8110224 1.8110224 1.9307204 1.9307204 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07324 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252400 -5.7252400 -3.2448730 -3.2448730 -3.2396918 -3.2396918 -3.2142098 -3.2142098 -1.9874127 -1.9874127 -1.9838772 -1.9838772 -1.9833419 -1.9833419 -1.9815125 -1.9815125 -1.9778593 -1.9778593 -1.9778090 -1.9778090 -1.9772224 -1.9772224 -1.9766133 -1.9766133 -1.9745372 -1.9745372 -1.9732265 -1.9732265 -0.3159951 -0.3159951 -0.2207627 -0.2207627 0.2861127 0.2861127 0.3752133 0.3752133 0.4849429 0.4849429 0.5127934 0.5127934 0.5332033 0.5332033 0.5712804 0.5712804 0.6108709 0.6108709 0.7252318 0.7252318 0.9222793 0.9222793 0.9222945 0.9222945 0.9575013 0.9575013 1.1948844 1.1948844 1.3480463 1.3480463 1.3679323 1.3679323 1.5526375 1.5526375 1.6099667 1.6099667 1.6506891 1.6506891 1.7331305 1.7331305 1.8109181 1.8109181 1.9298213 1.9298213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07379 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252398 -5.7252398 -3.2448763 -3.2448763 -3.2396914 -3.2396914 -3.2142095 -3.2142095 -1.9874106 -1.9874106 -1.9838781 -1.9838781 -1.9833390 -1.9833390 -1.9815134 -1.9815134 -1.9778602 -1.9778602 -1.9778098 -1.9778098 -1.9772222 -1.9772222 -1.9766125 -1.9766125 -1.9745372 -1.9745372 -1.9732264 -1.9732264 -0.3159094 -0.3159094 -0.2206631 -0.2206631 0.2861897 0.2861897 0.3752248 0.3752248 0.4849852 0.4849852 0.5125926 0.5125926 0.5332058 0.5332058 0.5714587 0.5714587 0.6108485 0.6108485 0.7252202 0.7252202 0.9215602 0.9215602 0.9217790 0.9217790 0.9573937 0.9573937 1.1949367 1.1949367 1.3482866 1.3482866 1.3687837 1.3687837 1.5529287 1.5529287 1.6096416 1.6096416 1.6503925 1.6503925 1.7323365 1.7323365 1.8108104 1.8108104 1.9289240 1.9289240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07434 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252395 -5.7252395 -3.2448796 -3.2448796 -3.2396910 -3.2396910 -3.2142092 -3.2142092 -1.9874084 -1.9874084 -1.9838790 -1.9838790 -1.9833361 -1.9833361 -1.9815143 -1.9815143 -1.9778612 -1.9778612 -1.9778106 -1.9778106 -1.9772220 -1.9772220 -1.9766117 -1.9766117 -1.9745372 -1.9745372 -1.9732262 -1.9732262 -0.3158231 -0.3158231 -0.2205628 -0.2205628 0.2862673 0.2862673 0.3752363 0.3752363 0.4850277 0.4850277 0.5123922 0.5123922 0.5332084 0.5332084 0.5716361 0.5716361 0.6108261 0.6108261 0.7252084 0.7252084 0.9208249 0.9208249 0.9212730 0.9212730 0.9572896 0.9572896 1.1949886 1.1949886 1.3485174 1.3485174 1.3696477 1.3696477 1.5532097 1.5532097 1.6093131 1.6093131 1.6501092 1.6501092 1.7315461 1.7315461 1.8106994 1.8106994 1.9280286 1.9280286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07489 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252393 -5.7252393 -3.2448829 -3.2448829 -3.2396907 -3.2396907 -3.2142089 -3.2142089 -1.9874062 -1.9874062 -1.9838799 -1.9838799 -1.9833332 -1.9833332 -1.9815152 -1.9815152 -1.9778622 -1.9778622 -1.9778114 -1.9778114 -1.9772218 -1.9772218 -1.9766109 -1.9766109 -1.9745371 -1.9745371 -1.9732261 -1.9732261 -0.3157362 -0.3157362 -0.2204617 -0.2204617 0.2863454 0.2863454 0.3752477 0.3752477 0.4850704 0.4850704 0.5121920 0.5121920 0.5332109 0.5332109 0.5718126 0.5718126 0.6108038 0.6108038 0.7251965 0.7251965 0.9200887 0.9200887 0.9207614 0.9207614 0.9571891 0.9571891 1.1950401 1.1950401 1.3487397 1.3487397 1.3705234 1.3705234 1.5534799 1.5534799 1.6089813 1.6089813 1.6498397 1.6498397 1.7307594 1.7307594 1.8105851 1.8105851 1.9271352 1.9271352 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07544 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252390 -5.7252390 -3.2448863 -3.2448863 -3.2396903 -3.2396903 -3.2142086 -3.2142086 -1.9874040 -1.9874040 -1.9838809 -1.9838809 -1.9833302 -1.9833302 -1.9815161 -1.9815161 -1.9778632 -1.9778632 -1.9778122 -1.9778122 -1.9772216 -1.9772216 -1.9766101 -1.9766101 -1.9745371 -1.9745371 -1.9732259 -1.9732259 -0.3156486 -0.3156486 -0.2203598 -0.2203598 0.2864241 0.2864241 0.3752591 0.3752591 0.4851134 0.4851134 0.5119922 0.5119922 0.5332133 0.5332133 0.5719882 0.5719882 0.6107815 0.6107815 0.7251844 0.7251844 0.9193515 0.9193515 0.9202443 0.9202443 0.9570920 0.9570920 1.1950912 1.1950912 1.3489540 1.3489540 1.3714098 1.3714098 1.5537390 1.5537390 1.6086463 1.6086463 1.6495843 1.6495843 1.7299765 1.7299765 1.8104673 1.8104673 1.9262437 1.9262437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07599 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252387 -5.7252387 -3.2448896 -3.2448896 -3.2396900 -3.2396900 -3.2142083 -3.2142083 -1.9874017 -1.9874017 -1.9838818 -1.9838818 -1.9833273 -1.9833273 -1.9815170 -1.9815170 -1.9778642 -1.9778642 -1.9778130 -1.9778130 -1.9772214 -1.9772214 -1.9766093 -1.9766093 -1.9745370 -1.9745370 -1.9732257 -1.9732257 -0.3155604 -0.3155604 -0.2202572 -0.2202572 0.2865033 0.2865033 0.3752704 0.3752704 0.4851565 0.4851565 0.5117926 0.5117926 0.5332158 0.5332158 0.5721628 0.5721628 0.6107592 0.6107592 0.7251721 0.7251721 0.9186134 0.9186134 0.9197218 0.9197218 0.9569983 0.9569983 1.1951419 1.1951419 1.3491612 1.3491612 1.3723063 1.3723063 1.5539868 1.5539868 1.6083079 1.6083079 1.6493433 1.6493433 1.7291972 1.7291972 1.8103462 1.8103462 1.9253543 1.9253543 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07654 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252385 -5.7252385 -3.2448930 -3.2448930 -3.2396896 -3.2396896 -3.2142080 -3.2142080 -1.9873995 -1.9873995 -1.9838827 -1.9838827 -1.9833243 -1.9833243 -1.9815179 -1.9815179 -1.9778652 -1.9778652 -1.9778138 -1.9778138 -1.9772212 -1.9772212 -1.9766085 -1.9766085 -1.9745370 -1.9745370 -1.9732256 -1.9732256 -0.3154716 -0.3154716 -0.2201539 -0.2201539 0.2865830 0.2865830 0.3752817 0.3752817 0.4851999 0.4851999 0.5115934 0.5115934 0.5332182 0.5332182 0.5723365 0.5723365 0.6107370 0.6107370 0.7251596 0.7251596 0.9178745 0.9178745 0.9191941 0.9191941 0.9569078 0.9569078 1.1951922 1.1951922 1.3493619 1.3493619 1.3732121 1.3732121 1.5542227 1.5542227 1.6079663 1.6079663 1.6491173 1.6491173 1.7284216 1.7284216 1.8102218 1.8102218 1.9244671 1.9244671 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07709 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252382 -5.7252382 -3.2448964 -3.2448964 -3.2396892 -3.2396892 -3.2142077 -3.2142077 -1.9873972 -1.9873972 -1.9838837 -1.9838837 -1.9833212 -1.9833212 -1.9815188 -1.9815188 -1.9778662 -1.9778662 -1.9778146 -1.9778146 -1.9772210 -1.9772210 -1.9766077 -1.9766077 -1.9745369 -1.9745369 -1.9732254 -1.9732254 -0.3153821 -0.3153821 -0.2200499 -0.2200499 0.2866633 0.2866633 0.3752929 0.3752929 0.4852435 0.4852435 0.5113945 0.5113945 0.5332206 0.5332206 0.5725093 0.5725093 0.6107149 0.6107149 0.7251469 0.7251469 0.9171348 0.9171348 0.9186612 0.9186612 0.9568205 0.9568205 1.1952420 1.1952420 1.3495566 1.3495566 1.3741266 1.3741266 1.5544465 1.5544465 1.6076215 1.6076215 1.6489064 1.6489064 1.7276497 1.7276497 1.8100939 1.8100939 1.9235820 1.9235820 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07764 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252379 -5.7252379 -3.2448999 -3.2448999 -3.2396888 -3.2396888 -3.2142074 -3.2142074 -1.9873949 -1.9873949 -1.9838846 -1.9838846 -1.9833182 -1.9833182 -1.9815197 -1.9815197 -1.9778672 -1.9778672 -1.9778155 -1.9778155 -1.9772208 -1.9772208 -1.9766068 -1.9766068 -1.9745369 -1.9745369 -1.9732253 -1.9732253 -0.3152920 -0.3152920 -0.2199451 -0.2199451 0.2867442 0.2867442 0.3753040 0.3753040 0.4852873 0.4852873 0.5111958 0.5111958 0.5332230 0.5332230 0.5726810 0.5726810 0.6106928 0.6106928 0.7251340 0.7251340 0.9163945 0.9163945 0.9181232 0.9181232 0.9567363 0.9567363 1.1952915 1.1952915 1.3497459 1.3497459 1.3750491 1.3750491 1.5546577 1.5546577 1.6072734 1.6072734 1.6487111 1.6487111 1.7268816 1.7268816 1.8099627 1.8099627 1.9226990 1.9226990 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07819 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252377 -5.7252377 -3.2449033 -3.2449033 -3.2396885 -3.2396885 -3.2142071 -3.2142071 -1.9873926 -1.9873926 -1.9838856 -1.9838856 -1.9833151 -1.9833151 -1.9815207 -1.9815207 -1.9778683 -1.9778683 -1.9778163 -1.9778163 -1.9772206 -1.9772206 -1.9766060 -1.9766060 -1.9745369 -1.9745369 -1.9732251 -1.9732251 -0.3152013 -0.3152013 -0.2198395 -0.2198395 0.2868255 0.2868255 0.3753151 0.3753151 0.4853313 0.4853313 0.5109975 0.5109975 0.5332254 0.5332254 0.5728518 0.5728518 0.6106708 0.6106708 0.7251209 0.7251209 0.9156534 0.9156534 0.9175804 0.9175804 0.9566551 0.9566551 1.1953405 1.1953405 1.3499303 1.3499303 1.3759792 1.3759792 1.5548561 1.5548561 1.6069222 1.6069222 1.6485317 1.6485317 1.7261173 1.7261173 1.8098280 1.8098280 1.9218184 1.9218184 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07874 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252374 -5.7252374 -3.2449068 -3.2449068 -3.2396881 -3.2396881 -3.2142068 -3.2142068 -1.9873903 -1.9873903 -1.9838865 -1.9838865 -1.9833121 -1.9833121 -1.9815216 -1.9815216 -1.9778693 -1.9778693 -1.9778171 -1.9778171 -1.9772204 -1.9772204 -1.9766052 -1.9766052 -1.9745368 -1.9745368 -1.9732249 -1.9732249 -0.3151099 -0.3151099 -0.2197333 -0.2197333 0.2869074 0.2869074 0.3753261 0.3753261 0.4853755 0.4853755 0.5107996 0.5107996 0.5332277 0.5332277 0.5730216 0.5730216 0.6106489 0.6106489 0.7251076 0.7251076 0.9149117 0.9149117 0.9170327 0.9170327 0.9565769 0.9565769 1.1953890 1.1953890 1.3501102 1.3501102 1.3769162 1.3769162 1.5550413 1.5550413 1.6065677 1.6065677 1.6483686 1.6483686 1.7253566 1.7253566 1.8096900 1.8096900 1.9209401 1.9209401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07930 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252371 -5.7252371 -3.2449103 -3.2449103 -3.2396877 -3.2396877 -3.2142064 -3.2142064 -1.9873880 -1.9873880 -1.9838875 -1.9838875 -1.9833090 -1.9833090 -1.9815225 -1.9815225 -1.9778703 -1.9778703 -1.9778180 -1.9778180 -1.9772202 -1.9772202 -1.9766043 -1.9766043 -1.9745368 -1.9745368 -1.9732248 -1.9732248 -0.3150179 -0.3150179 -0.2196262 -0.2196262 0.2869899 0.2869899 0.3753370 0.3753370 0.4854199 0.4854199 0.5106019 0.5106019 0.5332300 0.5332300 0.5731904 0.5731904 0.6106271 0.6106271 0.7250942 0.7250942 0.9141694 0.9141694 0.9164803 0.9164803 0.9565015 0.9565015 1.1954372 1.1954372 1.3502859 1.3502859 1.3778597 1.3778597 1.5552131 1.5552131 1.6062101 1.6062101 1.6482222 1.6482222 1.7245998 1.7245998 1.8095485 1.8095485 1.9200641 1.9200641 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07985 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252368 -5.7252368 -3.2449138 -3.2449138 -3.2396873 -3.2396873 -3.2142061 -3.2142061 -1.9873856 -1.9873856 -1.9838885 -1.9838885 -1.9833059 -1.9833059 -1.9815235 -1.9815235 -1.9778714 -1.9778714 -1.9778188 -1.9778188 -1.9772200 -1.9772200 -1.9766035 -1.9766035 -1.9745367 -1.9745367 -1.9732246 -1.9732246 -0.3149253 -0.3149253 -0.2195185 -0.2195185 0.2870729 0.2870729 0.3753478 0.3753478 0.4854645 0.4854645 0.5104046 0.5104046 0.5332323 0.5332323 0.5733581 0.5733581 0.6106053 0.6106053 0.7250805 0.7250805 0.9134265 0.9134265 0.9159233 0.9159233 0.9564290 0.9564290 1.1954848 1.1954848 1.3504579 1.3504579 1.3788093 1.3788093 1.5553709 1.5553709 1.6058494 1.6058494 1.6480926 1.6480926 1.7238467 1.7238467 1.8094037 1.8094037 1.9191905 1.9191905 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08040 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252365 -5.7252365 -3.2449165 -3.2449165 -3.2396868 -3.2396868 -3.2142058 -3.2142058 -1.9873683 -1.9873683 -1.9838877 -1.9838877 -1.9832726 -1.9832726 -1.9815206 -1.9815206 -1.9778647 -1.9778647 -1.9778071 -1.9778071 -1.9772192 -1.9772192 -1.9765979 -1.9765979 -1.9745364 -1.9745364 -1.9732242 -1.9732242 -0.3148321 -0.3148321 -0.2194100 -0.2194100 0.2871567 0.2871567 0.3753588 0.3753588 0.4855143 0.4855143 0.5102099 0.5102099 0.5332359 0.5332359 0.5735255 0.5735255 0.6105858 0.6105858 0.7250674 0.7250674 0.9126839 0.9126839 0.9153634 0.9153634 0.9563593 0.9563593 1.1955334 1.1955334 1.3506268 1.3506268 1.3797677 1.3797677 1.5555153 1.5555153 1.6054874 1.6054874 1.6479851 1.6479851 1.7230978 1.7230978 1.8092562 1.8092562 1.9183233 1.9183233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08095 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252363 -5.7252363 -3.2449201 -3.2449201 -3.2396865 -3.2396865 -3.2142055 -3.2142055 -1.9873660 -1.9873660 -1.9838887 -1.9838887 -1.9832695 -1.9832695 -1.9815215 -1.9815215 -1.9778658 -1.9778658 -1.9778080 -1.9778080 -1.9772190 -1.9772190 -1.9765971 -1.9765971 -1.9745364 -1.9745364 -1.9732240 -1.9732240 -0.3147382 -0.3147382 -0.2193008 -0.2193008 0.2872407 0.2872407 0.3753694 0.3753694 0.4855592 0.4855592 0.5100132 0.5100132 0.5332381 0.5332381 0.5736911 0.5736911 0.6105643 0.6105643 0.7250533 0.7250533 0.9119402 0.9119402 0.9147975 0.9147975 0.9562922 0.9562922 1.1955801 1.1955801 1.3507923 1.3507923 1.3807283 1.3807283 1.5556446 1.5556446 1.6051205 1.6051205 1.6478903 1.6478903 1.7223523 1.7223523 1.8091045 1.8091045 1.9174546 1.9174546 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08150 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252360 -5.7252360 -3.2449237 -3.2449237 -3.2396861 -3.2396861 -3.2142051 -3.2142051 -1.9873636 -1.9873636 -1.9838897 -1.9838897 -1.9832664 -1.9832664 -1.9815225 -1.9815225 -1.9778669 -1.9778669 -1.9778089 -1.9778089 -1.9772188 -1.9772188 -1.9765962 -1.9765962 -1.9745363 -1.9745363 -1.9732239 -1.9732239 -0.3146437 -0.3146437 -0.2191908 -0.2191908 0.2873253 0.2873253 0.3753800 0.3753800 0.4856044 0.4856044 0.5098168 0.5098168 0.5332403 0.5332403 0.5738556 0.5738556 0.6105429 0.6105429 0.7250390 0.7250390 0.9111960 0.9111960 0.9142274 0.9142274 0.9562276 0.9562276 1.1956264 1.1956264 1.3509549 1.3509549 1.3816939 1.3816939 1.5557592 1.5557592 1.6047505 1.6047505 1.6478134 1.6478134 1.7216105 1.7216105 1.8089494 1.8089494 1.9165885 1.9165885 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08205 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252357 -5.7252357 -3.2449273 -3.2449273 -3.2396857 -3.2396857 -3.2142048 -3.2142048 -1.9873612 -1.9873612 -1.9838907 -1.9838907 -1.9832633 -1.9832633 -1.9815235 -1.9815235 -1.9778680 -1.9778680 -1.9778098 -1.9778098 -1.9772186 -1.9772186 -1.9765953 -1.9765953 -1.9745362 -1.9745362 -1.9732237 -1.9732237 -0.3145485 -0.3145485 -0.2190801 -0.2190801 0.2874105 0.2874105 0.3753904 0.3753904 0.4856497 0.4856497 0.5096208 0.5096208 0.5332425 0.5332425 0.5740190 0.5740190 0.6105215 0.6105215 0.7250245 0.7250245 0.9104514 0.9104514 0.9136531 0.9136531 0.9561656 0.9561656 1.1956721 1.1956721 1.3511148 1.3511148 1.3826641 1.3826641 1.5558589 1.5558589 1.6043776 1.6043776 1.6477545 1.6477545 1.7208725 1.7208725 1.8087909 1.8087909 1.9157250 1.9157250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08260 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252354 -5.7252354 -3.2449309 -3.2449309 -3.2396853 -3.2396853 -3.2142045 -3.2142045 -1.9873589 -1.9873589 -1.9838917 -1.9838917 -1.9832601 -1.9832601 -1.9815245 -1.9815245 -1.9778691 -1.9778691 -1.9778107 -1.9778107 -1.9772184 -1.9772184 -1.9765944 -1.9765944 -1.9745362 -1.9745362 -1.9732235 -1.9732235 -0.3144528 -0.3144528 -0.2189687 -0.2189687 0.2874961 0.2874961 0.3754008 0.3754008 0.4856953 0.4856953 0.5094251 0.5094251 0.5332446 0.5332446 0.5741813 0.5741813 0.6105004 0.6105004 0.7250097 0.7250097 0.9097066 0.9097066 0.9130747 0.9130747 0.9561060 0.9561060 1.1957174 1.1957174 1.3512724 1.3512724 1.3836385 1.3836385 1.5559434 1.5559434 1.6040017 1.6040017 1.6477139 1.6477139 1.7201383 1.7201383 1.8086289 1.8086289 1.9148640 1.9148640 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08315 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252351 -5.7252351 -3.2449346 -3.2449346 -3.2396849 -3.2396849 -3.2142042 -3.2142042 -1.9873565 -1.9873565 -1.9838927 -1.9838927 -1.9832570 -1.9832570 -1.9815254 -1.9815254 -1.9778702 -1.9778702 -1.9778117 -1.9778117 -1.9772181 -1.9772181 -1.9765936 -1.9765936 -1.9745361 -1.9745361 -1.9732234 -1.9732234 -0.3143564 -0.3143564 -0.2188565 -0.2188565 0.2875823 0.2875823 0.3754111 0.3754111 0.4857410 0.4857410 0.5092298 0.5092298 0.5332467 0.5332467 0.5743425 0.5743425 0.6104793 0.6104793 0.7249948 0.7249948 0.9089614 0.9089614 0.9124923 0.9124923 0.9560488 0.9560488 1.1957622 1.1957622 1.3514278 1.3514278 1.3846171 1.3846171 1.5560125 1.5560125 1.6036229 1.6036229 1.6476918 1.6476918 1.7194078 1.7194078 1.8084635 1.8084635 1.9140057 1.9140057 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08370 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252349 -5.7252349 -3.2449383 -3.2449383 -3.2396845 -3.2396845 -3.2142038 -3.2142038 -1.9873540 -1.9873540 -1.9838937 -1.9838937 -1.9832538 -1.9832538 -1.9815264 -1.9815264 -1.9778714 -1.9778714 -1.9778126 -1.9778126 -1.9772179 -1.9772179 -1.9765927 -1.9765927 -1.9745361 -1.9745361 -1.9732232 -1.9732232 -0.3142593 -0.3142593 -0.2187436 -0.2187436 0.2876690 0.2876690 0.3754212 0.3754212 0.4857869 0.4857869 0.5090348 0.5090348 0.5332487 0.5332487 0.5745025 0.5745025 0.6104584 0.6104584 0.7249796 0.7249796 0.9082161 0.9082161 0.9119061 0.9119061 0.9559939 0.9559939 1.1958065 1.1958065 1.3515811 1.3515811 1.3855993 1.3855993 1.5560660 1.5560660 1.6032412 1.6032412 1.6476885 1.6476885 1.7186811 1.7186811 1.8082947 1.8082947 1.9131502 1.9131502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08425 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252346 -5.7252346 -3.2449420 -3.2449420 -3.2396841 -3.2396841 -3.2142035 -3.2142035 -1.9873516 -1.9873516 -1.9838947 -1.9838947 -1.9832505 -1.9832505 -1.9815274 -1.9815274 -1.9778725 -1.9778725 -1.9778135 -1.9778135 -1.9772177 -1.9772177 -1.9765918 -1.9765918 -1.9745360 -1.9745360 -1.9732230 -1.9732230 -0.3141617 -0.3141617 -0.2186300 -0.2186300 0.2877563 0.2877563 0.3754313 0.3754313 0.4858329 0.4858329 0.5088401 0.5088401 0.5332508 0.5332508 0.5746613 0.5746613 0.6104376 0.6104376 0.7249642 0.7249642 0.9074705 0.9074705 0.9113161 0.9113161 0.9559413 0.9559413 1.1958502 1.1958502 1.3517327 1.3517327 1.3865851 1.3865851 1.5561037 1.5561037 1.6028566 1.6028566 1.6477040 1.6477040 1.7179582 1.7179582 1.8081225 1.8081225 1.9122973 1.9122973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08480 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252343 -5.7252343 -3.2449457 -3.2449457 -3.2396837 -3.2396837 -3.2142032 -3.2142032 -1.9873491 -1.9873491 -1.9838957 -1.9838957 -1.9832473 -1.9832473 -1.9815284 -1.9815284 -1.9778736 -1.9778736 -1.9778144 -1.9778144 -1.9772175 -1.9772175 -1.9765909 -1.9765909 -1.9745360 -1.9745360 -1.9732228 -1.9732228 -0.3140634 -0.3140634 -0.2185156 -0.2185156 0.2878441 0.2878441 0.3754412 0.3754412 0.4858792 0.4858792 0.5086458 0.5086458 0.5332528 0.5332528 0.5748190 0.5748190 0.6104170 0.6104170 0.7249486 0.7249486 0.9067248 0.9067248 0.9107224 0.9107224 0.9558908 0.9558908 1.1958935 1.1958935 1.3518825 1.3518825 1.3875742 1.3875742 1.5561255 1.5561255 1.6024693 1.6024693 1.6477387 1.6477387 1.7172390 1.7172390 1.8079468 1.8079468 1.9114472 1.9114472 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08535 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252340 -5.7252340 -3.2449495 -3.2449495 -3.2396833 -3.2396833 -3.2142028 -3.2142028 -1.9873467 -1.9873467 -1.9838968 -1.9838968 -1.9832441 -1.9832441 -1.9815294 -1.9815294 -1.9778748 -1.9778748 -1.9778154 -1.9778154 -1.9772172 -1.9772172 -1.9765900 -1.9765900 -1.9745359 -1.9745359 -1.9732227 -1.9732227 -0.3139645 -0.3139645 -0.2184005 -0.2184005 0.2879324 0.2879324 0.3754510 0.3754510 0.4859256 0.4859256 0.5084518 0.5084518 0.5332547 0.5332547 0.5749755 0.5749755 0.6103966 0.6103966 0.7249327 0.7249327 0.9059790 0.9059790 0.9101251 0.9101251 0.9558425 0.9558425 1.1959362 1.1959362 1.3520309 1.3520309 1.3885663 1.3885663 1.5561312 1.5561312 1.6020792 1.6020792 1.6477925 1.6477925 1.7165236 1.7165236 1.8077677 1.8077677 1.9105999 1.9105999 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08590 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252337 -5.7252337 -3.2449532 -3.2449532 -3.2396829 -3.2396829 -3.2142025 -3.2142025 -1.9873442 -1.9873442 -1.9838978 -1.9838978 -1.9832408 -1.9832408 -1.9815304 -1.9815304 -1.9778759 -1.9778759 -1.9778163 -1.9778163 -1.9772170 -1.9772170 -1.9765891 -1.9765891 -1.9745359 -1.9745359 -1.9732225 -1.9732225 -0.3138649 -0.3138649 -0.2182846 -0.2182846 0.2880212 0.2880212 0.3754607 0.3754607 0.4859721 0.4859721 0.5082583 0.5082583 0.5332566 0.5332566 0.5751307 0.5751307 0.6103763 0.6103763 0.7249166 0.7249166 0.9052332 0.9052332 0.9095243 0.9095243 0.9557963 0.9557963 1.1959784 1.1959784 1.3521778 1.3521778 1.3895612 1.3895612 1.5561207 1.5561207 1.6016864 1.6016864 1.6478657 1.6478657 1.7158119 1.7158119 1.8075852 1.8075852 1.9097554 1.9097554 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08645 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252334 -5.7252334 -3.2449570 -3.2449570 -3.2396824 -3.2396824 -3.2142022 -3.2142022 -1.9873417 -1.9873417 -1.9838988 -1.9838988 -1.9832375 -1.9832375 -1.9815314 -1.9815314 -1.9778771 -1.9778771 -1.9778173 -1.9778173 -1.9772168 -1.9772168 -1.9765881 -1.9765881 -1.9745358 -1.9745358 -1.9732223 -1.9732223 -0.3137648 -0.3137648 -0.2181681 -0.2181681 0.2881106 0.2881106 0.3754703 0.3754703 0.4860188 0.4860188 0.5080650 0.5080650 0.5332585 0.5332585 0.5752848 0.5752848 0.6103562 0.6103562 0.7249003 0.7249003 0.9044873 0.9044873 0.9089201 0.9089201 0.9557522 0.9557522 1.1960201 1.1960201 1.3523234 1.3523234 1.3905587 1.3905587 1.5560940 1.5560940 1.6012910 1.6012910 1.6479582 1.6479582 1.7151040 1.7151040 1.8073992 1.8073992 1.9089138 1.9089138 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08700 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252331 -5.7252331 -3.2449608 -3.2449608 -3.2396820 -3.2396820 -3.2142018 -3.2142018 -1.9873392 -1.9873392 -1.9838999 -1.9838999 -1.9832342 -1.9832342 -1.9815325 -1.9815325 -1.9778782 -1.9778782 -1.9778182 -1.9778182 -1.9772166 -1.9772166 -1.9765872 -1.9765872 -1.9745357 -1.9745357 -1.9732221 -1.9732221 -0.3136640 -0.3136640 -0.2180507 -0.2180507 0.2882005 0.2882005 0.3754797 0.3754797 0.4860657 0.4860657 0.5078721 0.5078721 0.5332604 0.5332604 0.5754375 0.5754375 0.6103363 0.6103363 0.7248837 0.7248837 0.9037415 0.9037415 0.9083125 0.9083125 0.9557099 0.9557099 1.1960612 1.1960612 1.3524678 1.3524678 1.3915587 1.3915587 1.5560509 1.5560509 1.6008930 1.6008930 1.6480703 1.6480703 1.7143997 1.7143997 1.8072098 1.8072098 1.9080752 