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 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09910 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852077 -1.9852077 -1.9848477 -1.9848477 -1.9824049 -1.9824049 -1.9797398 -1.9797398 -1.9789420 -1.9789420 -1.9788973 -1.9788973 -1.9768999 -1.9768999 -1.9755724 -1.9755724 -1.9744582 -1.9744582 -1.9729143 -1.9729143 -0.1718696 -0.1718696 -0.0009197 -0.0009197 0.2059765 0.2059765 0.3157469 0.3157469 0.4323250 0.4323250 0.4358527 0.4358527 0.4655903 0.4655903 0.5517186 0.5517186 0.5965902 0.5965902 0.6662919 0.6662919 0.7561537 0.7561537 0.8061812 0.8061812 0.8890980 0.8890980 1.0206469 1.0206469 1.2765671 1.2765671 1.3585684 1.3585684 1.4630202 1.4630202 1.5341015 1.5341015 1.5824847 1.5824847 1.7807140 1.7807140 1.8281007 1.8281007 1.9321968 1.9321968 1.9657346 1.9657346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10023 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852029 -1.9852029 -1.9848180 -1.9848180 -1.9824034 -1.9824034 -1.9797364 -1.9797364 -1.9789417 -1.9789417 -1.9788916 -1.9788916 -1.9768911 -1.9768911 -1.9755296 -1.9755296 -1.9744576 -1.9744576 -1.9729072 -1.9729072 -0.1718395 -0.1718395 -0.0009764 -0.0009764 0.2058900 0.2058900 0.3158730 0.3158730 0.4322536 0.4322536 0.4358197 0.4358197 0.4658068 0.4658068 0.5516671 0.5516671 0.5965351 0.5965351 0.6662986 0.6662986 0.7560016 0.7560016 0.8062930 0.8062930 0.8892541 0.8892541 1.0209111 1.0209111 1.2757962 1.2757962 1.3581317 1.3581317 1.4632967 1.4632967 1.5342344 1.5342344 1.5826306 1.5826306 1.7805573 1.7805573 1.8284488 1.8284488 1.9325038 1.9325038 1.9655704 1.9655704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10135 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852028 -1.9852028 -1.9848182 -1.9848182 -1.9824034 -1.9824034 -1.9797364 -1.9797364 -1.9789419 -1.9789419 -1.9788916 -1.9788916 -1.9768911 -1.9768911 -1.9755294 -1.9755294 -1.9744575 -1.9744575 -1.9729075 -1.9729075 -0.1718092 -0.1718092 -0.0010338 -0.0010338 0.2058025 0.2058025 0.3160000 0.3160000 0.4321799 0.4321799 0.4357862 0.4357862 0.4660237 0.4660237 0.5516153 0.5516153 0.5964778 0.5964778 0.6662998 0.6662998 0.7558444 0.7558444 0.8064047 0.8064047 0.8894120 0.8894120 1.0211769 1.0211769 1.2750241 1.2750241 1.3576902 1.3576902 1.4635618 1.4635618 1.5343742 1.5343742 1.5827794 1.5827794 1.7804005 1.7804005 1.8287908 1.8287908 1.9327832 1.9327832 1.9654184 1.9654184 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10248 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852027 -1.9852027 -1.9848185 -1.9848185 -1.9824035 -1.9824035 -1.9797364 -1.9797364 -1.9789421 -1.9789421 -1.9788916 -1.9788916 -1.9768910 -1.9768910 -1.9755292 -1.9755292 -1.9744573 -1.9744573 -1.9729079 -1.9729079 -0.1717786 -0.1717786 -0.0010917 -0.0010917 0.2057144 0.2057144 0.3161280 0.3161280 0.4321041 0.4321041 0.4357546 0.4357546 0.4662418 0.4662418 0.5515630 0.5515630 0.5964199 0.5964199 0.6663011 0.6663011 0.7556864 0.7556864 0.8065164 0.8065164 0.8895720 0.8895720 1.0214454 1.0214454 1.2742509 1.2742509 1.3572440 1.3572440 1.4638155 1.4638155 1.5345220 1.5345220 1.5829312 1.5829312 1.7802441 1.7802441 1.8291366 1.8291366 1.9330442 1.9330442 1.9652883 1.9652883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10360 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852025 -1.9852025 -1.9848187 -1.9848187 -1.9824035 -1.9824035 -1.9797364 -1.9797364 -1.9789424 -1.9789424 -1.9788917 -1.9788917 -1.9768910 -1.9768910 -1.9755290 -1.9755290 -1.9744571 -1.9744571 -1.9729082 -1.9729082 -0.1717477 -0.1717477 -0.0011502 -0.0011502 0.2056258 0.2056258 0.3162570 0.3162570 0.4320264 0.4320264 0.4357250 0.4357250 0.4664609 0.4664609 0.5515103 0.5515103 0.5963615 0.5963615 0.6663023 0.6663023 0.7555277 0.7555277 0.8066280 0.8066280 0.8897341 0.8897341 1.0217167 1.0217167 1.2734768 1.2734768 1.3567932 1.3567932 1.4640575 1.4640575 1.5346779 1.5346779 1.5830862 1.5830862 1.7800881 1.7800881 1.8294862 1.8294862 1.9332860 1.9332860 1.9651807 1.9651807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10473 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852024 -1.9852024 -1.9848189 -1.9848189 -1.9824036 -1.9824036 -1.9797364 -1.9797364 -1.9789426 -1.9789426 -1.9788917 -1.9788917 -1.9768909 -1.9768909 -1.9755287 -1.9755287 -1.9744570 -1.9744570 -1.9729086 -1.9729086 -0.1717165 -0.1717165 -0.0012092 -0.0012092 0.2055365 0.2055365 0.3163869 0.3163869 0.4319467 0.4319467 0.4356972 0.4356972 0.4666812 0.4666812 0.5514572 0.5514572 0.5963026 0.5963026 0.6663036 0.6663036 0.7553682 0.7553682 0.8067394 0.8067394 0.8898982 0.8898982 1.0219906 1.0219906 1.2727017 1.2727017 1.3563379 1.3563379 1.4642876 1.4642876 1.5348419 1.5348419 1.5832445 1.5832445 1.7799326 1.7799326 1.8298394 1.8298394 1.9335077 1.9335077 1.9650965 1.9650965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10586 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852023 -1.9852023 -1.9848192 -1.9848192 -1.9824036 -1.9824036 -1.9797365 -1.9797365 -1.9789428 -1.9789428 -1.9788917 -1.9788917 -1.9768909 -1.9768909 -1.9755285 -1.9755285 -1.9744568 -1.9744568 -1.9729090 -1.9729090 -0.1716849 -0.1716849 -0.0012689 -0.0012689 0.2054468 0.2054468 0.3165179 0.3165179 0.4318652 0.4318652 0.4356713 0.4356713 0.4669025 0.4669025 0.5514038 0.5514038 0.5962432 0.5962432 0.6663049 0.6663049 0.7552079 0.7552079 0.8068508 0.8068508 0.8900645 0.8900645 1.0222673 1.0222673 1.2719258 1.2719258 1.3558781 1.3558781 1.4645056 1.4645056 1.5350142 1.5350142 1.5834060 1.5834060 1.7797777 1.7797777 1.8301963 1.8301963 1.9337085 1.9337085 1.9650363 1.9650363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10698 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852021 -1.9852021 -1.9848194 -1.9848194 -1.9824037 -1.9824037 -1.9797365 -1.9797365 -1.9789431 -1.9789431 -1.9788918 -1.9788918 -1.9768909 -1.9768909 -1.9755283 -1.9755283 -1.9744566 -1.9744566 -1.9729093 -1.9729093 -0.1716531 -0.1716531 -0.0013290 -0.0013290 0.2053565 0.2053565 0.3166498 0.3166498 0.4317820 0.4317820 0.4356471 0.4356471 0.4671249 0.4671249 0.5513500 0.5513500 0.5961832 0.5961832 0.6663063 0.6663063 0.7550469 0.7550469 0.8069620 0.8069620 0.8902327 0.8902327 1.0225466 1.0225466 1.2711491 1.2711491 1.3554138 1.3554138 1.4647113 1.4647113 1.5351947 1.5351947 1.5835710 1.5835710 1.7796236 1.7796236 1.8305567 1.8305567 1.9338879 1.9338879 1.9650010 1.9650010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10811 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852020 -1.9852020 -1.9848196 -1.9848196 -1.9824037 -1.9824037 -1.9797365 -1.9797365 -1.9789433 -1.9789433 -1.9788918 -1.9788918 -1.9768908 -1.9768908 -1.9755281 -1.9755281 -1.9744565 -1.9744565 -1.9729097 -1.9729097 -0.1716210 -0.1716210 -0.0013898 -0.0013898 0.2052656 0.2052656 0.3167827 0.3167827 0.4316970 0.4316970 0.4356246 0.4356246 0.4673484 0.4673484 0.5512958 0.5512958 0.5961228 0.5961228 0.6663076 0.6663076 0.7548852 0.7548852 0.8070730 0.8070730 0.8904031 0.8904031 1.0228286 1.0228286 1.2703716 1.2703716 1.3549451 1.3549451 1.4649044 1.4649044 1.5353836 1.5353836 1.5837393 1.5837393 1.7794702 1.7794702 1.8309204 1.8309204 1.9340451 1.9340451 1.9649910 1.9649910 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10923 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852018 -1.9852018 -1.9848199 -1.9848199 -1.9824038 -1.9824038 -1.9797365 -1.9797365 -1.9789435 -1.9789435 -1.9788918 -1.9788918 -1.9768908 -1.9768908 -1.9755278 -1.9755278 -1.9744563 -1.9744563 -1.9729101 -1.9729101 -0.1715885 -0.1715885 -0.0014511 -0.0014511 0.2051743 0.2051743 0.3169165 0.3169165 0.4316103 0.4316103 0.4356037 0.4356037 0.4675729 0.4675729 0.5512413 0.5512413 0.5960618 0.5960618 0.6663090 0.6663090 0.7547227 0.7547227 0.8071839 0.8071839 0.8905756 0.8905756 1.0231132 1.0231132 1.2695935 1.2695935 1.3544720 1.3544720 1.4650849 1.4650849 1.5355809 1.5355809 1.5839112 1.5839112 1.7793177 1.7793177 1.8312875 1.8312875 1.9341796 1.9341796 1.9650067 1.9650067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11036 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852017 -1.9852017 -1.9848201 -1.9848201 -1.9824038 -1.9824038 -1.9797365 -1.9797365 -1.9789438 -1.9789438 -1.9788919 -1.9788919 -1.9768907 -1.9768907 -1.9755276 -1.9755276 -1.9744561 -1.9744561 -1.9729104 -1.9729104 -0.1715558 -0.1715558 -0.0015130 -0.0015130 0.2050824 0.2050824 0.3170513 0.3170513 0.4315222 0.4315222 0.4355844 0.4355844 0.4677985 0.4677985 0.5511864 0.5511864 0.5960004 0.5960004 0.6663104 0.6663104 0.7545595 0.7545595 0.8072945 0.8072945 0.8907502 0.8907502 1.0234005 1.0234005 1.2688147 1.2688147 1.3539946 1.3539946 1.4652526 1.4652526 1.5357865 1.5357865 1.5840867 1.5840867 1.7791662 1.7791662 1.8316577 1.8316577 1.9342912 1.9342912 1.9650485 1.9650485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11149 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852016 -1.9852016 -1.9848203 -1.9848203 -1.9824039 -1.9824039 -1.9797365 -1.9797365 -1.9789440 -1.9789440 -1.9788919 -1.9788919 -1.9768907 -1.9768907 -1.9755274 -1.9755274 -1.9744559 -1.9744559 -1.9729108 -1.9729108 -0.1715227 -0.1715227 -0.0015754 -0.0015754 0.2049900 0.2049900 0.3171870 0.3171870 0.4314325 0.4314325 0.4355664 0.4355664 0.4680252 0.4680252 0.5511311 0.5511311 0.5959384 0.5959384 0.6663118 0.6663118 0.7543957 0.7543957 0.8074050 0.8074050 0.8909268 0.8909268 1.0236905 1.0236905 1.2680354 1.2680354 1.3535130 1.3535130 1.4654073 1.4654073 1.5360005 1.5360005 1.5842658 1.5842658 1.7790157 1.7790157 1.8320310 1.8320310 1.9343794 1.9343794 1.9651167 1.9651167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11261 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852014 -1.9852014 -1.9848206 -1.9848206 -1.9824039 -1.9824039 -1.9797365 -1.9797365 -1.9789442 -1.9789442 -1.9788919 -1.9788919 -1.9768906 -1.9768906 -1.9755271 -1.9755271 -1.9744557 -1.9744557 -1.9729112 -1.9729112 -0.1714894 -0.1714894 -0.0016384 -0.0016384 0.2048972 0.2048972 0.3173236 0.3173236 0.4313414 0.4313414 0.4355499 0.4355499 0.4682529 0.4682529 0.5510755 0.5510755 0.5958760 0.5958760 0.6663132 0.6663132 0.7542311 0.7542311 0.8075152 0.8075152 0.8911056 0.8911056 1.0239831 1.0239831 1.2672556 1.2672556 1.3530272 1.3530272 1.4655489 1.4655489 1.5362228 1.5362228 1.5844487 1.5844487 1.7788663 1.7788663 1.8324073 1.8324073 1.9344442 1.9344442 1.9652113 1.9652113 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11374 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852013 -1.9852013 -1.9848208 -1.9848208 -1.9824040 -1.9824040 -1.9797365 -1.9797365 -1.9789445 -1.9789445 -1.9788920 -1.9788920 -1.9768906 -1.9768906 -1.9755269 -1.9755269 -1.9744555 -1.9744555 -1.9729116 -1.9729116 -0.1714557 -0.1714557 -0.0017020 -0.0017020 0.2048038 0.2048038 0.3174612 0.3174612 0.4312490 0.4312490 0.4355347 0.4355347 0.4684816 0.4684816 0.5510196 0.5510196 0.5958131 0.5958131 0.6663147 0.6663147 0.7540659 0.7540659 0.8076251 0.8076251 0.8912865 0.8912865 1.0242784 1.0242784 1.2664753 1.2664753 1.3525373 1.3525373 1.4656773 1.4656773 1.5364535 1.5364535 1.5846354 1.5846354 1.7787181 1.7787181 1.8327865 1.8327865 1.9344856 1.9344856 1.9653323 1.9653323 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11486 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852011 -1.9852011 -1.9848211 -1.9848211 -1.9824040 -1.9824040 -1.9797365 -1.9797365 -1.9789447 -1.9789447 -1.9788920 -1.9788920 -1.9768905 -1.9768905 -1.9755266 -1.9755266 -1.9744554 -1.9744554 -1.9729119 -1.9729119 -0.1714218 -0.1714218 -0.0017660 -0.0017660 0.2047100 0.2047100 0.3175996 0.3175996 0.4311553 0.4311553 0.4355208 0.4355208 0.4687114 0.4687114 0.5509634 0.5509634 0.5957497 0.5957497 0.6663161 0.6663161 0.7539000 0.7539000 0.8077348 0.8077348 0.8914695 0.8914695 1.0245763 1.0245763 1.2656946 1.2656946 1.3520432 1.3520432 1.4657924 1.4657924 1.5366923 1.5366923 1.5848259 1.5848259 1.7785712 1.7785712 1.8331685 1.8331685 1.9345037 1.9345037 1.9654794 1.9654794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11599 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852010 -1.9852010 -1.9848213 -1.9848213 -1.9824041 -1.9824041 -1.9797365 -1.9797365 -1.9789450 -1.9789450 -1.9788920 -1.9788920 -1.9768905 -1.9768905 -1.9755264 -1.9755264 -1.9744552 -1.9744552 -1.9729123 -1.9729123 -0.1713875 -0.1713875 -0.0018307 -0.0018307 0.2046158 0.2046158 0.3177389 0.3177389 0.4310603 0.4310603 0.4355080 0.4355080 0.4689422 0.4689422 0.5509068 0.5509068 0.5956858 0.5956858 0.6663176 0.6663176 0.7537334 0.7537334 0.8078442 0.8078442 0.8916546 0.8916546 1.0248768 1.0248768 1.2649135 1.2649135 1.3515451 1.3515451 1.4658942 1.4658942 1.5369394 1.5369394 1.5850205 1.5850205 1.7784256 1.7784256 1.8335533 1.8335533 1.9344988 1.9344988 1.9656526 1.9656526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11712 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852008 -1.9852008 -1.9848215 -1.9848215 -1.9824041 -1.9824041 -1.9797365 -1.9797365 -1.9789452 -1.9789452 -1.9788920 -1.9788920 -1.9768904 -1.9768904 -1.9755261 -1.9755261 -1.9744550 -1.9744550 -1.9729127 -1.9729127 -0.1713530 -0.1713530 -0.0018959 -0.0018959 0.2045210 0.2045210 0.3178791 0.3178791 0.4309642 0.4309642 0.4354964 0.4354964 0.4691741 0.4691741 0.5508499 0.5508499 0.5956215 0.5956215 0.6663191 0.6663191 0.7535662 0.7535662 0.8079533 0.8079533 0.8918419 0.8918419 1.0251799 1.0251799 1.2641321 1.2641321 1.3510430 1.3510430 1.4659825 1.4659825 1.5371946 1.5371946 1.5852191 1.5852191 1.7782814 1.7782814 1.8339405 1.8339405 1.9344711 1.9344711 1.9658512 1.9658512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11824 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852007 -1.9852007 -1.9848218 -1.9848218 -1.9824042 -1.9824042 -1.9797365 -1.9797365 -1.9789454 -1.9789454 -1.9788921 -1.9788921 -1.9768904 -1.9768904 -1.9755259 -1.9755259 -1.9744548 -1.9744548 -1.9729131 -1.9729131 -0.1713181 -0.1713181 -0.0019616 -0.0019616 0.2044259 0.2044259 0.3180202 0.3180202 0.4308670 0.4308670 0.4354859 0.4354859 0.4694069 0.4694069 0.5507927 0.5507927 0.5955567 0.5955567 0.6663206 0.6663206 0.7533984 0.7533984 0.8080620 0.8080620 0.8920313 0.8920313 1.0254856 1.0254856 1.2633504 1.2633504 1.3505370 1.3505370 1.4660573 1.4660573 1.5374577 1.5374577 1.5854218 1.5854218 1.7781387 1.7781387 1.8343303 1.8343303 1.9344213 1.9344213 1.9660748 1.9660748 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11937 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852005 -1.9852005 -1.9848220 -1.9848220 -1.9824042 -1.9824042 -1.9797365 -1.9797365 -1.9789457 -1.9789457 -1.9788921 -1.9788921 -1.9768903 -1.9768903 -1.9755256 -1.9755256 -1.9744546 -1.9744546 -1.9729134 -1.9729134 -0.1712830 -0.1712830 -0.0020278 -0.0020278 0.2043303 0.2043303 0.3181621 0.3181621 0.4307687 0.4307687 0.4354764 0.4354764 0.4696408 0.4696408 0.5507352 0.5507352 0.5954914 0.5954914 0.6663222 0.6663222 0.7532299 0.7532299 0.8081704 0.8081704 0.8922228 0.8922228 1.0257940 1.0257940 1.2625686 1.2625686 1.3500270 1.3500270 1.4661187 1.4661187 1.5377287 1.5377287 1.5856288 1.5856288 1.7779976 1.7779976 1.8347225 1.8347225 1.9343498 1.9343498 1.9663229 1.9663229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12050 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852004 -1.9852004 -1.9848223 -1.9848223 -1.9824043 -1.9824043 -1.9797365 -1.9797365 -1.9789459 -1.9789459 -1.9788921 -1.9788921 -1.9768903 -1.9768903 -1.9755253 -1.9755253 -1.9744544 -1.9744544 -1.9729138 -1.9729138 -0.1712476 -0.1712476 -0.0020946 -0.0020946 0.2042343 0.2042343 0.3183049 0.3183049 0.4306694 0.4306694 0.4354678 0.4354678 0.4698757 0.4698757 0.5506773 0.5506773 0.5954256 0.5954256 0.6663237 0.6663237 0.7530608 0.7530608 0.8082785 0.8082785 0.8924164 0.8924164 1.0261049 1.0261049 1.2617865 1.2617865 1.3495132 1.3495132 1.4661666 1.4661666 1.5380074 1.5380074 1.5858402 1.5858402 1.7778581 1.7778581 1.8351170 1.8351170 1.9342573 1.9342573 1.9665946 1.9665946 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12162 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852002 -1.9852002 -1.9848225 -1.9848225 -1.9824043 -1.9824043 -1.9797364 -1.9797364 -1.9789462 -1.9789462 -1.9788921 -1.9788921 -1.9768902 -1.9768902 -1.9755251 -1.9755251 -1.9744542 -1.9744542 -1.9729142 -1.9729142 -0.1712119 -0.1712119 -0.0021620 -0.0021620 0.2041379 0.2041379 0.3184485 0.3184485 0.4305692 0.4305692 0.4354602 0.4354602 0.4701115 0.4701115 0.5506192 0.5506192 0.5953595 0.5953595 0.6663253 0.6663253 0.7528911 0.7528911 0.8083861 0.8083861 0.8926122 0.8926122 1.0264184 1.0264184 1.2610044 1.2610044 1.3489956 1.3489956 1.4662009 1.4662009 1.5382937 1.5382937 1.5860559 1.5860559 1.7777203 1.7777203 1.8355136 1.8355136 1.9341446 1.9341446 1.9668892 1.9668892 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12275 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9852000 -1.9852000 -1.9848228 -1.9848228 -1.9824044 -1.9824044 -1.9797364 -1.9797364 -1.9789464 -1.9789464 -1.9788922 -1.9788922 -1.9768902 -1.9768902 -1.9755248 -1.9755248 -1.9744540 -1.9744540 -1.9729146 -1.9729146 -0.1711759 -0.1711759 -0.0022298 -0.0022298 0.2040411 0.2040411 0.3185929 0.3185929 0.4304680 0.4304680 0.4354535 0.4354535 0.4703484 0.4703484 0.5505608 0.5505608 0.5952928 0.5952928 0.6663269 0.6663269 0.7527208 0.7527208 0.8084934 0.8084934 0.8928102 0.8928102 1.0267344 1.0267344 1.2602221 1.2602221 1.3484742 1.3484742 1.4662218 1.4662218 1.5385874 1.5385874 1.5862762 1.5862762 1.7775843 1.7775843 1.8359123 1.8359123 1.9340125 1.9340125 1.9672060 1.9672060 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12387 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9851999 -1.9851999 -1.9848230 -1.9848230 -1.9824044 -1.9824044 -1.9797364 -1.9797364 -1.9789467 -1.9789467 -1.9788922 -1.9788922 -1.9768901 -1.9768901 -1.9755245 -1.9755245 -1.9744538 -1.9744538 -1.9729150 -1.9729150 -0.1711396 -0.1711396 -0.0022982 -0.0022982 0.2039439 0.2039439 0.3187382 0.3187382 0.4303660 0.4303660 0.4354475 0.4354475 0.4705862 0.4705862 0.5505022 0.5505022 0.5952257 0.5952257 0.6663285 0.6663285 0.7525499 0.7525499 0.8086003 0.8086003 0.8930103 0.8930103 1.0270531 1.0270531 1.2594398 1.2594398 1.3479490 1.3479490 1.4662292 1.4662292 1.5388884 1.5388884 1.5865011 1.5865011 1.7774500 1.7774500 1.8363130 1.8363130 1.9338617 1.9338617 1.9675440 1.9675440 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12500 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9851997 -1.9851997 -1.9848233 -1.9848233 -1.9824044 -1.9824044 -1.9797364 -1.9797364 -1.9789469 -1.9789469 -1.9788922 -1.9788922 -1.9768901 -1.9768901 -1.9755243 -1.9755243 -1.9744536 -1.9744536 -1.9729154 -1.9729154 -0.1711030 -0.1711030 -0.0023671 -0.0023671 0.2038463 0.2038463 0.3188842 0.3188842 0.4302632 0.4302632 0.4354424 0.4354424 0.4708251 0.4708251 0.5504432 0.5504432 0.5951582 0.5951582 0.6663302 0.6663302 0.7523784 0.7523784 0.8087068 0.8087068 0.8932125 0.8932125 1.0273743 1.0273743 1.2586575 1.2586575 1.3474202 1.3474202 1.4662232 1.4662232 1.5391963 1.5391963 1.5867307 1.5867307 1.7773177 1.7773177 1.8367156 1.8367156 1.9336931 1.9336931 1.9679023 1.9679023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12613 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9851995 -1.9851995 -1.9848235 -1.9848235 -1.9824045 -1.9824045 -1.9797364 -1.9797364 -1.9789472 -1.9789472 -1.9788922 -1.9788922 -1.9768900 -1.9768900 -1.9755240 -1.9755240 -1.9744534 -1.9744534 -1.9729158 -1.9729158 -0.1710661 -0.1710661 -0.0024366 -0.0024366 0.2037484 0.2037484 0.3190311 0.3190311 0.4301596 0.4301596 0.4354380 0.4354380 0.4710649 0.4710649 0.5503840 0.5503840 0.5950903 0.5950903 0.6663318 0.6663318 0.7522063 0.7522063 0.8088128 0.8088128 0.8934169 0.8934169 1.0276980 1.0276980 1.2578753 1.2578753 1.3468878 1.3468878 1.4662039 1.4662039 1.5395111 1.5395111 1.5869651 1.5869651 1.7771873 1.7771873 1.8371200 1.8371200 1.9335077 1.9335077 1.9682801 1.9682801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12725 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9851994 -1.9851994 -1.9848238 -1.9848238 -1.9824045 -1.9824045 -1.9797364 -1.9797364 -1.9789474 -1.9789474 -1.9788923 -1.9788923 -1.9768900 -1.9768900 -1.9755237 -1.9755237 -1.9744532 -1.9744532 -1.9729162 -1.9729162 -0.1710289 -0.1710289 -0.0025065 -0.0025065 0.2036501 0.2036501 0.3191788 0.3191788 0.4300552 0.4300552 0.4354343 0.4354343 0.4713056 0.4713056 0.5503245 0.5503245 0.5950219 0.5950219 0.6663335 0.6663335 0.7520336 0.7520336 0.8089184 0.8089184 0.8936235 0.8936235 1.0280243 1.0280243 1.2570931 1.2570931 1.3463518 1.3463518 1.4661713 1.4661713 1.5398324 1.5398324 1.5872045 1.5872045 1.7770590 1.7770590 1.8375260 1.8375260 1.9333063 1.9333063 1.9686763 1.9686763 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12838 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392534 -3.2392534 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9848240 -1.9848240 -1.9824046 -1.9824046 -1.9797364 -1.9797364 -1.9789477 -1.9789477 -1.9788923 -1.9788923 -1.9768899 -1.9768899 -1.9755234 -1.9755234 -1.9744530 -1.9744530 -1.9729166 -1.9729166 -0.1709915 -0.1709915 -0.0025770 -0.0025770 0.2035514 0.2035514 0.3193272 0.3193272 0.4299502 0.4299502 0.4354313 0.4354313 0.4715474 0.4715474 0.5502648 0.5502648 0.5949531 0.5949531 0.6663352 0.6663352 0.7518604 0.7518604 0.8090236 0.8090236 0.8938322 0.8938322 1.0283531 1.0283531 1.2563110 1.2563110 1.3458122 1.3458122 1.4661254 1.4661254 1.5401601 1.5401601 1.5874489 1.5874489 1.7769327 1.7769327 1.8379335 1.8379335 1.9330899 1.9330899 1.9690902 1.9690902 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12950 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851821 -1.9851821 -1.9848142 -1.9848142 -1.9824042 -1.9824042 -1.9797359 -1.9797359 -1.9789371 -1.9789371 -1.9788909 -1.9788909 -1.9768838 -1.9768838 -1.9755202 -1.9755202 -1.9744524 -1.9744524 -1.9728916 -1.9728916 -0.1709537 -0.1709537 -0.0026477 -0.0026477 0.2034526 0.2034526 0.3194769 0.3194769 0.4298451 0.4298451 0.4354296 0.4354296 0.4717908 0.4717908 0.5502094 0.5502094 0.5948868 0.5948868 0.6663373 0.6663373 0.7516885 0.7516885 0.8091283 0.8091283 0.8940439 0.8940439 1.0286851 1.0286851 1.2555324 1.2555324 1.3452698 1.3452698 1.4660670 1.4660670 1.5404941 1.5404941 1.5876986 1.5876986 1.7768095 1.7768095 1.8383428 1.8383428 1.9328593 1.9328593 1.9695257 1.9695257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13063 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851819 -1.9851819 -1.9848145 -1.9848145 -1.9824043 -1.9824043 -1.9797359 -1.9797359 -1.9789373 -1.9789373 -1.9788910 -1.9788910 -1.9768837 -1.9768837 -1.9755199 -1.9755199 -1.9744522 -1.9744522 -1.9728921 -1.9728921 -0.1709157 -0.1709157 -0.0027192 -0.0027192 0.2033533 0.2033533 0.3196269 0.3196269 0.4297388 0.4297388 0.4354278 0.4354278 0.4720344 0.4720344 0.5501492 0.5501492 0.5948171 0.5948171 0.6663390 0.6663390 0.7515141 0.7515141 0.8092325 0.8092325 0.8942569 0.8942569 1.0290189 1.0290189 1.2547507 1.2547507 1.3447233 1.3447233 1.4659950 1.4659950 1.5408338 1.5408338 1.5879533 1.5879533 1.7766875 1.7766875 1.8387531 1.8387531 1.9326152 1.9326152 1.9699720 1.9699720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13176 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851818 -1.9851818 -1.9848148 -1.9848148 -1.9824043 -1.9824043 -1.9797359 -1.9797359 -1.9789376 -1.9789376 -1.9788910 -1.9788910 -1.9768837 -1.9768837 -1.9755196 -1.9755196 -1.9744520 -1.9744520 -1.9728925 -1.9728925 -0.1708774 -0.1708774 -0.0027912 -0.0027912 0.2032537 0.2032537 0.3197776 0.3197776 0.4296317 0.4296317 0.4354267 0.4354267 0.4722790 0.4722790 0.5500888 0.5500888 0.5947471 0.5947471 0.6663407 0.6663407 0.7513393 0.7513393 0.8093362 0.8093362 0.8944721 0.8944721 1.0293553 1.0293553 1.2539693 1.2539693 1.3441734 1.3441734 1.4659102 1.4659102 1.5411790 1.5411790 1.5882134 1.5882134 1.7765678 1.7765678 1.8391647 1.8391647 1.9323587 1.9323587 1.9704332 1.9704332 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13288 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851816 -1.9851816 -1.9848151 -1.9848151 -1.9824044 -1.9824044 -1.9797359 -1.9797359 -1.9789378 -1.9789378 -1.9788910 -1.9788910 -1.9768836 -1.9768836 -1.9755193 -1.9755193 -1.9744518 -1.9744518 -1.9728930 -1.9728930 -0.1708388 -0.1708388 -0.0028637 -0.0028637 0.2031537 0.2031537 0.3199290 0.3199290 0.4295241 0.4295241 0.4354260 0.4354260 0.4725245 0.4725245 0.5500281 0.5500281 0.5946766 0.5946766 0.6663425 0.6663425 0.7511638 0.7511638 0.8094394 0.8094394 0.8946895 0.8946895 1.0296942 1.0296942 1.2531881 1.2531881 1.3436201 1.3436201 1.4658126 1.4658126 1.5415296 1.5415296 1.5884790 1.5884790 1.7764504 1.7764504 1.8395774 1.8395774 1.9320905 1.9320905 1.9709084 1.9709084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13401 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851814 -1.9851814 -1.9848154 -1.9848154 -1.9824044 -1.9824044 -1.9797358 -1.9797358 -1.9789381 -1.9789381 -1.9788911 -1.9788911 -1.9768836 -1.9768836 -1.9755191 -1.9755191 -1.9744516 -1.9744516 -1.9728934 -1.9728934 -0.1708000 -0.1708000 -0.0029368 -0.0029368 0.2030534 0.2030534 0.3200812 0.3200812 0.4294159 0.4294159 0.4354259 0.4354259 0.4727709 0.4727709 0.5499672 0.5499672 0.5946058 0.5946058 0.6663443 0.6663443 0.7509879 0.7509879 0.8095421 0.8095421 0.8949091 0.8949091 1.0300355 1.0300355 1.2524072 1.2524072 1.3430635 1.3430635 1.4657024 1.4657024 1.5418851 1.5418851 1.5887501 1.5887501 1.7763354 1.7763354 1.8399912 1.8399912 1.9318114 1.9318114 1.9713969 1.9713969 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13514 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851813 -1.9851813 -1.9848157 -1.9848157 -1.9824045 -1.9824045 -1.9797358 -1.9797358 -1.9789384 -1.9789384 -1.9788911 -1.9788911 -1.9768835 -1.9768835 -1.9755188 -1.9755188 -1.9744513 -1.9744513 -1.9728939 -1.9728939 -0.1707609 -0.1707609 -0.0030103 -0.0030103 0.2029529 0.2029529 0.3202341 0.3202341 0.4293072 0.4293072 0.4354262 0.4354262 0.4730183 0.4730183 0.5499061 0.5499061 0.5945346 0.5945346 0.6663461 0.6663461 0.7508114 0.7508114 0.8096442 0.8096442 0.8951308 0.8951308 1.0303794 1.0303794 1.2516266 1.2516266 1.3425036 1.3425036 1.4655797 1.4655797 1.5422454 1.5422454 1.5890270 1.5890270 1.7762227 1.7762227 1.8404058 1.8404058 1.9315223 1.9315223 1.9718978 1.9718978 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13626 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851811 -1.9851811 -1.9848160 -1.9848160 -1.9824045 -1.9824045 -1.9797358 -1.9797358 -1.9789386 -1.9789386 -1.9788911 -1.9788911 -1.9768835 -1.9768835 -1.9755185 -1.9755185 -1.9744511 -1.9744511 -1.9728943 -1.9728943 -0.1707215 -0.1707215 -0.0030843 -0.0030843 0.2028520 0.2028520 0.3203877 0.3203877 0.4291980 0.4291980 0.4354271 0.4354271 0.4732665 0.4732665 0.5498448 0.5498448 0.5944629 0.5944629 0.6663479 0.6663479 0.7506345 0.7506345 0.8097458 0.8097458 0.8953548 0.8953548 1.0307257 1.0307257 1.2508464 1.2508464 1.3419404 1.3419404 1.4654446 1.4654446 1.5426100 1.5426100 1.5893096 1.5893096 1.7761126 1.7761126 1.8408213 1.8408213 1.9312237 1.9312237 1.9724105 1.9724105 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13739 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851809 -1.9851809 -1.9848163 -1.9848163 -1.9824046 -1.9824046 -1.9797358 -1.9797358 -1.9789389 -1.9789389 -1.9788912 -1.9788912 -1.9768834 -1.9768834 -1.9755182 -1.9755182 -1.9744509 -1.9744509 -1.9728948 -1.9728948 -0.1706818 -0.1706818 -0.0031588 -0.0031588 0.2027509 0.2027509 0.3205421 0.3205421 0.4290882 0.4290882 0.4354284 0.4354284 0.4735157 0.4735157 0.5497833 0.5497833 0.5943909 0.5943909 0.6663497 0.6663497 0.7504570 0.7504570 0.8098469 0.8098469 0.8955809 0.8955809 1.0310745 1.0310745 1.2500667 1.2500667 1.3413741 1.3413741 1.4652974 1.4652974 1.5429788 1.5429788 1.5895981 1.5895981 1.7760049 1.7760049 1.8412374 1.8412374 1.9309164 1.9309164 1.9729341 1.9729341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13851 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851808 -1.9851808 -1.9848166 -1.9848166 -1.9824046 -1.9824046 -1.9797357 -1.9797357 -1.9789391 -1.9789391 -1.9788912 -1.9788912 -1.9768834 -1.9768834 -1.9755179 -1.9755179 -1.9744507 -1.9744507 -1.9728952 -1.9728952 -0.1706418 -0.1706418 -0.0032339 -0.0032339 0.2026495 0.2026495 0.3206971 0.3206971 0.4289780 0.4289780 0.4354301 0.4354301 0.4737658 0.4737658 0.5497216 0.5497216 0.5943186 0.5943186 0.6663516 0.6663516 0.7502789 0.7502789 0.8099474 0.8099474 0.8958091 0.8958091 1.0314258 1.0314258 1.2492873 1.2492873 1.3408046 1.3408046 1.4651381 1.4651381 1.5433514 1.5433514 1.5898927 1.5898927 1.7758999 1.7758999 1.8416541 1.8416541 1.9306011 1.9306011 1.9734680 1.9734680 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13964 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851806 -1.9851806 -1.9848169 -1.9848169 -1.9824047 -1.9824047 -1.9797357 -1.9797357 -1.9789394 -1.9789394 -1.9788912 -1.9788912 -1.9768833 -1.9768833 -1.9755176 -1.9755176 -1.9744504 -1.9744504 -1.9728957 -1.9728957 -0.1706016 -0.1706016 -0.0033094 -0.0033094 0.2025478 0.2025478 0.3208528 0.3208528 0.4288673 0.4288673 0.4354322 0.4354322 0.4740168 0.4740168 0.5496597 0.5496597 0.5942458 0.5942458 0.6663534 0.6663534 0.7501004 0.7501004 0.8100473 0.8100473 0.8960396 0.8960396 1.0317795 1.0317795 1.2485085 1.2485085 1.3402319 1.3402319 1.4649669 1.4649669 1.5437275 1.5437275 1.5901933 1.5901933 1.7757974 1.7757974 1.8420712 1.8420712 1.9302784 1.9302784 1.9740116 1.9740116 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14077 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851804 -1.9851804 -1.9848173 -1.9848173 -1.9824047 -1.9824047 -1.9797357 -1.9797357 -1.9789396 -1.9789396 -1.9788913 -1.9788913 -1.9768832 -1.9768832 -1.9755173 -1.9755173 -1.9744502 -1.9744502 -1.9728961 -1.9728961 -0.1705611 -0.1705611 -0.0033853 -0.0033853 0.2024459 0.2024459 0.3210091 0.3210091 0.4287561 0.4287561 0.4354347 0.4354347 0.4742687 0.4742687 0.5495977 0.5495977 0.5941727 0.5941727 0.6663553 0.6663553 0.7499214 0.7499214 0.8101467 0.8101467 0.8962722 0.8962722 1.0321356 1.0321356 1.2477301 1.2477301 1.3396562 1.3396562 1.4647840 1.4647840 1.5441067 1.5441067 1.5905003 1.5905003 1.7756977 1.7756977 1.8424887 1.8424887 1.9299489 1.9299489 1.9745642 1.9745642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14189 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851802 -1.9851802 -1.9848176 -1.9848176 -1.9824048 -1.9824048 -1.9797357 -1.9797357 -1.9789399 -1.9789399 -1.9788913 -1.9788913 -1.9768832 -1.9768832 -1.9755170 -1.9755170 -1.9744500 -1.9744500 -1.9728966 -1.9728966 -0.1705204 -0.1705204 -0.0034618 -0.0034618 0.2023438 0.2023438 0.3211662 0.3211662 0.4286446 0.4286446 0.4354376 0.4354376 0.4745214 0.4745214 0.5495354 0.5495354 0.5940992 0.5940992 0.6663572 0.6663572 0.7497419 0.7497419 0.8102454 0.8102454 0.8965071 0.8965071 1.0324942 1.0324942 1.2469523 1.2469523 1.3390775 1.3390775 1.4645895 1.4645895 1.5444888 1.5444888 1.5908136 1.5908136 1.7756006 1.7756006 1.8429065 1.8429065 1.9296132 1.9296132 1.9751253 1.9751253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14302 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851801 -1.9851801 -1.9848179 -1.9848179 -1.9824048 -1.9824048 -1.9797356 -1.9797356 -1.9789402 -1.9789402 -1.9788913 -1.9788913 -1.9768831 -1.9768831 -1.9755167 -1.9755167 -1.9744497 -1.9744497 -1.9728970 -1.9728970 -0.1704793 -0.1704793 -0.0035388 -0.0035388 0.2022414 0.2022414 0.3213239 0.3213239 0.4285326 0.4285326 0.4354408 0.4354408 0.4747751 0.4747751 0.5494731 0.5494731 0.5940254 0.5940254 0.6663591 0.6663591 0.7495619 0.7495619 0.8103436 0.8103436 0.8967441 0.8967441 1.0328552 1.0328552 1.2461750 1.2461750 1.3384957 1.3384957 1.4643837 1.4643837 1.5448734 1.5448734 1.5911333 1.5911333 1.7755063 1.7755063 1.8433243 1.8433243 1.9292717 1.9292717 1.9756943 1.9756943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14414 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851799 -1.9851799 -1.9848182 -1.9848182 -1.9824048 -1.9824048 -1.9797356 -1.9797356 -1.9789404 -1.9789404 -1.9788913 -1.9788913 -1.9768831 -1.9768831 -1.9755164 -1.9755164 -1.9744495 -1.9744495 -1.9728975 -1.9728975 -0.1704380 -0.1704380 -0.0036162 -0.0036162 0.2021388 0.2021388 0.3214822 0.3214822 0.4284202 0.4284202 0.4354444 0.4354444 0.4750296 0.4750296 0.5494105 0.5494105 0.5939512 0.5939512 0.6663610 0.6663610 0.7493814 0.7493814 0.8104411 0.8104411 0.8969833 0.8969833 1.0332186 1.0332186 1.2453984 1.2453984 1.3379110 1.3379110 1.4641667 1.4641667 1.5452602 1.5452602 1.5914597 1.5914597 1.7754148 1.7754148 1.8437421 1.8437421 1.9289251 1.9289251 1.9762707 1.9762707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14527 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851797 -1.9851797 -1.9848185 -1.9848185 -1.9824049 -1.9824049 -1.9797356 -1.9797356 -1.9789407 -1.9789407 -1.9788914 -1.9788914 -1.9768830 -1.9768830 -1.9755161 -1.9755161 -1.9744492 -1.9744492 -1.9728980 -1.9728980 -0.1703965 -0.1703965 -0.0036941 -0.0036941 0.2020360 0.2020360 0.3216412 0.3216412 0.4283074 0.4283074 0.4354483 0.4354483 0.4752849 0.4752849 0.5493478 0.5493478 0.5938767 0.5938767 0.6663630 0.6663630 0.7492004 0.7492004 0.8105381 0.8105381 0.8972246 0.8972246 1.0335845 1.0335845 1.2446223 1.2446223 1.3373234 1.3373234 1.4639387 1.4639387 1.5456489 1.5456489 1.5917927 1.5917927 1.7753262 1.7753262 1.8441598 1.8441598 1.9285738 1.9285738 1.9768540 1.9768540 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14640 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488870 -3.2488870 -3.2392534 -3.2392534 -3.2138483 -3.2138483 -1.9851795 -1.9851795 -1.9848188 -1.9848188 -1.9824049 -1.9824049 -1.9797355 -1.9797355 -1.9789410 -1.9789410 -1.9788914 -1.9788914 -1.9768829 -1.9768829 -1.9755158 -1.9755158 -1.9744490 -1.9744490 -1.9728984 -1.9728984 -0.1703547 -0.1703547 -0.0037725 -0.0037725 0.2019330 0.2019330 0.3218008 0.3218008 0.4281942 0.4281942 0.4354525 0.4354525 0.4755412 0.4755412 0.5492850 0.5492850 0.5938018 0.5938018 0.6663650 0.6663650 0.7490190 0.7490190 0.8106344 0.8106344 0.8974682 0.8974682 1.0339527 1.0339527 1.2438469 1.2438469 1.3367328 1.3367328 1.4636998 1.4636998 1.5460392 1.5460392 1.5921325 1.5921325 1.7752404 1.7752404 1.8445773 1.8445773 1.9282182 1.9282182 1.9774437 1.9774437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4046.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14752 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138477 -3.2138477 -1.9851784 -1.9851784 -1.9848188 -1.9848188 -1.9824038 -1.9824038 -1.9797353 -1.9797353 -1.9789372 -1.9789372 -1.9788828 -1.9788828 -1.9768789 -1.9768789 -1.9755120 -1.9755120 -1.9744389 -1.9744389 -1.9728978 -1.9728978 -0.1703125 -0.1703125 -0.0038513 -0.0038513 0.2018298 0.2018298 0.3219618 0.3219618 0.4280807 0.4280807 0.4354570 0.4354570 0.4757988 0.4757988 0.5492252 0.5492252 0.5937294 0.5937294 0.6663670 0.6663670 0.7488381 0.7488381 0.8107301 0.8107301 0.8977144 0.8977144 1.0343236 1.0343236 1.2430768 1.2430768 1.3361398 1.3361398 1.4634504 1.4634504 1.5464309 1.5464309 1.5924793 1.5924793 1.7751584 1.7751584 1.8449958 1.8449958 1.9278588 1.9278588 1.9780401 1.9780401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14865 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138477 -3.2138477 -1.9851782 -1.9851782 -1.9848191 -1.9848191 -1.9824038 -1.9824038 -1.9797352 -1.9797352 -1.9789375 -1.9789375 -1.9788829 -1.9788829 -1.9768789 -1.9768789 -1.9755117 -1.9755117 -1.9744387 -1.9744387 -1.9728983 -1.9728983 -0.1702702 -0.1702702 -0.0039306 -0.0039306 0.2017265 0.2017265 0.3221227 0.3221227 0.4279668 0.4279668 0.4354618 0.4354618 0.4760567 0.4760567 0.5491621 0.5491621 0.5936539 0.5936539 0.6663690 0.6663690 0.7486557 0.7486557 0.8108251 0.8108251 0.8979623 0.8979623 1.0346966 1.0346966 1.2423028 1.2423028 1.3355436 1.3355436 1.4631904 1.4631904 1.5468233 1.5468233 1.5928330 1.5928330 1.7750786 1.7750786 1.8454124 1.8454124 1.9274960 1.9274960 1.9786414 1.9786414 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14977 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138477 -3.2138477 -1.9851780 -1.9851780 -1.9848194 -1.9848194 -1.9824039 -1.9824039 -1.9797352 -1.9797352 -1.9789378 -1.9789378 -1.9788829 -1.9788829 -1.9768789 -1.9768789 -1.9755114 -1.9755114 -1.9744384 -1.9744384 -1.9728987 -1.9728987 -0.1702276 -0.1702276 -0.0040104 -0.0040104 0.2016229 0.2016229 0.3222841 0.3222841 0.4278525 0.4278525 0.4354669 0.4354669 0.4763154 0.4763154 0.5490989 0.5490989 0.5935780 0.5935780 0.6663710 0.6663710 0.7484729 0.7484729 0.8109195 0.8109195 0.8982124 0.8982124 1.0350720 1.0350720 1.2415295 1.2415295 1.3349447 1.3349447 1.4629200 1.4629200 1.5472164 1.5472164 1.5931938 1.5931938 1.7750018 1.7750018 1.8458283 1.8458283 1.9271302 1.9271302 1.9792479 1.9792479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15090 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138477 -3.2138477 -1.9851778 -1.9851778 -1.9848197 -1.9848197 -1.9824039 -1.9824039 -1.9797352 -1.9797352 -1.9789381 -1.9789381 -1.9788829 -1.9788829 -1.9768788 -1.9768788 -1.9755111 -1.9755111 -1.9744382 -1.9744382 -1.9728992 -1.9728992 -0.1701847 -0.1701847 -0.0040906 -0.0040906 0.2015191 0.2015191 0.3224462 0.3224462 0.4277379 0.4277379 0.4354722 0.4354722 0.4765750 0.4765750 0.5490356 0.5490356 0.5935019 0.5935019 0.6663731 0.6663731 0.7482896 0.7482896 0.8110133 0.8110133 0.8984647 0.8984647 1.0354498 1.0354498 1.2407570 1.2407570 1.3343430 1.3343430 1.4626396 1.4626396 1.5476097 1.5476097 1.5935618 1.5935618 1.7749281 1.7749281 1.8462435 1.8462435 1.9267618 1.9267618 1.9798593 1.9798593 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15203 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851776 -1.9851776 -1.9848201 -1.9848201 -1.9824039 -1.9824039 -1.9797351 -1.9797351 -1.9789384 -1.9789384 -1.9788829 -1.9788829 -1.9768788 -1.9768788 -1.9755107 -1.9755107 -1.9744380 -1.9744380 -1.9728997 -1.9728997 -0.1701416 -0.1701416 -0.0041713 -0.0041713 0.2014152 0.2014152 0.3226088 0.3226088 0.4276230 0.4276230 0.4354777 0.4354777 0.4768354 0.4768354 0.5489722 0.5489722 0.5934254 0.5934254 0.6663751 0.6663751 0.7481058 0.7481058 0.8111064 0.8111064 0.8987191 0.8987191 1.0358299 1.0358299 1.2399852 1.2399852 1.3337386 1.3337386 1.4623492 1.4623492 1.5480031 1.5480031 1.5939371 1.5939371 1.7748575 1.7748575 1.8466579 1.8466579 1.9263911 1.9263911 1.9804751 1.9804751 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15315 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851774 -1.9851774 -1.9848204 -1.9848204 -1.9824040 -1.9824040 -1.9797351 -1.9797351 -1.9789387 -1.9789387 -1.9788830 -1.9788830 -1.9768788 -1.9768788 -1.9755104 -1.9755104 -1.9744377 -1.9744377 -1.9729002 -1.9729002 -0.1700982 -0.1700982 -0.0042524 -0.0042524 0.2013112 0.2013112 0.3227720 0.3227720 0.4275078 0.4275078 0.4354836 0.4354836 0.4770966 0.4770966 0.5489087 0.5489087 0.5933487 0.5933487 0.6663771 0.6663771 0.7479216 0.7479216 0.8111988 0.8111988 0.8989757 0.8989757 1.0362124 1.0362124 1.2392143 1.2392143 1.3331315 1.3331315 1.4620491 1.4620491 1.5483961 1.5483961 1.5943197 1.5943197 1.7747901 1.7747901 1.8470712 1.8470712 1.9260184 1.9260184 1.9810951 1.9810951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15428 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851773 -1.9851773 -1.9848207 -1.9848207 -1.9824040 -1.9824040 -1.9797351 -1.9797351 -1.9789390 -1.9789390 -1.9788830 -1.9788830 -1.9768787 -1.9768787 -1.9755101 -1.9755101 -1.9744375 -1.9744375 -1.9729006 -1.9729006 -0.1700546 -0.1700546 -0.0043340 -0.0043340 0.2012070 0.2012070 0.3229358 0.3229358 0.4273922 0.4273922 0.4354896 0.4354896 0.4773586 0.4773586 0.5488451 0.5488451 0.5932716 0.5932716 0.6663792 0.6663792 0.7477369 0.7477369 0.8112905 0.8112905 0.8992346 0.8992346 1.0365972 1.0365972 1.2384442 1.2384442 1.3325218 1.3325218 1.4617394 1.4617394 1.5487886 1.5487886 1.5947098 1.5947098 1.7747259 1.7747259 1.8474833 1.8474833 1.9256441 1.9256441 1.9817189 1.9817189 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15541 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851771 -1.9851771 -1.9848210 -1.9848210 -1.9824041 -1.9824041 -1.9797350 -1.9797350 -1.9789393 -1.9789393 -1.9788830 -1.9788830 -1.9768787 -1.9768787 -1.9755098 -1.9755098 -1.9744372 -1.9744372 -1.9729011 -1.9729011 -0.1700107 -0.1700107 -0.0044160 -0.0044160 0.2011026 0.2011026 0.3231002 0.3231002 0.4272764 0.4272764 0.4354958 0.4354958 0.4776214 0.4776214 0.5487815 0.5487815 0.5931943 0.5931943 0.6663813 0.6663813 0.7475518 0.7475518 0.8113816 0.8113816 0.8994955 0.8994955 1.0369844 1.0369844 1.2376750 1.2376750 1.3319095 1.3319095 1.4614203 1.4614203 1.5491802 1.5491802 1.5951074 1.5951074 1.7746649 1.7746649 1.8478942 1.8478942 1.9252684 1.9252684 1.9823463 1.9823463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15653 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851769 -1.9851769 -1.9848214 -1.9848214 -1.9824041 -1.9824041 -1.9797350 -1.9797350 -1.9789396 -1.9789396 -1.9788830 -1.9788830 -1.9768787 -1.9768787 -1.9755094 -1.9755094 -1.9744369 -1.9744369 -1.9729016 -1.9729016 -0.1699666 -0.1699666 -0.0044984 -0.0044984 0.2009981 0.2009981 0.3232651 0.3232651 0.4271602 0.4271602 0.4355023 0.4355023 0.4778850 0.4778850 0.5487178 0.5487178 0.5931167 0.5931167 0.6663834 0.6663834 0.7473662 0.7473662 0.8114719 0.8114719 0.8997587 0.8997587 1.0373738 1.0373738 1.2369066 1.2369066 1.3312946 1.3312946 1.4610919 1.4610919 1.5495706 1.5495706 1.5955126 1.5955126 1.7746071 1.7746071 1.8483037 1.8483037 1.9248918 1.9248918 1.9829770 1.9829770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15766 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851767 -1.9851767 -1.9848217 -1.9848217 -1.9824041 -1.9824041 -1.9797350 -1.9797350 -1.9789399 -1.9789399 -1.9788831 -1.9788831 -1.9768786 -1.9768786 -1.9755091 -1.9755091 -1.9744367 -1.9744367 -1.9729021 -1.9729021 -0.1699222 -0.1699222 -0.0045813 -0.0045813 0.2008935 0.2008935 0.3234306 0.3234306 0.4270438 0.4270438 0.4355090 0.4355090 0.4781493 0.4781493 0.5486540 0.5486540 0.5930388 0.5930388 0.6663855 0.6663855 0.7471802 0.7471802 0.8115616 0.8115616 0.9000240 0.9000240 1.0377657 1.0377657 1.2361392 1.2361392 1.3306773 1.3306773 1.4607545 1.4607545 1.5499597 1.5499597 1.5959255 1.5959255 1.7745527 1.7745527 1.8487116 1.8487116 1.9245144 1.9245144 1.9836107 1.9836107 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15878 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851765 -1.9851765 -1.9848220 -1.9848220 -1.9824042 -1.9824042 -1.9797349 -1.9797349 -1.9789402 -1.9789402 -1.9788831 -1.9788831 -1.9768786 -1.9768786 -1.9755088 -1.9755088 -1.9744364 -1.9744364 -1.9729025 -1.9729025 -0.1698776 -0.1698776 -0.0046647 -0.0046647 0.2007888 0.2007888 0.3235966 0.3235966 0.4269271 0.4269271 0.4355158 0.4355158 0.4784144 0.4784144 0.5485902 0.5485902 0.5929606 0.5929606 0.6663876 0.6663876 0.7469938 0.7469938 0.8116506 0.8116506 0.9002915 0.9002915 1.0381598 1.0381598 1.2353727 1.2353727 1.3300574 1.3300574 1.4604082 1.4604082 1.5503471 1.5503471 1.5963460 1.5963460 1.7745017 1.7745017 1.8491178 1.8491178 1.9241365 1.9241365 1.9842471 1.9842471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15991 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851763 -1.9851763 -1.9848224 -1.9848224 -1.9824042 -1.9824042 -1.9797349 -1.9797349 -1.9789405 -1.9789405 -1.9788831 -1.9788831 -1.9768785 -1.9768785 -1.9755085 -1.9755085 -1.9744362 -1.9744362 -1.9729030 -1.9729030 -0.1698327 -0.1698327 -0.0047484 -0.0047484 0.2006840 0.2006840 0.3237631 0.3237631 0.4268100 0.4268100 0.4355229 0.4355229 0.4786803 0.4786803 0.5485263 0.5485263 0.5928822 0.5928822 0.6663897 0.6663897 0.7468069 0.7468069 0.8117389 0.8117389 0.9005612 0.9005612 1.0385562 1.0385562 1.2346072 1.2346072 1.3294351 1.3294351 1.4600532 1.4600532 1.5507325 1.5507325 1.5967743 1.5967743 1.7744540 1.7744540 1.8495222 1.8495222 1.9237585 1.9237585 1.9848861 1.9848861 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16104 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851761 -1.9851761 -1.9848227 -1.9848227 -1.9824043 -1.9824043 -1.9797348 -1.9797348 -1.9789408 -1.9789408 -1.9788831 -1.9788831 -1.9768785 -1.9768785 -1.9755081 -1.9755081 -1.9744359 -1.9744359 -1.9729035 -1.9729035 -0.1697876 -0.1697876 -0.0048326 -0.0048326 0.2005791 0.2005791 0.3239301 0.3239301 0.4266928 0.4266928 0.4355301 0.4355301 0.4789470 0.4789470 0.5484624 0.5484624 0.5928035 0.5928035 0.6663918 0.6663918 0.7466196 0.7466196 0.8118265 0.8118265 0.9008330 0.9008330 1.0389549 1.0389549 1.2338426 1.2338426 1.3288103 1.3288103 1.4596896 1.4596896 1.5511158 1.5511158 1.5972105 1.5972105 1.7744097 1.7744097 1.8499246 1.8499246 1.9233804 1.9233804 1.9855274 1.9855274 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16216 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851759 -1.9851759 -1.9848230 -1.9848230 -1.9824043 -1.9824043 -1.9797348 -1.9797348 -1.9789410 -1.9789410 -1.9788831 -1.9788831 -1.9768784 -1.9768784 -1.9755078 -1.9755078 -1.9744356 -1.9744356 -1.9729040 -1.9729040 -0.1697423 -0.1697423 -0.0049172 -0.0049172 0.2004741 0.2004741 0.3240977 0.3240977 0.4265752 0.4265752 0.4355375 0.4355375 0.4792143 0.4792143 0.5483985 0.5483985 0.5927246 0.5927246 0.6663940 0.6663940 0.7464319 0.7464319 0.8119134 0.8119134 0.9011070 0.9011070 1.0393559 1.0393559 1.2330791 1.2330791 1.3281832 1.3281832 1.4593177 1.4593177 1.5514966 1.5514966 1.5976545 1.5976545 1.7743689 1.7743689 1.8503248 1.8503248 1.9230027 1.9230027 1.9861707 1.9861707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4046.