1.9080752 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08756 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252328 -5.7252328 -3.2449647 -3.2449647 -3.2396816 -3.2396816 -3.2142015 -3.2142015 -1.9873367 -1.9873367 -1.9839009 -1.9839009 -1.9832309 -1.9832309 -1.9815335 -1.9815335 -1.9778794 -1.9778794 -1.9778192 -1.9778192 -1.9772163 -1.9772163 -1.9765863 -1.9765863 -1.9745357 -1.9745357 -1.9732219 -1.9732219 -0.3135626 -0.3135626 -0.2179327 -0.2179327 0.2882909 0.2882909 0.3754890 0.3754890 0.4861128 0.4861128 0.5076796 0.5076796 0.5332622 0.5332622 0.5755890 0.5755890 0.6103165 0.6103165 0.7248668 0.7248668 0.9029957 0.9029957 0.9077017 0.9077017 0.9556697 0.9556697 1.1961018 1.1961018 1.3526111 1.3526111 1.3925608 1.3925608 1.5559914 1.5559914 1.6004925 1.6004925 1.6482019 1.6482019 1.7136992 1.7136992 1.8070170 1.8070170 1.9072394 1.9072394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08811 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252325 -5.7252325 -3.2449685 -3.2449685 -3.2396812 -3.2396812 -3.2142011 -3.2142011 -1.9873341 -1.9873341 -1.9839020 -1.9839020 -1.9832275 -1.9832275 -1.9815345 -1.9815345 -1.9778805 -1.9778805 -1.9778201 -1.9778201 -1.9772161 -1.9772161 -1.9765854 -1.9765854 -1.9745356 -1.9745356 -1.9732217 -1.9732217 -0.3134605 -0.3134605 -0.2178139 -0.2178139 0.2883819 0.2883819 0.3754982 0.3754982 0.4861600 0.4861600 0.5074875 0.5074875 0.5332640 0.5332640 0.5757392 0.5757392 0.6102970 0.6102970 0.7248498 0.7248498 0.9022501 0.9022501 0.9070878 0.9070878 0.9556312 0.9556312 1.1961418 1.1961418 1.3527534 1.3527534 1.3935650 1.3935650 1.5559155 1.5559155 1.6000895 1.6000895 1.6483531 1.6483531 1.7130024 1.7130024 1.8068207 1.8068207 1.9064067 1.9064067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08866 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252322 -5.7252322 -3.2449724 -3.2449724 -3.2396808 -3.2396808 -3.2142008 -3.2142008 -1.9873316 -1.9873316 -1.9839031 -1.9839031 -1.9832241 -1.9832241 -1.9815355 -1.9815355 -1.9778817 -1.9778817 -1.9778211 -1.9778211 -1.9772158 -1.9772158 -1.9765844 -1.9765844 -1.9745355 -1.9745355 -1.9732216 -1.9732216 -0.3133578 -0.3133578 -0.2176944 -0.2176944 0.2884733 0.2884733 0.3755072 0.3755072 0.4862073 0.4862073 0.5072957 0.5072957 0.5332657 0.5332657 0.5758881 0.5758881 0.6102777 0.6102777 0.7248324 0.7248324 0.9015046 0.9015046 0.9064708 0.9064708 0.9555946 0.9555946 1.1961812 1.1961812 1.3528948 1.3528948 1.3945711 1.3945711 1.5558232 1.5558232 1.5996842 1.5996842 1.6485238 1.6485238 1.7123092 1.7123092 1.8066210 1.8066210 1.9055769 1.9055769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08921 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252319 -5.7252319 -3.2449763 -3.2449763 -3.2396803 -3.2396803 -3.2142004 -3.2142004 -1.9873290 -1.9873290 -1.9839041 -1.9839041 -1.9832207 -1.9832207 -1.9815366 -1.9815366 -1.9778829 -1.9778829 -1.9778221 -1.9778221 -1.9772156 -1.9772156 -1.9765835 -1.9765835 -1.9745355 -1.9745355 -1.9732214 -1.9732214 -0.3132545 -0.3132545 -0.2175741 -0.2175741 0.2885653 0.2885653 0.3755161 0.3755161 0.4862548 0.4862548 0.5071043 0.5071043 0.5332674 0.5332674 0.5760357 0.5760357 0.6102586 0.6102586 0.7248148 0.7248148 0.9007592 0.9007592 0.9058508 0.9058508 0.9555598 0.9555598 1.1962201 1.1962201 1.3530354 1.3530354 1.3955789 1.3955789 1.5557145 1.5557145 1.5992765 1.5992765 1.6487140 1.6487140 1.7116197 1.7116197 1.8064179 1.8064179 1.9047503 1.9047503 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08976 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252316 -5.7252316 -3.2449802 -3.2449802 -3.2396799 -3.2396799 -3.2142001 -3.2142001 -1.9873264 -1.9873264 -1.9839052 -1.9839052 -1.9832173 -1.9832173 -1.9815376 -1.9815376 -1.9778841 -1.9778841 -1.9778230 -1.9778230 -1.9772154 -1.9772154 -1.9765825 -1.9765825 -1.9745354 -1.9745354 -1.9732212 -1.9732212 -0.3131506 -0.3131506 -0.2174531 -0.2174531 0.2886578 0.2886578 0.3755248 0.3755248 0.4863024 0.4863024 0.5069132 0.5069132 0.5332691 0.5332691 0.5761820 0.5761820 0.6102397 0.6102397 0.7247970 0.7247970 0.9000141 0.9000141 0.9052279 0.9052279 0.9555266 0.9555266 1.1962585 1.1962585 1.3531752 1.3531752 1.3965882 1.3965882 1.5555895 1.5555895 1.5988666 1.5988666 1.6489237 1.6489237 1.7109339 1.7109339 1.8062113 1.8062113 1.9039266 1.9039266 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09031 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252313 -5.7252313 -3.2449841 -3.2449841 -3.2396795 -3.2396795 -3.2141997 -3.2141997 -1.9873238 -1.9873238 -1.9839063 -1.9839063 -1.9832139 -1.9832139 -1.9815387 -1.9815387 -1.9778853 -1.9778853 -1.9778240 -1.9778240 -1.9772151 -1.9772151 -1.9765816 -1.9765816 -1.9745353 -1.9745353 -1.9732210 -1.9732210 -0.3130460 -0.3130460 -0.2173314 -0.2173314 0.2887509 0.2887509 0.3755334 0.3755334 0.4863502 0.4863502 0.5067226 0.5067226 0.5332707 0.5332707 0.5763269 0.5763269 0.6102210 0.6102210 0.7247789 0.7247789 0.8992693 0.8992693 0.9046021 0.9046021 0.9554952 0.9554952 1.1962962 1.1962962 1.3533143 1.3533143 1.3975988 1.3975988 1.5554482 1.5554482 1.5984545 1.5984545 1.6491528 1.6491528 1.7102516 1.7102516 1.8060014 1.8060014 1.9031061 1.9031061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09086 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252310 -5.7252310 -3.2449881 -3.2449881 -3.2396791 -3.2396791 -3.2141994 -3.2141994 -1.9873212 -1.9873212 -1.9839074 -1.9839074 -1.9832105 -1.9832105 -1.9815397 -1.9815397 -1.9778865 -1.9778865 -1.9778250 -1.9778250 -1.9772149 -1.9772149 -1.9765806 -1.9765806 -1.9745353 -1.9745353 -1.9732208 -1.9732208 -0.3129408 -0.3129408 -0.2172089 -0.2172089 0.2888444 0.2888444 0.3755419 0.3755419 0.4863981 0.4863981 0.5065323 0.5065323 0.5332723 0.5332723 0.5764704 0.5764704 0.6102026 0.6102026 0.7247605 0.7247605 0.8985248 0.8985248 0.9039736 0.9039736 0.9554654 0.9554654 1.1963334 1.1963334 1.3534528 1.3534528 1.3986107 1.3986107 1.5552907 1.5552907 1.5980403 1.5980403 1.6494013 1.6494013 1.7095730 1.7095730 1.8057880 1.8057880 1.9022888 1.9022888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09141 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252307 -5.7252307 -3.2449921 -3.2449921 -3.2396786 -3.2396786 -3.2141990 -3.2141990 -1.9873186 -1.9873186 -1.9839084 -1.9839084 -1.9832070 -1.9832070 -1.9815408 -1.9815408 -1.9778877 -1.9778877 -1.9778260 -1.9778260 -1.9772146 -1.9772146 -1.9765796 -1.9765796 -1.9745352 -1.9745352 -1.9732206 -1.9732206 -0.3128350 -0.3128350 -0.2170857 -0.2170857 0.2889385 0.2889385 0.3755501 0.3755501 0.4864461 0.4864461 0.5063424 0.5063424 0.5332738 0.5332738 0.5766125 0.5766125 0.6101845 0.6101845 0.7247418 0.7247418 0.8977806 0.8977806 0.9033424 0.9033424 0.9554371 0.9554371 1.1963700 1.1963700 1.3535906 1.3535906 1.3996236 1.3996236 1.5551171 1.5551171 1.5976241 1.5976241 1.6496690 1.6496690 1.7088980 1.7088980 1.8055711 1.8055711 1.9014746 1.9014746 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09196 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252303 -5.7252303 -3.2449961 -3.2449961 -3.2396782 -3.2396782 -3.2141987 -3.2141987 -1.9873159 -1.9873159 -1.9839095 -1.9839095 -1.9832035 -1.9832035 -1.9815418 -1.9815418 -1.9778889 -1.9778889 -1.9778270 -1.9778270 -1.9772144 -1.9772144 -1.9765786 -1.9765786 -1.9745351 -1.9745351 -1.9732204 -1.9732204 -0.3127286 -0.3127286 -0.2169618 -0.2169618 0.2890331 0.2890331 0.3755582 0.3755582 0.4864943 0.4864943 0.5061529 0.5061529 0.5332753 0.5332753 0.5767532 0.5767532 0.6101666 0.6101666 0.7247229 0.7247229 0.8970369 0.8970369 0.9027086 0.9027086 0.9554104 0.9554104 1.1964060 1.1964060 1.3537279 1.3537279 1.4006373 1.4006373 1.5549276 1.5549276 1.5972060 1.5972060 1.6499557 1.6499557 1.7082265 1.7082265 1.8053509 1.8053509 1.9006636 1.9006636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09251 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252300 -5.7252300 -3.2450001 -3.2450001 -3.2396778 -3.2396778 -3.2141983 -3.2141983 -1.9873133 -1.9873133 -1.9839106 -1.9839106 -1.9832000 -1.9832000 -1.9815429 -1.9815429 -1.9778901 -1.9778901 -1.9778279 -1.9778279 -1.9772141 -1.9772141 -1.9765777 -1.9765777 -1.9745351 -1.9745351 -1.9732202 -1.9732202 -0.3126215 -0.3126215 -0.2168371 -0.2168371 0.2891282 0.2891282 0.3755662 0.3755662 0.4865426 0.4865426 0.5059637 0.5059637 0.5332768 0.5332768 0.5768925 0.5768925 0.6101489 0.6101489 0.7247037 0.7247037 0.8962935 0.8962935 0.9020722 0.9020722 0.9553853 0.9553853 1.1964414 1.1964414 1.3538647 1.3538647 1.4016518 1.4016518 1.5547223 1.5547223 1.5967860 1.5967860 1.6502614 1.6502614 1.7075586 1.7075586 1.8051273 1.8051273 1.8998559 1.8998559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09306 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252297 -5.7252297 -3.2450042 -3.2450042 -3.2396773 -3.2396773 -3.2141979 -3.2141979 -1.9873106 -1.9873106 -1.9839117 -1.9839117 -1.9831965 -1.9831965 -1.9815440 -1.9815440 -1.9778913 -1.9778913 -1.9778289 -1.9778289 -1.9772139 -1.9772139 -1.9765767 -1.9765767 -1.9745350 -1.9745350 -1.9732200 -1.9732200 -0.3125139 -0.3125139 -0.2167117 -0.2167117 0.2892238 0.2892238 0.3755739 0.3755739 0.4865910 0.4865910 0.5057750 0.5057750 0.5332782 0.5332782 0.5770303 0.5770303 0.6101315 0.6101315 0.7246842 0.7246842 0.8955506 0.8955506 0.9014334 0.9014334 0.9553615 0.9553615 1.1964762 1.1964762 1.3540011 1.3540011 1.4026669 1.4026669 1.5545013 1.5545013 1.5963643 1.5963643 1.6505858 1.6505858 1.7068941 1.7068941 1.8049002 1.8049002 1.8990515 1.8990515 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09361 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252294 -5.7252294 -3.2450082 -3.2450082 -3.2396769 -3.2396769 -3.2141976 -3.2141976 -1.9873079 -1.9873079 -1.9839128 -1.9839128 -1.9831929 -1.9831929 -1.9815450 -1.9815450 -1.9778925 -1.9778925 -1.9778299 -1.9778299 -1.9772136 -1.9772136 -1.9765757 -1.9765757 -1.9745349 -1.9745349 -1.9732198 -1.9732198 -0.3124055 -0.3124055 -0.2165856 -0.2165856 0.2893200 0.2893200 0.3755815 0.3755815 0.4866395 0.4866395 0.5055866 0.5055866 0.5332796 0.5332796 0.5771667 0.5771667 0.6101144 0.6101144 0.7246644 0.7246644 0.8948082 0.8948082 0.9007922 0.9007922 0.9553392 0.9553392 1.1965104 1.1965104 1.3541370 1.3541370 1.4036824 1.4036824 1.5542648 1.5542648 1.5959409 1.5959409 1.6509289 1.6509289 1.7062332 1.7062332 1.8046698 1.8046698 1.8982503 1.8982503 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09416 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252291 -5.7252291 -3.2450123 -3.2450123 -3.2396764 -3.2396764 -3.2141972 -3.2141972 -1.9873052 -1.9873052 -1.9839140 -1.9839140 -1.9831893 -1.9831893 -1.9815461 -1.9815461 -1.9778938 -1.9778938 -1.9778309 -1.9778309 -1.9772134 -1.9772134 -1.9765747 -1.9765747 -1.9745349 -1.9745349 -1.9732196 -1.9732196 -0.3122966 -0.3122966 -0.2164588 -0.2164588 0.2894166 0.2894166 0.3755889 0.3755889 0.4866881 0.4866881 0.5053987 0.5053987 0.5332809 0.5332809 0.5773016 0.5773016 0.6100976 0.6100976 0.7246443 0.7246443 0.8940664 0.8940664 0.9001487 0.9001487 0.9553183 0.9553183 1.1965439 1.1965439 1.3542726 1.3542726 1.4046982 1.4046982 1.5540131 1.5540131 1.5955160 1.5955160 1.6512903 1.6512903 1.7055757 1.7055757 1.8044359 1.8044359 1.8974525 1.8974525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09471 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252288 -5.7252288 -3.2450164 -3.2450164 -3.2396760 -3.2396760 -3.2141968 -3.2141968 -1.9873025 -1.9873025 -1.9839151 -1.9839151 -1.9831858 -1.9831858 -1.9815472 -1.9815472 -1.9778950 -1.9778950 -1.9778320 -1.9778320 -1.9772131 -1.9772131 -1.9765737 -1.9765737 -1.9745348 -1.9745348 -1.9732194 -1.9732194 -0.3121871 -0.3121871 -0.2163312 -0.2163312 0.2895138 0.2895138 0.3755961 0.3755961 0.4867369 0.4867369 0.5052111 0.5052111 0.5332821 0.5332821 0.5774350 0.5774350 0.6100811 0.6100811 0.7246240 0.7246240 0.8933251 0.8933251 0.8995029 0.8995029 0.9552988 0.9552988 1.1965769 1.1965769 1.3544078 1.3544078 1.4057141 1.4057141 1.5537464 1.5537464 1.5950896 1.5950896 1.6516699 1.6516699 1.7049216 1.7049216 1.8041987 1.8041987 1.8966581 1.8966581 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09526 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252284 -5.7252284 -3.2450206 -3.2450206 -3.2396755 -3.2396755 -3.2141965 -3.2141965 -1.9872997 -1.9872997 -1.9839162 -1.9839162 -1.9831822 -1.9831822 -1.9815483 -1.9815483 -1.9778963 -1.9778963 -1.9778330 -1.9778330 -1.9772128 -1.9772128 -1.9765727 -1.9765727 -1.9745347 -1.9745347 -1.9732192 -1.9732192 -0.3120769 -0.3120769 -0.2162028 -0.2162028 0.2896114 0.2896114 0.3756031 0.3756031 0.4867858 0.4867858 0.5050240 0.5050240 0.5332834 0.5332834 0.5775668 0.5775668 0.6100649 0.6100649 0.7246033 0.7246033 0.8925845 0.8925845 0.8988549 0.8988549 0.9552806 0.9552806 1.1966092 1.1966092 1.3545427 1.3545427 1.4067300 1.4067300 1.5534648 1.5534648 1.5946618 1.5946618 1.6520675 1.6520675 1.7042710 1.7042710 1.8039581 1.8039581 1.8958670 1.8958670 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09581 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252281 -5.7252281 -3.2450247 -3.2450247 -3.2396751 -3.2396751 -3.2141961 -3.2141961 -1.9872970 -1.9872970 -1.9839173 -1.9839173 -1.9831785 -1.9831785 -1.9815494 -1.9815494 -1.9778975 -1.9778975 -1.9778340 -1.9778340 -1.9772126 -1.9772126 -1.9765716 -1.9765716 -1.9745346 -1.9745346 -1.9732190 -1.9732190 -0.3119661 -0.3119661 -0.2160738 -0.2160738 0.2897096 0.2897096 0.3756100 0.3756100 0.4868347 0.4868347 0.5048372 0.5048372 0.5332846 0.5332846 0.5776971 0.5776971 0.6100490 0.6100490 0.7245823 0.7245823 0.8918445 0.8918445 0.8982048 0.8982048 0.9552636 0.9552636 1.1966409 1.1966409 1.3546773 1.3546773 1.4077457 1.4077457 1.5531686 1.5531686 1.5942328 1.5942328 1.6524827 1.6524827 1.7036237 1.7036237 1.8037141 1.8037141 1.8950794 1.8950794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09637 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252278 -5.7252278 -3.2450289 -3.2450289 -3.2396746 -3.2396746 -3.2141957 -3.2141957 -1.9872942 -1.9872942 -1.9839185 -1.9839185 -1.9831749 -1.9831749 -1.9815505 -1.9815505 -1.9778988 -1.9778988 -1.9778350 -1.9778350 -1.9772123 -1.9772123 -1.9765706 -1.9765706 -1.9745346 -1.9745346 -1.9732188 -1.9732188 -0.3118546 -0.3118546 -0.2159440 -0.2159440 0.2898083 0.2898083 0.3756166 0.3756166 0.4868838 0.4868838 0.5046509 0.5046509 0.5332857 0.5332857 0.5778259 0.5778259 0.6100334 0.6100334 0.7245611 0.7245611 0.8911052 0.8911052 0.8975526 0.8975526 0.9552479 0.9552479 1.1966719 1.1966719 1.3548117 1.3548117 1.4087611 1.4087611 1.5528581 1.5528581 1.5938027 1.5938027 1.6529154 1.6529154 1.7029798 1.7029798 1.8034668 1.8034668 1.8942953 1.8942953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09692 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252275 -5.7252275 -3.2450331 -3.2450331 -3.2396742 -3.2396742 -3.2141953 -3.2141953 -1.9872915 -1.9872915 -1.9839196 -1.9839196 -1.9831712 -1.9831712 -1.9815516 -1.9815516 -1.9779000 -1.9779000 -1.9778360 -1.9778360 -1.9772121 -1.9772121 -1.9765696 -1.9765696 -1.9745345 -1.9745345 -1.9732186 -1.9732186 -0.3117426 -0.3117426 -0.2158135 -0.2158135 0.2899075 0.2899075 0.3756230 0.3756230 0.4869329 0.4869329 0.5044649 0.5044649 0.5332868 0.5332868 0.5779531 0.5779531 0.6100182 0.6100182 0.7245395 0.7245395 0.8903666 0.8903666 0.8968984 0.8968984 0.9552335 0.9552335 1.1967024 1.1967024 1.3549458 1.3549458 1.4097760 1.4097760 1.5525334 1.5525334 1.5933715 1.5933715 1.6533653 1.6533653 1.7023392 1.7023392 1.8032160 1.8032160 1.8935146 1.8935146 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09747 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252271 -5.7252271 -3.2450373 -3.2450373 -3.2396737 -3.2396737 -3.2141949 -3.2141949 -1.9872887 -1.9872887 -1.9839208 -1.9839208 -1.9831675 -1.9831675 -1.9815527 -1.9815527 -1.9779013 -1.9779013 -1.9778371 -1.9778371 -1.9772118 -1.9772118 -1.9765686 -1.9765686 -1.9745344 -1.9745344 -1.9732184 -1.9732184 -0.3116299 -0.3116299 -0.2156822 -0.2156822 0.2900072 0.2900072 0.3756292 0.3756292 0.4869822 0.4869822 0.5042794 0.5042794 0.5332878 0.5332878 0.5780787 0.5780787 0.6100032 0.6100032 0.7245176 0.7245176 0.8896288 0.8896288 0.8962422 0.8962422 0.9552202 0.9552202 1.1967321 1.1967321 1.3550797 1.3550797 1.4107903 1.4107903 1.5521949 1.5521949 1.5929395 1.5929395 1.6538322 1.6538322 1.7017019 1.7017019 1.8029620 1.8029620 1.8927374 1.8927374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09802 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252268 -5.7252268 -3.2450415 -3.2450415 -3.2396732 -3.2396732 -3.2141946 -3.2141946 -1.9872859 -1.9872859 -1.9839219 -1.9839219 -1.9831638 -1.9831638 -1.9815538 -1.9815538 -1.9779026 -1.9779026 -1.9778381 -1.9778381 -1.9772115 -1.9772115 -1.9765675 -1.9765675 -1.9745343 -1.9745343 -1.9732182 -1.9732182 -0.3115166 -0.3115166 -0.2155502 -0.2155502 0.2901075 0.2901075 0.3756352 0.3756352 0.4870315 0.4870315 0.5040943 0.5040943 0.5332888 0.5332888 0.5782026 0.5782026 0.6099887 0.6099887 0.7244954 0.7244954 0.8888918 0.8888918 0.8955842 0.8955842 0.9552081 0.9552081 1.1967612 1.1967612 1.3552134 1.3552134 1.4118039 1.4118039 1.5518429 1.5518429 1.5925066 1.5925066 1.6543156 1.6543156 1.7010678 1.7010678 1.8027046 1.8027046 1.8919638 1.8919638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09857 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252265 -5.7252265 -3.2450458 -3.2450458 -3.2396728 -3.2396728 -3.2141942 -3.2141942 -1.9872831 -1.9872831 -1.9839231 -1.9839231 -1.9831601 -1.9831601 -1.9815549 -1.9815549 -1.9779038 -1.9779038 -1.9778391 -1.9778391 -1.9772113 -1.9772113 -1.9765665 -1.9765665 -1.9745343 -1.9745343 -1.9732180 -1.9732180 -0.3114027 -0.3114027 -0.2154175 -0.2154175 0.2902082 0.2902082 0.3756410 0.3756410 0.4870809 0.4870809 0.5039096 0.5039096 0.5332898 0.5332898 0.5783249 0.5783249 0.6099744 0.6099744 0.7244728 0.7244728 0.8881557 0.8881557 0.8949243 0.8949243 0.9551971 0.9551971 1.1967897 1.1967897 1.3553469 1.3553469 1.4128165 1.4128165 1.5514775 1.5514775 1.5920732 1.5920732 1.6548155 1.6548155 1.7004369 1.7004369 1.8024438 1.8024438 1.8911938 1.8911938 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09912 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252261 -5.7252261 -3.2450501 -3.2450501 -3.2396723 -3.2396723 -3.2141938 -3.2141938 -1.9872802 -1.9872802 -1.9839242 -1.9839242 -1.9831564 -1.9831564 -1.9815560 -1.9815560 -1.9779051 -1.9779051 -1.9778402 -1.9778402 -1.9772110 -1.9772110 -1.9765654 -1.9765654 -1.9745342 -1.9745342 -1.9732178 -1.9732178 -0.3112882 -0.3112882 -0.2152841 -0.2152841 0.2903094 0.2903094 0.3756466 0.3756466 0.4871304 0.4871304 0.5037253 0.5037253 0.5332907 0.5332907 0.5784456 0.5784456 0.6099606 0.6099606 0.7244499 0.7244499 0.8874204 0.8874204 0.8942627 0.8942627 0.9551872 0.9551872 1.1968175 1.1968175 1.3554802 1.3554802 1.4138280 1.4138280 1.5510992 1.5510992 1.5916392 1.5916392 1.6553314 1.6553314 1.6998092 1.6998092 1.8021798 1.8021798 1.8904274 1.8904274 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09967 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252258 -5.7252258 -3.2450544 -3.2450544 -3.2396718 -3.2396718 -3.2141934 -3.2141934 -1.9872774 -1.9872774 -1.9839254 -1.9839254 -1.9831526 -1.9831526 -1.9815572 -1.9815572 -1.9779064 -1.9779064 -1.9778412 -1.9778412 -1.9772107 -1.9772107 -1.9765644 -1.9765644 -1.9745341 -1.9745341 -1.9732176 -1.9732176 -0.3111730 -0.3111730 -0.2151499 -0.2151499 0.2904111 0.2904111 0.3756519 0.3756519 0.4871800 0.4871800 0.5035414 0.5035414 0.5332915 0.5332915 0.5785646 0.5785646 0.6099471 0.6099471 0.7244267 0.7244267 0.8866860 0.8866860 0.8935993 0.8935993 0.9551785 0.9551785 1.1968446 1.1968446 1.3556134 1.3556134 1.4148383 1.4148383 1.5507081 1.5507081 1.5912048 1.5912048 1.6558631 1.6558631 1.6991846 1.6991846 1.8019124 1.8019124 1.8896646 1.8896646 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10022 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252255 -5.7252255 -3.2450587 -3.2450587 -3.2396714 -3.2396714 -3.2141930 -3.2141930 -1.9872745 -1.9872745 -1.9839266 -1.9839266 -1.9831488 -1.9831488 -1.9815583 -1.9815583 -1.9779077 -1.9779077 -1.9778423 -1.9778423 -1.9772104 -1.9772104 -1.9765633 -1.9765633 -1.9745340 -1.9745340 -1.9732174 -1.9732174 -0.3110572 -0.3110572 -0.2150150 -0.2150150 0.2905134 0.2905134 0.3756570 0.3756570 0.4872296 0.4872296 0.5033580 0.5033580 0.5332923 0.5332923 0.5786819 0.5786819 0.6099339 0.6099339 0.7244032 0.7244032 0.8859525 0.8859525 0.8929344 0.8929344 0.9551707 0.9551707 1.1968711 1.1968711 1.3557465 1.3557465 1.4158472 1.4158472 1.5503046 1.5503046 1.5907702 1.5907702 1.6564103 1.6564103 1.6985632 1.6985632 1.8016417 1.8016417 1.8889055 1.8889055 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10077 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252251 -5.7252251 -3.2450630 -3.2450630 -3.2396709 -3.2396709 -3.2141926 -3.2141926 -1.9872716 -1.9872716 -1.9839277 -1.9839277 -1.9831450 -1.9831450 -1.9815594 -1.9815594 -1.9779090 -1.9779090 -1.9778433 -1.9778433 -1.9772101 -1.9772101 -1.9765622 -1.9765622 -1.9745339 -1.9745339 -1.9732171 -1.9732171 -0.3109408 -0.3109408 -0.2148794 -0.2148794 0.2906161 0.2906161 0.3756619 0.3756619 0.4872794 0.4872794 0.5031750 0.5031750 0.5332930 0.5332930 0.5787975 0.5787975 0.6099212 0.6099212 0.7243793 0.7243793 0.8852201 0.8852201 0.8922678 0.8922678 0.9551640 0.9551640 1.1968969 1.1968969 1.3558794 1.3558794 1.4168545 1.4168545 1.5498890 1.5498890 1.5903355 1.5903355 1.6569727 1.6569727 1.6979448 1.6979448 1.8013678 1.8013678 1.8881501 1.8881501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10132 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252248 -5.7252248 -3.2450674 -3.2450674 -3.2396704 -3.2396704 -3.2141922 -3.2141922 -1.9872688 -1.9872688 -1.9839289 -1.9839289 -1.9831412 -1.9831412 -1.9815606 -1.9815606 -1.9779103 -1.9779103 -1.9778444 -1.9778444 -1.9772099 -1.9772099 -1.9765612 -1.9765612 -1.9745338 -1.9745338 -1.9732169 -1.9732169 -0.3108238 -0.3108238 -0.2147430 -0.2147430 0.2907193 0.2907193 0.3756665 0.3756665 0.4873291 0.4873291 0.5029924 0.5029924 0.5332937 0.5332937 0.5789114 0.5789114 0.6099088 0.6099088 0.7243551 0.7243551 0.8844886 0.8844886 0.8915996 0.8915996 0.9551583 0.9551583 1.1969220 1.1969220 1.3560122 1.3560122 1.4178601 1.4178601 1.5494615 1.5494615 1.5899009 1.5899009 1.6575500 1.6575500 1.6973295 1.6973295 1.8010905 1.8010905 1.8873984 1.8873984 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10187 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252244 -5.7252244 -3.2450718 -3.2450718 -3.2396699 -3.2396699 -3.2141918 -3.2141918 -1.9872659 -1.9872659 -1.9839301 -1.9839301 -1.9831374 -1.9831374 -1.9815617 -1.9815617 -1.9779116 -1.9779116 -1.9778454 -1.9778454 -1.9772096 -1.9772096 -1.9765601 -1.9765601 -1.9745338 -1.9745338 -1.9732167 -1.9732167 -0.3107061 -0.3107061 -0.2146059 -0.2146059 0.2908231 0.2908231 0.3756709 0.3756709 0.4873790 0.4873790 0.5028102 0.5028102 0.5332944 0.5332944 0.5790235 0.5790235 0.6098969 0.6098969 0.7243305 0.7243305 0.8837583 0.8837583 0.8909300 0.8909300 0.9551536 0.9551536 1.1969464 1.1969464 1.3561449 1.3561449 1.4188638 1.4188638 1.5490224 1.5490224 1.5894665 1.5894665 1.6581418 1.6581418 1.6967171 1.6967171 1.8008100 1.8008100 1.8866504 1.8866504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10242 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252241 -5.7252241 -3.2450762 -3.2450762 -3.2396695 -3.2396695 -3.2141915 -3.2141915 -1.9872629 -1.9872629 -1.9839313 -1.9839313 -1.9831335 -1.9831335 -1.9815628 -1.9815628 -1.9779129 -1.9779129 -1.9778465 -1.9778465 -1.9772093 -1.9772093 -1.9765590 -1.9765590 -1.9745337 -1.9745337 -1.9732165 -1.9732165 -0.3105879 -0.3105879 -0.2144681 -0.2144681 0.2909273 0.2909273 0.3756750 0.3756750 0.4874288 0.4874288 0.5026285 0.5026285 0.5332949 0.5332949 0.5791338 0.5791338 0.6098853 0.6098853 0.7243055 0.7243055 0.8830290 0.8830290 0.8902589 0.8902589 0.9551499 0.9551499 1.1969702 1.1969702 1.3562775 1.3562775 1.4198655 1.4198655 1.5485721 1.5485721 1.5890325 1.5890325 1.6587480 1.6587480 1.6961078 1.6961078 1.8005263 1.8005263 1.8859062 1.8859062 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10297 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252238 -5.7252238 -3.2450806 -3.2450806 -3.2396690 -3.2396690 -3.2141911 -3.2141911 -1.9872600 -1.9872600 -1.9839325 -1.9839325 -1.9831297 -1.9831297 -1.9815640 -1.9815640 -1.9779143 -1.9779143 -1.9778476 -1.9778476 -1.9772090 -1.9772090 -1.9765579 -1.9765579 -1.9745336 -1.9745336 -1.9732163 -1.9732163 -0.3104690 -0.3104690 -0.2143295 -0.2143295 0.2910320 0.2910320 0.3756789 0.3756789 0.4874788 0.4874788 0.5024472 0.5024472 0.5332955 0.5332955 0.5792424 0.5792424 0.6098742 0.6098742 0.7242802 0.7242802 0.8823008 0.8823008 0.8895865 0.8895865 0.9551471 0.9551471 1.1969932 1.1969932 1.3564100 1.3564100 1.4208649 1.4208649 1.5481108 1.5481108 1.5885990 1.5885990 1.6593681 1.6593681 1.6955013 1.6955013 1.8002393 1.8002393 1.8851658 1.8851658 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10352 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252234 -5.7252234 -3.2450850 -3.2450850 -3.2396685 -3.2396685 -3.2141907 -3.2141907 -1.9872571 -1.9872571 -1.9839337 -1.9839337 -1.9831258 -1.9831258 -1.9815652 -1.9815652 -1.9779156 -1.9779156 -1.9778486 -1.9778486 -1.9772087 -1.9772087 -1.9765568 -1.9765568 -1.9745335 -1.9745335 -1.9732161 -1.9732161 -0.3103495 -0.3103495 -0.2141902 -0.2141902 0.2911372 0.2911372 0.3756825 0.3756825 0.4875287 0.4875287 0.5022664 0.5022664 0.5332960 0.5332960 0.5793492 0.5793492 0.6098634 0.6098634 0.7242545 0.7242545 0.8815738 0.8815738 0.8889127 0.8889127 0.9551451 0.9551451 1.1970155 1.1970155 1.3565425 1.3565425 1.4218619 1.4218619 1.5476388 1.5476388 1.5881662 1.5881662 1.6600019 1.6600019 1.6948977 1.6948977 1.7999491 1.7999491 1.8844293 1.8844293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10407 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252231 -5.7252231 -3.2450895 -3.2450895 -3.2396680 -3.2396680 -3.2141903 -3.2141903 -1.9872541 -1.9872541 -1.9839349 -1.9839349 -1.9831219 -1.9831219 -1.9815663 -1.9815663 -1.9779169 -1.9779169 -1.9778497 -1.9778497 -1.9772084 -1.9772084 -1.9765557 -1.9765557 -1.9745334 -1.9745334 -1.9732158 -1.9732158 -0.3102294 -0.3102294 -0.2140502 -0.2140502 0.2912430 0.2912430 0.3756859 0.3756859 0.4875787 0.4875787 0.5020860 0.5020860 0.5332964 0.5332964 0.5794541 0.5794541 0.6098531 0.6098531 0.7242285 0.7242285 0.8808479 0.8808479 0.8882376 0.8882376 0.9551441 0.9551441 1.1970372 1.1970372 1.3566748 1.3566748 1.4228564 1.4228564 1.5471565 1.5471565 1.5877342 1.5877342 1.6606490 1.6606490 1.6942969 1.6942969 1.7996556 1.7996556 1.8836966 1.8836966 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10463 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252227 -5.7252227 -3.2450940 -3.2450940 -3.2396675 -3.2396675 -3.2141898 -3.2141898 -1.9872511 -1.9872511 -1.9839361 -1.9839361 -1.9831180 -1.9831180 -1.9815675 -1.9815675 -1.9779183 -1.9779183 -1.9778508 -1.9778508 -1.9772082 -1.9772082 -1.9765546 -1.9765546 -1.9745333 -1.9745333 -1.9732156 -1.9732156 -0.3101086 -0.3101086 -0.2139095 -0.2139095 0.2913492 0.2913492 0.3756890 0.3756890 0.4876288 0.4876288 0.5019060 0.5019060 0.5332968 0.5332968 0.5795572 0.5795572 0.6098433 0.6098433 0.7242020 0.7242020 0.8801233 0.8801233 0.8875613 0.8875613 0.9551440 0.9551440 1.1970581 1.1970581 1.3568071 1.3568071 1.4238481 1.4238481 1.5466640 1.5466640 1.5873034 1.5873034 1.6613093 1.6613093 1.6936990 1.6936990 1.7993590 1.7993590 1.8829678 1.8829678 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10518 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252224 -5.7252224 -3.2450985 -3.2450985 -3.2396670 -3.2396670 -3.2141894 -3.2141894 -1.9872482 -1.9872482 -1.9839373 -1.9839373 -1.9831140 -1.9831140 -1.9815686 -1.9815686 -1.9779196 -1.9779196 -1.9778519 -1.9778519 -1.9772079 -1.9772079 -1.9765535 -1.9765535 -1.9745332 -1.9745332 -1.9732154 -1.9732154 -0.3099873 -0.3099873 -0.2137680 -0.2137680 0.2914559 0.2914559 0.3756918 0.3756918 0.4876789 0.4876789 0.5017265 0.5017265 0.5332971 0.5332971 0.5796584 0.5796584 0.6098338 0.6098338 0.7241752 0.7241752 0.8794000 0.8794000 0.8868838 0.8868838 0.9551447 0.9551447 1.1970783 1.1970783 1.3569393 1.3569393 1.4248368 1.4248368 1.5461617 1.5461617 1.5868737 1.5868737 1.6619823 1.6619823 1.6931038 1.6931038 1.7990593 1.7990593 1.8822430 1.8822430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10573 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252220 -5.7252220 -3.2451030 -3.2451030 -3.2396665 -3.2396665 -3.2141890 -3.2141890 -1.9872452 -1.9872452 -1.9839385 -1.9839385 -1.9831100 -1.9831100 -1.9815698 -1.9815698 -1.9779209 -1.9779209 -1.9778530 -1.9778530 -1.9772076 -1.9772076 -1.9765524 -1.9765524 -1.9745332 -1.9745332 -1.9732152 -1.9732152 -0.3098653 -0.3098653 -0.2136258 -0.2136258 0.2915631 0.2915631 0.3756943 0.3756943 0.4877290 0.4877290 0.5015474 0.5015474 0.5332973 0.5332973 0.5797578 0.5797578 0.6098248 0.6098248 0.7241480 0.7241480 0.8786779 0.8786779 0.8862052 0.8862052 0.9551463 0.9551463 1.1970978 1.1970978 1.3570714 1.3570714 1.4258224 1.4258224 1.5456498 1.5456498 1.5864456 1.5864456 1.6626678 1.6626678 1.6925113 1.6925113 1.7987563 1.7987563 1.8815220 1.8815220 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10628 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252217 -5.7252217 -3.2451075 -3.2451075 -3.2396661 -3.2396661 -3.2141886 -3.2141886 -1.9872422 -1.9872422 -1.9839397 -1.9839397 -1.9831061 -1.9831061 -1.9815710 -1.9815710 -1.9779223 -1.9779223 -1.9778541 -1.9778541 -1.9772073 -1.9772073 -1.9765513 -1.9765513 -1.9745331 -1.9745331 -1.9732149 -1.9732149 -0.3097427 -0.3097427 -0.2134829 -0.2134829 0.2916707 0.2916707 0.3756966 0.3756966 0.4877791 0.4877791 0.5013688 0.5013688 0.5332975 0.5332975 0.5798553 0.5798553 0.6098163 0.6098163 0.7241204 0.7241204 0.8779572 0.8779572 0.8855255 0.8855255 0.9551487 0.9551487 1.1971165 1.1971165 1.3572035 1.3572035 1.4268046 1.4268046 1.5451287 1.5451287 1.5860190 1.5860190 1.6633655 1.6633655 1.6919215 1.6919215 1.7984503 1.7984503 1.8808050 1.8808050 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10683 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252213 -5.7252213 -3.2451121 -3.2451121 -3.2396656 -3.2396656 -3.2141882 -3.2141882 -1.9872391 -1.9872391 -1.9839410 -1.9839410 -1.9831021 -1.9831021 -1.9815722 -1.9815722 -1.9779237 -1.9779237 -1.9778552 -1.9778552 -1.9772070 -1.9772070 -1.9765501 -1.9765501 -1.9745330 -1.9745330 -1.9732147 -1.9732147 -0.3096195 -0.3096195 -0.2133393 -0.2133393 0.2917789 0.2917789 0.3756986 0.3756986 0.4878292 0.4878292 0.5011906 0.5011906 0.5332977 0.5332977 0.5799508 0.5799508 0.6098082 0.6098082 0.7240924 0.7240924 0.8772378 0.8772378 0.8848448 0.8848448 0.9551519 0.9551519 1.1971346 1.1971346 1.3573355 1.3573355 1.4277834 1.4277834 1.5445986 1.5445986 1.5855942 1.5855942 1.6640752 1.6640752 1.6913344 1.6913344 1.7981411 1.7981411 1.8800921 1.8800921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10738 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252209 -5.7252209 -3.2451167 -3.2451167 -3.2396651 -3.2396651 -3.2141878 -3.2141878 -1.9872361 -1.9872361 -1.9839422 -1.9839422 -1.9830981 -1.9830981 -1.9815734 -1.9815734 -1.9779250 -1.9779250 -1.9778563 -1.9778563 -1.9772067 -1.9772067 -1.9765490 -1.9765490 -1.9745329 -1.9745329 -1.9732145 -1.9732145 -0.3094957 -0.3094957 -0.2131949 -0.2131949 0.2918876 0.2918876 0.3757002 0.3757002 0.4878794 0.4878794 0.5010129 0.5010129 0.5332978 0.5332978 0.5800444 0.5800444 0.6098006 0.6098006 0.7240640 0.7240640 0.8765198 0.8765198 0.8841630 0.8841630 0.9551558 0.9551558 1.1971519 1.1971519 1.3574674 1.3574674 1.4287584 1.4287584 1.5440598 1.5440598 1.5851715 1.5851715 1.6647964 1.6647964 1.6907498 1.6907498 1.7978288 1.7978288 1.8793831 1.8793831 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10793 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252206 -5.7252206 -3.2451213 -3.2451213 -3.2396646 -3.2396646 -3.2141874 -3.2141874 -1.9872330 -1.9872330 -1.9839434 -1.9839434 -1.9830940 -1.9830940 -1.9815746 -1.9815746 -1.9779264 -1.9779264 -1.9778574 -1.9778574 -1.9772064 -1.9772064 -1.9765479 -1.9765479 -1.9745328 -1.9745328 -1.9732143 -1.9732143 -0.3093712 -0.3093712 -0.2130498 -0.2130498 0.2919967 0.2919967 0.3757016 0.3757016 0.4879295 0.4879295 0.5008356 0.5008356 0.5332978 0.5332978 0.5801361 0.5801361 0.6097935 0.6097935 0.7240352 0.7240352 0.8758033 0.8758033 0.8834803 0.8834803 0.9551606 0.9551606 1.1971684 1.1971684 1.3575993 1.3575993 1.4297294 1.4297294 1.5435124 1.5435124 1.5847510 1.5847510 1.6655290 1.6655290 1.6901678 1.6901678 1.7975135 1.7975135 1.8786782 1.8786782 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10848 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252202 -5.7252202 -3.2451259 -3.2451259 -3.2396640 -3.2396640 -3.2141870 -3.2141870 -1.9872300 -1.9872300 -1.9839447 -1.9839447 -1.9830900 -1.9830900 -1.9815758 -1.9815758 -1.9779278 -1.9779278 -1.9778585 -1.9778585 -1.9772061 -1.9772061 -1.9765467 -1.9765467 -1.9745327 -1.9745327 -1.9732140 -1.9732140 -0.3092461 -0.3092461 -0.2129040 -0.2129040 0.2921063 0.2921063 0.3757027 0.3757027 0.4879797 0.4879797 0.5006588 0.5006588 0.5332978 0.5332978 0.5802258 0.5802258 0.6097868 0.6097868 0.7240060 0.7240060 0.8750882 0.8750882 0.8827967 0.8827967 0.9551660 0.9551660 1.1971843 1.1971843 1.3577311 1.3577311 1.4306963 1.4306963 1.5429569 1.5429569 1.5843330 1.5843330 1.6662727 1.6662727 1.6895884 1.6895884 1.7971951 1.7971951 1.8779774 1.8779774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10903 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252199 -5.7252199 -3.2451305 -3.2451305 -3.2396635 -3.2396635 -3.2141866 -3.2141866 -1.9872269 -1.9872269 -1.9839459 -1.9839459 -1.9830859 -1.9830859 -1.9815770 -1.9815770 -1.9779292 -1.9779292 -1.9778596 -1.9778596 -1.9772058 -1.9772058 -1.9765456 -1.9765456 -1.9745326 -1.9745326 -1.9732138 -1.9732138 -0.3091205 -0.3091205 -0.2127574 -0.2127574 0.2922164 0.2922164 0.3757034 0.3757034 0.4880298 0.4880298 0.5004825 0.5004825 0.5332978 0.5332978 0.5803135 0.5803135 0.6097806 0.6097806 0.7239763 0.7239763 0.8743746 0.8743746 0.8821123 0.8821123 0.9551722 0.9551722 1.1971993 1.1971993 1.3578628 1.3578628 1.4316588 1.4316588 1.5423934 1.5423934 1.5839176 1.5839176 1.6670273 1.6670273 1.6890114 1.6890114 1.7968737 1.7968737 1.8772806 1.8772806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10958 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252196 -5.7252196 -3.2451358 -3.2451358 -3.2396635 -3.2396635 -3.2141864 -3.2141864 -1.9872289 -1.9872289 -1.9839577 -1.9839577 -1.9830830 -1.9830830 -1.9816049 -1.9816049 -1.9779435 -1.9779435 -1.9778625 -1.9778625 -1.9772114 -1.9772114 -1.9765549 -1.9765549 -1.9745406 -1.9745406 -1.9732182 -1.9732182 -0.3089943 -0.3089943 -0.2126102 -0.2126102 0.2923268 0.2923268 0.3757037 0.3757037 0.4880794 0.4880794 0.5003022 0.5003022 0.5332959 0.5332959 0.5803990 0.5803990 0.6097665 0.6097665 0.7239451 0.7239451 0.8736610 0.8736610 0.8814270 0.8814270 0.9551773 0.9551773 1.1972136 1.1972136 1.3579930 1.3579930 1.4326166 1.4326166 1.5418211 1.5418211 1.5835047 1.5835047 1.6677917 1.6677917 1.6884361 1.6884361 1.7965490 1.7965490 1.8765865 1.8765865 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11013 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252192 -5.7252192 -3.2451405 -3.2451405 -3.2396630 -3.2396630 -3.2141859 -3.2141859 -1.9872258 -1.9872258 -1.9839589 -1.9839589 -1.9830789 -1.9830789 -1.9816061 -1.9816061 -1.9779449 -1.9779449 -1.9778636 -1.9778636 -1.9772111 -1.9772111 -1.9765537 -1.9765537 -1.9745406 -1.9745406 -1.9732180 -1.9732180 -0.3088674 -0.3088674 -0.2124622 -0.2124622 0.2924378 0.2924378 0.3757038 0.3757038 0.4881295 0.4881295 0.5001268 0.5001268 0.5332958 0.5332958 0.5804827 0.5804827 0.6097613 0.6097613 0.7239146 0.7239146 0.8729505 0.8729505 0.8807410 0.8807410 0.9551849 0.9551849 1.1972272 1.1972272 1.3581246 1.3581246 1.4335697 1.4335697 1.5412424 1.5412424 1.5830954 1.5830954 1.6685670 1.6685670 1.6878639 1.6878639 1.7962216 1.7962216 1.8758980 1.8758980 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11068 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252189 -5.7252189 -3.2451452 -3.2451452 -3.2396625 -3.2396625 -3.2141855 -3.2141855 -1.9872227 -1.9872227 -1.9839602 -1.9839602 -1.9830748 -1.9830748 -1.9816073 -1.9816073 -1.9779463 -1.9779463 -1.9778647 -1.9778647 -1.9772108 -1.9772108 -1.9765526 -1.9765526 -1.9745405 -1.9745405 -1.9732178 -1.9732178 -0.3087399 -0.3087399 -0.2123134 -0.2123134 0.2925494 0.2925494 0.3757036 0.3757036 0.4881796 0.4881796 0.4999518 0.4999518 0.5332955 0.5332955 0.5805643 0.5805643 0.6097565 0.6097565 0.7238837 0.7238837 0.8722415 0.8722415 0.8800542 0.8800542 0.9551932 0.9551932 1.1972400 1.1972400 1.3582561 1.3582561 1.4345178 1.4345178 1.5406565 1.5406565 1.5826895 1.5826895 1.6693524 1.6693524 1.6872942 1.6872942 1.7958913 1.7958913 1.8752137 1.8752137 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11123 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252185 -5.7252185 -3.2451499 -3.2451499 -3.2396620 -3.2396620 -3.2141851 -3.2141851 -1.9872196 -1.9872196 -1.9839615 -1.9839615 -1.9830707 -1.9830707 -1.9816086 -1.9816086 -1.9779478 -1.9779478 -1.9778658 -1.9778658 -1.9772105 -1.9772105 -1.9765514 -1.9765514 -1.9745404 -1.9745404 -1.9732176 -1.9732176 -0.3086117 -0.3086117 -0.2121640 -0.2121640 0.2926614 0.2926614 0.3757031 0.3757031 0.4882297 0.4882297 0.4997774 0.4997774 0.5332952 0.5332952 0.5806440 0.5806440 0.6097523 0.6097523 0.7238522 0.7238522 0.8715342 0.8715342 0.8793668 0.8793668 0.9552022 0.9552022 1.1972520 1.1972520 1.3583875 1.3583875 1.4354605 1.4354605 1.5400636 1.5400636 1.5822872 1.5822872 1.6701475 1.6701475 1.6867267 1.6867267 1.7955580 1.7955580 1.8745336 1.8745336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11178 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252181 -5.7252181 -3.2451546 -3.2451546 -3.2396615 -3.2396615 -3.2141847 -3.2141847 -1.9872165 -1.9872165 -1.9839628 -1.9839628 -1.9830665 -1.9830665 -1.9816098 -1.9816098 -1.9779492 -1.9779492 -1.9778670 -1.9778670 -1.9772102 -1.9772102 -1.9765503 -1.9765503 -1.9745403 -1.9745403 -1.9732173 -1.9732173 -0.3084830 -0.3084830 -0.2120138 -0.2120138 0.2927739 0.2927739 0.3757022 0.3757022 0.4882797 0.4882797 0.4996034 0.4996034 0.5332948 0.5332948 0.5807215 0.5807215 0.6097486 0.6097486 0.7238204 0.7238204 0.8708286 0.8708286 0.8786787 0.8786787 0.9552119 0.9552119 1.1972633 1.1972633 1.3585188 1.3585188 1.4363977 1.4363977 1.5394639 1.5394639 1.5818888 1.5818888 1.6709521 1.6709521 1.6861615 1.6861615 1.7952219 1.7952219 1.8738577 1.8738577 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11233 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252177 -5.7252177 -3.2451594 -3.2451594 -3.2396609 -3.2396609 -3.2141842 -3.2141842 -1.9872133 -1.9872133 -1.9839641 -1.9839641 -1.9830623 -1.9830623 -1.9816110 -1.9816110 -1.9779506 -1.9779506 -1.9778681 -1.9778681 -1.9772099 -1.9772099 -1.9765491 -1.9765491 -1.9745403 -1.9745403 -1.9732171 -1.9732171 -0.3083536 -0.3083536 -0.2118629 -0.2118629 0.2928869 0.2928869 0.3757010 0.3757010 0.4883298 0.4883298 0.4994298 0.4994298 0.5332944 0.5332944 0.5807970 0.5807970 0.6097453 0.6097453 0.7237881 0.7237881 0.8701246 0.8701246 0.8779900 0.8779900 0.9552222 0.9552222 1.1972738 1.1972738 1.3586501 1.3586501 1.4373291 1.4373291 1.5388577 1.5388577 1.5814945 1.5814945 1.6717661 1.6717661 1.6855986 1.6855986 1.7948829 1.7948829 1.8731861 1.8731861 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11289 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252174 -5.7252174 -3.2451641 -3.2451641 -3.2396604 -3.2396604 -3.2141838 -3.2141838 -1.9872102 -1.9872102 -1.9839654 -1.9839654 -1.9830581 -1.9830581 -1.9816123 -1.9816123 -1.9779521 -1.9779521 -1.9778692 -1.9778692 -1.9772096 -1.9772096 -1.9765479 -1.9765479 -1.9745402 -1.9745402 -1.9732169 -1.9732169 -0.3082236 -0.3082236 -0.2117112 -0.2117112 0.2930003 0.2930003 0.3756994 0.3756994 0.4883797 0.4883797 0.4992568 0.4992568 0.5332940 0.5332940 0.5808704 0.5808704 0.6097426 0.6097426 0.7237553 0.7237553 0.8694224 0.8694224 0.8773008 0.8773008 0.9552332 0.9552332 1.1972835 1.1972835 1.3587812 1.3587812 1.4382545 1.4382545 1.5382451 1.5382451 1.5811046 1.5811046 1.6725890 1.6725890 1.6850379 1.6850379 1.7945410 1.7945410 1.8725187 1.8725187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11344 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252170 -5.7252170 -3.2451689 -3.2451689 -3.2396599 -3.2396599 -3.2141834 -3.2141834 -1.9872070 -1.9872070 -1.9839667 -1.9839667 -1.9830539 -1.9830539 -1.9816135 -1.9816135 -1.9779535 -1.9779535 -1.9778704 -1.9778704 -1.9772093 -1.9772093 -1.9765468 -1.9765468 -1.9745401 -1.9745401 -1.9732166 -1.9732166 -0.3080930 -0.3080930 -0.2115589 -0.2115589 0.2931143 0.2931143 0.3756975 0.3756975 0.4884296 0.4884296 0.4990842 0.4990842 0.5332934 0.5332934 0.5809417 0.5809417 0.6097404 0.6097404 0.7237220 0.7237220 0.8687219 0.8687219 0.8766111 0.8766111 0.9552447 0.9552447 1.1972924 1.1972924 1.3589123 1.3589123 1.4391735 1.4391735 1.5376264 1.5376264 1.5807194 1.5807194 1.6734208 1.6734208 1.6844793 1.6844793 1.7941964 1.7941964 1.8718556 1.8718556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11399 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252166 -5.7252166 -3.2451735 -3.2451735 -3.2396593 -3.2396593 -3.2141827 -3.2141827 -1.9872018 -1.9872018 -1.9839647 -1.9839647 -1.9830497 -1.9830497 -1.9815918 -1.9815918 -1.9779447 -1.9779447 -1.9778577 -1.9778577 -1.9772075 -1.9772075 -1.9765344 -1.9765344 -1.9745399 -1.9745399 -1.9732034 -1.9732034 -0.3079617 -0.3079617 -0.2114057 -0.2114057 0.2932294 0.2932294 0.3756953 0.3756953 0.4884799 0.4884799 0.4989135 0.4989135 0.5332942 0.5332942 0.5810119 0.5810119 0.6097446 0.6097446 0.7236902 0.7236902 0.8680237 0.8680237 0.8759214 0.8759214 0.9552575 0.9552575 1.1973007 1.1973007 1.3590432 1.3590432 1.4400863 1.4400863 1.5370020 1.5370020 1.5803399 1.5803399 1.6742624 1.6742624 1.6839232 1.6839232 1.7938494 1.7938494 1.8711971 1.8711971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11454 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252162 -5.7252162 -3.2451783 -3.2451783 -3.2396588 -3.2396588 -3.2141822 -3.2141822 -1.9871986 -1.9871986 -1.9839660 -1.9839660 -1.9830454 -1.9830454 -1.9815931 -1.9815931 -1.9779462 -1.9779462 -1.9778588 -1.9778588 -1.9772072 -1.9772072 -1.9765332 -1.9765332 -1.9745398 -1.9745398 -1.9732032 -1.9732032 -0.3078299 -0.3078299 -0.2112519 -0.2112519 0.2933442 0.2933442 0.3756927 0.3756927 0.4885297 0.4885297 0.4987419 0.4987419 0.5332935 0.5332935 0.5810789 0.5810789 0.6097434 0.6097434 0.7236560 0.7236560 0.8673268 0.8673268 0.8752307 0.8752307 0.9552703 0.9552703 1.1973081 1.1973081 1.3591740 1.3591740 1.4409919 1.4409919 1.5363716 1.5363716 1.5799649 1.5799649 1.6751111 1.6751111 1.6833689 1.6833689 1.7934993 1.7934993 1.8705426 1.8705426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11509 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252158 -5.7252158 -3.2451831 -3.2451831 -3.2396582 -3.2396582 -3.2141818 -3.2141818 -1.9871954 -1.9871954 -1.9839673 -1.9839673 -1.9830412 -1.9830412 -1.9815944 -1.9815944 -1.9779477 -1.9779477 -1.9778600 -1.9778600 -1.9772069 -1.9772069 -1.9765320 -1.9765320 -1.9745397 -1.9745397 -1.9732030 -1.9732030 -0.3076975 -0.3076975 -0.2110974 -0.2110974 0.2934596 0.2934596 0.3756897 0.3756897 0.4885795 0.4885795 0.4985708 0.4985708 0.5332928 0.5332928 0.5811438 0.5811438 0.6097427 0.6097427 0.7236213 0.7236213 0.8666318 0.8666318 0.8745397 0.8745397 0.9552837 0.9552837 1.1973146 1.1973146 1.3593047 1.3593047 1.4418904 1.4418904 1.5357357 1.5357357 1.5795954 1.5795954 1.6759680 1.6759680 1.6828167 1.6828167 1.7931465 1.7931465 1.8698926 1.8698926 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11564 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252154 -5.7252154 -3.2451880 -3.2451880 -3.2396577 -3.2396577 -3.2141814 -3.2141814 -1.9871922 -1.9871922 -1.9839686 -1.9839686 -1.9830369 -1.9830369 -1.9815957 -1.9815957 -1.9779492 -1.9779492 -1.9778611 -1.9778611 -1.9772066 -1.9772066 -1.9765309 -1.9765309 -1.9745397 -1.9745397 -1.9732028 -1.9732028 -0.3075644 -0.3075644 -0.2109421 -0.2109421 0.2935754 0.2935754 0.3756863 0.3756863 0.4886291 0.4886291 0.4984001 0.4984001 0.5332921 0.5332921 0.5812064 0.5812064 0.6097426 0.6097426 0.7235861 0.7235861 0.8659386 0.8659386 0.8738483 0.8738483 0.9552977 0.9552977 1.1973204 1.1973204 1.3594353 1.3594353 1.4427814 1.4427814 1.5350945 1.5350945 1.5792317 1.5792317 1.6768327 1.6768327 1.6822665 1.6822665 1.7927911 1.7927911 1.8692469 1.8692469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11619 