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16329 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851757 -1.9851757 -1.9848234 -1.9848234 -1.9824043 -1.9824043 -1.9797347 -1.9797347 -1.9789413 -1.9789413 -1.9788832 -1.9788832 -1.9768784 -1.9768784 -1.9755074 -1.9755074 -1.9744354 -1.9744354 -1.9729045 -1.9729045 -0.1696967 -0.1696967 -0.0050023 -0.0050023 0.2003690 0.2003690 0.3242658 0.3242658 0.4264574 0.4264574 0.4355451 0.4355451 0.4794825 0.4794825 0.5483345 0.5483345 0.5926454 0.5926454 0.6663962 0.6663962 0.7462438 0.7462438 0.8119996 0.8119996 0.9013832 0.9013832 1.0397592 1.0397592 1.2323165 1.2323165 1.3275537 1.3275537 1.4589375 1.4589375 1.5518749 1.5518749 1.5981063 1.5981063 1.7743316 1.7743316 1.8507228 1.8507228 1.9226255 1.9226255 1.9868160 1.9868160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16441 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851755 -1.9851755 -1.9848237 -1.9848237 -1.9824044 -1.9824044 -1.9797347 -1.9797347 -1.9789416 -1.9789416 -1.9788832 -1.9788832 -1.9768784 -1.9768784 -1.9755071 -1.9755071 -1.9744351 -1.9744351 -1.9729050 -1.9729050 -0.1696508 -0.1696508 -0.0050877 -0.0050877 0.2002639 0.2002639 0.3244344 0.3244344 0.4263393 0.4263393 0.4355528 0.4355528 0.4797513 0.4797513 0.5482706 0.5482706 0.5925660 0.5925660 0.6663983 0.6663983 0.7460552 0.7460552 0.8120850 0.8120850 0.9016615 0.9016615 1.0401647 1.0401647 1.2315551 1.2315551 1.3269218 1.3269218 1.4585492 1.4585492 1.5522503 1.5522503 1.5985661 1.5985661 1.7742978 1.7742978 1.8511183 1.8511183 1.9222491 1.9222491 1.9874629 1.9874629 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16554 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851753 -1.9851753 -1.9848240 -1.9848240 -1.9824044 -1.9824044 -1.9797346 -1.9797346 -1.9789419 -1.9789419 -1.9788832 -1.9788832 -1.9768783 -1.9768783 -1.9755068 -1.9755068 -1.9744348 -1.9744348 -1.9729054 -1.9729054 -0.1696048 -0.1696048 -0.0051736 -0.0051736 0.2001586 0.2001586 0.3246034 0.3246034 0.4262209 0.4262209 0.4355607 0.4355607 0.4800208 0.4800208 0.5482066 0.5482066 0.5924864 0.5924864 0.6664005 0.6664005 0.7458662 0.7458662 0.8121698 0.8121698 0.9019419 0.9019419 1.0405725 1.0405725 1.2307947 1.2307947 1.3262877 1.3262877 1.4581530 1.4581530 1.5526227 1.5526227 1.5990338 1.5990338 1.7742675 1.7742675 1.8515113 1.8515113 1.9218737 1.9218737 1.9881114 1.9881114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4046.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16667 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851751 -1.9851751 -1.9848244 -1.9848244 -1.9824045 -1.9824045 -1.9797346 -1.9797346 -1.9789422 -1.9789422 -1.9788832 -1.9788832 -1.9768783 -1.9768783 -1.9755064 -1.9755064 -1.9744346 -1.9744346 -1.9729059 -1.9729059 -0.1695585 -0.1695585 -0.0052599 -0.0052599 0.2000533 0.2000533 0.3247730 0.3247730 0.4261023 0.4261023 0.4355687 0.4355687 0.4802911 0.4802911 0.5481427 0.5481427 0.5924065 0.5924065 0.6664027 0.6664027 0.7456767 0.7456767 0.8122538 0.8122538 0.9022245 0.9022245 1.0409826 1.0409826 1.2300354 1.2300354 1.3256514 1.3256514 1.4577491 1.4577491 1.5529918 1.5529918 1.5995095 1.5995095 1.7742409 1.7742409 1.8519014 1.8519014 1.9214995 1.9214995 1.9887612 1.9887612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16779 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851749 -1.9851749 -1.9848247 -1.9848247 -1.9824045 -1.9824045 -1.9797345 -1.9797345 -1.9789425 -1.9789425 -1.9788833 -1.9788833 -1.9768782 -1.9768782 -1.9755061 -1.9755061 -1.9744343 -1.9744343 -1.9729064 -1.9729064 -0.1695119 -0.1695119 -0.0053465 -0.0053465 0.1999480 0.1999480 0.3249430 0.3249430 0.4259834 0.4259834 0.4355769 0.4355769 0.4805621 0.4805621 0.5480788 0.5480788 0.5923264 0.5923264 0.6664049 0.6664049 0.7454869 0.7454869 0.8123371 0.8123371 0.9025092 0.9025092 1.0413949 1.0413949 1.2292772 1.2292772 1.3250128 1.3250128 1.4573376 1.4573376 1.5533576 1.5533576 1.5999930 1.5999930 1.7742179 1.7742179 1.8522887 1.8522887 1.9211267 1.9211267 1.9894122 1.9894122 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16892 0.50000 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138478 -3.2138478 -1.9851747 -1.9851747 -1.9848250 -1.9848250 -1.9824045 -1.9824045 -1.9797345 -1.9797345 -1.9789428 -1.9789428 -1.9788833 -1.9788833 -1.9768782 -1.9768782 -1.9755057 -1.9755057 -1.9744340 -1.9744340 -1.9729069 -1.9729069 -0.1694652 -0.1694652 -0.0054336 -0.0054336 0.1998426 0.1998426 0.3251135 0.3251135 0.4258643 0.4258643 0.4355852 0.4355852 0.4808337 0.4808337 0.5480149 0.5480149 0.5922461 0.5922461 0.6664071 0.6664071 0.7452966 0.7452966 0.8124197 0.8124197 0.9027961 0.9027961 1.0418094 1.0418094 1.2285201 1.2285201 1.3243720 1.3243720 1.4569185 1.4569185 1.5537197 1.5537197 1.6004845 1.6004845 1.7741985 1.7741985 1.8526729 1.8526729 1.9207556 1.9207556 1.9900642 1.9900642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17005 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851551 -1.9851551 -1.9848147 -1.9848147 -1.9824038 -1.9824038 -1.9797312 -1.9797312 -1.9789336 -1.9789336 -1.9788741 -1.9788741 -1.9768766 -1.9768766 -1.9754835 -1.9754835 -1.9744336 -1.9744336 -1.9728840 -1.9728840 -0.1694181 -0.1694181 -0.0055210 -0.0055210 0.1997373 0.1997373 0.3252848 0.3252848 0.4257449 0.4257449 0.4355946 0.4355946 0.4811066 0.4811066 0.5479531 0.5479531 0.5921667 0.5921667 0.6664111 0.6664111 0.7451096 0.7451096 0.8125022 0.8125022 0.9030868 0.9030868 1.0422270 1.0422270 1.2277645 1.2277645 1.3237293 1.3237293 1.4564932 1.4564932 1.5540786 1.5540786 1.6009857 1.6009857 1.7741837 1.7741837 1.8530576 1.8530576 1.9203865 1.9203865 1.9907173 1.9907173 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17117 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851549 -1.9851549 -1.9848151 -1.9848151 -1.9824038 -1.9824038 -1.9797311 -1.9797311 -1.9789339 -1.9789339 -1.9788742 -1.9788742 -1.9768765 -1.9768765 -1.9754832 -1.9754832 -1.9744333 -1.9744333 -1.9728846 -1.9728846 -0.1693709 -0.1693709 -0.0056089 -0.0056089 0.1996319 0.1996319 0.3254562 0.3254562 0.4256253 0.4256253 0.4356031 0.4356031 0.4813796 0.4813796 0.5478893 0.5478893 0.5920860 0.5920860 0.6664133 0.6664133 0.7449185 0.7449185 0.8125833 0.8125833 0.9033780 0.9033780 1.0426460 1.0426460 1.2270098 1.2270098 1.3230842 1.3230842 1.4560597 1.4560597 1.5544332 1.5544332 1.6014930 1.6014930 1.7741717 1.7741717 1.8534352 1.8534352 1.9200193 1.9200193 1.9913709 1.9913709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3974.368 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17230 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851547 -1.9851547 -1.9848154 -1.9848154 -1.9824039 -1.9824039 -1.9797311 -1.9797311 -1.9789342 -1.9789342 -1.9788742 -1.9788742 -1.9768765 -1.9768765 -1.9754828 -1.9754828 -1.9744331 -1.9744331 -1.9728851 -1.9728851 -0.1693234 -0.1693234 -0.0056972 -0.0056972 0.1995264 0.1995264 0.3256281 0.3256281 0.4255055 0.4255055 0.4356118 0.4356118 0.4816532 0.4816532 0.5478255 0.5478255 0.5920051 0.5920051 0.6664155 0.6664155 0.7447270 0.7447270 0.8126637 0.8126637 0.9036713 0.9036713 1.0430672 1.0430672 1.2262562 1.2262562 1.3224370 1.3224370 1.4556192 1.4556192 1.5547837 1.5547837 1.6020082 1.6020082 1.7741635 1.7741635 1.8538092 1.8538092 1.9196544 1.9196544 1.9920251 1.9920251 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17342 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851545 -1.9851545 -1.9848158 -1.9848158 -1.9824039 -1.9824039 -1.9797310 -1.9797310 -1.9789345 -1.9789345 -1.9788742 -1.9788742 -1.9768764 -1.9768764 -1.9754825 -1.9754825 -1.9744328 -1.9744328 -1.9728856 -1.9728856 -0.1692757 -0.1692757 -0.0057858 -0.0057858 0.1994209 0.1994209 0.3258004 0.3258004 0.4253854 0.4253854 0.4356206 0.4356206 0.4819275 0.4819275 0.5477618 0.5477618 0.5919241 0.5919241 0.6664178 0.6664178 0.7445351 0.7445351 0.8127433 0.8127433 0.9039666 0.9039666 1.0434906 1.0434906 1.2255039 1.2255039 1.3217877 1.3217877 1.4551718 1.4551718 1.5551301 1.5551301 1.6025311 1.6025311 1.7741591 1.7741591 1.8541794 1.8541794 1.9192920 1.9192920 1.9926798 1.9926798 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7451.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17455 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851544 -1.9851544 -1.9848162 -1.9848162 -1.9824040 -1.9824040 -1.9797310 -1.9797310 -1.9789348 -1.9789348 -1.9788743 -1.9788743 -1.9768764 -1.9768764 -1.9754821 -1.9754821 -1.9744325 -1.9744325 -1.9728862 -1.9728862 -0.1692278 -0.1692278 -0.0058749 -0.0058749 0.1993154 0.1993154 0.3259731 0.3259731 0.4252650 0.4252650 0.4356295 0.4356295 0.4822024 0.4822024 0.5476982 0.5476982 0.5918428 0.5918428 0.6664200 0.6664200 0.7443427 0.7443427 0.8128222 0.8128222 0.9042642 0.9042642 1.0439162 1.0439162 1.2247529 1.2247529 1.3211364 1.3211364 1.4547175 1.4547175 1.5554723 1.5554723 1.6030619 1.6030619 1.7741586 1.7741586 1.8545457 1.8545457 1.9189323 1.9189323 1.9933348 1.9933348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17568 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851542 -1.9851542 -1.9848166 -1.9848166 -1.9824040 -1.9824040 -1.9797309 -1.9797309 -1.9789351 -1.9789351 -1.9788743 -1.9788743 -1.9768763 -1.9768763 -1.9754818 -1.9754818 -1.9744322 -1.9744322 -1.9728867 -1.9728867 -0.1691797 -0.1691797 -0.0059643 -0.0059643 0.1992099 0.1992099 0.3261463 0.3261463 0.4251444 0.4251444 0.4356386 0.4356386 0.4824780 0.4824780 0.5476346 0.5476346 0.5917614 0.5917614 0.6664223 0.6664223 0.7441500 0.7441500 0.8129004 0.8129004 0.9045638 0.9045638 1.0443439 1.0443439 1.2240030 1.2240030 1.3204831 1.3204831 1.4542567 1.4542567 1.5558101 1.5558101 1.6036003 1.6036003 1.7741618 1.7741618 1.8549078 1.8549078 1.9185755 1.9185755 1.9939901 1.9939901 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3974.368 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17680 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851540 -1.9851540 -1.9848169 -1.9848169 -1.9824040 -1.9824040 -1.9797308 -1.9797308 -1.9789354 -1.9789354 -1.9788744 -1.9788744 -1.9768762 -1.9768762 -1.9754815 -1.9754815 -1.9744319 -1.9744319 -1.9728873 -1.9728873 -0.1691314 -0.1691314 -0.0060541 -0.0060541 0.1991044 0.1991044 0.3263199 0.3263199 0.4250236 0.4250236 0.4356477 0.4356477 0.4827541 0.4827541 0.5475712 0.5475712 0.5916799 0.5916799 0.6664246 0.6664246 0.7439569 0.7439569 0.8129778 0.8129778 0.9048655 0.9048655 1.0447739 1.0447739 1.2232545 1.2232545 1.3198278 1.3198278 1.4537893 1.4537893 1.5561434 1.5561434 1.6041464 1.6041464 1.7741690 1.7741690 1.8552657 1.8552657 1.9182217 1.9182217 1.9946454 1.9946454 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7451.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17793 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851538 -1.9851538 -1.9848173 -1.9848173 -1.9824041 -1.9824041 -1.9797308 -1.9797308 -1.9789358 -1.9789358 -1.9788744 -1.9788744 -1.9768762 -1.9768762 -1.9754811 -1.9754811 -1.9744316 -1.9744316 -1.9728878 -1.9728878 -0.1690828 -0.1690828 -0.0061443 -0.0061443 0.1989989 0.1989989 0.3264939 0.3264939 0.4249026 0.4249026 0.4356569 0.4356569 0.4830309 0.4830309 0.5475078 0.5475078 0.5915982 0.5915982 0.6664268 0.6664268 0.7437634 0.7437634 0.8130544 0.8130544 0.9051693 0.9051693 1.0452060 1.0452060 1.2225073 1.2225073 1.3191706 1.3191706 1.4533156 1.4533156 1.5564722 1.5564722 1.6047001 1.6047001 1.7741801 1.7741801 1.8556191 1.8556191 1.9178713 1.9178713 1.9953008 1.9953008 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7451.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17905 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851536 -1.9851536 -1.9848177 -1.9848177 -1.9824041 -1.9824041 -1.9797307 -1.9797307 -1.9789361 -1.9789361 -1.9788745 -1.9788745 -1.9768761 -1.9768761 -1.9754808 -1.9754808 -1.9744314 -1.9744314 -1.9728884 -1.9728884 -0.1690340 -0.1690340 -0.0062348 -0.0062348 0.1988934 0.1988934 0.3266683 0.3266683 0.4247813 0.4247813 0.4356663 0.4356663 0.4833082 0.4833082 0.5474445 0.5474445 0.5915163 0.5915163 0.6664291 0.6664291 0.7435694 0.7435694 0.8131304 0.8131304 0.9054752 0.9054752 1.0456403 1.0456403 1.2217613 1.2217613 1.3185114 1.3185114 1.4528355 1.4528355 1.5567965 1.5567965 1.6052612 1.6052612 1.7741951 1.7741951 1.8559678 1.8559678 1.9175243 1.9175243 1.9959562 1.9959562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18018 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851534 -1.9851534 -1.9848181 -1.9848181 -1.9824042 -1.9824042 -1.9797306 -1.9797306 -1.9789364 -1.9789364 -1.9788745 -1.9788745 -1.9768760 -1.9768760 -1.9754804 -1.9754804 -1.9744311 -1.9744311 -1.9728889 -1.9728889 -0.1689850 -0.1689850 -0.0063257 -0.0063257 0.1987880 0.1987880 0.3268431 0.3268431 0.4246597 0.4246597 0.4356757 0.4356757 0.4835862 0.4835862 0.5473814 0.5473814 0.5914344 0.5914344 0.6664314 0.6664314 0.7433751 0.7433751 0.8132055 0.8132055 0.9057833 0.9057833 1.0460767 1.0460767 1.2210167 1.2210167 1.3178503 1.3178503 1.4523494 1.4523494 1.5571160 1.5571160 1.6058298 1.6058298 1.7742141 1.7742141 1.8563116 1.8563116 1.9171810 1.9171810 1.9966113 1.9966113 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18131 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851532 -1.9851532 -1.9848184 -1.9848184 -1.9824042 -1.9824042 -1.9797306 -1.9797306 -1.9789367 -1.9789367 -1.9788746 -1.9788746 -1.9768760 -1.9768760 -1.9754801 -1.9754801 -1.9744308 -1.9744308 -1.9728894 -1.9728894 -0.1689358 -0.1689358 -0.0064170 -0.0064170 0.1986826 0.1986826 0.3270184 0.3270184 0.4245380 0.4245380 0.4356852 0.4356852 0.4838647 0.4838647 0.5473184 0.5473184 0.5913522 0.5913522 0.6664336 0.6664336 0.7431804 0.7431804 0.8132800 0.8132800 0.9060934 0.9060934 1.0465153 1.0465153 1.2202735 1.2202735 1.3171874 1.3171874 1.4518572 1.4518572 1.5574309 1.5574309 1.6064057 1.6064057 1.7742371 1.7742371 1.8566504 1.8566504 1.9168416 1.9168416 1.9972663 1.9972663 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7451.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18243 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851530 -1.9851530 -1.9848188 -1.9848188 -1.9824042 -1.9824042 -1.9797305 -1.9797305 -1.9789370 -1.9789370 -1.9788746 -1.9788746 -1.9768759 -1.9768759 -1.9754797 -1.9754797 -1.9744305 -1.9744305 -1.9728900 -1.9728900 -0.1688864 -0.1688864 -0.0065086 -0.0065086 0.1985772 0.1985772 0.3271940 0.3271940 0.4244160 0.4244160 0.4356948 0.4356948 0.4841437 0.4841437 0.5472555 0.5472555 0.5912700 0.5912700 0.6664359 0.6664359 0.7429853 0.7429853 0.8133537 0.8133537 0.9064055 0.9064055 1.0469560 1.0469560 1.2195316 1.2195316 1.3165226 1.3165226 1.4513591 1.4513591 1.5577410 1.5577410 1.6069889 1.6069889 1.7742641 1.7742641 1.8569839 1.8569839 1.9165063 1.9165063 1.9979209 1.9979209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7451.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18356 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851528 -1.9851528 -1.9848192 -1.9848192 -1.9824043 -1.9824043 -1.9797304 -1.9797304 -1.9789373 -1.9789373 -1.9788746 -1.9788746 -1.9768758 -1.9768758 -1.9754794 -1.9754794 -1.9744302 -1.9744302 -1.9728905 -1.9728905 -0.1688368 -0.1688368 -0.0066006 -0.0066006 0.1984719 0.1984719 0.3273699 0.3273699 0.4242938 0.4242938 0.4357045 0.4357045 0.4844233 0.4844233 0.5471928 0.5471928 0.5911877 0.5911877 0.6664382 0.6664382 0.7427897 0.7427897 0.8134266 0.8134266 0.9067198 0.9067198 1.0473989 1.0473989 1.2187911 1.2187911 1.3158561 1.3158561 1.4508551 1.4508551 1.5580463 1.5580463 1.6075791 1.6075791 1.7742951 1.7742951 1.8573119 1.8573119 1.9161753 1.9161753 1.9985750 1.9985750 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7451.