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252151 -5.7252151 -3.2451929 -3.2451929 -3.2396572 -3.2396572 -3.2141809 -3.2141809 -1.9871890 -1.9871890 -1.9839699 -1.9839699 -1.9830326 -1.9830326 -1.9815970 -1.9815970 -1.9779507 -1.9779507 -1.9778623 -1.9778623 -1.9772062 -1.9772062 -1.9765297 -1.9765297 -1.9745396 -1.9745396 -1.9732026 -1.9732026 -0.3074308 -0.3074308 -0.2107861 -0.2107861 0.2936916 0.2936916 0.3756825 0.3756825 0.4886787 0.4886787 0.4982300 0.4982300 0.5332912 0.5332912 0.5812669 0.5812669 0.6097429 0.6097429 0.7235504 0.7235504 0.8652474 0.8652474 0.8731566 0.8731566 0.9553122 0.9553122 1.1973253 1.1973253 1.3595657 1.3595657 1.4436647 1.4436647 1.5344481 1.5344481 1.5788741 1.5788741 1.6777051 1.6777051 1.6817183 1.6817183 1.7924330 1.7924330 1.8686056 1.8686056 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11674 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252147 -5.7252147 -3.2451978 -3.2451978 -3.2396566 -3.2396566 -3.2141805 -3.2141805 -1.9871857 -1.9871857 -1.9839713 -1.9839713 -1.9830283 -1.9830283 -1.9815983 -1.9815983 -1.9779521 -1.9779521 -1.9778635 -1.9778635 -1.9772059 -1.9772059 -1.9765285 -1.9765285 -1.9745395 -1.9745395 -1.9732024 -1.9732024 -0.3072965 -0.3072965 -0.2106294 -0.2106294 0.2938084 0.2938084 0.3756784 0.3756784 0.4887282 0.4887282 0.4980604 0.4980604 0.5332904 0.5332904 0.5813252 0.5813252 0.6097438 0.6097438 0.7235141 0.7235141 0.8645581 0.8645581 0.8724647 0.8724647 0.9553273 0.9553273 1.1973294 1.1973294 1.3596959 1.3596959 1.4445400 1.4445400 1.5337967 1.5337967 1.5785230 1.5785230 1.6785850 1.6785850 1.6811721 1.6811721 1.7920724 1.7920724 1.8679687 1.8679687 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11729 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252143 -5.7252143 -3.2452027 -3.2452027 -3.2396561 -3.2396561 -3.2141800 -3.2141800 -1.9871825 -1.9871825 -1.9839726 -1.9839726 -1.9830239 -1.9830239 -1.9815996 -1.9815996 -1.9779536 -1.9779536 -1.9778647 -1.9778647 -1.9772056 -1.9772056 -1.9765273 -1.9765273 -1.9745394 -1.9745394 -1.9732022 -1.9732022 -0.3071616 -0.3071616 -0.2104720 -0.2104720 0.2939255 0.2939255 0.3756739 0.3756739 0.4887777 0.4887777 0.4978913 0.4978913 0.5332894 0.5332894 0.5813813 0.5813813 0.6097452 0.6097452 0.7234774 0.7234774 0.8638708 0.8638708 0.8717725 0.8717725 0.9553429 0.9553429 1.1973327 1.1973327 1.3598260 1.3598260 1.4454070 1.4454070 1.5331406 1.5331406 1.5781786 1.5781786 1.6794721 1.6794721 1.6806279 1.6806279 1.7917092 1.7917092 1.8673363 1.8673363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11784 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252139 -5.7252139 -3.2452077 -3.2452077 -3.2396556 -3.2396556 -3.2141796 -3.2141796 -1.9871792 -1.9871792 -1.9839740 -1.9839740 -1.9830196 -1.9830196 -1.9816009 -1.9816009 -1.9779551 -1.9779551 -1.9778658 -1.9778658 -1.9772053 -1.9772053 -1.9765261 -1.9765261 -1.9745393 -1.9745393 -1.9732019 -1.9732019 -0.3070261 -0.3070261 -0.2103139 -0.2103139 0.2940432 0.2940432 0.3756689 0.3756689 0.4888270 0.4888270 0.4977226 0.4977226 0.5332885 0.5332885 0.5814351 0.5814351 0.6097472 0.6097472 0.7234401 0.7234401 0.8631854 0.8631854 0.8710801 0.8710801 0.9553591 0.9553591 1.1973352 1.1973352 1.3599559 1.3599559 1.4462653 1.4462653 1.5324797 1.5324797 1.5778413 1.5778413 1.6800855 1.6800855 1.6803663 1.6803663 1.7913436 1.7913436 1.8667084 1.8667084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11839 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252135 -5.7252135 -3.2452127 -3.2452127 -3.2396550 -3.2396550 -3.2141791 -3.2141791 -1.9871759 -1.9871759 -1.9839753 -1.9839753 -1.9830152 -1.9830152 -1.9816023 -1.9816023 -1.9779566 -1.9779566 -1.9778670 -1.9778670 -1.9772050 -1.9772050 -1.9765249 -1.9765249 -1.9745392 -1.9745392 -1.9732017 -1.9732017 -0.3068900 -0.3068900 -0.2101550 -0.2101550 0.2941613 0.2941613 0.3756636 0.3756636 0.4888762 0.4888762 0.4975545 0.4975545 0.5332874 0.5332874 0.5814867 0.5814867 0.6097496 0.6097496 0.7234022 0.7234022 0.8625022 0.8625022 0.8703875 0.8703875 0.9553758 0.9553758 1.1973369 1.1973369 1.3600856 1.3600856 1.4471146 1.4471146 1.5318144 1.5318144 1.5775114 1.5775114 1.6795451 1.6795451 1.6812674 1.6812674 1.7909756 1.7909756 1.8660849 1.8660849 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11894 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252131 -5.7252131 -3.2452176 -3.2452176 -3.2396545 -3.2396545 -3.2141787 -3.2141787 -1.9871727 -1.9871727 -1.9839766 -1.9839766 -1.9830108 -1.9830108 -1.9816036 -1.9816036 -1.9779582 -1.9779582 -1.9778682 -1.9778682 -1.9772047 -1.9772047 -1.9765237 -1.9765237 -1.9745392 -1.9745392 -1.9732015 -1.9732015 -0.3067533 -0.3067533 -0.2099954 -0.2099954 0.2942799 0.2942799 0.3756579 0.3756579 0.4889253 0.4889253 0.4973869 0.4973869 0.5332863 0.5332863 0.5815361 0.5815361 0.6097526 0.6097526 0.7233639 0.7233639 0.8618209 0.8618209 0.8696949 0.8696949 0.9553930 0.9553930 1.1973377 1.1973377 1.3602152 1.3602152 1.4479547 1.4479547 1.5311448 1.5311448 1.5771892 1.5771892 1.6790065 1.6790065 1.6821751 1.6821751 1.7906052 1.7906052 1.8654660 1.8654660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11949 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252127 -5.7252127 -3.2452226 -3.2452226 -3.2396539 -3.2396539 -3.2141782 -3.2141782 -1.9871694 -1.9871694 -1.9839780 -1.9839780 -1.9830064 -1.9830064 -1.9816049 -1.9816049 -1.9779597 -1.9779597 -1.9778694 -1.9778694 -1.9772043 -1.9772043 -1.9765225 -1.9765225 -1.9745391 -1.9745391 -1.9732013 -1.9732013 -0.3066160 -0.3066160 -0.2098351 -0.2098351 0.2943989 0.2943989 0.3756517 0.3756517 0.4889743 0.4889743 0.4972198 0.4972198 0.5332852 0.5332852 0.5815832 0.5815832 0.6097561 0.6097561 0.7233250 0.7233250 0.8611418 0.8611418 0.8690021 0.8690021 0.9554107 0.9554107 1.1973377 1.1973377 1.3603445 1.3603445 1.4487851 1.4487851 1.5304710 1.5304710 1.5768750 1.5768750 1.6784698 1.6784698 1.6830893 1.6830893 1.7902325 1.7902325 1.8648515 1.8648515 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12004 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252123 -5.7252123 -3.2452277 -3.2452277 -3.2396534 -3.2396534 -3.2141778 -3.2141778 -1.9871661 -1.9871661 -1.9839793 -1.9839793 -1.9830020 -1.9830020 -1.9816062 -1.9816062 -1.9779612 -1.9779612 -1.9778706 -1.9778706 -1.9772040 -1.9772040 -1.9765213 -1.9765213 -1.9745390 -1.9745390 -1.9732011 -1.9732011 -0.3064781 -0.3064781 -0.2096741 -0.2096741 0.2945184 0.2945184 0.3756451 0.3756451 0.4890232 0.4890232 0.4970532 0.4970532 0.5332840 0.5332840 0.5816281 0.5816281 0.6097601 0.6097601 0.7232855 0.7232855 0.8604648 0.8604648 0.8683094 0.8683094 0.9554289 0.9554289 1.1973369 1.1973369 1.3604736 1.3604736 1.4496056 1.4496056 1.5297933 1.5297933 1.5765693 1.5765693 1.6779349 1.6779349 1.6840097 1.6840097 1.7898575 1.7898575 1.8642417 1.8642417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12059 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252120 -5.7252120 -3.2452327 -3.2452327 -3.2396529 -3.2396529 -3.2141773 -3.2141773 -1.9871627 -1.9871627 -1.9839807 -1.9839807 -1.9829976 -1.9829976 -1.9816076 -1.9816076 -1.9779627 -1.9779627 -1.9778718 -1.9778718 -1.9772037 -1.9772037 -1.9765201 -1.9765201 -1.9745389 -1.9745389 -1.9732009 -1.9732009 -0.3063395 -0.3063395 -0.2095123 -0.2095123 0.2946383 0.2946383 0.3756381 0.3756381 0.4890720 0.4890720 0.4968871 0.4968871 0.5332827 0.5332827 0.5816706 0.5816706 0.6097647 0.6097647 0.7232455 0.7232455 0.8597900 0.8597900 0.8676166 0.8676166 0.9554476 0.9554476 1.1973352 1.1973352 1.3606025 1.3606025 1.4504158 1.4504158 1.5291116 1.5291116 1.5762723 1.5762723 1.6774018 1.6774018 1.6849361 1.6849361 1.7894804 1.7894804 1.8636363 1.8636363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12115 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252116 -5.7252116 -3.2452378 -3.2452378 -3.2396523 -3.2396523 -3.2141769 -3.2141769 -1.9871594 -1.9871594 -1.9839821 -1.9839821 -1.9829931 -1.9829931 -1.9816089 -1.9816089 -1.9779642 -1.9779642 -1.9778730 -1.9778730 -1.9772034 -1.9772034 -1.9765189 -1.9765189 -1.9745388 -1.9745388 -1.9732007 -1.9732007 -0.3062004 -0.3062004 -0.2093499 -0.2093499 0.2947587 0.2947587 0.3756307 0.3756307 0.4891206 0.4891206 0.4967215 0.4967215 0.5332814 0.5332814 0.5817109 0.5817109 0.6097697 0.6097697 0.7232049 0.7232049 0.8591174 0.8591174 0.8669239 0.8669239 0.9554668 0.9554668 1.1973327 1.1973327 1.3607311 1.3607311 1.4512154 1.4512154 1.5284262 1.5284262 1.5759843 1.5759843 1.6768705 1.6768705 1.6858685 1.6858685 1.7891011 1.7891011 1.8630356 1.8630356 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12170 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252112 -5.7252112 -3.2452428 -3.2452428 -3.2396517 -3.2396517 -3.2141764 -3.2141764 -1.9871561 -1.9871561 -1.9839834 -1.9839834 -1.9829886 -1.9829886 -1.9816102 -1.9816102 -1.9779658 -1.9779658 -1.9778742 -1.9778742 -1.9772031 -1.9772031 -1.9765176 -1.9765176 -1.9745387 -1.9745387 -1.9732005 -1.9732005 -0.3060606 -0.3060606 -0.2091867 -0.2091867 0.2948795 0.2948795 0.3756228 0.3756228 0.4891690 0.4891690 0.4965564 0.4965564 0.5332801 0.5332801 0.5817489 0.5817489 0.6097752 0.6097752 0.7231637 0.7231637 0.8584469 0.8584469 0.8662312 0.8662312 0.9554864 0.9554864 1.1973293 1.1973293 1.3608595 1.3608595 1.4520039 1.4520039 1.5277373 1.5277373 1.5757059 1.5757059 1.6763409 1.6763409 1.6868065 1.6868065 1.7887198 1.7887198 1.8624395 1.8624395 1.9997912 1.9997912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12225 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252106 -5.7252106 -3.2452472 -3.2452472 -3.2396504 -3.2396504 -3.2141757 -3.2141757 -1.9871500 -1.9871500 -1.9839816 -1.9839816 -1.9829839 -1.9829839 -1.9815762 -1.9815762 -1.9779482 -1.9779482 -1.9778703 -1.9778703 -1.9772008 -1.9772008 -1.9765161 -1.9765161 -1.9745222 -1.9745222 -1.9731999 -1.9731999 -0.3059201 -0.3059201 -0.2090227 -0.2090227 0.2950017 0.2950017 0.3756147 0.3756147 0.4892177 0.4892177 0.4963968 0.4963968 0.5332800 0.5332800 0.5817881 0.5817881 0.6097846 0.6097846 0.7231261 0.7231261 0.8577829 0.8577829 0.8655388 0.8655388 0.9555070 0.9555070 1.1973255 1.1973255 1.3609888 1.3609888 1.4527813 1.4527813 1.5270453 1.5270453 1.5754374 1.5754374 1.6758133 1.6758133 1.6877500 1.6877500 1.7883366 1.7883366 1.8618490 1.8618490 1.9994512 1.9994512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12280 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252102 -5.7252102 -3.2452523 -3.2452523 -3.2396498 -3.2396498 -3.2141753 -3.2141753 -1.9871466 -1.9871466 -1.9839830 -1.9839830 -1.9829794 -1.9829794 -1.9815776 -1.9815776 -1.9779498 -1.9779498 -1.9778715 -1.9778715 -1.9772005 -1.9772005 -1.9765148 -1.9765148 -1.9745221 -1.9745221 -1.9731997 -1.9731997 -0.3057791 -0.3057791 -0.2088581 -0.2088581 0.2951235 0.2951235 0.3756059 0.3756059 0.4892659 0.4892659 0.4962327 0.4962327 0.5332785 0.5332785 0.5818214 0.5818214 0.6097911 0.6097911 0.7230837 0.7230837 0.8571170 0.8571170 0.8648464 0.8648464 0.9555276 0.9555276 1.1973204 1.1973204 1.3611166 1.3611166 1.4535468 1.4535468 1.5263496 1.5263496 1.5751789 1.5751789 1.6752872 1.6752872 1.6886987 1.6886987 1.7879513 1.7879513 1.8612622 1.8612622 1.9991064 1.9991064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12335 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252098 -5.7252098 -3.2452575 -3.2452575 -3.2396493 -3.2396493 -3.2141748 -3.2141748 -1.9871433 -1.9871433 -1.9839843 -1.9839843 -1.9829749 -1.9829749 -1.9815790 -1.9815790 -1.9779514 -1.9779514 -1.9778727 -1.9778727 -1.9772002 -1.9772002 -1.9765136 -1.9765136 -1.9745221 -1.9745221 -1.9731995 -1.9731995 -0.3056376 -0.3056376 -0.2086928 -0.2086928 0.2952456 0.2952456 0.3755967 0.3755967 0.4893139 0.4893139 0.4960692 0.4960692 0.5332770 0.5332770 0.5818524 0.5818524 0.6097982 0.6097982 0.7230407 0.7230407 0.8564534 0.8564534 0.8641542 0.8641542 0.9555486 0.9555486 1.1973144 1.1973144 1.3612442 1.3612442 1.4543002 1.4543002 1.5256507 1.5256507 1.5749309 1.5749309 1.6747629 1.6747629 1.6896526 1.6896526 1.7875642 1.7875642 1.8606800 1.8606800 1.9987636 1.9987636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12390 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252094 -5.7252094 -3.2452626 -3.2452626 -3.2396487 -3.2396487 -3.2141744 -3.2141744 -1.9871399 -1.9871399 -1.9839857 -1.9839857 -1.9829704 -1.9829704 -1.9815803 -1.9815803 -1.9779529 -1.9779529 -1.9778739 -1.9778739 -1.9771998 -1.9771998 -1.9765123 -1.9765123 -1.9745221 -1.9745221 -1.9731993 -1.9731993 -0.3054954 -0.3054954 -0.2085267 -0.2085267 0.2953683 0.2953683 0.3755870 0.3755870 0.4893617 0.4893617 0.4959062 0.4959062 0.5332754 0.5332754 0.5818811 0.5818811 0.6098057 0.6098057 0.7229971 0.7229971 0.8557922 0.8557922 0.8634622 0.8634622 0.9555701 0.9555701 1.1973076 1.1973076 1.3613714 1.3613714 1.4550412 1.4550412 1.5249487 1.5249487 1.5746938 1.5746938 1.6742403 1.6742403 1.6906113 1.6906113 1.7871753 1.7871753 1.8601025 1.8601025 1.9984226 1.9984226 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12445 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252090 -5.7252090 -3.2452678 -3.2452678 -3.2396481 -3.2396481 -3.2141739 -3.2141739 -1.9871365 -1.9871365 -1.9839871 -1.9839871 -1.9829658 -1.9829658 -1.9815817 -1.9815817 -1.9779545 -1.9779545 -1.9778751 -1.9778751 -1.9771995 -1.9771995 -1.9765111 -1.9765111 -1.9745220 -1.9745220 -1.9731991 -1.9731991 -0.3053526 -0.3053526 -0.2083599 -0.2083599 0.2954913 0.2954913 0.3755769 0.3755769 0.4894094 0.4894094 0.4957438 0.4957438 0.5332738 0.5332738 0.5819074 0.5819074 0.6098138 0.6098138 0.7229528 0.7229528 0.8551333 0.8551333 0.8627705 0.8627705 0.9555920 0.9555920 1.1972999 1.1972999 1.3614983 1.3614983 1.4557693 1.4557693 1.5242438 1.5242438 1.5744679 1.5744679 1.6737195 1.6737195 1.6915748 1.6915748 1.7867848 1.7867848 1.8595296 1.8595296 1.9980835 1.9980835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12500 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252086 -5.7252086 -3.2452730 -3.2452730 -3.2396476 -3.2396476 -3.2141734 -3.2141734 -1.9871331 -1.9871331 -1.9839885 -1.9839885 -1.9829613 -1.9829613 -1.9815831 -1.9815831 -1.9779561 -1.9779561 -1.9778764 -1.9778764 -1.9771992 -1.9771992 -1.9765098 -1.9765098 -1.9745220 -1.9745220 -1.9731988 -1.9731988 -0.3052092 -0.3052092 -0.2081924 -0.2081924 0.2956148 0.2956148 0.3755663 0.3755663 0.4894569 0.4894569 0.4955819 0.4955819 0.5332722 0.5332722 0.5819314 0.5819314 0.6098223 0.6098223 0.7229080 0.7229080 0.8544768 0.8544768 0.8620790 0.8620790 0.9556143 0.9556143 1.1972912 1.1972912 1.3616248 1.3616248 1.4564842 1.4564842 1.5235360 1.5235360 1.5742537 1.5742537 1.6732004 1.6732004 1.6925427 1.6925427 1.7863926 1.7863926 1.8589615 1.8589615 1.9977464 1.9977464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12555 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252082 -5.7252082 -3.2452782 -3.2452782 -3.2396470 -3.2396470 -3.2141730 -3.2141730 -1.9871297 -1.9871297 -1.9839899 -1.9839899 -1.9829567 -1.9829567 -1.9815845 -1.9815845 -1.9779577 -1.9779577 -1.9778776 -1.9778776 -1.9771989 -1.9771989 -1.9765085 -1.9765085 -1.9745219 -1.9745219 -1.9731986 -1.9731986 -0.3050652 -0.3050652 -0.2080242 -0.2080242 0.2957388 0.2957388 0.3755552 0.3755552 0.4895042 0.4895042 0.4954205 0.4954205 0.5332705 0.5332705 0.5819530 0.5819530 0.6098313 0.6098313 0.7228624 0.7228624 0.8538228 0.8538228 0.8613879 0.8613879 0.9556371 0.9556371 1.1972818 1.1972818 1.3617510 1.3617510 1.4571857 1.4571857 1.5228255 1.5228255 1.5740514 1.5740514 1.6726830 1.6726830 1.6935150 1.6935150 1.7859990 1.7859990 1.8583981 1.8583981 1.9974111 1.9974111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12610 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252078 -5.7252078 -3.2452834 -3.2452834 -3.2396465 -3.2396465 -3.2141725 -3.2141725 -1.9871262 -1.9871262 -1.9839913 -1.9839913 -1.9829521 -1.9829521 -1.9815859 -1.9815859 -1.9779593 -1.9779593 -1.9778788 -1.9778788 -1.9771985 -1.9771985 -1.9765073 -1.9765073 -1.9745219 -1.9745219 -1.9731984 -1.9731984 -0.3049206 -0.3049206 -0.2078553 -0.2078553 0.2958632 0.2958632 0.3755436 0.3755436 0.4895512 0.4895512 0.4952596 0.4952596 0.5332687 0.5332687 0.5819723 0.5819723 0.6098407 0.6098407 0.7228163 0.7228163 0.8531712 0.8531712 0.8606972 0.8606972 0.9556603 0.9556603 1.1972714 1.1972714 1.3618768 1.3618768 1.4578731 1.4578731 1.5221124 1.5221124 1.5738614 1.5738614 1.6721673 1.6721673 1.6944914 1.6944914 1.7856040 1.7856040 1.8578394 1.8578394 1.9970778 1.9970778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12665 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252073 -5.7252073 -3.2452886 -3.2452886 -3.2396459 -3.2396459 -3.2141720 -3.2141720 -1.9871228 -1.9871228 -1.9839927 -1.9839927 -1.9829475 -1.9829475 -1.9815873 -1.9815873 -1.9779609 -1.9779609 -1.9778801 -1.9778801 -1.9771982 -1.9771982 -1.9765060 -1.9765060 -1.9745218 -1.9745218 -1.9731982 -1.9731982 -0.3047754 -0.3047754 -0.2076856 -0.2076856 0.2959880 0.2959880 0.3755315 0.3755315 0.4895981 0.4895981 0.4950993 0.4950993 0.5332669 0.5332669 0.5819892 0.5819892 0.6098506 0.6098506 0.7227695 0.7227695 0.8525221 0.8525221 0.8600068 0.8600068 0.9556838 0.9556838 1.1972601 1.1972601 1.3620022 1.3620022 1.4585463 1.4585463 1.5213968 1.5213968 1.5736841 1.5736841 1.6716534 1.6716534 1.6954717 1.6954717 1.7852078 1.7852078 1.8572855 1.8572855 1.9967465 1.9967465 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12720 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252069 -5.7252069 -3.2452939 -3.2452939 -3.2396453 -3.2396453 -3.2141715 -3.2141715 -1.9871194 -1.9871194 -1.9839941 -1.9839941 -1.9829428 -1.9829428 -1.9815887 -1.9815887 -1.9779626 -1.9779626 -1.9778813 -1.9778813 -1.9771979 -1.9771979 -1.9765047 -1.9765047 -1.9745218 -1.9745218 -1.9731979 -1.9731979 -0.3046296 -0.3046296 -0.2075152 -0.2075152 0.2961133 0.2961133 0.3755190 0.3755190 0.4896448 0.4896448 0.4949395 0.4949395 0.5332651 0.5332651 0.5820037 0.5820037 0.6098610 0.6098610 0.7227220 0.7227220 0.8518755 0.8518755 0.8593169 0.8593169 0.9557078 0.9557078 1.1972479 1.1972479 1.3621272 1.3621272 1.4592049 1.4592049 1.5206788 1.5206788 1.5735198 1.5735198 1.6711412 1.6711412 1.6964556 1.6964556 1.7848104 1.7848104 1.8567363 1.8567363 1.9964171 1.9964171 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12775 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252065 -5.7252065 -3.2452992 -3.2452992 -3.2396447 -3.2396447 -3.2141711 -3.2141711 -1.9871159 -1.9871159 -1.9839956 -1.9839956 -1.9829382 -1.9829382 -1.9815902 -1.9815902 -1.9779642 -1.9779642 -1.9778826 -1.9778826 -1.9771975 -1.9771975 -1.9765034 -1.9765034 -1.9745217 -1.9745217 -1.9731977 -1.9731977 -0.3044832 -0.3044832 -0.2073441 -0.2073441 0.2962389 0.2962389 0.3755059 0.3755059 0.4896912 0.4896912 0.4947802 0.4947802 0.5332632 0.5332632 0.5820159 0.5820159 0.6098718 0.6098718 0.7226738 0.7226738 0.8512314 0.8512314 0.8586275 0.8586275 0.9557322 0.9557322 1.1972348 1.1972348 1.3622517 1.3622517 1.4598484 1.4598484 1.5199585 1.5199585 1.5733689 1.5733689 1.6706307 1.6706307 1.6974431 1.6974431 1.7844119 1.7844119 1.8561919 1.8561919 1.9960897 1.9960897 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12830 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252061 -5.7252061 -3.2453045 -3.2453045 -3.2396442 -3.2396442 -3.2141706 -3.2141706 -1.9871124 -1.9871124 -1.9839970 -1.9839970 -1.9829335 -1.9829335 -1.9815916 -1.9815916 -1.9779658 -1.9779658 -1.9778838 -1.9778838 -1.9771972 -1.9771972 -1.9765021 -1.9765021 -1.9745217 -1.9745217 -1.9731975 -1.9731975 -0.3043362 -0.3043362 -0.2071723 -0.2071723 0.2963651 0.2963651 0.3754923 0.3754923 0.4897374 0.4897374 0.4946215 0.4946215 0.5332613 0.5332613 0.5820257 0.5820257 0.6098830 0.6098830 0.7226250 0.7226250 0.8505900 0.8505900 0.8579386 0.8579386 0.9557569 0.9557569 1.1972209 1.1972209 1.3623758 1.3623758 1.4604766 1.4604766 1.5192360 1.5192360 1.5732317 1.5732317 1.6701221 1.6701221 1.6984338 1.6984338 1.7840126 1.7840126 1.8556523 1.8556523 1.9957643 1.9957643 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12885 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252057 -5.7252057 -3.2453098 -3.2453098 -3.2396436 -3.2396436 -3.2141701 -3.2141701 -1.9871089 -1.9871089 -1.9839984 -1.9839984 -1.9829288 -1.9829288 -1.9815930 -1.9815930 -1.9779674 -1.9779674 -1.9778851 -1.9778851 -1.9771968 -1.9771968 -1.9765008 -1.9765008 -1.9745216 -1.9745216 -1.9731972 -1.9731972 -0.3041885 -0.3041885 -0.2069998 -0.2069998 0.2964916 0.2964916 0.3754782 0.3754782 0.4897834 0.4897834 0.4944633 0.4944633 0.5332593 0.5332593 0.5820331 0.5820331 0.6098947 0.6098947 0.7225755 0.7225755 0.8499511 0.8499511 0.8572502 0.8572502 0.9557821 0.9557821 1.1972059 1.1972059 1.3624994 1.3624994 1.4610890 1.4610890 1.5185114 1.5185114 1.5731085 1.5731085 1.6696152 1.6696152 1.6994276 1.6994276 1.7836124 1.7836124 1.8551176 1.8551176 1.9954408 1.9954408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12941 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252053 -5.7252053 -3.2453151 -3.2453151 -3.2396430 -3.2396430 -3.2141696 -3.2141696 -1.9871054 -1.9871054 -1.9839998 -1.9839998 -1.9829241 -1.9829241 -1.9815944 -1.9815944 -1.9779691 -1.9779691 -1.9778863 -1.9778863 -1.9771965 -1.9771965 -1.9764995 -1.9764995 -1.9745215 -1.9745215 -1.9731970 -1.9731970 -0.3040403 -0.3040403 -0.2068266 -0.2068266 0.2966186 0.2966186 0.3754636 0.3754636 0.4898292 0.4898292 0.4943057 0.4943057 0.5332573 0.5332573 0.5820381 0.5820381 0.6099068 0.6099068 0.7225252 0.7225252 0.8493148 0.8493148 0.8565624 0.8565624 0.9558076 0.9558076 1.1971901 1.1971901 1.3626225 1.3626225 1.4616853 1.4616853 1.5177848 1.5177848 1.5729997 1.5729997 1.6691102 1.6691102 1.7004242 1.7004242 1.7832117 1.7832117 1.8545876 1.8545876 1.9951193 1.9951193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12996 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252049 -5.7252049 -3.2453204 -3.2453204 -3.2396424 -3.2396424 -3.2141692 -3.2141692 -1.9871019 -1.9871019 -1.9840013 -1.9840013 -1.9829194 -1.9829194 -1.9815958 -1.9815958 -1.9779707 -1.9779707 -1.9778876 -1.9778876 -1.9771962 -1.9771962 -1.9764982 -1.9764982 -1.9745215 -1.9745215 -1.9731968 -1.9731968 -0.3038915 -0.3038915 -0.2066526 -0.2066526 0.2967460 0.2967460 0.3754484 0.3754484 0.4898746 0.4898746 0.4941487 0.4941487 0.5332552 0.5332552 0.5820407 0.5820407 0.6099193 0.6099193 0.7224743 0.7224743 0.8486812 0.8486812 