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3974.368 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18468 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851526 -1.9851526 -1.9848196 -1.9848196 -1.9824043 -1.9824043 -1.9797304 -1.9797304 -1.9789376 -1.9789376 -1.9788747 -1.9788747 -1.9768757 -1.9768757 -1.9754790 -1.9754790 -1.9744299 -1.9744299 -1.9728911 -1.9728911 -0.1687869 -0.1687869 -0.0066929 -0.0066929 0.1983666 0.1983666 0.3275463 0.3275463 0.4241714 0.4241714 0.4357143 0.4357143 0.4847034 0.4847034 0.5471302 0.5471302 0.5911052 0.5911052 0.6664405 0.6664405 0.7425938 0.7425938 0.8134988 0.8134988 0.9070361 0.9070361 1.0478439 1.0478439 1.2180520 1.2180520 1.3151877 1.3151877 1.4503455 1.4503455 1.5583468 1.5583468 1.6081764 1.6081764 1.7743303 1.7743303 1.8576343 1.8576343 1.9158488 1.9158488 1.9992288 1.9992288 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18581 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851524 -1.9851524 -1.9848200 -1.9848200 -1.9824044 -1.9824044 -1.9797303 -1.9797303 -1.9789379 -1.9789379 -1.9788747 -1.9788747 -1.9768757 -1.9768757 -1.9754787 -1.9754787 -1.9744296 -1.9744296 -1.9728916 -1.9728916 -0.1687369 -0.1687369 -0.0067856 -0.0067856 0.1982614 0.1982614 0.3277230 0.3277230 0.4240487 0.4240487 0.4357241 0.4357241 0.4849840 0.4849840 0.5470678 0.5470678 0.5910226 0.5910226 0.6664428 0.6664428 0.7423975 0.7423975 0.8135703 0.8135703 0.9073545 0.9073545 1.0482910 1.0482910 1.2173143 1.2173143 1.3145176 1.3145176 1.4498303 1.4498303 1.5586425 1.5586425 1.6087806 1.6087806 1.7743696 1.7743696 1.8579508 1.8579508 1.9155270 1.9155270 1.9998819 1.9998819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7451.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3613.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18694 0.50000 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392529 -3.2392529 -3.2138474 -3.2138474 -1.9851522 -1.9851522 -1.9848203 -1.9848203 -1.9824044 -1.9824044 -1.9797302 -1.9797302 -1.9789382 -1.9789382 -1.9788748 -1.9788748 -1.9768756 -1.9768756 -1.9754783 -1.9754783 -1.9744293 -1.9744293 -1.9728922 -1.9728922 -0.1686867 -0.1686867 -0.0068786 -0.0068786 0.1981562 0.1981562 0.3279001 0.3279001 0.4239258 0.4239258 0.4357341 0.4357341 0.4852652 0.4852652 0.5470055 0.5470055 0.5909400 0.5909400 0.6664451 0.6664451 0.7422008 0.7422008 0.8136410 0.8136410 0.9076749 0.9076749 1.0487401 1.0487401 1.2165781 1.2165781 1.3138458 1.3138458 1.4493096 1.4493096 1.5589334 1.5589334 1.6093915 1.6093915 1.7744130 1.7744130 1.8582613 1.8582613 1.9152101 1.9152101 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18806 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851603 -1.9851603 -1.9848387 -1.9848387 -1.9824075 -1.9824075 -1.9797386 -1.9797386 -1.9789396 -1.9789396 -1.9788763 -1.9788763 -1.9768810 -1.9768810 -1.9754909 -1.9754909 -1.9744543 -1.9744543 -1.9729214 -1.9729214 -0.1686363 -0.1686363 -0.0069722 -0.0069722 0.1980509 0.1980509 0.3280775 0.3280775 0.4238021 0.4238021 0.4357421 0.4357421 0.4855458 0.4855458 0.5469403 0.5469403 0.5908556 0.5908556 0.6664448 0.6664448 0.7419994 0.7419994 0.8137097 0.8137097 0.9079962 0.9079962 1.0491906 1.0491906 1.2158424 1.2158424 1.3131719 1.3131719 1.4487828 1.4487828 1.5592188 1.5592188 1.6100078 1.6100078 1.7744588 1.7744588 1.8585614 1.8585614 1.9148918 1.9148918 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4082.427 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18919 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851601 -1.9851601 -1.9848391 -1.9848391 -1.9824076 -1.9824076 -1.9797386 -1.9797386 -1.9789399 -1.9789399 -1.9788764 -1.9788764 -1.9768810 -1.9768810 -1.9754906 -1.9754906 -1.9744540 -1.9744540 -1.9729220 -1.9729220 -0.1685856 -0.1685856 -0.0070659 -0.0070659 0.1979458 0.1979458 0.3282552 0.3282552 0.4236788 0.4236788 0.4357522 0.4357522 0.4858279 0.4858279 0.5468784 0.5468784 0.5907728 0.5907728 0.6664470 0.6664470 0.7418020 0.7418020 0.8137790 0.8137790 0.9083207 0.9083207 1.0496440 1.0496440 1.2151091 1.2151091 1.3124967 1.3124967 1.4482514 1.4482514 1.5595000 1.5595000 1.6106319 1.6106319 1.7745106 1.7745106 1.8588590 1.8588590 1.9145853 1.9145853 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19032 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851599 -1.9851599 -1.9848395 -1.9848395 -1.9824076 -1.9824076 -1.9797385 -1.9797385 -1.9789402 -1.9789402 -1.9788764 -1.9788764 -1.9768810 -1.9768810 -1.9754903 -1.9754903 -1.9744538 -1.9744538 -1.9729226 -1.9729226 -0.1685348 -0.1685348 -0.0071599 -0.0071599 0.1978409 0.1978409 0.3284334 0.3284334 0.4235552 0.4235552 0.4357624 0.4357624 0.4861105 0.4861105 0.5468167 0.5468167 0.5906899 0.5906899 0.6664493 0.6664493 0.7416041 0.7416041 0.8138475 0.8138475 0.9086472 0.9086472 1.0500994 1.0500994 1.2143773 1.2143773 1.3118199 1.3118199 1.4477148 1.4477148 1.5597763 1.5597763 1.6112624 1.6112624 1.7745666 1.7745666 1.8591498 1.8591498 1.9142843 1.9142843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19144 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851596 -1.9851596 -1.9848399 -1.9848399 -1.9824077 -1.9824077 -1.9797385 -1.9797385 -1.9789405 -1.9789405 -1.9788764 -1.9788764 -1.9768809 -1.9768809 -1.9754900 -1.9754900 -1.9744535 -1.9744535 -1.9729232 -1.9729232 -0.1684837 -0.1684837 -0.0072542 -0.0072542 0.1977361 0.1977361 0.3286119 0.3286119 0.4234314 0.4234314 0.4357726 0.4357726 0.4863935 0.4863935 0.5467553 0.5467553 0.5906070 0.5906070 0.6664516 0.6664516 0.7414058 0.7414058 0.8139152 0.8139152 0.9089758 0.9089758 1.0505570 1.0505570 1.2136470 1.2136470 1.3111414 1.3111414 1.4471731 1.4471731 1.5600479 1.5600479 1.6118991 1.6118991 1.7746268 1.7746268 1.8594337 1.8594337 1.9139890 1.9139890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19257 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851594 -1.9851594 -1.9848403 -1.9848403 -1.9824077 -1.9824077 -1.9797385 -1.9797385 -1.9789408 -1.9789408 -1.9788765 -1.9788765 -1.9768809 -1.9768809 -1.9754896 -1.9754896 -1.9744533 -1.9744533 -1.9729238 -1.9729238 -0.1684325 -0.1684325 -0.0073489 -0.0073489 0.1976313 0.1976313 0.3287907 0.3287907 0.4233074 0.4233074 0.4357829 0.4357829 0.4866770 0.4866770 0.5466940 0.5466940 0.5905240 0.5905240 0.6664539 0.6664539 0.7412072 0.7412072 0.8139822 0.8139822 0.9093063 0.9093063 1.0510166 1.0510166 1.2129182 1.2129182 1.3104614 1.3104614 1.4466265 1.4466265 1.5603147 1.5603147 1.6125419 1.6125419 1.7746914 1.7746914 1.8597105 1.8597105 1.9136996 1.9136996 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19369 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851592 -1.9851592 -1.9848407 -1.9848407 -1.9824078 -1.9824078 -1.9797384 -1.9797384 -1.9789411 -1.9789411 -1.9788765 -1.9788765 -1.9768808 -1.9768808 -1.9754893 -1.9754893 -1.9744530 -1.9744530 -1.9729244 -1.9729244 -0.1683811 -0.1683811 -0.0074439 -0.0074439 0.1975267 0.1975267 0.3289698 0.3289698 0.4231832 0.4231832 0.4357932 0.4357932 0.4869608 0.4869608 0.5466331 0.5466331 0.5904410 0.5904410 0.6664562 0.6664562 0.7410081 0.7410081 0.8140485 0.8140485 0.9096389 0.9096389 1.0514782 1.0514782 1.2121909 1.2121909 1.3097798 1.3097798 1.4460749 1.4460749 1.5605767 1.5605767 1.6131906 1.6131906 1.7747602 1.7747602 1.8599800 1.8599800 1.9134164 1.9134164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19482 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851589 -1.9851589 -1.9848411 -1.9848411 -1.9824078 -1.9824078 -1.9797384 -1.9797384 -1.9789414 -1.9789414 -1.9788766 -1.9788766 -1.9768808 -1.9768808 -1.9754890 -1.9754890 -1.9744528 -1.9744528 -1.9729250 -1.9729250 -0.1683295 -0.1683295 -0.0075392 -0.0075392 0.1974221 0.1974221 0.3291493 0.3291493 0.4230587 0.4230587 0.4358036 0.4358036 0.4872451 0.4872451 0.5465723 0.5465723 0.5903579 0.5903579 0.6664585 0.6664585 0.7408087 0.7408087 0.8141141 0.8141141 0.9099735 0.9099735 1.0519419 1.0519419 1.2114652 1.2114652 1.3090967 1.3090967 1.4455184 1.4455184 1.5608341 1.5608341 1.6138452 1.6138452 1.7748334 1.7748334 1.8602418 1.8602418 1.9131394 1.9131394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19595 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851587 -1.9851587 -1.9848415 -1.9848415 -1.9824079 -1.9824079 -1.9797383 -1.9797383 -1.9789417 -1.9789417 -1.9788766 -1.9788766 -1.9768808 -1.9768808 -1.9754886 -1.9754886 -1.9744525 -1.9744525 -1.9729255 -1.9729255 -0.1682777 -0.1682777 -0.0076348 -0.0076348 0.1973177 0.1973177 0.3293290 0.3293290 0.4229340 0.4229340 0.4358141 0.4358141 0.4875298 0.4875298 0.5465119 0.5465119 0.5902749 0.5902749 0.6664608 0.6664608 0.7406089 0.7406089 0.8141789 0.8141789 0.9103101 0.9103101 1.0524076 1.0524076 1.2107411 1.2107411 1.3084121 1.3084121 1.4449573 1.4449573 1.5610867 1.5610867 1.6145054 1.6145054 1.7749109 1.7749109 1.8604959 1.8604959 1.9128689 1.9128689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19707 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851585 -1.9851585 -1.9848419 -1.9848419 -1.9824079 -1.9824079 -1.9797383 -1.9797383 -1.9789420 -1.9789420 -1.9788767 -1.9788767 -1.9768807 -1.9768807 -1.9754883 -1.9754883 -1.9744523 -1.9744523 -1.9729261 -1.9729261 -0.1682257 -0.1682257 -0.0077307 -0.0077307 0.1972133 0.1972133 0.3295091 0.3295091 0.4228091 0.4228091 0.4358246 0.4358246 0.4878149 0.4878149 0.5464517 0.5464517 0.5901918 0.5901918 0.6664630 0.6664630 0.7404087 0.7404087 0.8142429 0.8142429 0.9106486 0.9106486 1.0528754 1.0528754 1.2100185 1.2100185 1.3077260 1.3077260 1.4443914 1.4443914 1.5613347 1.5613347 1.6151711 1.6151711 1.7749928 1.7749928 1.8607420 1.8607420 1.9126051 1.9126051 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19820 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851582 -1.9851582 -1.9848423 -1.9848423 -1.9824080 -1.9824080 -1.9797383 -1.9797383 -1.9789423 -1.9789423 -1.9788767 -1.9788767 -1.9768807 -1.9768807 -1.9754880 -1.9754880 -1.9744520 -1.9744520 -1.9729267 -1.9729267 -0.1681735 -0.1681735 -0.0078269 -0.0078269 0.1971091 0.1971091 0.3296895 0.3296895 0.4226840 0.4226840 0.4358351 0.4358351 0.4881003 0.4881003 0.5463917 0.5463917 0.5901087 0.5901087 0.6664653 0.6664653 0.7402081 0.7402081 0.8143063 0.8143063 0.9109891 0.9109891 1.0533451 1.0533451 1.2092976 1.2092976 1.3070384 1.3070384 1.4438210 1.4438210 1.5615782 1.5615782 1.6158421 1.6158421 1.7750791 1.7750791 1.8609799 1.8609799 1.9123483 1.9123483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19932 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851580 -1.9851580 -1.9848427 -1.9848427 -1.9824080 -1.9824080 -1.9797382 -1.9797382 -1.9789426 -1.9789426 -1.9788768 -1.9788768 -1.9768807 -1.9768807 -1.9754876 -1.9754876 -1.9744518 -1.9744518 -1.9729273 -1.9729273 -0.1681212 -0.1681212 -0.0079234 -0.0079234 0.1970051 0.1970051 0.3298702 0.3298702 0.4225587 0.4225587 0.4358457 0.4358457 0.4883861 0.4883861 0.5463321 0.5463321 0.5900255 0.5900255 0.6664676 0.6664676 0.7400072 0.7400072 0.8143689 0.8143689 0.9113316 0.9113316 1.0538169 1.0538169 1.2085783 1.2085783 1.3063494 1.3063494 1.4432461 1.4432461 1.5618171 1.5618171 1.6165183 1.6165183 1.7751699 1.7751699 1.8612093 1.8612093 1.9120985 1.9120985 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20045 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851577 -1.9851577 -1.9848431 -1.9848431 -1.9824080 -1.9824080 -1.9797382 -1.9797382 -1.9789429 -1.9789429 -1.9788768 -1.9788768 -1.9768806 -1.9768806 -1.9754873 -1.9754873 -1.9744515 -1.9744515 -1.9729279 -1.9729279 -0.1680686 -0.1680686 -0.0080202 -0.0080202 0.1969011 0.1969011 0.3300512 0.3300512 0.4224331 0.4224331 0.4358564 0.4358564 0.4886722 0.4886722 0.5462728 0.5462728 0.5899424 0.5899424 0.6664698 0.6664698 0.7398058 0.7398058 0.8144308 0.8144308 0.9116761 0.9116761 1.0542907 1.0542907 1.2078606 1.2078606 1.3056590 1.3056590 1.4426668 1.4426668 1.5620515 1.5620515 1.6171996 1.6171996 1.7752651 1.7752651 1.8614302 1.8614302 1.9118560 1.9118560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20158 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851575 -1.9851575 -1.9848435 -1.9848435 -1.9824081 -1.9824081 -1.9797381 -1.9797381 -1.9789432 -1.9789432 -1.9788769 -1.9788769 -1.9768806 -1.9768806 -1.9754869 -1.9754869 -1.9744512 -1.9744512 -1.9729285 -1.9729285 -0.1680159 -0.1680159 -0.0081172 -0.0081172 0.1967973 0.1967973 0.3302324 0.3302324 0.4223073 0.4223073 0.4358671 0.4358671 0.4889586 0.4889586 0.5462138 0.5462138 0.5898594 0.5898594 0.6664721 0.6664721 0.7396041 0.7396041 0.8144920 0.8144920 0.9120225 0.9120225 1.0547665 1.0547665 1.2071445 1.2071445 1.3049672 1.3049672 1.4420831 1.4420831 1.5622816 1.5622816 1.6178857 1.6178857 1.7753648 1.7753648 1.8616422 1.8616422 1.9116209 1.9116209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20270 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851573 -1.9851573 -1.9848439 -1.9848439 -1.9824081 -1.9824081 -1.9797381 -1.9797381 -1.9789435 -1.9789435 -1.9788769 -1.9788769 -1.9768805 -1.9768805 -1.9754866 -1.9754866 -1.9744510 -1.9744510 -1.9729291 -1.9729291 -0.1679630 -0.1679630 -0.0082146 -0.0082146 0.1966937 0.1966937 0.3304140 0.3304140 0.4221813 0.4221813 0.4358779 0.4358779 0.4892453 0.4892453 0.5461551 0.5461551 0.5897763 0.5897763 0.6664743 0.6664743 0.7394020 0.7394020 0.8145524 0.8145524 0.9123709 0.9123709 1.0552443 1.0552443 1.2064301 1.2064301 1.3042740 1.3042740 1.4414952 1.4414952 1.5625072 1.5625072 1.6185765 1.6185765 1.7754690 1.7754690 1.8618452 1.8618452 1.9113935 1.9113935 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20383 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851570 -1.9851570 -1.9848443 -1.9848443 -1.9824082 -1.9824082 -1.9797381 -1.9797381 -1.9789438 -1.9789438 -1.9788769 -1.9788769 -1.9768805 -1.9768805 -1.9754863 -1.9754863 -1.9744507 -1.9744507 -1.9729297 -1.9729297 -0.1679100 -0.1679100 -0.0083122 -0.0083122 0.1965902 0.1965902 0.3305958 0.3305958 0.4220550 0.4220550 0.4358887 0.4358887 0.4895323 0.4895323 0.5460968 0.5460968 0.5896933 0.5896933 0.6664766 0.6664766 0.7391995 0.7391995 0.8146121 0.8146121 0.9127211 0.9127211 1.0557241 1.0557241 1.2057174 1.2057174 1.3035796 1.3035796 1.4409030 1.4409030 1.5627285 1.5627285 1.6192718 1.6192718 1.7755778 1.7755778 1.8620390 1.8620390 1.9111739 1.9111739 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20495 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851568 -1.9851568 -1.9848447 -1.9848447 -1.9824082 -1.9824082 -1.9797380 -1.9797380 -1.9789441 -1.9789441 -1.9788770 -1.9788770 -1.9768804 -1.9768804 -1.9754859 -1.9754859 -1.9744505 -1.9744505 -1.9729303 -1.9729303 -0.1678568 -0.1678568 -0.0084102 -0.0084102 0.1964868 0.1964868 0.3307779 0.3307779 0.4219286 0.4219286 0.4358995 0.4358995 0.4898196 0.4898196 0.5460388 0.5460388 0.5896103 0.5896103 0.6664788 0.6664788 0.7389966 0.7389966 0.8146712 0.8146712 0.9130733 0.9130733 1.0562058 1.0562058 1.2050064 1.2050064 1.3028838 1.3028838 1.4403068 1.4403068 1.5629456 1.5629456 1.6199715 1.6199715 1.7756911 1.7756911 1.8622234 1.8622234 1.9109623 1.9109623 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20608 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851565 -1.9851565 -1.9848451 -1.9848451 -1.9824082 -1.9824082 -1.9797380 -1.9797380 -1.9789444 -1.9789444 -1.9788770 -1.9788770 -1.9768804 -1.9768804 -1.9754856 -1.9754856 -1.9744502 -1.9744502 -1.9729309 -1.9729309 -0.1678034 -0.1678034 -0.0085083 -0.0085083 0.1963836 0.1963836 0.3309603 0.3309603 0.4218019 0.4218019 0.4359104 0.4359104 0.4901071 0.4901071 0.5459812 0.5459812 0.5895274 0.5895274 0.6664810 0.6664810 0.7387933 0.7387933 0.8147295 0.8147295 0.9134275 0.9134275 1.0566895 1.0566895 1.2042971 1.2042971 1.3021867 1.3021867 1.4397065 1.4397065 1.5631586 1.5631586 1.6206754 1.6206754 1.7758090 1.7758090 1.8623982 1.8623982 1.9107588 1.9107588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20721 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851563 -1.9851563 -1.9848455 -1.9848455 -1.9824083 -1.9824083 -1.9797379 -1.9797379 -1.9789447 -1.9789447 -1.9788771 -1.9788771 -1.9768804 -1.9768804 -1.9754852 -1.9754852 -1.9744499 -1.9744499 -1.9729314 -1.9729314 -0.1677498 -0.1677498 -0.0086068 -0.0086068 0.1962806 0.1962806 0.3311429 0.3311429 0.4216750 0.4216750 0.4359213 0.4359213 0.4903948 0.4903948 0.5459240 0.5459240 0.5894445 0.5894445 0.6664832 0.6664832 0.7385897 0.7385897 0.8147870 0.8147870 0.9137835 0.9137835 1.0571752 1.0571752 1.2035895 1.2035895 1.3014884 1.3014884 1.4391022 1.4391022 1.5633674 1.5633674 1.6213834 1.6213834 1.7759314 1.7759314 1.8625633 1.8625633 1.9105637 1.9105637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20833 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851560 -1.9851560 -1.9848459 -1.9848459 -1.9824083 -1.9824083 -1.9797379 -1.9797379 -1.9789450 -1.9789450 -1.9788771 -1.9788771 -1.9768803 -1.9768803 -1.9754849 -1.9754849 -1.9744496 -1.9744496 -1.9729320 -1.9729320 -0.1676961 -0.1676961 -0.0087055 -0.0087055 0.1961777 0.1961777 0.3313258 0.3313258 0.4215478 0.4215478 0.4359322 0.4359322 0.4906828 0.4906828 0.5458671 0.5458671 0.5893617 0.5893617 0.6664854 0.6664854 0.7383856 0.7383856 0.8148439 0.8148439 0.9141414 0.9141414 1.0576628 1.0576628 1.2028836 1.2028836 1.3007888 1.3007888 1.4384939 1.4384939 1.5635721 1.5635721 1.6220953 1.6220953 1.7760585 1.7760585 1.8627184 1.8627184 1.9103769 1.9103769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20946 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851558 -1.9851558 -1.9848464 -1.9848464 -1.9824084 -1.9824084 -1.9797378 -1.9797378 -1.9789453 -1.9789453 -1.9788772 -1.9788772 -1.9768803 -1.9768803 -1.9754845 -1.9754845 -1.9744494 -1.9744494 -1.9729326 -1.9729326 -0.1676422 -0.1676422 -0.0088045 -0.0088045 0.1960750 0.1960750 0.3315089 0.3315089 0.4214205 0.4214205 0.4359432 0.4359432 0.4909709 0.4909709 0.5458107 0.5458107 0.5892790 0.5892790 0.6664876 0.6664876 0.7381812 0.7381812 0.8149001 0.8149001 0.9145013 0.9145013 1.0581524 1.0581524 1.2021795 1.2021795 1.3000881 1.3000881 1.4378819 1.4378819 1.5637729 1.5637729 1.6228109 1.6228109 1.7761903 1.7761903 1.8628636 1.8628636 1.9101988 1.9101988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21059 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851555 -1.9851555 -1.9848468 -1.9848468 -1.9824084 -1.9824084 -1.9797378 -1.9797378 -1.9789456 -1.9789456 -1.9788772 -1.9788772 -1.9768802 -1.9768802 -1.9754842 -1.9754842 -1.9744491 -1.9744491 -1.9729332 -1.9729332 -0.1675881 -0.1675881 -0.0089037 -0.0089037 0.1959725 0.1959725 0.3316923 0.3316923 0.4212929 0.4212929 0.4359542 0.4359542 0.4912593 0.4912593 0.5457546 0.5457546 0.5891964 0.5891964 0.6664898 0.6664898 0.7379765 0.7379765 0.8149556 0.8149556 0.9148630 0.9148630 1.0586439 1.0586439 1.2014772 1.2014772 1.2993861 1.2993861 1.4372660 1.4372660 1.5639697 1.5639697 1.6235301 1.6235301 1.7763267 1.7763267 1.8629985 1.8629985 1.9100294 1.9100294 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21171 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851553 -1.9851553 -1.9848472 -1.9848472 -1.9824084 -1.9824084 -1.9797377 -1.9797377 -1.9789459 -1.9789459 -1.9788772 -1.9788772 -1.9768802 -1.9768802 -1.9754838 -1.9754838 -1.9744488 -1.9744488 -1.9729338 -1.9729338 -0.1675339 -0.1675339 -0.0090032 -0.0090032 0.1958702 0.1958702 0.3318759 0.3318759 0.4211651 0.4211651 0.4359653 0.4359653 0.4915478 0.4915478 0.5456990 0.5456990 0.5891138 0.5891138 0.6664920 0.6664920 0.7377713 0.7377713 0.8150104 0.8150104 0.9152265 0.9152265 1.0591373 1.0591373 1.2007766 1.2007766 1.2986830 1.2986830 1.4366464 1.4366464 1.5641627 1.5641627 1.6242527 1.6242527 1.7764679 1.7764679 1.8631230 1.8631230 1.9098687 1.9098687 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21284 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851550 -1.9851550 -1.9848476 -1.9848476 -1.9824085 -1.9824085 -1.9797377 -1.9797377 -1.9789462 -1.9789462 -1.9788773 -1.9788773 -1.9768801 -1.9768801 -1.9754835 -1.9754835 -1.9744486 -1.9744486 -1.9729344 -1.9729344 -0.1674796 -0.1674796 -0.0091029 -0.0091029 0.1957681 0.1957681 0.3320598 0.3320598 0.4210371 0.4210371 0.4359763 0.4359763 0.4918364 0.4918364 0.5456439 0.5456439 0.5890314 0.5890314 0.6664942 0.6664942 0.7375658 0.7375658 0.8150644 0.8150644 0.9155919 0.9155919 1.0596326 1.0596326 1.2000779 1.2000779 1.2979787 1.2979787 1.4360232 1.4360232 1.5643520 1.5643520 1.6249786 1.6249786 1.7766137 1.7766137 1.8632372 1.8632372 1.9097170 1.9097170 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21396 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851548 -1.9851548 -1.9848480 -1.9848480 -1.9824085 -1.9824085 -1.9797376 -1.9797376 -1.9789465 -1.9789465 -1.9788773 -1.9788773 -1.9768801 -1.9768801 -1.9754831 -1.9754831 -1.9744483 -1.9744483 -1.9729350 -1.9729350 -0.1674250 -0.1674250 -0.0092028 -0.0092028 0.1956661 0.1956661 0.3322439 0.3322439 0.4209088 0.4209088 0.4359874 0.4359874 0.4921251 0.4921251 0.5455891 0.5455891 0.5889491 0.5889491 0.6664963 0.6664963 0.7373599 0.7373599 0.8151178 0.8151178 0.9159592 0.9159592 1.0601299 1.0601299 1.1993809 1.1993809 1.2972734 1.2972734 1.4353963 1.4353963 1.5645375 1.5645375 1.6257075 1.6257075 1.7767643 1.7767643 1.8633407 1.8633407 1.9095744 1.9095744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4082.427 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21509 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851545 -1.9851545 -1.9848484 -1.9848484 -1.9824086 -1.9824086 -1.9797376 -1.9797376 -1.9789468 -1.9789468 -1.9788774 -1.9788774 -1.9768800 -1.9768800 -1.9754828 -1.9754828 -1.9744480 -1.9744480 -1.9729356 -1.9729356 -0.1673704 -0.1673704 -0.0093030 -0.0093030 0.1955644 0.1955644 0.3324282 0.3324282 0.4207803 0.4207803 0.4359986 0.4359986 0.4924140 0.4924140 0.5455349 0.5455349 0.5888669 0.5888669 0.6664984 0.6664984 0.7371536 0.7371536 0.8151706 0.8151706 0.9163283 0.9163283 1.0606290 1.0606290 1.1986858 1.1986858 1.2965669 1.2965669 1.4347659 1.4347659 1.5647194 1.5647194 1.6264394 1.6264394 1.7769196 1.7769196 1.8634336 1.8634336 1.9094408 1.9094408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21622 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851542 -1.9851542 -1.9848488 -1.9848488 -1.9824086 -1.9824086 -1.9797375 -1.9797375 -1.9789471 -1.9789471 -1.9788774 -1.9788774 -1.9768800 -1.9768800 -1.9754824 -1.9754824 -1.9744477 -1.9744477 -1.9729362 -1.9729362 -0.1673156 -0.1673156 -0.0094034 -0.0094034 0.1954629 0.1954629 0.3326128 0.3326128 0.4206516 0.4206516 0.4360097 0.4360097 0.4927029 0.4927029 0.5454811 0.5454811 0.5887849 0.5887849 0.6665005 0.6665005 0.7369469 0.7369469 0.8152226 0.8152226 0.9166993 0.9166993 1.0611300 1.0611300 1.1979925 1.1979925 1.2958594 1.2958594 1.4341320 1.4341320 1.5648977 1.5648977 1.6271741 1.6271741 1.7770797 1.7770797 1.8635158 1.8635158 1.9093164 1.9093164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21734 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851540 -1.9851540 -1.9848492 -1.9848492 -1.9824086 -1.9824086 -1.9797375 -1.9797375 -1.9789474 -1.9789474 -1.9788775 -1.9788775 -1.9768799 -1.9768799 -1.9754820 -1.9754820 -1.9744474 -1.9744474 -1.9729368 -1.9729368 -0.1672606 -0.1672606 -0.0095041 -0.0095041 0.1953615 0.1953615 0.3327975 0.3327975 0.4205227 0.4205227 0.4360209 0.4360209 0.4929919 0.4929919 0.5454279 0.5454279 0.5887030 0.5887030 0.6665026 0.6665026 0.7367398 0.7367398 0.8152739 0.8152739 0.9170720 0.9170720 1.0616329 1.0616329 1.1973010 1.1973010 1.2951508 1.2951508 1.4334947 1.4334947 1.5650725 1.5650725 1.6279115 1.6279115 1.7772446 1.7772446 1.8635872 1.8635872 1.9092012 1.9092012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21847 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851537 -1.9851537 -1.9848496 -1.9848496 -1.9824087 -1.9824087 -1.9797374 -1.9797374 -1.9789477 -1.9789477 -1.9788775 -1.9788775 -1.9768799 -1.9768799 -1.9754817 -1.9754817 -1.9744472 -1.9744472 -1.9729374 -1.9729374 -0.1672055 -0.1672055 -0.0096049 -0.0096049 0.1952604 0.1952604 0.3329825 0.3329825 0.4203935 0.4203935 0.4360321 0.4360321 0.4932809 0.4932809 0.5453751 0.5453751 0.5886212 0.5886212 0.6665047 0.6665047 0.7365324 0.7365324 0.8153246 0.8153246 0.9174466 0.9174466 1.0621377 1.0621377 1.1966114 1.1966114 1.2944412 1.2944412 1.4328540 1.4328540 1.5652438 1.5652438 1.6286513 1.6286513 1.7774143 1.7774143 1.8636477 1.8636477 1.9090953 1.9090953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21959 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851534 -1.9851534 -1.9848501 -1.9848501 -1.9824087 -1.9824087 -1.9797374 -1.9797374 -1.9789480 -1.9789480 -1.9788775 -1.9788775 -1.9768798 -1.9768798 -1.9754813 -1.9754813 -1.9744469 -1.9744469 -1.9729379 -1.9729379 -0.1671502 -0.1671502 -0.0097060 -0.0097060 0.1951595 0.1951595 0.3331677 0.3331677 0.4202641 0.4202641 0.4360433 0.4360433 0.4935700 0.4935700 0.5453229 0.5453229 0.5885396 0.5885396 0.6665068 0.6665068 0.7363246 0.7363246 0.8153746 0.8153746 0.9178230 0.9178230 1.0626444 1.0626444 1.1959237 1.1959237 1.2937306 1.2937306 1.4322100 1.4322100 1.5654118 1.5654118 1.6293935 1.6293935 1.7775889 1.7775889 1.8636974 1.8636974 1.9089986 1.9089986 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22072 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851532 -1.9851532 -1.9848505 -1.9848505 -1.9824087 -1.9824087 -1.9797373 -1.9797373 -1.9789483 -1.9789483 -1.9788776 -1.9788776 -1.9768798 -1.9768798 -1.9754810 -1.9754810 -1.9744466 -1.9744466 -1.9729385 -1.9729385 -0.1670948 -0.1670948 -0.0098073 -0.0098073 0.1950588 0.1950588 0.3333531 0.3333531 0.4201345 0.4201345 0.4360546 0.4360546 0.4938590 0.4938590 0.5452712 0.5452712 0.5884582 0.5884582 0.6665088 0.6665088 0.7361165 0.7361165 0.8154239 0.8154239 0.9182011 0.9182011 1.0631529 1.0631529 1.1952379 1.1952379 1.2930190 1.2930190 1.4315627 1.4315627 1.5655765 1.5655765 1.6301378 1.6301378 1.7777683 1.7777683 1.8637361 1.8637361 1.9089112 1.9089112 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22185 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851529 -1.9851529 -1.9848509 -1.9848509 -1.9824088 -1.9824088 -1.9797373 -1.9797373 -1.9789486 -1.9789486 -1.9788776 -1.9788776 -1.9768797 -1.9768797 -1.9754806 -1.9754806 -1.9744463 -1.9744463 -1.9729391 -1.9729391 -0.1670393 -0.1670393 -0.0099088 -0.0099088 0.1949583 0.1949583 0.3335387 0.3335387 0.4200046 0.4200046 0.4360658 0.4360658 0.4941481 0.4941481 0.5452200 0.5452200 0.5883770 0.5883770 0.6665109 0.6665109 0.7359079 0.7359079 0.8154726 0.8154726 0.9185811 0.9185811 1.0636633 1.0636633 1.1945540 1.1945540 1.2923064 1.2923064 1.4309121 1.4309121 1.5657379 1.5657379 1.6308842 1.6308842 1.7779526 1.7779526 1.8637639 1.8637639 1.9088331 1.9088331 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22297 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851526 -1.9851526 -1.9848513 -1.9848513 -1.9824088 -1.9824088 -1.9797372 -1.9797372 -1.9789489 -1.9789489 -1.9788777 -1.9788777 -1.9768797 -1.9768797 -1.9754803 -1.9754803 -1.9744460 -1.9744460 -1.9729397 -1.9729397 -0.1669836 -0.1669836 -0.0100105 -0.0100105 0.1948581 0.1948581 0.3337246 0.3337246 0.4198745 0.4198745 0.4360771 0.4360771 0.4944370 0.4944370 0.5451694 0.5451694 0.5882960 0.5882960 0.6665129 0.6665129 0.7356990 0.7356990 0.8155206 0.8155206 0.9189628 0.9189628 1.0641755 1.0641755 1.1938720 1.1938720 1.2915929 1.2915929 1.4302585 1.4302585 1.5658962 1.5658962 1.6316325 1.6316325 1.7781418 1.7781418 1.8637809 1.8637809 1.9087643 1.9087643 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22410 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851524 -1.9851524 -1.9848517 -1.9848517 -1.9824088 -1.9824088 -1.9797372 -1.9797372 -1.9789492 -1.9789492 -1.9788777 -1.9788777 -1.9768796 -1.9768796 -1.9754799 -1.9754799 -1.9744457 -1.9744457 -1.9729403 -1.9729403 -0.1669278 -0.1669278 -0.0101124 -0.0101124 0.1947581 0.1947581 0.3339106 0.3339106 0.4197442 0.4197442 0.4360884 0.4360884 0.4947260 0.4947260 0.5451194 0.5451194 0.5882151 0.5882151 0.6665149 0.6665149 0.7354897 0.7354897 0.8155679 0.8155679 0.9193462 0.9193462 1.0646895 1.0646895 1.1931919 1.1931919 1.2908786 1.2908786 1.4296017 1.4296017 1.5660513 1.5660513 1.6323826 1.6323826 1.7783358 1.7783358 1.8637870 1.8637870 1.9087047 1.9087047 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22523 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851521 -1.9851521 -1.9848521 -1.9848521 -1.9824089 -1.9824089 -1.9797371 -1.9797371 -1.9789494 -1.9789494 -1.9788777 -1.9788777 -1.9768795 -1.9768795 -1.9754795 -1.9754795 -1.9744454 -1.9744454 -1.9729409 -1.9729409 -0.1668719 -0.1668719 -0.0102145 -0.0102145 0.1946584 0.1946584 0.3340968 0.3340968 0.4196137 0.4196137 0.4360997 0.4360997 0.4950148 0.4950148 0.5450700 0.5450700 0.5881345 0.5881345 0.6665169 0.6665169 0.7352801 0.7352801 0.8156146 0.8156146 0.9197314 0.9197314 1.0652054 1.0652054 1.1925138 1.1925138 1.2901633 1.2901633 1.4289418 1.4289418 1.5662034 1.5662034 1.6331343 1.6331343 1.7785348 1.7785348 1.8637823 1.8637823 1.9086542 1.9086542 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22635 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851518 -1.9851518 -1.9848525 -1.9848525 -1.9824089 -1.9824089 -1.9797371 -1.9797371 -1.9789497 -1.9789497 -1.9788778 -1.9788778 -1.9768795 -1.9768795 -1.9754792 -1.9754792 -1.9744451 -1.9744451 -1.9729415 -1.9729415 -0.1668158 -0.1668158 -0.0103168 -0.0103168 0.1945588 0.1945588 0.3342831 0.3342831 0.4194829 0.4194829 0.4361110 0.4361110 0.4953035 0.4953035 0.5450212 0.5450212 0.5880541 0.5880541 0.6665188 0.6665188 0.7350700 0.7350700 0.8156607 0.8156607 0.9201184 0.9201184 1.0657231 1.0657231 1.1918376 1.1918376 1.2894471 1.2894471 1.4282789 1.4282789 1.5663525 1.5663525 1.6338874 1.6338874 1.7787388 1.7787388 1.8637668 1.8637668 1.9086129 1.9086129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22748 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851516 -1.9851516 -1.9848529 -1.9848529 -1.9824089 -1.9824089 -1.9797370 -1.9797370 -1.9789500 -1.9789500 -1.9788778 -1.9788778 -1.9768794 -1.9768794 -1.9754788 -1.9754788 -1.9744448 -1.9744448 -1.9729421 -1.9729421 -0.1667597 -0.1667597 -0.0104193 -0.0104193 0.1944596 0.1944596 0.3344697 0.3344697 0.4193519 0.4193519 0.4361224 0.4361224 0.4955920 0.4955920 0.5449730 0.5449730 0.5879740 0.5879740 0.6665207 0.6665207 0.7348596 0.7348596 0.8157061 0.8157061 0.9205070 0.9205070 1.0662426 1.0662426 