0.8558752 0.8558752 0.9558335 0.9558335 1.1971734 1.1971734 1.3627451 1.3627451 1.4622653 1.4622653 1.5170562 1.5170562 1.5729055 1.5729055 1.6686071 1.6686071 1.7014234 1.7014234 1.7828105 1.7828105 1.8540625 1.8540625 1.9947998 1.9947998 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13051 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252044 -5.7252044 -3.2453258 -3.2453258 -3.2396419 -3.2396419 -3.2141687 -3.2141687 -1.9870984 -1.9870984 -1.9840027 -1.9840027 -1.9829147 -1.9829147 -1.9815973 -1.9815973 -1.9779723 -1.9779723 -1.9778888 -1.9778888 -1.9771958 -1.9771958 -1.9764969 -1.9764969 -1.9745214 -1.9745214 -1.9731965 -1.9731965 -0.3037421 -0.3037421 -0.2064780 -0.2064780 0.2968738 0.2968738 0.3754327 0.3754327 0.4899199 0.4899199 0.4939921 0.4939921 0.5332531 0.5332531 0.5820410 0.5820410 0.6099322 0.6099322 0.7224226 0.7224226 0.8480503 0.8480503 0.8551887 0.8551887 0.9558597 0.9558597 1.1971557 1.1971557 1.3628672 1.3628672 1.4628285 1.4628285 1.5163258 1.5163258 1.5728263 1.5728263 1.6681058 1.6681058 1.7024250 1.7024250 1.7824091 1.7824091 1.8535422 1.8535422 1.9944823 1.9944823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13106 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252040 -5.7252040 -3.2453312 -3.2453312 -3.2396413 -3.2396413 -3.2141682 -3.2141682 -1.9870949 -1.9870949 -1.9840042 -1.9840042 -1.9829100 -1.9829100 -1.9815987 -1.9815987 -1.9779740 -1.9779740 -1.9778901 -1.9778901 -1.9771955 -1.9771955 -1.9764956 -1.9764956 -1.9745214 -1.9745214 -1.9731963 -1.9731963 -0.3035920 -0.3035920 -0.2063026 -0.2063026 0.2970021 0.2970021 0.3754165 0.3754165 0.4899648 0.4899648 0.4938362 0.4938362 0.5332510 0.5332510 0.5820388 0.5820388 0.6099455 0.6099455 0.7223702 0.7223702 0.8474221 0.8474221 0.8545029 0.8545029 0.9558863 0.9558863 1.1971371 1.1971371 1.3629887 1.3629887 1.4633746 1.4633746 1.5155937 1.5155937 1.5727624 1.5727624 1.6676064 1.6676064 1.7034286 1.7034286 1.7820075 1.7820075 1.8530267 1.8530267 1.9941668 1.9941668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13161 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252036 -5.7252036 -3.2453366 -3.2453366 -3.2396407 -3.2396407 -3.2141677 -3.2141677 -1.9870913 -1.9870913 -1.9840056 -1.9840056 -1.9829052 -1.9829052 -1.9816001 -1.9816001 -1.9779756 -1.9779756 -1.9778914 -1.9778914 -1.9771951 -1.9771951 -1.9764942 -1.9764942 -1.9745213 -1.9745213 -1.9731961 -1.9731961 -0.3034414 -0.3034414 -0.2061265 -0.2061265 0.2971308 0.2971308 0.3753997 0.3753997 0.4900095 0.4900095 0.4936807 0.4936807 0.5332489 0.5332489 0.5820343 0.5820343 0.6099592 0.6099592 0.7223170 0.7223170 0.8467967 0.8467967 0.8538178 0.8538178 0.9559133 0.9559133 1.1971175 1.1971175 1.3631096 1.3631096 1.4639034 1.4639034 1.5148599 1.5148599 1.5727139 1.5727139 1.6671090 1.6671090 1.7044341 1.7044341 1.7816060 1.7816060 1.8525161 1.8525161 1.9938533 1.9938533 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13216 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252032 -5.7252032 -3.2453420 -3.2453420 -3.2396401 -3.2396401 -3.2141672 -3.2141672 -1.9870878 -1.9870878 -1.9840070 -1.9840070 -1.9829004 -1.9829004 -1.9816016 -1.9816016 -1.9779773 -1.9779773 -1.9778926 -1.9778926 -1.9771948 -1.9771948 -1.9764929 -1.9764929 -1.9745213 -1.9745213 -1.9731958 -1.9731958 -0.3032902 -0.3032902 -0.2059497 -0.2059497 0.2972599 0.2972599 0.3753824 0.3753824 0.4900538 0.4900538 0.4935259 0.4935259 0.5332467 0.5332467 0.5820273 0.5820273 0.6099732 0.6099732 0.7222631 0.7222631 0.8461740 0.8461740 0.8531334 0.8531334 0.9559406 0.9559406 1.1970970 1.1970970 1.3632300 1.3632300 1.4644145 1.4644145 1.5141245 1.5141245 1.5726813 1.5726813 1.6666137 1.6666137 1.7054411 1.7054411 1.7812048 1.7812048 1.8520104 1.8520104 1.9935417 1.9935417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13271 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252028 -5.7252028 -3.2453474 -3.2453474 -3.2396395 -3.2396395 -3.2141667 -3.2141667 -1.9870842 -1.9870842 -1.9840085 -1.9840085 -1.9828956 -1.9828956 -1.9816030 -1.9816030 -1.9779790 -1.9779790 -1.9778939 -1.9778939 -1.9771944 -1.9771944 -1.9764916 -1.9764916 -1.9745212 -1.9745212 -1.9731956 -1.9731956 -0.3031383 -0.3031383 -0.2057721 -0.2057721 0.2973894 0.2973894 0.3753645 0.3753645 0.4900979 0.4900979 0.4933716 0.4933716 0.5332444 0.5332444 0.5820180 0.5820180 0.6099876 0.6099876 0.7222084 0.7222084 0.8455541 0.8455541 0.8524498 0.8524498 0.9559683 0.9559683 1.1970756 1.1970756 1.3633497 1.3633497 1.4649077 1.4649077 1.5133877 1.5133877 1.5726646 1.5726646 1.6661204 1.6661204 1.7064494 1.7064494 1.7808042 1.7808042 1.8515096 1.8515096 1.9932322 1.9932322 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13326 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252023 -5.7252023 -3.2453522 -3.2453522 -3.2396385 -3.2396385 -3.2141658 -3.2141658 -1.9870746 -1.9870746 -1.9839832 -1.9839832 -1.9828895 -1.9828895 -1.9815881 -1.9815881 -1.9779573 -1.9779573 -1.9778876 -1.9778876 -1.9771937 -1.9771937 -1.9764739 -1.9764739 -1.9745208 -1.9745208 -1.9731774 -1.9731774 -0.3029859 -0.3029859 -0.2055938 -0.2055938 0.2975195 0.2975195 0.3753465 0.3753465 0.4901423 0.4901423 0.4932207 0.4932207 0.5332459 0.5332459 0.5820070 0.5820070 0.6100124 0.6100124 0.7221531 0.7221531 0.8449386 0.8449386 0.8517672 0.8517672 0.9559983 0.9559983 1.1970533 1.1970533 1.3634696 1.3634696 1.4653829 1.4653829 1.5126495 1.5126495 1.5726652 1.5726652 1.6656293 1.6656293 1.7074614 1.7074614 1.7804048 1.7804048 1.8510162 1.8510162 1.9929262 1.9929262 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13381 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252019 -5.7252019 -3.2453577 -3.2453577 -3.2396379 -3.2396379 -3.2141653 -3.2141653 -1.9870711 -1.9870711 -1.9839847 -1.9839847 -1.9828847 -1.9828847 -1.9815895 -1.9815895 -1.9779590 -1.9779590 -1.9778889 -1.9778889 -1.9771934 -1.9771934 -1.9764726 -1.9764726 -1.9745207 -1.9745207 -1.9731772 -1.9731772 -0.3028329 -0.3028329 -0.2054148 -0.2054148 0.2976499 0.2976499 0.3753274 0.3753274 0.4901858 0.4901858 0.4930675 0.4930675 0.5332436 0.5332436 0.5819929 0.5819929 0.6100274 0.6100274 0.7220969 0.7220969 0.8443244 0.8443244 0.8510853 0.8510853 0.9560266 0.9560266 1.1970299 1.1970299 1.3635879 1.3635879 1.4658394 1.4658394 1.5119098 1.5119098 1.5726811 1.5726811 1.6651404 1.6651404 1.7084713 1.7084713 1.7800060 1.7800060 1.8505251 1.8505251 1.9926207 1.9926207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13436 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252014 -5.7252014 -3.2453623 -3.2453623 -3.2396372 -3.2396372 -3.2141647 -3.2141647 -1.9870355 -1.9870355 -1.9839838 -1.9839838 -1.9828784 -1.9828784 -1.9815754 -1.9815754 -1.9779575 -1.9779575 -1.9778873 -1.9778873 -1.9771930 -1.9771930 -1.9764637 -1.9764637 -1.9745203 -1.9745203 -1.9731759 -1.9731759 -0.3026790 -0.3026790 -0.2052351 -0.2052351 0.2977816 0.2977816 0.3753083 0.3753083 0.4902321 0.4902321 0.4929182 0.4929182 0.5332432 0.5332432 0.5819789 0.5819789 0.6100431 0.6100431 0.7220403 0.7220403 0.8437162 0.8437162 0.8504052 0.8504052 0.9560555 0.9560555 1.1970067 1.1970067 1.3637056 1.3637056 1.4662805 1.4662805 1.5111689 1.5111689 1.5727149 1.5727149 1.6646538 1.6646538 1.7094833 1.7094833 1.7796088 1.7796088 1.8500398 1.8500398 1.9923172 1.9923172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13491 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252010 -5.7252010 -3.2453678 -3.2453678 -3.2396366 -3.2396366 -3.2141642 -3.2141642 -1.9870320 -1.9870320 -1.9839852 -1.9839852 -1.9828736 -1.9828736 -1.9815770 -1.9815770 -1.9779592 -1.9779592 -1.9778886 -1.9778886 -1.9771926 -1.9771926 -1.9764624 -1.9764624 -1.9745203 -1.9745203 -1.9731756 -1.9731756 -0.3025248 -0.3025248 -0.2050548 -0.2050548 0.2979127 0.2979127 0.3752881 0.3752881 0.4902749 0.4902749 0.4927661 0.4927661 0.5332409 0.5332409 0.5819600 0.5819600 0.6100587 0.6100587 0.7219825 0.7219825 0.8431078 0.8431078 0.8497251 0.8497251 0.9560845 0.9560845 1.1969814 1.1969814 1.3638225 1.3638225 1.4666995 1.4666995 1.5104267 1.5104267 1.5727641 1.5727641 1.6641695 1.6641695 1.7104935 1.7104935 1.7792129 1.7792129 1.8495585 1.8495585 1.9920156 1.9920156 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13546 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252006 -5.7252006 -3.2453733 -3.2453733 -3.2396360 -3.2396360 -3.2141637 -3.2141637 -1.9870284 -1.9870284 -1.9839867 -1.9839867 -1.9828687 -1.9828687 -1.9815785 -1.9815785 -1.9779610 -1.9779610 -1.9778899 -1.9778899 -1.9771923 -1.9771923 -1.9764611 -1.9764611 -1.9745202 -1.9745202 -1.9731754 -1.9731754 -0.3023700 -0.3023700 -0.2048737 -0.2048737 0.2980443 0.2980443 0.3752673 0.3752673 0.4903174 0.4903174 0.4926146 0.4926146 0.5332385 0.5332385 0.5819386 0.5819386 0.6100747 0.6100747 0.7219239 0.7219239 0.8425023 0.8425023 0.8490460 0.8490460 0.9561138 0.9561138 1.1969551 1.1969551 1.3639387 1.3639387 1.4670993 1.4670993 1.5096834 1.5096834 1.5728301 1.5728301 1.6636876 1.6636876 1.7115032 1.7115032 1.7788188 1.7788188 1.8490822 1.8490822 1.9917160 1.9917160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13601 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252001 -5.7252001 -3.2453789 -3.2453789 -3.2396354 -3.2396354 -3.2141632 -3.2141632 -1.9870249 -1.9870249 -1.9839882 -1.9839882 -1.9828639 -1.9828639 -1.9815800 -1.9815800 -1.9779627 -1.9779627 -1.9778912 -1.9778912 -1.9771919 -1.9771919 -1.9764598 -1.9764598 -1.9745201 -1.9745201 -1.9731752 -1.9731752 -0.3022145 -0.3022145 -0.2046919 -0.2046919 0.2981763 0.2981763 0.3752459 0.3752459 0.4903595 0.4903595 0.4924636 0.4924636 0.5332361 0.5332361 0.5819149 0.5819149 0.6100909 0.6100909 0.7218644 0.7218644 0.8418998 0.8418998 0.8483679 0.8483679 0.9561434 0.9561434 1.1969279 1.1969279 1.3640541 1.3640541 1.4674799 1.4674799 1.5089390 1.5089390 1.5729130 1.5729130 1.6632082 1.6632082 1.7125122 1.7125122 1.7784271 1.7784271 1.8486109 1.8486109 1.9914185 1.9914185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13656 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251997 -5.7251997 -3.2453844 -3.2453844 -3.2396348 -3.2396348 -3.2141627 -3.2141627 -1.9870213 -1.9870213 -1.9839897 -1.9839897 -1.9828590 -1.9828590 -1.9815816 -1.9815816 -1.9779644 -1.9779644 -1.9778926 -1.9778926 -1.9771915 -1.9771915 -1.9764585 -1.9764585 -1.9745201 -1.9745201 -1.9731750 -1.9731750 -0.3020585 -0.3020585 -0.2045094 -0.2045094 0.2983087 0.2983087 0.3752239 0.3752239 0.4904012 0.4904012 0.4923133 0.4923133 0.5332337 0.5332337 0.5818889 0.5818889 0.6101074 0.6101074 0.7218041 0.7218041 0.8413003 0.8413003 0.8476909 0.8476909 0.9561733 0.9561733 1.1968996 1.1968996 1.3641687 1.3641687 1.4678411 1.4678411 1.5081937 1.5081937 1.5730129 1.5730129 1.6627314 1.6627314 1.7135198 1.7135198 1.7780380 1.7780380 1.8481444 1.8481444 1.9911229 1.9911229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13711 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251993 -5.7251993 -3.2453900 -3.2453900 -3.2396342 -3.2396342 -3.2141622 -3.2141622 -1.9870177 -1.9870177 -1.9839912 -1.9839912 -1.9828541 -1.9828541 -1.9815831 -1.9815831 -1.9779662 -1.9779662 -1.9778939 -1.9778939 -1.9771912 -1.9771912 -1.9764572 -1.9764572 -1.9745200 -1.9745200 -1.9731748 -1.9731748 -0.3019019 -0.3019019 -0.2043262 -0.2043262 0.2984414 0.2984414 0.3752013 0.3752013 0.4904426 0.4904426 0.4921635 0.4921635 0.5332312 0.5332312 0.5818604 0.5818604 0.6101241 0.6101241 0.7217429 0.7217429 0.8407038 0.8407038 0.8470149 0.8470149 0.9562035 0.9562035 1.1968704 1.1968704 1.3642824 1.3642824 1.4681828 1.4681828 1.5074473 1.5074473 1.5731298 1.5731298 1.6622574 1.6622574 1.7145257 1.7145257 1.7776519 1.7776519 1.8476829 1.8476829 1.9908292 1.9908292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13767 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251988 -5.7251988 -3.2453956 -3.2453956 -3.2396336 -3.2396336 -3.2141617 -3.2141617 -1.9870141 -1.9870141 -1.9839927 -1.9839927 -1.9828492 -1.9828492 -1.9815847 -1.9815847 -1.9779679 -1.9779679 -1.9778952 -1.9778952 -1.9771908 -1.9771908 -1.9764558 -1.9764558 -1.9745199 -1.9745199 -1.9731746 -1.9731746 -0.3017447 -0.3017447 -0.2041422 -0.2041422 0.2985746 0.2985746 0.3751780 0.3751780 0.4904837 0.4904837 0.4920142 0.4920142 0.5332288 0.5332288 0.5818295 0.5818295 0.6101411 0.6101411 0.7216808 0.7216808 0.8401103 0.8401103 0.8463400 0.8463400 0.9562340 0.9562340 1.1968402 1.1968402 1.3643953 1.3643953 1.4685048 1.4685048 1.5067001 1.5067001 1.5732636 1.5732636 1.6617862 1.6617862 1.7155294 1.7155294 1.7772695 1.7772695 1.8472263 1.8472263 1.9905376 1.9905376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13822 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251984 -5.7251984 -3.2454012 -3.2454012 -3.2396330 -3.2396330 -3.2141612 -3.2141612 -1.9870105 -1.9870105 -1.9839942 -1.9839942 -1.9828442 -1.9828442 -1.9815862 -1.9815862 -1.9779697 -1.9779697 -1.9778965 -1.9778965 -1.9771904 -1.9771904 -1.9764545 -1.9764545 -1.9745199 -1.9745199 -1.9731744 -1.9731744 -0.3015869 -0.3015869 -0.2039576 -0.2039576 0.2987082 0.2987082 0.3751541 0.3751541 0.4905243 0.4905243 0.4918656 0.4918656 0.5332263 0.5332263 0.5817963 0.5817963 0.6101583 0.6101583 0.7216179 0.7216179 0.8395199 0.8395199 0.8456662 0.8456662 0.9562648 0.9562648 1.1968090 1.1968090 1.3645073 1.3645073 1.4688072 1.4688072 1.5059520 1.5059520 1.5734144 1.5734144 1.6613179 1.6613179 1.7165304 1.7165304 1.7768910 1.7768910 1.8467747 1.8467747 1.9902479 1.9902479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13877 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251980 -5.7251980 -3.2454068 -3.2454068 -3.2396324 -3.2396324 -3.2141607 -3.2141607 -1.9870069 -1.9870069 -1.9839957 -1.9839957 -1.9828393 -1.9828393 -1.9815878 -1.9815878 -1.9779714 -1.9779714 -1.9778978 -1.9778978 -1.9771901 -1.9771901 -1.9764531 -1.9764531 -1.9745198 -1.9745198 -1.9731742 -1.9731742 -0.3014285 -0.3014285 -0.2037722 -0.2037722 0.2988422 0.2988422 0.3751296 0.3751296 0.4905645 0.4905645 0.4917175 0.4917175 0.5332238 0.5332238 0.5817607 0.5817607 0.6101757 0.6101757 0.7215542 0.7215542 0.8389325 0.8389325 0.8449937 0.8449937 0.9562959 0.9562959 1.1967768 1.1967768 1.3646183 1.3646183 1.4690899 1.4690899 1.5052032 1.5052032 1.5735822 1.5735822 1.6608528 1.6608528 1.7175280 1.7175280 1.7765171 1.7765171 1.8463280 1.8463280 1.9899602 1.9899602 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13932 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251975 -5.7251975 -3.2454124 -3.2454124 -3.2396318 -3.2396318 -3.2141602 -3.2141602 -1.9870033 -1.9870033 -1.9839972 -1.9839972 -1.9828343 -1.9828343 -1.9815893 -1.9815893 -1.9779732 -1.9779732 -1.9778991 -1.9778991 -1.9771897 -1.9771897 -1.9764518 -1.9764518 -1.9745197 -1.9745197 -1.9731740 -1.9731740 -0.3012695 -0.3012695 -0.2035862 -0.2035862 0.2989766 0.2989766 0.3751045 0.3751045 0.4906044 0.4906044 0.4915700 0.4915700 0.5332213 0.5332213 0.5817227 0.5817227 0.6101933 0.6101933 0.7214895 0.7214895 0.8383483 0.8383483 0.8443223 0.8443223 0.9563272 0.9563272 1.1967436 1.1967436 1.3647284 1.3647284 1.4693528 1.4693528 1.5044537 1.5044537 1.5737667 1.5737667 1.6603909 1.6603909 1.7185216 1.7185216 1.7761483 1.7761483 1.8458863 1.8458863 1.9896744 1.9896744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13987 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251971 -5.7251971 -3.2454181 -3.2454181 -3.2396312 -3.2396312 -3.2141597 -3.2141597 -1.9869996 -1.9869996 -1.9839987 -1.9839987 -1.9828293 -1.9828293 -1.9815909 -1.9815909 -1.9779749 -1.9779749 -1.9779005 -1.9779005 -1.9771893 -1.9771893 -1.9764504 -1.9764504 -1.9745197 -1.9745197 -1.9731737 -1.9731737 -0.3011100 -0.3011100 -0.2033994 -0.2033994 0.2991113 0.2991113 0.3750787 0.3750787 0.4906438 0.4906438 0.4914231 0.4914231 0.5332188 0.5332188 0.5816823 0.5816823 0.6102110 0.6102110 0.7214239 0.7214239 0.8377673 0.8377673 0.8436521 0.8436521 0.9563589 0.9563589 1.1967094 1.1967094 1.3648375 1.3648375 1.4695959 1.4695959 1.5037035 1.5037035 1.5739678 1.5739678 1.6599324 1.6599324 1.7195106 1.7195106 1.7757854 1.7757854 1.8454496 1.8454496 1.9893906 1.9893906 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14042 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251966 -5.7251966 -3.2454237 -3.2454237 -3.2396306 -3.2396306 -3.2141592 -3.2141592 -1.9869960 -1.9869960 -1.9840002 -1.9840002 -1.9828244 -1.9828244 -1.9815924 -1.9815924 -1.9779767 -1.9779767 -1.9779018 -1.9779018 -1.9771890 -1.9771890 -1.9764491 -1.9764491 -1.9745196 -1.9745196 -1.9731735 -1.9731735 -0.3009498 -0.3009498 -0.2032119 -0.2032119 0.2992465 0.2992465 0.3750522 0.3750522 0.4906828 0.4906828 0.4912768 0.4912768 0.5332163 0.5332163 0.5816396 0.5816396 0.6102290 0.6102290 0.7213574 0.7213574 0.8371894 0.8371894 0.8429833 0.8429833 0.9563908 0.9563908 1.1966741 1.1966741 1.3649455 1.3649455 1.4698194 1.4698194 1.5029528 1.5029528 1.5741854 1.5741854 1.6594775 1.6594775 1.7204942 1.7204942 1.7754288 1.7754288 1.8450178 1.8450178 1.9891087 1.9891087 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14097 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251962 -5.7251962 -3.2454294 -3.2454294 -3.2396299 -3.2396299 -3.2141587 -3.2141587 -1.9869923 -1.9869923 -1.9840018 -1.9840018 -1.9828194 -1.9828194 -1.9815940 -1.9815940 -1.9779784 -1.9779784 -1.9779031 -1.9779031 -1.9771886 -1.9771886 -1.9764477 -1.9764477 -1.9745195 -1.9745195 -1.9731733 -1.9731733 -0.3007890 -0.3007890 -0.2030237 -0.2030237 0.2993820 0.2993820 0.3750251 0.3750251 0.4907213 0.4907213 0.4911310 0.4911310 0.5332138 0.5332138 0.5815945 0.5815945 0.6102471 0.6102471 0.7212899 0.7212899 0.8366147 0.8366147 0.8423157 0.8423157 0.9564230 0.9564230 1.1966378 1.1966378 1.3650525 1.3650525 1.4700232 1.4700232 1.5022015 1.5022015 1.5744193 1.5744193 1.6590262 1.6590262 1.7214717 1.7214717 1.7750795 1.7750795 1.8445909 1.8445909 1.9888288 1.9888288 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14152 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251957 -5.7251957 -3.2454351 -3.2454351 -3.2396293 -3.2396293 -3.2141582 -3.2141582 -1.9869887 -1.9869887 -1.9840033 -1.9840033 -1.9828143 -1.9828143 -1.9815955 -1.9815955 -1.9779802 -1.9779802 -1.9779045 -1.9779045 -1.9771882 -1.9771882 -1.9764463 -1.9764463 -1.9745194 -1.9745194 -1.9731731 -1.9731731 -0.3006276 -0.3006276 -0.2028348 -0.2028348 0.2995180 0.2995180 0.3749973 0.3749973 0.4907594 0.4907594 0.4909859 0.4909859 0.5332113 0.5332113 0.5815471 0.5815471 0.6102653 0.6102653 0.7212215 0.7212215 0.8360432 0.8360432 0.8416495 0.8416495 0.9564555 0.9564555 1.1966005 1.1966005 1.3651584 1.3651584 1.4702074 1.4702074 1.5014497 1.5014497 1.5746693 1.5746693 1.6585789 1.6585789 1.7224421 1.7224421 1.7747383 1.7747383 1.8441690 1.8441690 1.9885507 1.9885507 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14207 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251953 -5.7251953 -3.2454408 -3.2454408 -3.2396287 -3.2396287 -3.2141577 -3.2141577 -1.9869850 -1.9869850 -1.9840048 -1.9840048 -1.9828093 -1.9828093 -1.9815971 -1.9815971 -1.9779820 -1.9779820 -1.9779058 -1.9779058 -1.9771878 -1.9771878 -1.9764449 -1.9764449 -1.9745194 -1.9745194 -1.9731729 -1.9731729 -0.3004657 -0.3004657 -0.2026452 -0.2026452 0.2996543 0.2996543 0.3749688 0.3749688 0.4907971 0.4907971 0.4908413 0.4908413 0.5332088 0.5332088 0.5814973 0.5814973 0.6102836 0.6102836 0.7211522 0.7211522 0.8354750 0.8354750 0.8409847 0.8409847 0.9564882 0.9564882 1.1965622 1.1965622 1.3652632 1.3652632 1.4703721 1.4703721 1.5006975 1.5006975 1.5749350 1.5749350 1.6581358 1.6581358 1.7234046 1.7234046 1.7744060 1.7744060 1.8437521 1.8437521 1.9882746 1.9882746 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14262 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251949 -5.7251949 -3.2454465 -3.2454465 -3.2396281 -3.2396281 -3.2141572 -3.2141572 -1.9869813 -1.9869813 -1.9840064 -1.9840064 -1.9828043 -1.9828043 -1.9815987 -1.9815987 -1.9779838 -1.9779838 -1.9779072 -1.9779072 -1.9771875 -1.9771875 -1.9764436 -1.9764436 -1.9745193 -1.9745193 -1.9731726 -1.9731726 -0.3003031 -0.3003031 -0.2024549 -0.2024549 0.2997910 0.2997910 0.3749396 0.3749396 0.4906973 0.4906973 0.4908342 0.4908342 0.5332063 0.5332063 0.5814452 0.5814452 0.6103020 0.6103020 0.7210818 0.7210818 0.8349100 0.8349100 0.8403213 0.8403213 0.9565212 0.9565212 1.1965228 1.1965228 1.3653668 1.3653668 1.4705175 1.4705175 1.4999449 1.4999449 1.5752161 1.5752161 1.6576969 1.6576969 1.7243581 1.7243581 1.7740837 1.7740837 1.8433402 1.8433402 1.9880004 1.9880004 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14317 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251944 -5.7251944 -3.2454523 -3.2454523 -3.2396275 -3.2396275 -3.2141566 -3.2141566 -1.9869776 -1.9869776 -1.9840079 -1.9840079 -1.9827992 -1.9827992 -1.9816003 -1.9816003 -1.9779856 -1.9779856 -1.9779085 -1.9779085 -1.9771871 -1.9771871 -1.9764422 -1.9764422 -1.9745192 -1.9745192 -1.9731724 -1.9731724 -0.3001400 -0.3001400 -0.2022639 -0.2022639 0.2999281 0.2999281 0.3749098 0.3749098 0.4905539 0.4905539 0.4908709 0.4908709 0.5332038 0.5332038 0.5813907 0.5813907 0.6103206 0.6103206 0.7210105 0.7210105 0.8343484 0.8343484 0.8396593 0.8396593 0.9565545 0.9565545 1.1964824 1.1964824 1.3654691 1.3654691 1.4706438 1.4706438 1.4991919 1.4991919 1.5755122 1.5755122 1.6572626 1.6572626 1.7253015 1.7253015 1.7737724 1.7737724 1.8429332 1.8429332 1.9877280 1.9877280 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14372 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251940 -5.7251940 -3.2454580 -3.2454580 -3.2396269 -3.2396269 -3.2141561 -3.2141561 -1.9869739 -1.9869739 -1.9840094 -1.9840094 -1.9827941 -1.9827941 -1.9816018 -1.9816018 -1.9779873 -1.9779873 -1.9779099 -1.9779099 -1.9771867 -1.9771867 -1.9764408 -1.9764408 -1.9745192 -1.9745192 -1.9731722 -1.9731722 -0.2999763 -0.2999763 -0.2020722 -0.2020722 0.3000655 0.3000655 0.3748792 0.3748792 0.4904111 0.4904111 0.4909071 0.4909071 0.5332013 0.5332013 0.5813339 0.5813339 0.6103391 0.6103391 0.7209382 0.7209382 0.8337900 0.8337900 0.8389989 0.8389989 0.9565880 0.9565880 1.1964409 1.1964409 1.3655703 1.3655703 1.4707510 1.4707510 1.4984387 1.4984387 1.5758231 1.5758231 1.6568332 1.6568332 1.7262335 1.7262335 1.7734732 1.7734732 1.8425312 1.8425312 1.9874576 1.9874576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14427 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251935 -5.7251935 -3.2454638 -3.2454638 -3.2396262 -3.2396262 -3.2141556 -3.2141556 -1.9869702 -1.9869702 -1.9840110 -1.9840110 -1.9827890 -1.9827890 -1.9816034 -1.9816034 -1.9779891 -1.9779891 -1.9779112 -1.9779112 -1.9771863 -1.9771863 -1.9764394 -1.9764394 -1.9745191 -1.9745191 -1.9731720 -1.9731720 -0.2998120 -0.2998120 -0.2018797 -0.2018797 0.3002034 0.3002034 0.3748480 0.3748480 0.4902689 0.4902689 0.4909429 0.4909429 0.5331989 0.5331989 0.5812748 0.5812748 0.6103578 0.6103578 0.7208649 0.7208649 0.8332350 0.8332350 0.8383399 0.8383399 0.9566218 0.9566218 1.1963984 1.1963984 1.3656701 1.3656701 1.4708395 1.4708395 1.4976852 1.4976852 1.5761482 1.5761482 1.6564087 1.6564087 1.7271530 1.7271530 1.7731876 1.7731876 1.8421341 1.8421341 1.9871890 1.9871890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14482 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251931 -5.7251931 -3.2454696 -3.2454696 -3.2396256 -3.2396256 -3.2141551 -3.2141551 -1.9869664 -1.9869664 -1.9840125 -1.9840125 -1.9827839 -1.9827839 -1.9816050 -1.9816050 -1.9779909 -1.9779909 -1.9779126 -1.9779126 -1.9771860 -1.9771860 -1.9764380 -1.9764380 -1.9745190 -1.9745190 -1.9731717 -1.9731717 -0.2996471 -0.2996471 -0.2016866 -0.2016866 0.3003416 0.3003416 0.3748160 0.3748160 0.4901272 0.4901272 0.4909781 0.4909781 0.5331964 0.5331964 0.5812133 0.5812133 0.6103765 0.6103765 0.7207906 0.7207906 0.8326834 0.8326834 0.8376825 0.8376825 0.9566558 0.9566558 1.1963548 1.1963548 1.3657687 1.3657687 1.4709094 1.4709094 1.4969316 1.4969316 1.5764870 1.5764870 1.6559896 1.6559896 1.7280584 1.7280584 1.7729169 1.7729169 1.8417420 1.8417420 1.9869223 1.9869223 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14537 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251926 -5.7251926 -3.2454754 -3.2454754 -3.2396250 -3.2396250 -3.2141546 -3.2141546 -1.9869627 -1.9869627 -1.9840141 -1.9840141 -1.9827788 -1.9827788 -1.9816066 -1.9816066 -1.9779927 -1.9779927 -1.9779139 -1.9779139 -1.9771856 -1.9771856 -1.9764366 -1.9764366 -1.9745189 -1.9745189 -1.9731715 -1.9731715 -0.2994816 -0.2994816 -0.2014928 -0.2014928 0.3004802 0.3004802 0.3747833 0.3747833 0.4899862 0.4899862 0.4910127 0.4910127 0.5331940 0.5331940 0.5811495 0.5811495 0.6103952 0.6103952 0.7207152 0.7207152 0.8321351 0.8321351 0.8370267 0.8370267 0.9566900 0.9566900 1.1963102 1.1963102 1.3658658 1.3658658 1.4709610 1.4709610 1.4961778 1.4961778 1.5768392 1.5768392 1.6555761 1.6555761 1.7289482 1.7289482 1.7726626 1.7726626 1.8413548 1.8413548 1.9866574 1.9866574 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14593 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251921 -5.7251921 -3.2454812 -3.2454812 -3.2396243 -3.2396243 -3.2141540 -3.2141540 -1.9869590 -1.9869590 -1.9840156 -1.9840156 -1.9827737 -1.9827737 -1.9816082 -1.9816082 -1.9779945 -1.9779945 -1.9779153 -1.9779153 -1.9771852 -1.9771852 -1.9764352 -1.9764352 -1.9745188 -1.9745188 -1.9731713 -1.9731713 -0.2993155 -0.2993155 -0.2012982 -0.2012982 0.3006191 0.3006191 0.3747499 0.3747499 0.4898458 0.4898458 0.4910469 0.4910469 0.5331916 0.5331916 0.5810835 0.5810835 0.6104139 0.6104139 0.7206388 0.7206388 0.8315903 0.8315903 0.8363725 0.8363725 0.9567245 0.9567245 1.1962645 1.1962645 1.3659616 1.3659616 1.4709946 1.4709946 1.4954238 1.4954238 1.5772041 1.5772041 1.6551686 1.6551686 1.7298207 1.7298207 1.7724263 1.7724263 1.8409726 1.8409726 1.9863943 1.9863943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14648 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251917 -5.7251917 -3.2454871 -3.2454871 -3.2396237 -3.2396237 -3.2141535 -3.2141535 -1.9869552 -1.9869552 -1.9840172 -1.9840172 -1.9827685 -1.9827685 -1.9816098 -1.9816098 -1.9779963 -1.9779963 -1.9779166 -1.9779166 -1.9771848 -1.9771848 -1.9764337 -1.9764337 -1.9745188 -1.9745188 -1.9731710 -1.9731710 -0.2991488 -0.2991488 -0.2011030 -0.2011030 0.3007584 0.3007584 0.3747158 0.3747158 0.4897059 0.4897059 0.4910805 0.4910805 0.5331892 0.5331892 0.5810151 0.5810151 0.6104325 0.6104325 0.7205614 0.7205614 0.8310489 0.8310489 0.8357199 0.8357199 0.9567593 0.9567593 1.1962177 1.1962177 1.3660559 1.3660559 1.4710103 1.4710103 1.4946699 1.4946699 1.5775811 1.5775811 1.6547673 1.6547673 1.7306741 1.7306741 1.7722099 1.7722099 1.8405954 1.8405954 1.9861331 1.9861331 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14703 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251912 -5.7251912 -3.2454929 -3.2454929 -3.2396231 -3.2396231 -3.2141530 -3.2141530 -1.9869514 -1.9869514 -1.9840187 -1.9840187 -1.9827634 -1.9827634 -1.9816113 -1.9816113 -1.9779981 -1.9779981 -1.9779180 -1.9779180 -1.9771844 -1.9771844 -1.9764323 -1.9764323 -1.9745187 -1.9745187 -1.9731708 -1.9731708 -0.2989816 -0.2989816 -0.2009070 -0.2009070 0.3008981 0.3008981 0.3746809 0.3746809 0.4895667 0.4895667 0.4911135 0.4911135 0.5331868 0.5331868 0.5809444 0.5809444 0.6104512 0.6104512 0.7204828 0.7204828 0.8305110 0.8305110 0.8350691 0.8350691 0.9567942 0.9567942 1.1961698 1.1961698 1.3661488 1.3661488 1.4710087 1.4710087 1.4939159 1.4939159 1.5779698 1.5779698 1.6543726 1.6543726 1.7315065 1.7315065 1.7720152 1.7720152 1.8402231 1.8402231 1.9858736 1.9858736 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14758 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251908 -5.7251908 -3.2454988 -3.2454988 -3.2396224 -3.2396224 -3.2141525 -3.2141525 -1.9869477 -1.9869477 -1.9840203 -1.9840203 -1.9827582 -1.9827582 -1.9816129 -1.9816129 -1.9780000 -1.9780000 -1.9779194 -1.9779194 -1.9771840 -1.9771840 -1.9764309 -1.9764309 -1.9745186 -1.9745186 -1.9731706 -1.9731706 -0.2988137 -0.2988137 -0.2007104 -0.2007104 0.3010382 0.3010382 0.3746453 0.3746453 0.4894281 0.4894281 0.4911460 0.4911460 0.5331845 0.5331845 0.5808715 0.5808715 0.6104698 0.6104698 0.7204032 0.7204032 0.8299766 0.8299766 0.8344200 0.8344200 0.9568294 0.9568294 1.1961208 1.1961208 1.3662401 1.3662401 1.4709899 1.4709899 1.4931619 1.4931619 1.5783693 1.5783693 1.6539848 1.6539848 1.7323158 1.7323158 1.7718443 1.7718443 1.8398557 1.8398557 1.9856160 1.9856160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14813 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251903 -5.7251903 -3.2455047 -3.2455047 -3.2396218 -3.2396218 -3.2141519 -3.2141519 -1.9869439 -1.9869439 -1.9840219 -1.9840219 -1.9827530 -1.9827530 -1.9816145 -1.9816145 -1.9780018 -1.9780018 -1.9779207 -1.9779207 -1.9771836 -1.9771836 -1.9764295 -1.9764295 -1.9745185 -1.9745185 -1.9731703 -1.9731703 -0.2986453 -0.2986453 -0.2005130 -0.2005130 0.3011786 0.3011786 0.3746089 0.3746089 0.4892900 0.4892900 0.4911779 0.4911779 0.5331822 0.5331822 0.5807963 0.5807963 0.6104884 0.6104884 0.7203225 0.7203225 0.8294456 0.8294456 0.8337726 0.8337726 0.9568648 0.9568648 1.1960708 1.1960708 1.3663298 1.3663298 1.4709543 1.4709543 1.4924080 1.4924080 1.5787790 1.5787790 1.6536045 1.6536045 1.7330998 1.7330998 1.7716994 1.7716994 1.8394933 1.8394933 1.9853601 1.9853601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14868 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251899 -5.7251899 -3.2455106 -3.2455106 -3.2396212 -3.2396212 -3.2141514 -3.2141514 -1.9869401 -1.9869401 -1.9840235 -1.9840235 -1.9827478 -1.9827478 -1.9816161 -1.9816161 -1.9780036 -1.9780036 -1.9779221 -1.9779221 -1.9771832 -1.9771832 -1.9764280 -1.9764280 -1.9745184 -1.9745184 -1.9731701 -1.9731701 -0.2984763 -0.2984763 -0.2003149 -0.2003149 0.3013194 0.3013194 0.3745717 0.3745717 0.4891526 0.4891526 0.4912092 0.4912092 0.5331800 0.5331800 0.5807188 0.5807188 0.6105069 0.6105069 0.7202406 0.7202406 0.8289182 0.8289182 0.8331270 0.8331270 0.9569005 0.9569005 1.1960196 1.1960196 1.3664178 1.3664178 1.4709022 1.4709022 1.4916541 1.4916541 1.5791983 1.5791983 1.6532319 1.6532319 1.7338563 1.7338563 1.7715826 1.7715826 1.8391358 1.8391358 1.9851060 1.9851060 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14923 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251894 -5.7251894 -3.2455165 -3.2455165 -3.2396205 -3.2396205 -3.2141509 -3.2141509 -1.9869363 -1.9869363 -1.9840250 -1.9840250 -1.9827426 -1.9827426 -1.9816177 -1.9816177 -1.9780054 -1.9780054 -1.9779235 -1.9779235 -1.9771828 -1.9771828 -1.9764266 -1.9764266 -1.9745184 -1.9745184 -1.9731699 -1.9731699 -0.2983067 -0.2983067 -0.2001162 -0.2001162 0.3014605 0.3014605 0.3745338 0.3745338 0.4890157 0.4890157 0.4912399 0.4912399 0.5331778 0.5331778 0.5806390 0.5806390 0.6105253 0.6105253 0.7201576 0.7201576 0.8283944 0.8283944 0.8324833 0.8324833 0.9569363 0.9569363 1.1959674 1.1959674 1.3665043 1.3665043 1.4708341 1.4708341 1.4909005 1.4909005 1.5796263 1.5796263 1.6528674 1.6528674 1.7345829 1.7345829 1.7714965 1.7714965 1.8387832 1.8387832 1.9848536 1.9848536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14978 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251889 -5.7251889 -3.2455224 -3.2455224 -3.2396199 -3.2396199 -3.2141504 -3.2141504 -1.9869324 -1.9869324 -1.9840266 -1.9840266 -1.9827374 -1.9827374 -1.9816193 -1.9816193 -1.9780072 -1.9780072 -1.9779249 -1.9779249 -1.9771824 -1.9771824 -1.9764251 -1.9764251 -1.9745183 -1.9745183 -1.9731696 -1.9731696 -0.2981365 -0.2981365 -0.1999167 -0.1999167 0.3016020 0.3016020 0.3744951 0.3744951 0.4888795 0.4888795 0.4912700 0.4912700 0.5331756 0.5331756 0.5805570 0.5805570 0.6105435 0.6105435 0.7200735 0.7200735 0.8278741 0.8278741 0.8318414 0.8318414 0.9569724 0.9569724 1.1959140 1.1959140 1.3665889 1.3665889 1.4707502 1.4707502 1.4901470 1.4901470 1.5800623 1.5800623 1.6525117 1.6525117 1.7352770 1.7352770 1.7714433 1.7714433 1.8384355 1.8384355 1.9846029 1.9846029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15033 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251885 -5.7251885 -3.2455284 -3.2455284 -3.2396192 -3.2396192 -3.2141498 -3.2141498 -1.9869286 -1.9869286 -1.9840282 -1.9840282 -1.9827322 -1.9827322 -1.9816209 -1.9816209 -1.9780091 -1.9780091 -1.9779262 -1.9779262 -1.9771821 -1.9771821 -1.9764237 -1.9764237 -1.9745182 -1.9745182 -1.9731694 -1.9731694 -0.2979657 -0.2979657 -0.1997165 -0.1997165 0.3017438 0.3017438 0.3744556 0.3744556 0.4887439 0.4887439 0.4912995 0.4912995 0.5331735 0.5331735 0.5804727 0.5804727 0.6105617 0.6105617 0.7199883 0.7199883 0.8273574 0.8273574 0.8312014 0.8312014 0.9570087 0.9570087 1.1958595 1.1958595 1.3666718 1.3666718 1.4706510 1.4706510 1.4893937 1.4893937 1.5805054 1.5805054 1.6521651 1.6521651 1.7359363 1.7359363 1.7714257 1.7714257 1.8380928 1.8380928 1.9843540 1.9843540 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15088 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251880 -5.7251880 -3.2455343 -3.2455343 -3.2396186 -3.2396186 -3.2141493 -3.2141493 -1.9869248 -1.9869248 -1.9840298 -1.9840298 -1.9827269 -1.9827269 -1.9816226 -1.9816226 -1.9780109 -1.9780109 -1.9779276 -1.9779276 -1.9771817 -1.9771817 -1.9764222 -1.9764222 -1.9745181 -1.9745181 -1.9731691 -1.9731691 -0.2977944 -0.2977944 -0.1995156 -0.1995156 0.3018860 0.3018860 0.3744154 0.3744154 0.4886089 0.4886089 0.4913283 0.4913283 0.5331715 0.5331715 0.5803862 0.5803862 0.6105797 0.6105797 0.7199018 0.7199018 0.8268443 0.8268443 0.8305634 0.8305634 0.9570452 0.9570452 1.1958039 1.1958039 1.3667529 1.3667529 1.4705369 1.4705369 1.4886406 1.4886406 1.5809549 1.5809549 1.6518281 1.6518281 1.7365582 1.7365582 1.7714459 1.7714459 1.8377549 1.8377549 1.9841067 1.9841067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15143 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251875 -5.7251875 -3.2455403 -3.2455403 -3.2396180 -3.2396180 -3.2141487 -3.2141487 -1.9869209 -1.9869209 -1.9840314 -1.9840314 -1.9827217 -1.9827217 -1.9816242 -1.9816242 -1.9780127 -1.9780127 -1.9779290 -1.9779290 -1.9771813 -1.9771813 -1.9764207 -1.9764207 -1.9745180 -1.9745180 -1.9731689 -1.9731689 -0.2976224 -0.2976224 -0.1993141 -0.1993141 0.3020285 0.3020285 0.3743743 0.3743743 0.4884744 0.4884744 0.4913565 0.4913565 0.5331695 0.5331695 0.5802974 0.5802974 0.6105976 0.6105976 0.7198142 0.7198142 0.8263349 0.8263349 0.8299273 0.8299273 0.9570819 0.9570819 1.1957472 1.1957472 1.3668321 1.3668321 1.4704082 1.4704082 1.4878879 1.4878879 1.5814098 1.5814098 1.6515014 1.6515014 1.7371405 1.7371405 1.7715064 1.7715064 1.8374220 1.8374220 1.9838612 1.9838612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15198 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251871 -5.7251871 -3.2455463 -3.2455463 -3.2396173 -3.2396173 -3.2141482 -3.2141482 -1.9869171 -1.9869171 -1.9840330 -1.9840330 -1.9827164 -1.9827164 -1.9816258 -1.9816258 -1.9780146 -1.9780146 -1.9779304 -1.9779304 -1.9771809 -1.9771809 -1.9764193 -1.9764193 -1.9745179 -1.9745179 -1.9731686 -1.9731686 -0.2974499 -0.2974499 -0.1991118 -0.1991118 0.3021714 0.3021714 0.3743324 0.3743324 0.4883406 0.4883406 0.4913840 0.4913840 0.5331676 0.5331676 0.5802065 0.5802065 0.6106153 0.6106153 0.7197254 0.7197254 0.8258291 0.8258291 0.8292932 0.8292932 0.9571188 0.9571188 1.1956894 1.1956894 1.3669094 1.3669094 1.4702654 1.4702654 1.4871355 1.4871355 1.5818692 1.5818692 1.6511854 1.6511854 1.7376807 1.7376807 1.7716093 1.7716093 1.8370939 1.8370939 1.9836172 1.9836172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15253 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251866 -5.7251866 -3.2455523 -3.2455523 -3.2396167 -3.2396167 -3.2141477 -3.2141477 -1.9869132 -1.9869132 -1.9840345 -1.9840345 -1.9827111 -1.9827111 -1.9816274 -1.9816274 -1.9780164 -1.9780164 -1.9779318 -1.9779318 -1.9771805 -1.9771805 -1.9764178 -1.9764178 -1.9745178 -1.9745178 -1.9731684 -1.9731684 -0.2972768 -0.2972768 -0.1989088 -0.1989088 0.3023146 0.3023146 0.3742898 0.3742898 0.4882074 0.4882074 0.4914108 0.4914108 0.5331657 0.5331657 0.5801133 0.5801133 0.6106328 0.6106328 0.7196354 0.7196354 0.8253271 0.8253271 0.8286611 0.8286611 0.9571559 0.9571559 1.1956304 1.1956304 1.3669847 1.3669847 1.4701088 1.4701088 1.4863834 1.4863834 1.5823321 1.5823321 1.6508807 1.6508807 1.7381770 1.7381770 1.7717569 1.7717569 1.8367707 1.8367707 1.9833750 1.9833750 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4413.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15308 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251861 -5.7251861 -3.2455583 -3.2455583 -3.2396160 -3.2396160 -3.2141471 -3.2141471 -1.9869093 -1.9869093 -1.9840361 -1.9840361 -1.9827058 -1.9827058 -1.9816290 -1.9816290 -1.9780183 -1.9780183 -1.9779332 -1.9779332 -1.9771801 -1.9771801 -1.9764163 -1.9764163 -1.9745178 -1.9745178 -1.9731682 -1.9731682 -0.2971031 -0.2971031 -0.1987051 -0.1987051 0.3024581 0.3024581 0.3742463 0.3742463 0.4880748 0.4880748 0.4914370 0.4914370 0.5331639 0.5331639 0.5800179 0.5800179 0.6106502 0.6106502 0.7195441 0.7195441 0.8248287 0.8248287 0.8280312 0.8280312 0.9571932 0.9571932 1.1955703 1.1955703 1.3670580 1.3670580 1.4699389 1.4699389 1.4856317 1.4856317 1.5827977 1.5827977 1.6505880 1.6505880 1.7386274 1.7386274 1.7719507 1.7719507 1.8364524 1.8364524 1.9831343 1.9831343 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15363 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251857 -5.7251857 -3.2455643 -3.2455643 -3.2396154 -3.2396154 -3.2141466 -3.2141466 -1.9869055 -1.9869055 -1.9840377 -1.9840377 -1.9827005 -1.9827005 -1.9816306 -1.9816306 -1.9780201 -1.9780201 -1.9779346 -1.9779346 -1.9771796 -1.9771796 -1.9764148 -1.9764148 -1.9745177 -1.9745177 -1.9731679 -1.9731679 -0.2969289 -0.2969289 -0.1985007 -0.1985007 0.3026020 0.3026020 0.3742019 0.3742019 0.4879428 0.4879428 0.4914624 0.4914624 0.5331622 0.5331622 0.5799203 0.5799203 0.6106673 0.6106673 0.7194516 0.7194516 0.8243340 0.8243340 0.8274033 0.8274033 0.9572307 0.9572307 1.1955090 1.1955090 1.3671292 1.3671292 1.4697561 1.4697561 1.4848804 1.4848804 1.5832648 1.5832648 1.6503079 1.6503079 1.7390305 1.7390305 1.7721923 1.7721923 1.8361390 1.8361390 1.9828952 1.9828952 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15419 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251852 -5.7251852 -3.2455704 -3.2455704 -3.2396147 -3.2396147 -3.2141460 -3.2141460 -1.9869016 -1.9869016 -1.9840393 -1.9840393 -1.9826952 -1.9826952 -1.9816323 -1.9816323 -1.9780220 -1.9780220 -1.9779360 -1.9779360 -1.9771792 -1.9771792 -1.9764133 -1.9764133 -1.9745176 -1.9745176 -1.9731677 -1.9731677 -0.2967540 -0.2967540 -0.1982957 -0.1982957 0.3027462 0.3027462 0.3741568 0.3741568 0.4878115 0.4878115 0.4914871 0.4914871 0.5331605 0.5331605 0.5798205 0.5798205 0.6106841 0.6106841 0.7193579 0.7193579 0.8238431 0.8238431 0.8267776 0.8267776 0.9572683 0.9572683 1.1954466 1.1954466 1.3671982 1.3671982 1.4695607 1.4695607 1.4841296 1.4841296 1.5837325 1.5837325 1.6500411 1.6500411 1.7393853 1.7393853 1.7724827 1.7724827 1.8358304 1.8358304 1.9826578 1.9826578 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15474 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251848 -5.7251848 -3.2455774 -3.2455774 -3.2396142 -3.2396142 -3.2141457 -3.2141457 -1.9869247 -1.9869247 -1.9840417 -1.9840417 -1.9827012 -1.9827012 -1.9816483 -1.9816483 -1.9780401 -1.9780401 -1.9779523 -1.9779523 -1.9771792 -1.9771792 -1.9764237 -1.9764237 -1.9745182 -1.9745182 -1.9731677 -1.9731677 -0.2965787 -0.2965787 -0.1980899 -0.1980899 0.3028898 0.3028898 0.3741099 0.3741099 0.4876793 0.4876793 0.4915044 0.4915044 0.5331585 0.5331585 0.5797156 0.5797156 0.6106939 0.6106939 0.7192614 0.7192614 0.8233557 0.8233557 0.8261529 0.8261529 0.9573052 0.9573052 1.1953826 1.1953826 1.3672644 1.3672644 1.4693529 1.4693529 1.4833769 1.4833769 1.5841976 1.5841976 1.6497868 1.6497868 1.7396871 1.7396871 1.7728213 1.7728213 1.8355181 1.8355181 1.9824083 1.9824083 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15529 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251843 -5.7251843 -3.2455834 -3.2455834 -3.2396136 -3.2396136 -3.2141451 -3.2141451 -1.9869208 -1.9869208 -1.9840433 -1.9840433 -1.9826959 -1.9826959 -1.9816499 -1.9816499 -1.9780421 -1.9780421 -1.9779537 -1.9779537 -1.9771788 -1.9771788 -1.9764222 -1.9764222 -1.9745181 -1.9745181 -1.9731674 -1.9731674 -0.2964027 -0.2964027 -0.1978834 -0.1978834 0.3030347 0.3030347 0.3740631 0.3740631 0.4875491 0.4875491 0.4915277 0.4915277 0.5331571 0.5331571 0.5796114 0.5796114 0.6107102 0.6107102 0.7191651 0.7191651 0.8228723 0.8228723 0.8255315 0.8255315 0.9573432 0.9573432 1.1953179 1.1953179 1.3673289 1.3673289 1.4691338 1.4691338 1.4826271 1.4826271 1.5846632 1.5846632 1.6495487 1.6495487 1.7399435 1.7399435 1.7732110 1.7732110 1.8352192 1.8352192 1.9821740 1.9821740 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15584 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251838 -5.7251838 -3.2455895 -3.2455895 -3.2396129 -3.2396129 -3.2141446 -3.2141446 -1.9869169 -1.9869169 -1.9840449 -1.9840449 -1.9826906 -1.9826906 -1.9816516 -1.9816516 -1.9780440 -1.9780440 -1.9779552 -1.9779552 -1.9771783 -1.9771783 -1.9764207 -1.9764207 -1.9745180 -1.9745180 -1.9731672 -1.9731672 -0.2962261 -0.2962261 -0.1976763 -0.1976763 0.3031799 0.3031799 0.3740154 0.3740154 0.4874196 0.4874196 0.4915502 0.4915502 0.5331557 0.5331557 0.5795051 0.5795051 0.6107263 0.6107263 0.7190675 0.7190675 0.8223927 0.8223927 0.8249124 0.8249124 0.9573815 0.9573815 1.1952520 1.1952520 1.3673911 1.3673911 1.4689036 1.4689036 1.4818778 1.4818778 1.5851261 1.5851261 1.6493261 1.6493261 1.7401508 1.7401508 1.7736502 1.7736502 1.8349251 1.8349251 1.9819412 1.9819412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15639 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251833 -5.7251833 -3.2455956 -3.2455956 -3.2396123 -3.2396123 -3.2141440 -3.2141440 -1.9869130 -1.9869130 -1.9840465 -1.9840465 -1.9826853 -1.9826853 -1.9816532 -1.9816532 -1.9780459 -1.9780459 -1.9779566 -1.9779566 -1.9771779 -1.9771779 -1.9764193 -1.9764193 -1.9745180 -1.9745180 -1.9731669 -1.9731669 -0.2960490 -0.2960490 -0.1974684 -0.1974684 0.3033255 0.3033255 0.3739668 0.3739668 0.4872906 0.4872906 0.4915719 0.4915719 0.5331544 0.5331544 0.5793967 0.5793967 0.6107421 0.6107421 0.7189685 0.7189685 0.8219170 0.8219170 0.8242956 0.8242956 0.9574199 0.9574199 1.1951849 1.1951849 1.3674510 1.3674510 1.4686625 1.4686625 1.4811292 1.4811292 1.5855851 1.5855851 1.6491197 1.6491197 1.7403096 1.7403096 1.7741382 1.7741382 1.8346359 1.8346359 1.9817099 1.9817099 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15694 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251829 -5.7251829 -3.2456017 -3.2456017 -3.2396116 -3.2396116 -3.2141435 -3.2141435 -1.9869091 -1.9869091 -1.9840482 -1.9840482 -1.9826799 -1.9826799 -1.9816549 -1.9816549 -1.9780478 -1.9780478 -1.9779581 -1.9779581 -1.9771775 -1.9771775 -1.9764178 -1.9764178 -1.9745179 -1.9745179 -1.9731667 -1.9731667 -0.2958712 -0.2958712 -0.1972598 -0.1972598 0.3034713 0.3034713 0.3739173 0.3739173 0.4871623 0.4871623 0.4915929 0.4915929 0.5331532 0.5331532 0.5792861 0.5792861 0.6107576 0.6107576 0.7188683 0.7188683 0.8214450 0.8214450 0.8236811 0.8236811 0.9574584 0.9574584 1.1951166 1.1951166 1.3675083 1.3675083 1.4684110 1.4684110 1.4803811 1.4803811 1.5860392 1.5860392 1.6489304 1.6489304 1.7404212 1.7404212 1.7746739 1.7746739 1.8343514 1.8343514 1.9814800 1.9814800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15749 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251824 -5.7251824 -3.2456079 -3.2456079 -3.2396109 -3.2396109 -3.2141429 -3.2141429 -1.9869052 -1.9869052 -1.9840498 -1.9840498 -1.9826746 -1.9826746 -1.9816565 -1.9816565 -1.9780498 -1.9780498 -1.9779595 -1.9779595 -1.9771771 -1.9771771 -1.9764163 -1.9764163 -1.9745178 -1.9745178 -1.9731664 -1.9731664 -0.2956929 -0.2956929 -0.1970506 -0.1970506 0.3036175 0.3036175 0.3738670 0.3738670 0.4870346 0.4870346 0.4916130 0.4916130 0.5331522 0.5331522 0.5791733 0.5791733 0.6107728 0.6107728 0.7187667 0.7187667 0.8209769 0.8209769 0.8230689 0.8230689 0.9574972 0.9574972 1.1950472 1.1950472 1.3675631 1.3675631 1.4681495 1.4681495 1.4796337 1.4796337 1.5864871 1.5864871 1.6487590 1.6487590 1.7404868 1.7404868 1.7752559 1.7752559 1.8340717 1.8340717 1.9812517 1.9812517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15804 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251819 -5.7251819 -3.2456140 -3.2456140 -3.2396103 -3.2396103 -3.2141424 -3.2141424 -1.9869013 -1.9869013 -1.9840514 -1.9840514 -1.9826692 -1.9826692 -1.9816582 -1.9816582 -1.9780517 -1.9780517 -1.9779610 -1.9779610 -1.9771767 -1.9771767 -1.9764148 -1.9764148 -1.9745177 -1.9745177 -1.9731662 -1.9731662 -0.2955141 -0.2955141 -0.1968406 -0.1968406 0.3037640 0.3037640 