1.1911634 1.1911634 1.2887301 1.2887301 1.4276130 1.4276130 1.5664987 1.5664987 1.6346419 1.6346419 1.7789477 1.7789477 1.8637406 1.8637406 1.9085806 1.9085806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22860 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851513 -1.9851513 -1.9848534 -1.9848534 -1.9824090 -1.9824090 -1.9797369 -1.9797369 -1.9789503 -1.9789503 -1.9788779 -1.9788779 -1.9768794 -1.9768794 -1.9754784 -1.9754784 -1.9744446 -1.9744446 -1.9729427 -1.9729427 -0.1667033 -0.1667033 -0.0105219 -0.0105219 0.1943605 0.1943605 0.3346564 0.3346564 0.4192207 0.4192207 0.4361337 0.4361337 0.4958804 0.4958804 0.5449254 0.5449254 0.5878941 0.5878941 0.6665226 0.6665226 0.7346489 0.7346489 0.8157509 0.8157509 0.9208974 0.9208974 1.0667639 1.0667639 1.1904911 1.1904911 1.2880123 1.2880123 1.4269442 1.4269442 1.5666420 1.5666420 1.6353976 1.6353976 1.7791615 1.7791615 1.8637039 1.8637039 1.9085571 1.9085571 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22973 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851510 -1.9851510 -1.9848538 -1.9848538 -1.9824090 -1.9824090 -1.9797369 -1.9797369 -1.9789506 -1.9789506 -1.9788779 -1.9788779 -1.9768793 -1.9768793 -1.9754781 -1.9754781 -1.9744443 -1.9744443 -1.9729433 -1.9729433 -0.1666469 -0.1666469 -0.0106247 -0.0106247 0.1942618 0.1942618 0.3348434 0.3348434 0.4190892 0.4190892 0.4361451 0.4361451 0.4961687 0.4961687 0.5448785 0.5448785 0.5878144 0.5878144 0.6665245 0.6665245 0.7344377 0.7344377 0.8157950 0.8157950 0.9212895 0.9212895 1.0672870 1.0672870 1.1898209 1.1898209 1.2872937 1.2872937 1.4262726 1.4262726 1.5667825 1.5667825 1.6361544 1.6361544 1.7793804 1.7793804 1.8636568 1.8636568 1.9085425 1.9085425 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23086 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851507 -1.9851507 -1.9848542 -1.9848542 -1.9824090 -1.9824090 -1.9797368 -1.9797368 -1.9789509 -1.9789509 -1.9788779 -1.9788779 -1.9768793 -1.9768793 -1.9754777 -1.9754777 -1.9744440 -1.9744440 -1.9729438 -1.9729438 -0.1665904 -0.1665904 -0.0107277 -0.0107277 0.1941633 0.1941633 0.3350304 0.3350304 0.4189576 0.4189576 0.4361565 0.4361565 0.4964567 0.4964567 0.5448323 0.5448323 0.5877350 0.5877350 0.6665264 0.6665264 0.7342262 0.7342262 0.8158385 0.8158385 0.9216832 0.9216832 1.0678119 1.0678119 1.1891527 1.1891527 1.2865743 1.2865743 1.4255981 1.4255981 1.5669203 1.5669203 1.6369121 1.6369121 1.7796042 1.7796042 1.8635992 1.8635992 1.9085366 1.9085366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23198 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851504 -1.9851504 -1.9848546 -1.9848546 -1.9824091 -1.9824091 -1.9797368 -1.9797368 -1.9789512 -1.9789512 -1.9788780 -1.9788780 -1.9768792 -1.9768792 -1.9754773 -1.9754773 -1.9744437 -1.9744437 -1.9729444 -1.9729444 -0.1665337 -0.1665337 -0.0108309 -0.0108309 0.1940650 0.1940650 0.3352177 0.3352177 0.4188256 0.4188256 0.4361679 0.4361679 0.4967444 0.4967444 0.5447868 0.5447868 0.5876559 0.5876559 0.6665282 0.6665282 0.7340143 0.7340143 0.8158814 0.8158814 0.9220787 0.9220787 1.0683385 1.0683385 1.1884865 1.1884865 1.2858541 1.2858541 1.4249208 1.4249208 1.5670554 1.5670554 1.6376706 1.6376706 1.7798330 1.7798330 1.8635315 1.8635315 1.9085392 1.9085392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23311 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851502 -1.9851502 -1.9848550 -1.9848550 -1.9824091 -1.9824091 -1.9797367 -1.9797367 -1.9789515 -1.9789515 -1.9788780 -1.9788780 -1.9768791 -1.9768791 -1.9754770 -1.9754770 -1.9744434 -1.9744434 -1.9729450 -1.9729450 -0.1664769 -0.1664769 -0.0109342 -0.0109342 0.1939670 0.1939670 0.3354051 0.3354051 0.4186935 0.4186935 0.4361792 0.4361792 0.4970319 0.4970319 0.5447419 0.5447419 0.5875771 0.5875771 0.6665300 0.6665300 0.7338021 0.7338021 0.8159236 0.8159236 0.9224758 0.9224758 1.0688670 1.0688670 1.1878223 1.1878223 1.2851332 1.2851332 1.4242407 1.4242407 1.5671878 1.5671878 1.6384299 1.6384299 1.7800669 1.7800669 1.8634538 1.8634538 1.9085502 1.9085502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23423 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851499 -1.9851499 -1.9848554 -1.9848554 -1.9824091 -1.9824091 -1.9797367 -1.9797367 -1.9789517 -1.9789517 -1.9788780 -1.9788780 -1.9768791 -1.9768791 -1.9754766 -1.9754766 -1.9744431 -1.9744431 -1.9729456 -1.9729456 -0.1664200 -0.1664200 -0.0110376 -0.0110376 0.1938693 0.1938693 0.3355927 0.3355927 0.4185611 0.4185611 0.4361906 0.4361906 0.4973191 0.4973191 0.5446978 0.5446978 0.5874986 0.5874986 0.6665318 0.6665318 0.7335895 0.7335895 0.8159653 0.8159653 0.9228746 0.9228746 1.0693971 1.0693971 1.1871602 1.1871602 1.2844116 1.2844116 1.4235579 1.4235579 1.5673176 1.5673176 1.6391896 1.6391896 1.7803057 1.7803057 1.8633661 1.8633661 1.9085695 1.9085695 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23536 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851496 -1.9851496 -1.9848558 -1.9848558 -1.9824092 -1.9824092 -1.9797366 -1.9797366 -1.9789520 -1.9789520 -1.9788781 -1.9788781 -1.9768790 -1.9768790 -1.9754762 -1.9754762 -1.9744428 -1.9744428 -1.9729462 -1.9729462 -0.1663630 -0.1663630 -0.0111413 -0.0111413 0.1937718 0.1937718 0.3357804 0.3357804 0.4184285 0.4184285 0.4362021 0.4362021 0.4976061 0.4976061 0.5446544 0.5446544 0.5874204 0.5874204 0.6665335 0.6665335 0.7333765 0.7333765 0.8160063 0.8160063 0.9232750 0.9232750 1.0699291 1.0699291 1.1865001 1.1865001 1.2836893 1.2836893 1.4228725 1.4228725 1.5674450 1.5674450 1.6399498 1.6399498 1.7805496 1.7805496 1.8632688 1.8632688 1.9085968 1.9085968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23649 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851493 -1.9851493 -1.9848563 -1.9848563 -1.9824092 -1.9824092 -1.9797365 -1.9797365 -1.9789523 -1.9789523 -1.9788781 -1.9788781 -1.9768790 -1.9768790 -1.9754759 -1.9754759 -1.9744425 -1.9744425 -1.9729468 -1.9729468 -0.1663059 -0.1663059 -0.0112450 -0.0112450 0.1936747 0.1936747 0.3359683 0.3359683 0.4182956 0.4182956 0.4362135 0.4362135 0.4978926 0.4978926 0.5446118 0.5446118 0.5873425 0.5873425 0.6665352 0.6665352 0.7331632 0.7331632 0.8160467 0.8160467 0.9236770 0.9236770 1.0704628 1.0704628 1.1858421 1.1858421 1.2829663 1.2829663 1.4221845 1.4221845 1.5675698 1.5675698 1.6407104 1.6407104 1.7807985 1.7807985 1.8631619 1.8631619 1.9086320 1.9086320 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23761 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851490 -1.9851490 -1.9848567 -1.9848567 -1.9824092 -1.9824092 -1.9797365 -1.9797365 -1.9789526 -1.9789526 -1.9788782 -1.9788782 -1.9768789 -1.9768789 -1.9754755 -1.9754755 -1.9744422 -1.9744422 -1.9729474 -1.9729474 -0.1662487 -0.1662487 -0.0113489 -0.0113489 0.1935778 0.1935778 0.3361563 0.3361563 0.4181625 0.4181625 0.4362249 0.4362249 0.4981788 0.4981788 0.5445700 0.5445700 0.5872649 0.5872649 0.6665369 0.6665369 0.7329495 0.7329495 0.8160865 0.8160865 0.9240806 0.9240806 1.0709982 1.0709982 1.1851862 1.1851862 1.2822426 1.2822426 1.4214938 1.4214938 1.5676922 1.5676922 1.6414711 1.6414711 1.7810525 1.7810525 1.8630457 1.8630457 1.9086748 1.9086748 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23874 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851487 -1.9851487 -1.9848571 -1.9848571 -1.9824092 -1.9824092 -1.9797364 -1.9797364 -1.9789529 -1.9789529 -1.9788782 -1.9788782 -1.9768788 -1.9768788 -1.9754751 -1.9754751 -1.9744419 -1.9744419 -1.9729480 -1.9729480 -0.1661914 -0.1661914 -0.0114530 -0.0114530 0.1934812 0.1934812 0.3363445 0.3363445 0.4180292 0.4180292 0.4362363 0.4362363 0.4984646 0.4984646 0.5445289 0.5445289 0.5871877 0.5871877 0.6665386 0.6665386 0.7327354 0.7327354 0.8161258 0.8161258 0.9244859 0.9244859 1.0715353 1.0715353 1.1845324 1.1845324 1.2815183 1.2815183 1.4208006 1.4208006 1.5678123 1.5678123 1.6422319 1.6422319 1.7813116 1.7813116 1.8629204 1.8629204 1.9087252 1.9087252 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23986 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851485 -1.9851485 -1.9848575 -1.9848575 -1.9824093 -1.9824093 -1.9797364 -1.9797364 -1.9789532 -1.9789532 -1.9788782 -1.9788782 -1.9768788 -1.9768788 -1.9754748 -1.9754748 -1.9744415 -1.9744415 -1.9729485 -1.9729485 -0.1661340 -0.1661340 -0.0115571 -0.0115571 0.1933848 0.1933848 0.3365329 0.3365329 0.4178956 0.4178956 0.4362477 0.4362477 0.4987500 0.4987500 0.5444886 0.5444886 0.5871109 0.5871109 0.6665402 0.6665402 0.7325210 0.7325210 0.8161644 0.8161644 0.9248928 0.9248928 1.0720742 1.0720742 1.1838807 1.1838807 1.2807934 1.2807934 1.4201049 1.4201049 1.5679300 1.5679300 1.6429927 1.6429927 1.7815756 1.7815756 1.8627862 1.8627862 1.9087829 1.9087829 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24099 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851482 -1.9851482 -1.9848579 -1.9848579 -1.9824093 -1.9824093 -1.9797363 -1.9797363 -1.9789534 -1.9789534 -1.9788783 -1.9788783 -1.9768787 -1.9768787 -1.9754744 -1.9754744 -1.9744412 -1.9744412 -1.9729491 -1.9729491 -0.1660765 -0.1660765 -0.0116614 -0.0116614 0.1932888 0.1932888 0.3367213 0.3367213 0.4177618 0.4177618 0.4362591 0.4362591 0.4990349 0.4990349 0.5444492 0.5444492 0.5870344 0.5870344 0.6665418 0.6665418 0.7323062 0.7323062 0.8162024 0.8162024 0.9253012 0.9253012 1.0726148 1.0726148 1.1832311 1.1832311 1.2800680 1.2800680 1.4194068 1.4194068 1.5680455 1.5680455 1.6437533 1.6437533 1.7818448 1.7818448 1.8626433 1.8626433 1.9088477 1.9088477 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24212 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851479 -1.9851479 -1.9848583 -1.9848583 -1.9824093 -1.9824093 -1.9797362 -1.9797362 -1.9789537 -1.9789537 -1.9788783 -1.9788783 -1.9768787 -1.9768787 -1.9754740 -1.9754740 -1.9744409 -1.9744409 -1.9729497 -1.9729497 -0.1660189 -0.1660189 -0.0117658 -0.0117658 0.1931930 0.1931930 0.3369099 0.3369099 0.4176278 0.4176278 0.4362706 0.4362706 0.4993194 0.4993194 0.5444106 0.5444106 0.5869582 0.5869582 0.6665434 0.6665434 0.7320910 0.7320910 0.8162399 0.8162399 0.9257112 0.9257112 1.0731570 1.0731570 1.1825837 1.1825837 1.2793419 1.2793419 1.4187061 1.4187061 1.5681587 1.5681587 1.6445137 1.6445137 1.7821190 1.7821190 1.8624920 1.8624920 1.9089193 1.9089193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24324 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851476 -1.9851476 -1.9848587 -1.9848587 -1.9824094 -1.9824094 -1.9797362 -1.9797362 -1.9789540 -1.9789540 -1.9788783 -1.9788783 -1.9768786 -1.9768786 -1.9754737 -1.9754737 -1.9744406 -1.9744406 -1.9729503 -1.9729503 -0.1659612 -0.1659612 -0.0118704 -0.0118704 0.1930976 0.1930976 0.3370986 0.3370986 0.4174935 0.4174935 0.4362820 0.4362820 0.4996033 0.4996033 0.5443728 0.5443728 0.5868825 0.5868825 0.6665449 0.6665449 0.7318755 0.7318755 0.8162768 0.8162768 0.9261228 0.9261228 1.0737010 1.0737010 1.1819384 1.1819384 1.2786153 1.2786153 1.4180031 1.4180031 1.5682697 1.5682697 1.6452737 1.6452737 1.7823982 1.7823982 1.8623324 1.8623324 1.9089976 1.9089976 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24437 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851473 -1.9851473 -1.9848592 -1.9848592 -1.9824094 -1.9824094 -1.9797361 -1.9797361 -1.9789543 -1.9789543 -1.9788784 -1.9788784 -1.9768785 -1.9768785 -1.9754733 -1.9754733 -1.9744403 -1.9744403 -1.9729509 -1.9729509 -0.1659034 -0.1659034 -0.0119750 -0.0119750 0.1930024 0.1930024 0.3372875 0.3372875 0.4173590 0.4173590 0.4362934 0.4362934 0.4998867 0.4998867 0.5443360 0.5443360 0.5868072 0.5868072 0.6665464 0.6665464 0.7316597 0.7316597 0.8163131 0.8163131 0.9265359 0.9265359 1.0742467 1.0742467 1.1812953 1.1812953 1.2778881 1.2778881 1.4172978 1.4172978 1.5683786 1.5683786 1.6460332 1.6460332 1.7826825 1.7826825 1.8621649 1.8621649 1.9090823 1.9090823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24550 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851470 -1.9851470 -1.9848596 -1.9848596 -1.9824094 -1.9824094 -1.9797360 -1.9797360 -1.9789546 -1.9789546 -1.9788784 -1.9788784 -1.9768785 -1.9768785 -1.9754729 -1.9754729 -1.9744400 -1.9744400 -1.9729515 -1.9729515 -0.1658456 -0.1658456 -0.0120798 -0.0120798 0.1929076 0.1929076 0.3374765 0.3374765 0.4172243 0.4172243 0.4363048 0.4363048 0.5001695 0.5001695 0.5443000 0.5443000 0.5867323 0.5867323 0.6665478 0.6665478 0.7314435 0.7314435 0.8163488 0.8163488 0.9269506 0.9269506 1.0747940 1.0747940 1.1806543 1.1806543 1.2771605 1.2771605 1.4165901 1.4165901 1.5684855 1.5684855 1.6467921 1.6467921 1.7829719 1.7829719 1.8619897 1.8619897 1.9091733 1.9091733 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24662 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851467 -1.9851467 -1.9848600 -1.9848600 -1.9824094 -1.9824094 -1.9797360 -1.9797360 -1.9789548 -1.9789548 -1.9788784 -1.9788784 -1.9768784 -1.9768784 -1.9754725 -1.9754725 -1.9744397 -1.9744397 -1.9729520 -1.9729520 -0.1657876 -0.1657876 -0.0121846 -0.0121846 0.1928130 0.1928130 0.3376656 0.3376656 0.4170893 0.4170893 0.4363162 0.4363162 0.5004518 0.5004518 0.5442650 0.5442650 0.5866578 0.5866578 0.6665493 0.6665493 0.7312269 0.7312269 0.8163840 0.8163840 0.9273667 0.9273667 1.0753430 1.0753430 1.1800156 1.1800156 1.2764323 1.2764323 1.4158801 1.4158801 1.5685902 1.5685902 1.6475504 1.6475504 1.7832663 1.7832663 1.8618070 1.8618070 1.9092702 1.9092702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24775 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851464 -1.9851464 -1.9848604 -1.9848604 -1.9824095 -1.9824095 -1.9797359 -1.9797359 -1.9789551 -1.9789551 -1.9788785 -1.9788785 -1.9768783 -1.9768783 -1.9754722 -1.9754722 -1.9744394 -1.9744394 -1.9729526 -1.9729526 -0.1657296 -0.1657296 -0.0122895 -0.0122895 0.1927188 0.1927188 0.3378548 0.3378548 0.4169541 0.4169541 0.4363277 0.4363277 0.5007334 0.5007334 0.5442308 0.5442308 0.5865838 0.5865838 0.6665506 0.6665506 0.7310100 0.7310100 0.8164186 0.8164186 0.9277844 0.9277844 1.0758936 1.0758936 1.1793790 1.1793790 1.2757037 1.2757037 1.4151679 1.4151679 1.5686930 1.5686930 1.6483078 1.6483078 1.7835657 1.7835657 1.8616170 1.8616170 1.9093729 1.9093729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24887 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851461 -1.9851461 -1.9848608 -1.9848608 -1.9824095 -1.9824095 -1.9797358 -1.9797358 -1.9789554 -1.9789554 -1.9788785 -1.9788785 -1.9768783 -1.9768783 -1.9754718 -1.9754718 -1.9744391 -1.9744391 -1.9729532 -1.9729532 -0.1656715 -0.1656715 -0.0123946 -0.0123946 0.1926249 0.1926249 0.3380442 0.3380442 0.4168186 0.4168186 0.4363391 0.4363391 0.5010143 0.5010143 0.5441977 0.5441977 0.5865102 0.5865102 0.6665520 0.6665520 0.7307927 0.7307927 0.8164527 0.8164527 0.9282036 0.9282036 1.0764459 1.0764459 1.1787446 1.1787446 1.2749747 1.2749747 1.4144534 1.4144534 1.5687938 1.5687938 1.6490644 1.6490644 1.7838701 1.7838701 1.8614201 1.8614201 1.9094812 1.9094812 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25000 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851458 -1.9851458 -1.9848612 -1.9848612 -1.9824095 -1.9824095 -1.9797358 -1.9797358 -1.9789557 -1.9789557 -1.9788785 -1.9788785 -1.9768782 -1.9768782 -1.9754714 -1.9754714 -1.9744387 -1.9744387 -1.9729538 -1.9729538 -0.1656133 -0.1656133 -0.0124997 -0.0124997 0.1925313 0.1925313 0.3382337 0.3382337 