0.3738158 0.3738158 0.4869075 0.4869075 0.4916324 0.4916324 0.5331512 0.5331512 0.5790584 0.5790584 0.6107877 0.6107877 0.7186638 0.7186638 0.8205127 0.8205127 0.8224591 0.8224591 0.9575361 0.9575361 1.1949766 1.1949766 1.3676154 1.3676154 1.4678784 1.4678784 1.4788869 1.4788869 1.5869276 1.5869276 1.6486063 1.6486063 1.7405081 1.7405081 1.7758825 1.7758825 1.8337967 1.8337967 1.9810247 1.9810247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15859 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251814 -5.7251814 -3.2456202 -3.2456202 -3.2396096 -3.2396096 -3.2141418 -3.2141418 -1.9868973 -1.9868973 -1.9840530 -1.9840530 -1.9826638 -1.9826638 -1.9816599 -1.9816599 -1.9780536 -1.9780536 -1.9779625 -1.9779625 -1.9771763 -1.9771763 -1.9764133 -1.9764133 -1.9745176 -1.9745176 -1.9731659 -1.9731659 -0.2953346 -0.2953346 -0.1966300 -0.1966300 0.3039108 0.3039108 0.3737636 0.3737636 0.4867810 0.4867810 0.4916509 0.4916509 0.5331503 0.5331503 0.5789414 0.5789414 0.6108023 0.6108023 0.7185594 0.7185594 0.8200524 0.8200524 0.8218518 0.8218518 0.9575752 0.9575752 1.1949048 1.1949048 1.3676650 1.3676650 1.4675981 1.4675981 1.4781409 1.4781409 1.5873596 1.5873596 1.6484732 1.6484732 1.7404871 1.7404871 1.7765518 1.7765518 1.8335266 1.8335266 1.9807992 1.9807992 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15914 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251809 -5.7251809 -3.2456264 -3.2456264 -3.2396089 -3.2396089 -3.2141413 -3.2141413 -1.9868934 -1.9868934 -1.9840547 -1.9840547 -1.9826584 -1.9826584 -1.9816615 -1.9816615 -1.9780556 -1.9780556 -1.9779639 -1.9779639 -1.9771759 -1.9771759 -1.9764118 -1.9764118 -1.9745175 -1.9745175 -1.9731657 -1.9731657 -0.2951546 -0.2951546 -0.1964186 -0.1964186 0.3040579 0.3040579 0.3737106 0.3737106 0.4866552 0.4866552 0.4916686 0.4916686 0.5331496 0.5331496 0.5788223 0.5788223 0.6108165 0.6108165 0.7184537 0.7184537 0.8195960 0.8195960 0.8212468 0.8212468 0.9576145 0.9576145 1.1948317 1.1948317 1.3677119 1.3677119 1.4673091 1.4673091 1.4773956 1.4773956 1.5877820 1.5877820 1.6483605 1.6483605 1.7404259 1.7404259 1.7772616 1.7772616 1.8332611 1.8332611 1.9805751 1.9805751 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15969 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251805 -5.7251805 -3.2456325 -3.2456325 -3.2396083 -3.2396083 -3.2141407 -3.2141407 -1.9868895 -1.9868895 -1.9840563 -1.9840563 -1.9826530 -1.9826530 -1.9816632 -1.9816632 -1.9780575 -1.9780575 -1.9779654 -1.9779654 -1.9771755 -1.9771755 -1.9764103 -1.9764103 -1.9745174 -1.9745174 -1.9731654 -1.9731654 -0.2949739 -0.2949739 -0.1962066 -0.1962066 0.3042053 0.3042053 0.3736567 0.3736567 0.4865299 0.4865299 0.4916854 0.4916854 0.5331490 0.5331490 0.5787011 0.5787011 0.6108303 0.6108303 0.7183466 0.7183466 0.8191435 0.8191435 0.8206444 0.8206444 0.9576539 0.9576539 1.1947575 1.1947575 1.3677559 1.3677559 1.4670117 1.4670117 1.4766510 1.4766510 1.5881933 1.5881933 1.6482692 1.6482692 1.7403266 1.7403266 1.7780098 1.7780098 1.8330004 1.8330004 1.9803524 1.9803524 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16024 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251800 -5.7251800 -3.2456387 -3.2456387 -3.2396076 -3.2396076 -3.2141402 -3.2141402 -1.9868855 -1.9868855 -1.9840580 -1.9840580 -1.9826476 -1.9826476 -1.9816648 -1.9816648 -1.9780595 -1.9780595 -1.9779668 -1.9779668 -1.9771750 -1.9771750 -1.9764088 -1.9764088 -1.9745173 -1.9745173 -1.9731651 -1.9731651 -0.2947928 -0.2947928 -0.1959939 -0.1959939 0.3043531 0.3043531 0.3736019 0.3736019 0.4864053 0.4864053 0.4917014 0.4917014 0.5331485 0.5331485 0.5785778 0.5785778 0.6108438 0.6108438 0.7182381 0.7182381 0.8186950 0.8186950 0.8200445 0.8200445 0.9576934 0.9576934 1.1946821 1.1946821 1.3677972 1.3677972 1.4667063 1.4667063 1.4759072 1.4759072 1.5885926 1.5885926 1.6482000 1.6482000 1.7401915 1.7401915 1.7787942 1.7787942 1.8327444 1.8327444 1.9801310 1.9801310 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16079 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251795 -5.7251795 -3.2456450 -3.2456450 -3.2396069 -3.2396069 -3.2141396 -3.2141396 -1.9868815 -1.9868815 -1.9840596 -1.9840596 -1.9826421 -1.9826421 -1.9816665 -1.9816665 -1.9780614 -1.9780614 -1.9779683 -1.9779683 -1.9771746 -1.9771746 -1.9764073 -1.9764073 -1.9745172 -1.9745172 -1.9731649 -1.9731649 -0.2946110 -0.2946110 -0.1957804 -0.1957804 0.3045011 0.3045011 0.3735461 0.3735461 0.4862813 0.4862813 0.4917165 0.4917165 0.5331482 0.5331482 0.5784524 0.5784524 0.6108568 0.6108568 0.7181282 0.7181282 0.8182504 0.8182504 0.8194471 0.8194471 0.9577332 0.9577332 1.1946054 1.1946054 1.3678355 1.3678355 1.4663933 1.4663933 1.4751642 1.4751642 1.5889787 1.5889787 1.6481539 1.6481539 1.7400228 1.7400228 1.7796124 1.7796124 1.8324931 1.8324931 1.9799109 1.9799109 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16134 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251790 -5.7251790 -3.2456512 -3.2456512 -3.2396062 -3.2396062 -3.2141390 -3.2141390 -1.9868776 -1.9868776 -1.9840612 -1.9840612 -1.9826367 -1.9826367 -1.9816682 -1.9816682 -1.9780634 -1.9780634 -1.9779698 -1.9779698 -1.9771742 -1.9771742 -1.9764058 -1.9764058 -1.9745171 -1.9745171 -1.9731646 -1.9731646 -0.2944287 -0.2944287 -0.1955663 -0.1955663 0.3046494 0.3046494 0.3734894 0.3734894 0.4861578 0.4861578 0.4917307 0.4917307 0.5331480 0.5331480 0.5783250 0.5783250 0.6108695 0.6108695 0.7180168 0.7180168 0.8178098 0.8178098 0.8188523 0.8188523 0.9577730 0.9577730 1.1945276 1.1945276 1.3678707 1.3678707 1.4660731 1.4660731 1.4744221 1.4744221 1.5893503 1.5893503 1.6481317 1.6481317 1.7398228 1.7398228 1.7804622 1.7804622 1.8322465 1.8322465 1.9796921 1.9796921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16189 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251785 -5.7251785 -3.2456574 -3.2456574 -3.2396056 -3.2396056 -3.2141385 -3.2141385 -1.9868736 -1.9868736 -1.9840629 -1.9840629 -1.9826312 -1.9826312 -1.9816698 -1.9816698 -1.9780653 -1.9780653 -1.9779712 -1.9779712 -1.9771738 -1.9771738 -1.9764042 -1.9764042 -1.9745170 -1.9745170 -1.9731644 -1.9731644 -0.2942458 -0.2942458 -0.1953515 -0.1953515 0.3047981 0.3047981 0.3734318 0.3734318 0.4860350 0.4860350 0.4917440 0.4917440 0.5331480 0.5331480 0.5781955 0.5781955 0.6108818 0.6108818 0.7179039 0.7179039 0.8173731 0.8173731 0.8182602 0.8182602 0.9578131 0.9578131 1.1944485 1.1944485 1.3679029 1.3679029 1.4657461 1.4657461 1.4736808 1.4736808 1.5897063 1.5897063 1.6481342 1.6481342 1.7395935 1.7395935 1.7813416 1.7813416 1.8320046 1.8320046 1.9794746 1.9794746 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16244 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251780 -5.7251780 -3.2456637 -3.2456637 -3.2396049 -3.2396049 -3.2141379 -3.2141379 -1.9868696 -1.9868696 -1.9840645 -1.9840645 -1.9826258 -1.9826258 -1.9816715 -1.9816715 -1.9780673 -1.9780673 -1.9779727 -1.9779727 -1.9771734 -1.9771734 -1.9764027 -1.9764027 -1.9745169 -1.9745169 -1.9731641 -1.9731641 -0.2940623 -0.2940623 -0.1951360 -0.1951360 0.3049470 0.3049470 0.3733732 0.3733732 0.4859129 0.4859129 0.4917564 0.4917564 0.5331481 0.5331481 0.5780639 0.5780639 0.6108937 0.6108937 0.7177896 0.7177896 0.8169405 0.8169405 0.8176706 0.8176706 0.9578532 0.9578532 1.1943681 1.1943681 1.3679320 1.3679320 1.4654126 1.4654126 1.4729404 1.4729404 1.5900457 1.5900457 1.6481622 1.6481622 1.7393369 1.7393369 1.7822484 1.7822484 1.8317673 1.8317673 1.9792584 1.9792584 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16300 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251776 -5.7251776 -3.2456699 -3.2456699 -3.2396042 -3.2396042 -3.2141374 -3.2141374 -1.9868656 -1.9868656 -1.9840662 -1.9840662 -1.9826203 -1.9826203 -1.9816732 -1.9816732 -1.9780693 -1.9780693 -1.9779742 -1.9779742 -1.9771729 -1.9771729 -1.9764012 -1.9764012 -1.9745168 -1.9745168 -1.9731638 -1.9731638 -0.2938783 -0.2938783 -0.1949198 -0.1949198 0.3050962 0.3050962 0.3733136 0.3733136 0.4857913 0.4857913 0.4917678 0.4917678 0.5331483 0.5331483 0.5779302 0.5779302 0.6109051 0.6109051 0.7176738 0.7176738 0.8165119 0.8165119 0.8170838 0.8170838 0.9578935 0.9578935 1.1942866 1.1942866 1.3679578 1.3679578 1.4650731 1.4650731 1.4722008 1.4722008 1.5903674 1.5903674 1.6482166 1.6482166 1.7390552 1.7390552 1.7831807 1.7831807 1.8315346 1.8315346 1.9790434 1.9790434 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16355 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251771 -5.7251771 -3.2456762 -3.2456762 -3.2396035 -3.2396035 -3.2141368 -3.2141368 -1.9868616 -1.9868616 -1.9840679 -1.9840679 -1.9826148 -1.9826148 -1.9816749 -1.9816749 -1.9780712 -1.9780712 -1.9779757 -1.9779757 -1.9771725 -1.9771725 -1.9763996 -1.9763996 -1.9745167 -1.9745167 -1.9731636 -1.9731636 -0.2936936 -0.2936936 -0.1947029 -0.1947029 0.3052457 0.3052457 0.3732531 0.3732531 0.4856703 0.4856703 0.4917783 0.4917783 0.5331488 0.5331488 0.5777946 0.5777946 0.6109161 0.6109161 0.7175565 0.7175565 0.8160873 0.8160873 0.8164997 0.8164997 0.9579340 0.9579340 1.1942038 1.1942038 1.3679803 1.3679803 1.4647278 1.4647278 1.4714623 1.4714623 1.5906704 1.5906704 1.6482979 1.6482979 1.7387500 1.7387500 1.7841366 1.7841366 1.8313066 1.8313066 1.9788296 1.9788296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16410 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251766 -5.7251766 -3.2456825 -3.2456825 -3.2396029 -3.2396029 -3.2141362 -3.2141362 -1.9868576 -1.9868576 -1.9840695 -1.9840695 -1.9826093 -1.9826093 -1.9816765 -1.9816765 -1.9780732 -1.9780732 -1.9779771 -1.9779771 -1.9771721 -1.9771721 -1.9763981 -1.9763981 -1.9745166 -1.9745166 -1.9731633 -1.9731633 -0.2935085 -0.2935085 -0.1944853 -0.1944853 0.3053955 0.3053955 0.3731917 0.3731917 0.4855500 0.4855500 0.4917878 0.4917878 0.5331494 0.5331494 0.5776569 0.5776569 0.6109266 0.6109266 0.7174377 0.7174377 0.8156668 0.8156668 0.8159184 0.8159184 0.9579746 0.9579746 1.1941197 1.1941197 1.3679994 1.3679994 1.4643771 1.4643771 1.4707246 1.4707246 1.5909538 1.5909538 1.6484070 1.6484070 1.7384230 1.7384230 1.7851145 1.7851145 1.8310832 1.8310832 1.9786170 1.9786170 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16465 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251761 -5.7251761 -3.2456888 -3.2456888 -3.2396022 -3.2396022 -3.2141357 -3.2141357 -1.9868535 -1.9868535 -1.9840712 -1.9840712 -1.9826038 -1.9826038 -1.9816782 -1.9816782 -1.9780752 -1.9780752 -1.9779786 -1.9779786 -1.9771717 -1.9771717 -1.9763965 -1.9763965 -1.9745165 -1.9745165 -1.9731630 -1.9731630 -0.2933227 -0.2933227 -0.1942670 -0.1942670 0.3055456 0.3055456 0.3731292 0.3731292 0.4854302 0.4854302 0.4917964 0.4917964 0.5331501 0.5331501 0.5775172 0.5775172 0.6109367 0.6109367 0.7173173 0.7173173 0.8152503 0.8152503 0.8153398 0.8153398 0.9580153 0.9580153 1.1940344 1.1940344 1.3680150 1.3680150 1.4640214 1.4640214 1.4699880 1.4699880 1.5912166 1.5912166 1.6485444 1.6485444 1.7380760 1.7380760 1.7861127 1.7861127 1.8308643 1.8308643 1.9784056 1.9784056 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16520 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251756 -5.7251756 -3.2456951 -3.2456951 -3.2396015 -3.2396015 -3.2141351 -3.2141351 -1.9868495 -1.9868495 -1.9840729 -1.9840729 -1.9825983 -1.9825983 -1.9816799 -1.9816799 -1.9780772 -1.9780772 -1.9779801 -1.9779801 -1.9771712 -1.9771712 -1.9763950 -1.9763950 -1.9745164 -1.9745164 -1.9731627 -1.9731627 -0.2931364 -0.2931364 -0.1940481 -0.1940481 0.3056960 0.3056960 0.3730658 0.3730658 0.4853111 0.4853111 0.4918039 0.4918039 0.5331511 0.5331511 0.5773755 0.5773755 0.6109464 0.6109464 0.7171954 0.7171954 0.8147640 0.8147640 0.8148379 0.8148379 0.9580562 0.9580562 1.1939478 1.1939478 1.3680271 1.3680271 1.4636611 1.4636611 1.4692523 1.4692523 1.5914581 1.5914581 1.6487107 1.6487107 1.7377102 1.7377102 1.7871297 1.7871297 1.8306501 1.8306501 1.9781953 1.9781953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16575 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251751 -5.7251751 -3.2457015 -3.2457015 -3.2396008 -3.2396008 -3.2141345 -3.2141345 -1.9868455 -1.9868455 -1.9840745 -1.9840745 -1.9825928 -1.9825928 -1.9816816 -1.9816816 -1.9780791 -1.9780791 -1.9779816 -1.9779816 -1.9771708 -1.9771708 -1.9763934 -1.9763934 -1.9745163 -1.9745163 -1.9731625 -1.9731625 -0.2929495 -0.2929495 -0.1938284 -0.1938284 0.3058466 0.3058466 0.3730014 0.3730014 0.4851926 0.4851926 0.4918104 0.4918104 0.5331522 0.5331522 0.5772318 0.5772318 0.6109555 0.6109555 0.7170720 0.7170720 0.8141911 0.8141911 0.8144296 0.8144296 0.9580972 0.9580972 1.1938600 1.1938600 1.3680355 1.3680355 1.4632964 1.4632964 1.4685177 1.4685177 1.5916775 1.5916775 1.6489063 1.6489063 1.7373272 1.7373272 1.7881643 1.7881643 1.8304404 1.8304404 1.9779860 1.9779860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16630 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251746 -5.7251746 -3.2457078 -3.2457078 -3.2396001 -3.2396001 -3.2141340 -3.2141340 -1.9868414 -1.9868414 -1.9840762 -1.9840762 -1.9825873 -1.9825873 -1.9816832 -1.9816832 -1.9780811 -1.9780811 -1.9779831 -1.9779831 -1.9771704 -1.9771704 -1.9763919 -1.9763919 -1.9745162 -1.9745162 -1.9731622 -1.9731622 -0.2927620 -0.2927620 -0.1936081 -0.1936081 0.3059975 0.3059975 0.3729360 0.3729360 0.4850747 0.4850747 0.4918160 0.4918160 0.5331535 0.5331535 0.5770861 0.5770861 0.6109642 0.6109642 0.7169469 0.7169469 0.8136211 0.8136211 0.8140254 0.8140254 0.9581383 0.9581383 1.1937709 1.1937709 1.3680403 1.3680403 1.4629277 1.4629277 1.4677841 1.4677841 1.5918742 1.5918742 1.6491317 1.6491317 1.7369281 1.7369281 1.7892150 1.7892150 1.8302352 1.8302352 1.9777779 1.9777779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16685 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251741 -5.7251741 -3.2457142 -3.2457142 -3.2395994 -3.2395994 -3.2141334 -3.2141334 -1.9868374 -1.9868374 -1.9840779 -1.9840779 -1.9825817 -1.9825817 -1.9816849 -1.9816849 -1.9780831 -1.9780831 -1.9779846 -1.9779846 -1.9771699 -1.9771699 -1.9763903 -1.9763903 -1.9745161 -1.9745161 -1.9731619 -1.9731619 -0.2925740 -0.2925740 -0.1933871 -0.1933871 0.3061487 0.3061487 0.3728696 0.3728696 0.4849574 0.4849574 0.4918204 0.4918204 0.5331551 0.5331551 0.5769384 0.5769384 0.6109724 0.6109724 0.7168203 0.7168203 0.8130540 0.8130540 0.8136252 0.8136252 0.9581795 0.9581795 1.1936805 1.1936805 1.3680412 1.3680412 1.4625553 1.4625553 1.4670516 1.4670516 1.5920476 1.5920476 1.6493872 1.6493872 1.7365141 1.7365141 1.7902808 1.7902808 1.8300345 1.8300345 1.9775709 1.9775709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16740 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251736 -5.7251736 -3.2457205 -3.2457205 -3.2395987 -3.2395987 -3.2141328 -3.2141328 -1.9868333 -1.9868333 -1.9840795 -1.9840795 -1.9825762 -1.9825762 -1.9816866 -1.9816866 -1.9780851 -1.9780851 -1.9779861 -1.9779861 -1.9771695 -1.9771695 -1.9763887 -1.9763887 -1.9745160 -1.9745160 -1.9731616 -1.9731616 -0.2923854 -0.2923854 -0.1931654 -0.1931654 0.3063001 0.3063001 0.3728022 0.3728022 0.4848407 0.4848407 0.4918239 0.4918239 0.5331568 0.5331568 0.5767887 0.5767887 0.6109800 0.6109800 0.7166921 0.7166921 0.8124899 0.8124899 0.8132293 0.8132293 0.9582209 0.9582209 1.1935889 1.1935889 1.3680382 1.3680382 1.4621795 1.4621795 1.4663202 1.4663202 1.5921973 1.5921973 1.6496731 1.6496731 1.7360862 1.7360862 1.7913605 1.7913605 1.8298384 1.8298384 1.9773649 1.9773649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16795 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251731 -5.7251731 -3.2457269 -3.2457269 -3.2395980 -3.2395980 -3.2141322 -3.2141322 -1.9868292 -1.9868292 -1.9840812 -1.9840812 -1.9825706 -1.9825706 -1.9816883 -1.9816883 -1.9780871 -1.9780871 -1.9779876 -1.9779876 -1.9771691 -1.9771691 -1.9763871 -1.9763871 -1.9745159 -1.9745159 -1.9731614 -1.9731614 -0.2921963 -0.2921963 -0.1929429 -0.1929429 0.3064518 0.3064518 0.3727337 0.3727337 0.4847246 0.4847246 0.4918262 0.4918262 0.5331587 0.5331587 0.5766371 0.5766371 0.6109872 0.6109872 0.7165623 0.7165623 0.8119287 0.8119287 0.8128374 0.8128374 0.9582623 0.9582623 1.1934959 1.1934959 1.3680313 1.3680313 1.4618008 1.4618008 1.4655899 1.4655899 1.5923228 1.5923228 1.6499894 1.6499894 1.7356454 1.7356454 1.7924532 1.7924532 1.8296467 1.8296467 1.9771598 1.9771598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16850 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251726 -5.7251726 -3.2457333 -3.2457333 -3.2395973 -3.2395973 -3.2141317 -3.2141317 -1.9868251 -1.9868251 -1.9840829 -1.9840829 -1.9825650 -1.9825650 -1.9816899 -1.9816899 -1.9780891 -1.9780891 -1.9779891 -1.9779891 -1.9771686 -1.9771686 -1.9763856 -1.9763856 -1.9745158 -1.9745158 -1.9731611 -1.9731611 -0.2920066 -0.2920066 -0.1927199 -0.1927199 0.3066038 0.3066038 0.3726642 0.3726642 0.4846091 0.4846091 0.4918275 0.4918275 0.5331609 0.5331609 0.5764836 0.5764836 0.6109939 0.6109939 0.7164309 0.7164309 0.8113706 0.8113706 0.8124497 0.8124497 0.9583039 0.9583039 1.1934017 1.1934017 1.3680202 1.3680202 1.4614193 1.4614193 1.4648608 1.4648608 1.5924239 1.5924239 1.6503363 1.6503363 1.7351927 1.7351927 1.7935581 1.7935581 1.8294595 1.8294595 1.9769558 1.9769558 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16905 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251721 -5.7251721 -3.2457397 -3.2457397 -3.2395967 -3.2395967 -3.2141311 -3.2141311 -1.9868211 -1.9868211 -1.9840846 -1.9840846 -1.9825594 -1.9825594 -1.9816916 -1.9816916 -1.9780911 -1.9780911 -1.9779906 -1.9779906 -1.9771682 -1.9771682 -1.9763840 -1.9763840 -1.9745157 -1.9745157 -1.9731608 -1.9731608 -0.2918163 -0.2918163 -0.1924961 -0.1924961 0.3067560 0.3067560 0.3725937 0.3725937 0.4844942 0.4844942 0.4918276 0.4918276 0.5331633 0.5331633 0.5763281 0.5763281 0.6110000 0.6110000 0.7162978 0.7162978 0.8108155 0.8108155 0.8120662 0.8120662 0.9583456 0.9583456 1.1933061 1.1933061 1.3680051 1.3680051 1.4610354 1.4610354 1.4641327 1.4641327 1.5925005 1.5925005 1.6507137 1.6507137 1.7347288 1.7347288 1.7946742 1.7946742 1.8292768 1.8292768 1.9767527 1.9767527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.16960 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251716 -5.7251716 -3.2457461 -3.2457461 -3.2395960 -3.2395960 -3.2141305 -3.2141305 -1.9868170 -1.9868170 -1.9840863 -1.9840863 -1.9825538 -1.9825538 -1.9816933 -1.9816933 -1.9780931 -1.9780931 -1.9779921 -1.9779921 -1.9771678 -1.9771678 -1.9763824 -1.9763824 -1.9745156 -1.9745156 -1.9731605 -1.9731605 -0.2916254 -0.2916254 -0.1922716 -0.1922716 0.3069085 0.3069085 0.3725222 0.3725222 0.4843799 0.4843799 0.4918267 0.4918267 0.5331659 0.5331659 0.5761707 0.5761707 0.6110056 0.6110056 0.7161631 0.7161631 0.8102634 0.8102634 0.8116868 0.8116868 0.9583874 0.9583874 1.1932093 1.1932093 1.3679857 1.3679857 1.4606493 1.4606493 1.4634059 1.4634059 1.5925524 1.5925524 1.6511215 1.6511215 1.7342544 1.7342544 1.7958008 1.7958008 1.8290984 1.8290984 1.9765506 1.9765506 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17015 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251711 -5.7251711 -3.2457526 -3.2457526 -3.2395953 -3.2395953 -3.2141299 -3.2141299 -1.9868129 -1.9868129 -1.9840880 -1.9840880 -1.9825482 -1.9825482 -1.9816950 -1.9816950 -1.9780951 -1.9780951 -1.9779936 -1.9779936 -1.9771673 -1.9771673 -1.9763808 -1.9763808 -1.9745154 -1.9745154 -1.9731602 -1.9731602 -0.2914340 -0.2914340 -0.1920465 -0.1920465 0.3070613 0.3070613 0.3724496 0.3724496 0.4842663 0.4842663 0.4918246 0.4918246 0.5331687 0.5331687 0.5760113 0.5760113 0.6110107 0.6110107 0.7160267 0.7160267 0.8097145 0.8097145 0.8113116 0.8113116 0.9584294 0.9584294 1.1931112 1.1931112 1.3679619 1.3679619 1.4602615 1.4602615 1.4626802 1.4626802 1.5925797 1.5925797 1.6515596 1.6515596 1.7337703 1.7337703 1.7969372 1.7969372 1.8289245 1.8289245 1.9763494 1.9763494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17070 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251706 -5.7251706 -3.2457590 -3.2457590 -3.2395946 -3.2395946 -3.2141294 -3.2141294 -1.9868088 -1.9868088 -1.9840897 -1.9840897 -1.9825426 -1.9825426 -1.9816967 -1.9816967 -1.9780971 -1.9780971 -1.9779951 -1.9779951 -1.9771669 -1.9771669 -1.9763792 -1.9763792 -1.9745153 -1.9745153 -1.9731600 -1.9731600 -0.2912421 -0.2912421 -0.1918206 -0.1918206 0.3072143 0.3072143 0.3723759 0.3723759 0.4841532 0.4841532 0.4918213 0.4918213 0.5331718 0.5331718 0.5758501 0.5758501 0.6110152 0.6110152 0.7158886 0.7158886 0.8091687 0.8091687 0.8109406 0.8109406 0.9584714 0.9584714 1.1930117 1.1930117 1.3679337 1.3679337 1.4598721 1.4598721 1.4619558 1.4619558 1.5925823 1.5925823 1.6520275 1.6520275 1.7332770 1.7332770 1.7980827 1.7980827 1.8287550 1.8287550 1.9761490 1.9761490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17126 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251701 -5.7251701 -3.2457655 -3.2457655 -3.2395939 -3.2395939 -3.2141288 -3.2141288 -1.9868046 -1.9868046 -1.9840914 -1.9840914 -1.9825370 -1.9825370 -1.9816983 -1.9816983 -1.9780991 -1.9780991 -1.9779966 -1.9779966 -1.9771664 -1.9771664 -1.9763776 -1.9763776 -1.9745152 -1.9745152 -1.9731597 -1.9731597 -0.2910495 -0.2910495 -0.1915941 -0.1915941 0.3073675 0.3073675 0.3723012 0.3723012 0.4840407 0.4840407 0.4918169 0.4918169 0.5331751 0.5331751 0.5756869 0.5756869 0.6110192 0.6110192 0.7157489 0.7157489 0.8086261 0.8086261 0.8105737 0.8105737 0.9585135 0.9585135 1.1929110 1.1929110 1.3679010 1.3679010 1.4594815 1.4594815 1.4612326 1.4612326 1.5925606 1.5925606 1.6525251 1.6525251 1.7327752 1.7327752 1.7992368 1.7992368 1.8285898 1.8285898 1.9759495 1.9759495 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17181 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251696 -5.7251696 -3.2457719 -3.2457719 -3.2395932 -3.2395932 -3.2141282 -3.2141282 -1.9868005 -1.9868005 -1.9840931 -1.9840931 -1.9825314 -1.9825314 -1.9817000 -1.9817000 -1.9781011 -1.9781011 -1.9779981 -1.9779981 -1.9771660 -1.9771660 -1.9763760 -1.9763760 -1.9745151 -1.9745151 -1.9731594 -1.9731594 -0.2908565 -0.2908565 -0.1913669 -0.1913669 0.3075210 0.3075210 0.3722254 0.3722254 0.4839289 0.4839289 0.4918114 0.4918114 0.5331787 0.5331787 0.5755219 0.5755219 0.6110226 0.6110226 0.7156074 0.7156074 0.8080867 0.8080867 0.8102111 0.8102111 0.9585557 0.9585557 1.1928089 1.1928089 1.3678637 1.3678637 1.4590898 1.4590898 1.4605107 1.4605107 1.5925147 1.5925147 1.6530519 1.6530519 1.7322654 1.7322654 1.8003990 1.8003990 1.8284290 1.8284290 1.9757509 1.9757509 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17236 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251691 -5.7251691 -3.2457784 -3.2457784 -3.2395925 -3.2395925 -3.2141276 -3.2141276 -1.9867964 -1.9867964 -1.9840948 -1.9840948 -1.9825258 -1.9825258 -1.9817017 -1.9817017 -1.9781031 -1.9781031 -1.9779996 -1.9779996 -1.9771655 -1.9771655 -1.9763744 -1.9763744 -1.9745150 -1.9745150 -1.9731591 -1.9731591 -0.2906628 -0.2906628 -0.1911390 -0.1911390 0.3076747 0.3076747 0.3721485 0.3721485 0.4838176 0.4838176 0.4918046 0.4918046 0.5331826 0.5331826 0.5753550 0.5753550 0.6110255 0.6110255 0.7154642 0.7154642 0.8075505 0.8075505 0.8098527 0.8098527 0.9585980 0.9585980 1.1927055 1.1927055 1.3678217 1.3678217 1.4586975 1.4586975 1.4597900 1.4597900 1.5924450 1.5924450 1.6536073 1.6536073 1.7317481 1.7317481 1.8015686 1.8015686 1.8282725 1.8282725 1.9755530 1.9755530 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17291 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251686 -5.7251686 -3.2457849 -3.2457849 -3.2395918 -3.2395918 -3.2141270 -3.2141270 -1.9867922 -1.9867922 -1.9840965 -1.9840965 -1.9825201 -1.9825201 -1.9817034 -1.9817034 -1.9781052 -1.9781052 -1.9780011 -1.9780011 -1.9771651 -1.9771651 -1.9763728 -1.9763728 -1.9745149 -1.9745149 -1.9731588 -1.9731588 -0.2904686 -0.2904686 -0.1909105 -0.1909105 0.3078286 0.3078286 0.3720705 0.3720705 0.4837069 0.4837069 0.4917966 0.4917966 0.5331867 0.5331867 0.5751862 0.5751862 0.6110278 0.6110278 0.7153194 0.7153194 0.8070175 0.8070175 0.8094985 0.8094985 0.9586405 0.9586405 1.1926007 1.1926007 1.3677749 1.3677749 1.4583048 1.4583048 1.4590706 1.4590706 1.5923519 1.5923519 1.6541908 1.6541908 1.7312237 1.7312237 1.8027453 1.8027453 1.8281203 1.8281203 1.9753559 1.9753559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17346 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251681 -5.7251681 -3.2457914 -3.2457914 -3.2395911 -3.2395911 -3.2141264 -3.2141264 -1.9867881 -1.9867881 -1.9840982 -1.9840982 -1.9825145 -1.9825145 -1.9817050 -1.9817050 -1.9781072 -1.9781072 -1.9780026 -1.9780026 -1.9771647 -1.9771647 -1.9763711 -1.9763711 -1.9745148 -1.9745148 -1.9731585 -1.9731585 -0.2902738 -0.2902738 -0.1906812 -0.1906812 0.3079828 0.3079828 0.3719915 0.3719915 0.4835968 0.4835968 0.4917874 0.4917874 0.5331911 0.5331911 0.5750156 0.5750156 0.6110296 0.6110296 0.7151728 0.7151728 0.8064879 0.8064879 0.8091486 0.8091486 0.9586830 0.9586830 1.1924947 1.1924947 1.3677232 1.3677232 1.4579118 1.4579118 1.4583525 1.4583525 1.5922357 1.5922357 1.6548019 1.6548019 1.7306926 1.7306926 1.8039286 1.8039286 1.8279724 1.8279724 1.9751596 1.9751596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17401 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251676 -5.7251676 -3.2457979 -3.2457979 -3.2395903 -3.2395903 -3.2141258 -3.2141258 -1.9867839 -1.9867839 -1.9840999 -1.9840999 -1.9825088 -1.9825088 -1.9817067 -1.9817067 -1.9781092 -1.9781092 -1.9780041 -1.9780041 -1.9771642 -1.9771642 -1.9763695 -1.9763695 -1.9745147 -1.9745147 -1.9731582 -1.9731582 -0.2900785 -0.2900785 -0.1904513 -0.1904513 0.3081372 0.3081372 0.3719113 0.3719113 0.4834873 0.4834873 0.4917769 0.4917769 0.5331958 0.5331958 0.5748432 0.5748432 0.6110308 0.6110308 0.7150244 0.7150244 0.8059615 0.8059615 0.8088028 0.8088028 0.9587255 0.9587255 1.1923873 1.1923873 1.3676666 1.3676666 1.4575190 1.4575190 1.4576358 1.4576358 1.5920970 1.5920970 1.6554398 1.6554398 1.7301552 1.7301552 1.8051181 1.8051181 1.8278288 1.8278288 1.9749640 1.9749640 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17456 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251671 -5.7251671 -3.2458045 -3.2458045 -3.2395896 -3.2395896 -3.2141253 -3.2141253 -1.9867798 -1.9867798 -1.9841016 -1.9841016 -1.9825031 -1.9825031 -1.9817084 -1.9817084 -1.9781112 -1.9781112 -1.9780057 -1.9780057 -1.9771638 -1.9771638 -1.9763679 -1.9763679 -1.9745145 -1.9745145 -1.9731580 -1.9731580 -0.2898826 -0.2898826 -0.1902207 -0.1902207 0.3082919 0.3082919 0.3718300 0.3718300 0.4833784 0.4833784 0.4917652 0.4917652 0.5332007 0.5332007 0.5746689 0.5746689 0.6110314 0.6110314 0.7148743 0.7148743 0.8054385 0.8054385 0.8084613 0.8084613 0.9587682 0.9587682 1.1922785 1.1922785 1.3676048 1.3676048 1.4569204 1.4569204 1.4571265 1.4571265 1.5919363 1.5919363 1.6561040 1.6561040 1.7296119 1.7296119 1.8063135 1.8063135 1.8276895 1.8276895 1.9747691 1.9747691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17511 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251666 -5.7251666 -3.2458119 -3.2458119 -3.2395893 -3.2395893 -3.2141254 -3.2141254 -1.9867831 -1.9867831 -1.9841044 -1.9841044 -1.9824978 -1.9824978 -1.9817350 -1.9817350 -1.9781535 -1.9781535 -1.9780079 -1.9780079 -1.9771652 -1.9771652 -1.9763746 -1.9763746 -1.9745393 -1.9745393 -1.9731583 -1.9731583 -0.2896864 -0.2896864 -0.1899895 -0.1899895 0.3084458 0.3084458 0.3717460 0.3717460 0.4832696 0.4832696 0.4917519 0.4917519 0.5332022 0.5332022 0.5744907 0.5744907 0.6110220 0.6110220 0.7147203 0.7147203 0.8049185 0.8049185 0.8081228 0.8081228 0.9588083 0.9588083 1.1921674 1.1921674 1.3675379 1.3675379 1.4562060 1.4562060 1.4567318 1.4567318 1.5917522 1.5917522 1.6567935 1.6567935 1.7290625 1.7290625 1.8075131 1.8075131 1.8275481 1.8275481 1.9745733 1.9745733 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17566 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251661 -5.7251661 -3.2458184 -3.2458184 -3.2395886 -3.2395886 -3.2141249 -3.2141249 -1.9867789 -1.9867789 -1.9841061 -1.9841061 -1.9824921 -1.9824921 -1.9817367 -1.9817367 -1.9781556 -1.9781556 -1.9780094 -1.9780094 -1.9771647 -1.9771647 -1.9763730 -1.9763730 -1.9745393 -1.9745393 -1.9731580 -1.9731580 -0.2894894 -0.2894894 -0.1897575 -0.1897575 0.3086009 0.3086009 0.3716624 0.3716624 0.4831619 0.4831619 0.4917377 0.4917377 0.5332077 0.5332077 0.5743127 0.5743127 0.6110215 0.6110215 0.7145666 0.7145666 0.8044023 0.8044023 0.8077898 0.8077898 0.9588512 0.9588512 1.1920560 1.1920560 1.3674657 1.3674657 1.4554933 1.4554933 1.4563407 1.4563407 1.5915492 1.5915492 1.6575079 1.6575079 1.7285082 1.7285082 1.8087192 1.8087192 1.8274172 1.8274172 1.9743797 1.9743797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17621 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251656 -5.7251656 -3.2458250 -3.2458250 -3.2395879 -3.2395879 -3.2141243 -3.2141243 -1.9867747 -1.9867747 -1.9841078 -1.9841078 -1.9824864 -1.9824864 -1.9817384 -1.9817384 -1.9781576 -1.9781576 -1.9780109 -1.9780109 -1.9771643 -1.9771643 -1.9763714 -1.9763714 -1.9745392 -1.9745392 -1.9731577 -1.9731577 -0.2892919 -0.2892919 -0.1895249 -0.1895249 0.3087562 0.3087562 0.3715778 0.3715778 0.4830548 0.4830548 0.4917221 0.4917221 0.5332136 0.5332136 0.5741330 0.5741330 0.6110203 0.6110203 0.7144112 0.7144112 0.8038895 0.8038895 0.8074611 0.8074611 0.9588941 0.9588941 1.1919431 1.1919431 1.3673881 1.3673881 1.4547820 1.4547820 1.4559507 1.4559507 1.5913261 1.5913261 1.6582463 1.6582463 1.7279490 1.7279490 1.8099300 1.8099300 1.8272905 1.8272905 1.9741868 1.9741868 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17676 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251651 -5.7251651 -3.2458315 -3.2458315 -3.2395872 -3.2395872 -3.2141237 -3.2141237 -1.9867706 -1.9867706 -1.9841095 -1.9841095 -1.9824807 -1.9824807 -1.9817401 -1.9817401 -1.9781597 -1.9781597 -1.9780124 -1.9780124 -1.9771638 -1.9771638 -1.9763697 -1.9763697 -1.9745392 -1.9745392 -1.9731574 -1.9731574 -0.2890938 -0.2890938 -0.1892915 -0.1892915 0.3089117 0.3089117 0.3714920 0.3714920 0.4829482 0.4829482 0.4917052 0.4917052 0.5332197 0.5332197 0.5739515 0.5739515 0.6110186 0.6110186 0.7142540 0.7142540 0.8033801 0.8033801 0.8071366 0.8071366 0.9589370 0.9589370 1.1918289 1.1918289 1.3673051 1.3673051 1.4540722 1.4540722 1.4555620 1.4555620 1.5910833 1.5910833 1.6590081 1.6590081 1.7273850 1.7273850 1.8111455 1.8111455 1.8271679 1.8271679 1.9739945 1.9739945 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17731 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251645 -5.7251645 -3.2458381 -3.2458381 -3.2395865 -3.2395865 -3.2141231 -3.2141231 -1.9867664 -1.9867664 -1.9841112 -1.9841112 -1.9824750 -1.9824750 -1.9817417 -1.9817417 -1.9781618 -1.9781618 -1.9780140 -1.9780140 -1.9771634 -1.9771634 -1.9763681 -1.9763681 -1.9745391 -1.9745391 -1.9731571 -1.9731571 -0.2888952 -0.2888952 -0.1890575 -0.1890575 0.3090674 0.3090674 0.3714051 0.3714051 0.4828422 0.4828422 0.4916869 0.4916869 0.5332262 0.5332262 0.5737683 0.5737683 0.6110163 0.6110163 0.7140950 0.7140950 0.8028742 0.8028742 0.8068164 0.8068164 0.9589801 0.9589801 1.1917134 1.1917134 1.3672166 1.3672166 1.4533638 1.4533638 1.4551748 1.4551748 1.5908217 1.5908217 1.6597923 1.6597923 1.7268165 1.7268165 1.8123653 1.8123653 1.8270495 1.8270495 1.9738027 1.9738027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17786 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251640 -5.7251640 -3.2458447 -3.2458447 -3.2395858 -3.2395858 -3.2141225 -3.2141225 -1.9867622 -1.9867622 -1.9841129 -1.9841129 -1.9824693 -1.9824693 -1.9817434 -1.9817434 -1.9781638 -1.9781638 -1.9780155 -1.9780155 -1.9771629 -1.9771629 -1.9763665 -1.9763665 -1.9745391 -1.9745391 -1.9731568 -1.9731568 -0.2886960 -0.2886960 -0.1888228 -0.1888228 0.3092233 0.3092233 0.3713170 0.3713170 0.4827368 0.4827368 0.4916673 0.4916673 0.5332330 0.5332330 0.5735832 0.5735832 0.6110134 0.6110134 0.7139342 0.7139342 0.8023718 0.8023718 0.8065005 0.8065005 0.9590232 0.9590232 1.1915964 1.1915964 1.3671224 1.3671224 1.4526568 1.4526568 1.4547894 1.4547894 1.5905417 1.5905417 1.6605982 1.6605982 1.7262437 1.7262437 1.8135892 1.8135892 1.8269353 1.8269353 1.9736116 1.9736116 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17841 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251635 -5.7251635 -3.2458513 -3.2458513 -3.2395850 -3.2395850 -3.2141219 -3.2141219 -1.9867580 -1.9867580 -1.9841147 -1.9841147 -1.9824635 -1.9824635 -1.9817451 -1.9817451 -1.9781659 -1.9781659 -1.9780170 -1.9780170 -1.9771625 -1.9771625 -1.9763648 -1.9763648 -1.9745390 -1.9745390 -1.9731565 -1.9731565 -0.2884962 -0.2884962 -0.1885875 -0.1885875 0.3093794 0.3093794 0.3712277 0.3712277 0.4826320 0.4826320 0.4916463 0.4916463 0.5332402 0.5332402 0.5733965 0.5733965 0.6110100 0.6110100 0.7137716 0.7137716 0.8018730 0.8018730 0.8061888 0.8061888 0.9590664 0.9590664 1.1914781 1.1914781 1.3670225 1.3670225 1.4519513 1.4519513 1.4544060 1.4544060 1.5902440 1.5902440 1.6614251 1.6614251 1.7256668 1.7256668 1.8148169 1.8148169 1.8268251 1.8268251 1.9734209 1.9734209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17896 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251630 -5.7251630 -3.2458579 -3.2458579 -3.2395843 -3.2395843 -3.2141213 -3.2141213 -1.9867538 -1.9867538 -1.9841164 -1.9841164 -1.9824578 -1.9824578 -1.9817468 -1.9817468 -1.9781680 -1.9781680 -1.9780186 -1.9780186 -1.9771620 -1.9771620 -1.9763632 -1.9763632 -1.9745390 -1.9745390 -1.9731562 -1.9731562 -0.2882959 -0.2882959 -0.1883514 -0.1883514 0.3095357 0.3095357 0.3711373 0.3711373 0.4825277 0.4825277 0.4916240 0.4916240 0.5332477 0.5332477 0.5732079 0.5732079 0.6110059 0.6110059 0.7136071 0.7136071 0.8013777 0.8013777 0.8058814 0.8058814 0.9591096 0.9591096 1.1913584 1.1913584 1.3669167 1.3669167 1.4512473 1.4512473 1.4540248 1.4540248 1.5899293 1.5899293 1.6622722 1.6622722 1.7250860 1.7250860 1.8160482 1.8160482 1.8267190 1.8267190 1.9732308 1.9732308 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17952 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251625 -5.7251625 -3.2458646 -3.2458646 -3.2395836 -3.2395836 -3.2141207 -3.2141207 -1.9867496 -1.9867496 -1.9841181 -1.9841181 -1.9824521 -1.9824521 -1.9817484 -1.9817484 -1.9781700 -1.9781700 -1.9780201 -1.9780201 -1.9771616 -1.9771616 -1.9763615 -1.9763615 -1.9745389 -1.9745389 -1.9731559 -1.9731559 -0.2880950 -0.2880950 -0.1881147 -0.1881147 0.3096922 0.3096922 0.3710457 0.3710457 0.4824240 0.4824240 0.4916002 0.4916002 0.5332555 0.5332555 0.5730177 0.5730177 0.6110012 0.6110012 0.7134409 0.7134409 0.8008859 0.8008859 0.8055783 0.8055783 0.9591529 0.9591529 1.1912373 1.1912373 1.3668051 1.3668051 1.4505448 1.4505448 1.4536459 1.4536459 1.5895983 1.5895983 1.6631389 1.6631389 1.7245015 1.7245015 1.8172829 1.8172829 1.8266170 1.8266170 1.9730412 1.9730412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18007 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251620 -5.7251620 -3.2458712 -3.2458712 -3.2395829 -3.2395829 -3.2141201 -3.2141201 -1.9867454 -1.9867454 -1.9841199 -1.9841199 -1.9824463 -1.9824463 -1.9817501 -1.9817501 -1.9781721 -1.9781721 -1.9780216 -1.9780216 -1.9771611 -1.9771611 -1.9763598 -1.9763598 -1.9745389 -1.9745389 -1.9731556 -1.9731556 -0.2878936 -0.2878936 -0.1878773 -0.1878773 0.3098489 0.3098489 0.3709530 0.3709530 0.4823209 0.4823209 0.4915750 0.4915750 0.5332637 0.5332637 0.5728257 0.5728257 0.6109960 0.6109960 0.7132728 0.7132728 0.8003978 0.8003978 0.8052795 0.8052795 0.9591963 0.9591963 1.1911148 1.1911148 1.3666874 1.3666874 1.4498438 1.4498438 1.4532697 1.4532697 1.5892515 1.5892515 1.6640242 1.6640242 1.7239135 1.7239135 1.8185209 1.8185209 1.8265190 1.8265190 1.9728520 1.9728520 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18062 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251614 -5.7251614 -3.2458778 -3.2458778 -3.2395822 -3.2395822 -3.2141195 -3.2141195 -1.9867412 -1.9867412 -1.9841216 -1.9841216 -1.9824406 -1.9824406 -1.9817518 -1.9817518 -1.9781742 -1.9781742 -1.9780232 -1.9780232 -1.9771606 -1.9771606 -1.9763582 -1.9763582 -1.9745388 -1.9745388 -1.9731553 -1.9731553 -0.2876917 -0.2876917 -0.1876392 -0.1876392 0.3100057 0.3100057 0.3708590 0.3708590 0.4822183 0.4822183 0.4915484 0.4915484 0.5332722 0.5332722 0.5726321 0.5726321 0.6109901 0.6109901 0.7131028 0.7131028 0.7999133 0.7999133 0.8049850 0.8049850 0.9592397 0.9592397 1.1909909 1.1909909 1.3665637 1.3665637 1.4491443 1.4491443 1.4528962 1.4528962 1.5888895 1.5888895 1.6649276 1.6649276 1.7233222 1.7233222 1.8197618 1.8197618 1.8264251 1.8264251 1.9726633 1.9726633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18117 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251609 -5.7251609 -3.2458845 -3.2458845 -3.2395814 -3.2395814 -3.2141189 -3.2141189 -1.9867370 -1.9867370 -1.9841233 -1.9841233 -1.9824348 -1.9824348 -1.9817534 -1.9817534 -1.9781763 -1.9781763 -1.9780247 -1.9780247 -1.9771602 -1.9771602 -1.9763565 -1.9763565 -1.9745387 -1.9745387 -1.9731550 -1.9731550 -0.2874892 -0.2874892 -0.1874005 -0.1874005 0.3101628 0.3101628 0.3707638 0.3707638 0.4821163 0.4821163 0.4915204 0.4915204 0.5332812 0.5332812 0.5724368 0.5724368 0.6109837 0.6109837 0.7129311 0.7129311 0.7994324 0.7994324 0.8046947 0.8046947 0.9592831 0.9592831 1.1908656 1.1908656 1.3664338 1.3664338 1.4484464 1.4484464 1.4525258 1.4525258 1.5885130 1.5885130 1.6658484 1.6658484 1.7227276 1.7227276 1.8210055 1.8210055 1.8263351 1.8263351 1.9724750 1.9724750 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18172 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251604 -5.7251604 -3.2458912 -3.2458912 -3.2395807 -3.2395807 -3.2141183 -3.2141183 -1.9867328 -1.9867328 -1.9841251 -1.9841251 -1.9824291 -1.9824291 -1.9817551 -1.9817551 -1.9781784 -1.9781784 -1.9780263 -1.9780263 -1.9771597 -1.9771597 -1.9763548 -1.9763548 -1.9745387 -1.9745387 -1.9731547 -1.9731547 -0.2872861 -0.2872861 -0.1871611 -0.1871611 0.3103200 0.3103200 0.3706675 0.3706675 0.4820149 0.4820149 0.4914908 0.4914908 0.5332905 0.5332905 0.5722398 0.5722398 0.6109767 0.6109767 0.7127575 0.7127575 0.7989552 0.7989552 0.8044087 0.8044087 0.9593266 0.9593266 1.1907389 1.1907389 1.3662976 1.3662976 1.4477500 1.4477500 1.4521586 1.4521586 1.5881225 1.5881225 1.6667858 1.6667858 1.7221300 1.7221300 1.8222519 1.8222519 1.8262492 1.8262492 1.9722872 1.9722872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18227 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251599 -5.7251599 -3.2458978 -3.2458978 -3.2395800 -3.2395800 -3.2141177 -3.2141177 -1.9867285 -1.9867285 -1.9841268 -1.9841268 -1.9824233 -1.9824233 -1.9817567 -1.9817567 -1.9781804 -1.9781804 -1.9780278 -1.9780278 -1.9771593 -1.9771593 -1.9763532 -1.9763532 -1.9745386 -1.9745386 -1.9731544 -1.9731544 -0.2870825 -0.2870825 -0.1869210 -0.1869210 0.3104774 0.3104774 0.3705699 0.3705699 0.4819140 0.4819140 0.4914598 0.4914598 0.5333001 0.5333001 0.5720411 0.5720411 0.6109691 0.6109691 0.7125820 0.7125820 0.7984817 0.7984817 0.8041271 0.8041271 0.9593702 0.9593702 1.1906108 1.1906108 1.3661551 1.3661551 1.4470552 1.4470552 1.4517947 1.4517947 1.5877186 1.5877186 1.6677393 1.6677393 1.7215295 1.7215295 1.8235007 1.8235007 1.8261672 1.8261672 1.9720997 1.9720997 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18282 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251594 -5.7251594 -3.2459045 -3.2459045 -3.2395793 -3.2395793 -3.2141171 -3.2141171 -1.9867243 -1.9867243 -1.9841285 -1.9841285 -1.9824176 -1.9824176 -1.9817584 -1.9817584 -1.9781825 -1.9781825 -1.9780293 -1.9780293 -1.9771588 -1.9771588 -1.9763515 -1.9763515 -1.9745386 -1.9745386 -1.9731541 -1.9731541 -0.2868784 -0.2868784 -0.1866802 -0.1866802 0.3106350 0.3106350 0.3704711 0.3704711 0.4818137 0.4818137 0.4914273 0.4914273 0.5333102 0.5333102 0.5718408 0.5718408 0.6109609 0.6109609 0.7124047 0.7124047 0.7980119 0.7980119 0.8038497 0.8038497 0.9594138 0.9594138 1.1904813 1.1904813 1.3660061 1.3660061 1.4463620 1.4463620 1.4514344 1.4514344 1.5873018 1.5873018 1.6687081 1.6687081 1.7209261 1.7209261 1.8247519 1.8247519 1.8260891 1.8260891 1.9719126 1.9719126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18337 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251588 -5.7251588 -3.2459112 -3.2459112 -3.2395786 -3.2395786 -3.2141165 -3.2141165 -1.9867201 -1.9867201 -1.9841303 -1.9841303 -1.9824118 -1.9824118 -1.9817601 -1.9817601 -1.9781846 -1.9781846 -1.9780309 -1.9780309 -1.9771583 -1.9771583 -1.9763498 -1.9763498 -1.9745385 -1.9745385 -1.9731538 -1.9731538 -0.2866737 -0.2866737 -0.1864388 -0.1864388 0.3107927 0.3107927 0.3703711 0.3703711 0.4817139 0.4817139 0.4913933 0.4913933 0.5333207 0.5333207 0.5716388 0.5716388 0.6109521 0.6109521 0.7122255 0.7122255 0.7975458 0.7975458 0.8035766 0.8035766 0.9594574 0.9594574 1.1903504 1.1903504 1.3658506 1.3658506 1.4456703 1.4456703 1.4510778 1.4510778 1.5868728 1.5868728 1.6696917 1.6696917 1.7203201 1.7203201 1.8260052 1.8260052 1.8260150 1.8260150 1.9717259 1.9717259 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18392 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251583 -5.7251583 -3.2459179 -3.2459179 -3.2395778 -3.2395778 -3.2141159 -3.2141159 -1.9867158 -1.9867158 -1.9841320 -1.9841320 -1.9824060 -1.9824060 -1.9817617 -1.9817617 -1.9781867 -1.9781867 -1.9780324 -1.9780324 -1.9771579 -1.9771579 -1.9763481 -1.9763481 -1.9745385 -1.9745385 -1.9731535 -1.9731535 -0.2864685 -0.2864685 -0.1861966 -0.1861966 0.3109506 0.3109506 0.3702699 0.3702699 0.4816146 0.4816146 0.4913577 0.4913577 0.5333315 0.5333315 0.5714353 0.5714353 0.6109427 0.6109427 0.7120445 0.7120445 0.7970835 0.7970835 0.8033078 0.8033078 0.9595011 0.9595011 1.1902180 1.1902180 1.3656886 1.3656886 1.4449803 1.4449803 1.4507251 1.4507251 1.5864319 1.5864319 1.6706895 1.6706895 1.7197115 1.7197115 1.8259448 1.8259448 1.8272605 1.8272605 1.9715395 1.9715395 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18447 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251578 -5.7251578 -3.2459247 -3.2459247 -3.2395771 -3.2395771 -3.2141153 -3.2141153 -1.9867116 -1.9867116 -1.9841338 -1.9841338 -1.9824002 -1.9824002 -1.9817633 -1.9817633 -1.9781888 -1.9781888 -1.9780340 -1.9780340 -1.9771574 -1.9771574 -1.9763464 -1.9763464 -1.9745384 -1.9745384 -1.9731532 -1.9731532 -0.2862627 -0.2862627 -0.1859539 -0.1859539 0.3111087 0.3111087 0.3701674 0.3701674 0.4815159 0.4815159 0.4913206 0.4913206 0.5333428 0.5333428 0.5712301 0.5712301 0.6109327 0.6109327 0.7118616 0.7118616 0.7966249 0.7966249 0.8030432 0.8030432 0.9595448 0.9595448 1.1900842 1.1900842 1.3655199 1.3655199 1.4442919 1.4442919 1.4503764 1.4503764 1.5859797 1.5859797 1.6717009 1.6717009 1.7191005 1.7191005 1.8258784 1.8258784 1.8285176 1.8285176 1.9713534 1.9713534 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18502 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251573 -5.7251573 -3.2459314 -3.2459314 -3.2395764 -3.2395764 -3.2141147 -3.2141147 -1.9867073 -1.9867073 -1.9841355 -1.9841355 -1.9823945 -1.9823945 -1.9817650 -1.9817650 -1.9781909 -1.9781909 -1.9780355 -1.9780355 -1.9771569 -1.9771569 -1.9763447 -1.9763447 -1.9745383 -1.9745383 -1.9731529 -1.9731529 -0.2860564 -0.2860564 -0.1857104 -0.1857104 0.3112669 0.3112669 0.3700636 0.3700636 0.4814178 0.4814178 0.4912820 0.4912820 0.5333545 0.5333545 0.5710234 0.5710234 0.6109222 0.6109222 0.7116769 0.7116769 0.7961701 0.7961701 0.8027830 0.8027830 0.9595885 0.9595885 1.1899490 1.1899490 1.3653445 1.3653445 1.4436052 1.4436052 1.4500320 1.4500320 1.5855166 1.5855166 1.6727254 1.6727254 1.7184871 1.7184871 1.8258159 1.8258159 1.8297765 1.8297765 1.9711677 1.9711677 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 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) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 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) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18557 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251567 -5.7251567 -3.2459381 -3.2459381 -3.2395756 -3.2395756 -3.2141141 -3.2141141 -1.9867030 -1.9867030 -1.9841373 -1.9841373 -1.9823887 -1.9823887 -1.9817666 -1.9817666 -1.9781930 -1.9781930 -1.9780371 -1.9780371 -1.9771565 -1.9771565 -1.9763430 -1.9763430 -1.9745383 -1.9745383 -1.9731526 -1.9731526 -0.2858495 -0.2858495 -0.1854663 -0.1854663 0.3114252 0.3114252 0.3699587 0.3699587 0.4813201 0.4813201 0.4912417 0.4912417 0.5333666 0.5333666 0.5708150 0.5708150 0.6109110 0.6109110 0.7114903 0.7114903 0.7957192 0.7957192 0.8025270 0.8025270 0.9596322 0.9596322 1.1898124 1.1898124 1.3651622 1.3651622 1.4429201 1.4429201 1.4496919 1.4496919 1.5850431 1.5850431 1.6737624 1.6737624 1.7178715 1.7178715 1.8257573 1.8257573 1.8310369 1.8310369 1.9709822 1.9709822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 3.0 (INIT = 0.1 + K-POINTS = 2.9) Maximum WALL clock time: 104.495322942734 Maximum CPU time: 96.5400000000000