0.4166829 0.4166829 0.4363505 0.4363505 0.5012945 0.5012945 0.5441655 0.5441655 0.5864370 0.5864370 0.6665533 0.6665533 0.7305751 0.7305751 0.8164862 0.8164862 0.9286242 0.9286242 1.0769999 1.0769999 1.1781125 1.1781125 1.2742452 1.2742452 1.4137368 1.4137368 1.5688926 1.5688926 1.6498200 1.6498200 1.7841796 1.7841796 1.8612164 1.8612164 1.9095948 1.9095948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25113 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851455 -1.9851455 -1.9848616 -1.9848616 -1.9824095 -1.9824095 -1.9797357 -1.9797357 -1.9789559 -1.9789559 -1.9788786 -1.9788786 -1.9768781 -1.9768781 -1.9754710 -1.9754710 -1.9744384 -1.9744384 -1.9729544 -1.9729544 -0.1655551 -0.1655551 -0.0126049 -0.0126049 0.1924380 0.1924380 0.3384232 0.3384232 0.4165470 0.4165470 0.4363619 0.4363619 0.5015740 0.5015740 0.5441343 0.5441343 0.5863644 0.5863644 0.6665546 0.6665546 0.7303571 0.7303571 0.8165192 0.8165192 0.9290464 0.9290464 1.0775554 1.0775554 1.1774826 1.1774826 1.2735152 1.2735152 1.4130180 1.4130180 1.5689896 1.5689896 1.6505745 1.6505745 1.7844941 1.7844941 1.8610063 1.8610063 1.9097135 1.9097135 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25225 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851452 -1.9851452 -1.9848621 -1.9848621 -1.9824096 -1.9824096 -1.9797356 -1.9797356 -1.9789562 -1.9789562 -1.9788786 -1.9788786 -1.9768781 -1.9768781 -1.9754707 -1.9754707 -1.9744381 -1.9744381 -1.9729550 -1.9729550 -0.1654967 -0.1654967 -0.0127102 -0.0127102 0.1923450 0.1923450 0.3386129 0.3386129 0.4164108 0.4164108 0.4363733 0.4363733 0.5018528 0.5018528 0.5441041 0.5441041 0.5862922 0.5862922 0.6665558 0.6665558 0.7301388 0.7301388 0.8165516 0.8165516 0.9294700 0.9294700 1.0781126 1.0781126 1.1768549 1.1768549 1.2727850 1.2727850 1.4122970 1.4122970 1.5690847 1.5690847 1.6513279 1.6513279 1.7848136 1.7848136 1.8607899 1.8607899 1.9098371 1.9098371 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25338 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851449 -1.9851449 -1.9848625 -1.9848625 -1.9824096 -1.9824096 -1.9797356 -1.9797356 -1.9789565 -1.9789565 -1.9788786 -1.9788786 -1.9768780 -1.9768780 -1.9754703 -1.9754703 -1.9744378 -1.9744378 -1.9729555 -1.9729555 -0.1654384 -0.1654384 -0.0128155 -0.0128155 0.1922523 0.1922523 0.3388027 0.3388027 0.4162744 0.4162744 0.4363847 0.4363847 0.5021308 0.5021308 0.5440749 0.5440749 0.5862205 0.5862205 0.6665570 0.6665570 0.7299201 0.7299201 0.8165835 0.8165835 0.9298950 0.9298950 1.0786714 1.0786714 1.1762295 1.1762295 1.2720543 1.2720543 1.4115740 1.4115740 1.5691780 1.5691780 1.6520800 1.6520800 1.7851380 1.7851380 1.8605676 1.8605676 1.9099653 1.9099653 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25450 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851446 -1.9851446 -1.9848629 -1.9848629 -1.9824096 -1.9824096 -1.9797355 -1.9797355 -1.9789567 -1.9789567 -1.9788787 -1.9788787 -1.9768779 -1.9768779 -1.9754699 -1.9754699 -1.9744375 -1.9744375 -1.9729561 -1.9729561 -0.1653799 -0.1653799 -0.0129209 -0.0129209 0.1921600 0.1921600 0.3389926 0.3389926 0.4161377 0.4161377 0.4363960 0.4363960 0.5024079 0.5024079 0.5440468 0.5440468 0.5861494 0.5861494 0.6665581 0.6665581 0.7297011 0.7297011 0.8166149 0.8166149 0.9303215 0.9303215 1.0792318 1.0792318 1.1756064 1.1756064 1.2713233 1.2713233 1.4108489 1.4108489 1.5692696 1.5692696 1.6528307 1.6528307 1.7854674 1.7854674 1.8603396 1.8603396 1.9100980 1.9100980 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25563 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851443 -1.9851443 -1.9848633 -1.9848633 -1.9824096 -1.9824096 -1.9797354 -1.9797354 -1.9789570 -1.9789570 -1.9788787 -1.9788787 -1.9768779 -1.9768779 -1.9754695 -1.9754695 -1.9744371 -1.9744371 -1.9729567 -1.9729567 -0.1653214 -0.1653214 -0.0130264 -0.0130264 0.1920680 0.1920680 0.3391826 0.3391826 0.4160008 0.4160008 0.4364074 0.4364074 0.5026842 0.5026842 0.5440198 0.5440198 0.5860787 0.5860787 0.6665592 0.6665592 0.7294818 0.7294818 0.8166457 0.8166457 0.9307493 0.9307493 1.0797938 1.0797938 1.1749856 1.1749856 1.2705919 1.2705919 1.4101218 1.4101218 1.5693594 1.5693594 1.6535800 1.6535800 1.7858017 1.7858017 1.8601061 1.8601061 1.9102350 1.9102350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25676 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851440 -1.9851440 -1.9848637 -1.9848637 -1.9824097 -1.9824097 -1.9797354 -1.9797354 -1.9789573 -1.9789573 -1.9788787 -1.9788787 -1.9768778 -1.9768778 -1.9754692 -1.9754692 -1.9744368 -1.9744368 -1.9729573 -1.9729573 -0.1652628 -0.1652628 -0.0131319 -0.0131319 0.1919763 0.1919763 0.3393727 0.3393727 0.4158637 0.4158637 0.4364188 0.4364188 0.5029595 0.5029595 0.5439939 0.5439939 0.5860086 0.5860086 0.6665602 0.6665602 0.7292621 0.7292621 0.8166761 0.8166761 0.9311786 0.9311786 1.0803574 1.0803574 1.1743670 1.1743670 1.2698603 1.2698603 1.4093927 1.4093927 1.5694475 1.5694475 1.6543277 1.6543277 1.7861409 1.7861409 1.8598674 1.8598674 1.9103760 1.9103760 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25788 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851437 -1.9851437 -1.9848641 -1.9848641 -1.9824097 -1.9824097 -1.9797353 -1.9797353 -1.9789576 -1.9789576 -1.9788787 -1.9788787 -1.9768777 -1.9768777 -1.9754688 -1.9754688 -1.9744365 -1.9744365 -1.9729578 -1.9729578 -0.1652042 -0.1652042 -0.0132375 -0.0132375 0.1918850 0.1918850 0.3395628 0.3395628 0.4157263 0.4157263 0.4364301 0.4364301 0.5032340 0.5032340 0.5439690 0.5439690 0.5859391 0.5859391 0.6665612 0.6665612 0.7290421 0.7290421 0.8167059 0.8167059 0.9316093 0.9316093 1.0809226 1.0809226 1.1737508 1.1737508 1.2691283 1.2691283 1.4086616 1.4086616 1.5695339 1.5695339 1.6550739 1.6550739 1.7864850 1.7864850 1.8596238 1.8596238 1.9105208 1.9105208 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25901 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851434 -1.9851434 -1.9848645 -1.9848645 -1.9824097 -1.9824097 -1.9797352 -1.9797352 -1.9789578 -1.9789578 -1.9788788 -1.9788788 -1.9768776 -1.9768776 -1.9754684 -1.9754684 -1.9744362 -1.9744362 -1.9729584 -1.9729584 -0.1651455 -0.1651455 -0.0133431 -0.0133431 0.1917940 0.1917940 0.3397531 0.3397531 0.4155887 0.4155887 0.4364415 0.4364415 0.5035075 0.5035075 0.5439453 0.5439453 0.5858701 0.5858701 0.6665622 0.6665622 0.7288217 0.7288217 0.8167352 0.8167352 0.9320414 0.9320414 1.0814893 1.0814893 1.1731369 1.1731369 1.2683961 1.2683961 1.4079286 1.4079286 1.5696187 1.5696187 1.6558183 1.6558183 1.7868339 1.7868339 1.8593754 1.8593754 1.9106693 1.9106693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26014 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851431 -1.9851431 -1.9848650 -1.9848650 -1.9824097 -1.9824097 -1.9797352 -1.9797352 -1.9789581 -1.9789581 -1.9788788 -1.9788788 -1.9768776 -1.9768776 -1.9754681 -1.9754681 -1.9744358 -1.9744358 -1.9729590 -1.9729590 -0.1650868 -0.1650868 -0.0134488 -0.0134488 0.1917033 0.1917033 0.3399435 0.3399435 0.4154508 0.4154508 0.4364528 0.4364528 0.5037800 0.5037800 0.5439228 0.5439228 0.5858017 0.5858017 0.6665631 0.6665631 0.7286010 0.7286010 0.8167640 0.8167640 0.9324748 0.9324748 1.0820576 1.0820576 1.1725253 1.1725253 1.2676637 1.2676637 1.4071937 1.4071937 1.5697019 1.5697019 1.6565610 1.6565610 1.7871877 1.7871877 1.8591226 1.8591226 1.9108213 1.9108213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26126 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851428 -1.9851428 -1.9848654 -1.9848654 -1.9824097 -1.9824097 -1.9797351 -1.9797351 -1.9789584 -1.9789584 -1.9788788 -1.9788788 -1.9768775 -1.9768775 -1.9754677 -1.9754677 -1.9744355 -1.9744355 -1.9729596 -1.9729596 -0.1650280 -0.1650280 -0.0135544 -0.0135544 0.1916130 0.1916130 0.3401339 0.3401339 0.4153127 0.4153127 0.4364641 0.4364641 0.5040514 0.5040514 0.5439014 0.5439014 0.5857339 0.5857339 0.6665639 0.6665639 0.7283800 0.7283800 0.8167923 0.8167923 0.9329096 0.9329096 1.0826274 1.0826274 1.1719161 1.1719161 1.2669310 1.2669310 1.4064568 1.4064568 1.5697835 1.5697835 1.6573018 1.6573018 1.7875461 1.7875461 1.8588655 1.8588655 1.9109765 1.9109765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26239 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851425 -1.9851425 -1.9848658 -1.9848658 -1.9824098 -1.9824098 -1.9797350 -1.9797350 -1.9789586 -1.9789586 -1.9788788 -1.9788788 -1.9768774 -1.9768774 -1.9754673 -1.9754673 -1.9744352 -1.9744352 -1.9729601 -1.9729601 -0.1649692 -0.1649692 -0.0136602 -0.0136602 0.1915230 0.1915230 0.3403245 0.3403245 0.4151744 0.4151744 0.4364754 0.4364754 0.5043218 0.5043218 0.5438813 0.5438813 0.5856667 0.5856667 0.6665647 0.6665647 0.7281587 0.7281587 0.8168201 0.8168201 0.9333457 0.9333457 1.0831987 1.0831987 1.1713093 1.1713093 1.2661981 1.2661981 1.4057181 1.4057181 1.5698635 1.5698635 1.6580407 1.6580407 1.7879094 1.7879094 1.8586045 1.8586045 1.9111348 1.9111348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26351 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851422 -1.9851422 -1.9848662 -1.9848662 -1.9824098 -1.9824098 -1.9797350 -1.9797350 -1.9789589 -1.9789589 -1.9788789 -1.9788789 -1.9768773 -1.9768773 -1.9754669 -1.9754669 -1.9744349 -1.9744349 -1.9729607 -1.9729607 -0.1649103 -0.1649103 -0.0137659 -0.0137659 0.1914334 0.1914334 0.3405151 0.3405151 0.4150358 0.4150358 0.4364867 0.4364867 0.5045910 0.5045910 0.5438623 0.5438623 0.5856001 0.5856001 0.6665655 0.6665655 0.7279370 0.7279370 0.8168474 0.8168474 0.9337831 0.9337831 1.0837716 1.0837716 1.1707048 1.1707048 1.2654650 1.2654650 1.4049776 1.4049776 1.5699421 1.5699421 1.6587775 1.6587775 1.7882773 1.7882773 1.8583398 1.8583398 1.9112961 1.9112961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26464 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851418 -1.9851418 -1.9848666 -1.9848666 -1.9824098 -1.9824098 -1.9797349 -1.9797349 -1.9789591 -1.9789591 -1.9788789 -1.9788789 -1.9768773 -1.9768773 -1.9754666 -1.9754666 -1.9744345 -1.9744345 -1.9729613 -1.9729613 -0.1648514 -0.1648514 -0.0138717 -0.0138717 0.1913441 0.1913441 0.3407058 0.3407058 0.4148970 0.4148970 0.4364980 0.4364980 0.5048592 0.5048592 0.5438447 0.5438447 0.5855342 0.5855342 0.6665662 0.6665662 0.7277150 0.7277150 0.8168742 0.8168742 0.9342218 0.9342218 1.0843460 1.0843460 1.1701027 1.1701027 1.2647317 1.2647317 1.4042353 1.4042353 1.5700192 1.5700192 1.6595123 1.6595123 1.7886498 1.7886498 1.8580715 1.8580715 1.9114601 1.9114601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26577 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851415 -1.9851415 -1.9848670 -1.9848670 -1.9824098 -1.9824098 -1.9797348 -1.9797348 -1.9789594 -1.9789594 -1.9788789 -1.9788789 -1.9768772 -1.9768772 -1.9754662 -1.9754662 -1.9744342 -1.9744342 -1.9729618 -1.9729618 -0.1647924 -0.1647924 -0.0139774 -0.0139774 0.1912552 0.1912552 0.3408965 0.3408965 0.4147579 0.4147579 0.4365092 0.4365092 0.5051261 0.5051261 0.5438282 0.5438282 0.5854689 0.5854689 0.6665668 0.6665668 0.7274927 0.7274927 0.8169006 0.8169006 0.9346619 0.9346619 1.0849219 1.0849219 1.1695031 1.1695031 1.2639983 1.2639983 1.4034913 1.4034913 1.5700948 1.5700948 1.6602450 1.6602450 1.7890269 1.7890269 1.8578000 1.8578000 1.9116267 1.9116267 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26689 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851412 -1.9851412 -1.9848674 -1.9848674 -1.9824098 -1.9824098 -1.9797347 -1.9797347 -1.9789597 -1.9789597 -1.9788789 -1.9788789 -1.9768771 -1.9768771 -1.9754658 -1.9754658 -1.9744339 -1.9744339 -1.9729624 -1.9729624 -0.1647335 -0.1647335 -0.0140832 -0.0140832 0.1911666 0.1911666 0.3410874 0.3410874 0.4146186 0.4146186 0.4365205 0.4365205 0.5053918 0.5053918 0.5438131 0.5438131 0.5854043 0.5854043 0.6665674 0.6665674 0.7272700 0.7272700 0.8169265 0.8169265 0.9351032 0.9351032 1.0854993 1.0854993 1.1689058 1.1689058 1.2632647 1.2632647 1.4027454 1.4027454 1.5701690 1.5701690 1.6609754 1.6609754 1.7894085 1.7894085 1.8575255 1.8575255 1.9117957 1.9117957 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26802 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851409 -1.9851409 -1.9848678 -1.9848678 -1.9824099 -1.9824099 -1.9797347 -1.9797347 -1.9789599 -1.9789599 -1.9788790 -1.9788790 -1.9768771 -1.9768771 -1.9754654 -1.9754654 -1.9744335 -1.9744335 -1.9729630 -1.9729630 -0.1646744 -0.1646744 -0.0141890 -0.0141890 0.1910784 0.1910784 0.3412783 0.3412783 0.4144790 0.4144790 0.4365317 0.4365317 0.5056562 0.5056562 0.5437992 0.5437992 0.5853403 0.5853403 0.6665680 0.6665680 0.7270471 0.7270471 0.8169519 0.8169519 0.9355458 0.9355458 1.0860782 1.0860782 1.1683110 1.1683110 1.2625311 1.2625311 1.4019979 1.4019979 1.5702418 1.5702418 1.6617035 1.6617035 1.7897946 1.7897946 1.8572482 1.8572482 1.9119670 1.9119670 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26914 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851406 -1.9851406 -1.9848682 -1.9848682 -1.9824099 -1.9824099 -1.9797346 -1.9797346 -1.9789602 -1.9789602 -1.9788790 -1.9788790 -1.9768770 -1.9768770 -1.9754651 -1.9754651 -1.9744332 -1.9744332 -1.9729636 -1.9729636 -0.1646154 -0.1646154 -0.0142948 -0.0142948 0.1909905 0.1909905 0.3414693 0.3414693 0.4143392 0.4143392 0.4365429 0.4365429 0.5059194 0.5059194 0.5437867 0.5437867 0.5852770 0.5852770 0.6665684 0.6665684 0.7268238 0.7268238 0.8169769 0.8169769 0.9359896 0.9359896 1.0866585 1.0866585 1.1677186 1.1677186 1.2617973 1.2617973 1.4012486 1.4012486 1.5703132 1.5703132 1.6624293 1.6624293 1.7901851 1.7901851 1.8569684 1.8569684 1.9121404 1.9121404 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27027 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138480 -3.2138480 -1.9851403 -1.9851403 -1.9848687 -1.9848687 -1.9824099 -1.9824099 -1.9797345 -1.9797345 -1.9789604 -1.9789604 -1.9788790 -1.9788790 -1.9768769 -1.9768769 -1.9754647 -1.9754647 -1.9744329 -1.9744329 -1.9729641 -1.9729641 -0.1645563 -0.1645563 -0.0144006 -0.0144006 0.1909030 0.1909030 0.3416604 0.3416604 0.4141991 0.4141991 0.4365541 0.4365541 0.5061812 0.5061812 0.5437756 0.5437756 0.5852145 0.5852145 0.6665689 0.6665689 0.7266003 0.7266003 0.8170013 0.8170013 0.9364347 0.9364347 1.0872403 1.0872403 1.1671287 1.1671287 1.2610635 1.2610635 1.4004977 1.4004977 1.5703833 1.5703833 1.6631527 1.6631527 1.7905798 1.7905798 1.8566862 1.8566862 1.9123158 1.9123158 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27140 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851400 -1.9851400 -1.9848691 -1.9848691 -1.9824099 -1.9824099 -1.9797345 -1.9797345 -1.9789607 -1.9789607 -1.9788790 -1.9788790 -1.9768768 -1.9768768 -1.9754643 -1.9754643 -1.9744325 -1.9744325 -1.9729647 -1.9729647 -0.1644973 -0.1644973 -0.0145063 -0.0145063 0.1908159 0.1908159 0.3418515 0.3418515 0.4140589 0.4140589 0.4365653 0.4365653 0.5064416 0.5064416 0.5437658 0.5437658 0.5851526 0.5851526 0.6665692 0.6665692 0.7263764 0.7263764 0.8170254 0.8170254 0.9368810 0.9368810 1.0878236 1.0878236 1.1665412 1.1665412 1.2603297 1.2603297 1.3997452 1.3997452 1.5704520 1.5704520 1.6638736 1.6638736 1.7909789 1.7909789 1.8564020 1.8564020 1.9124931 1.9124931 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27252 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851397 -1.9851397 -1.9848695 -1.9848695 -1.9824099 -1.9824099 -1.9797344 -1.9797344 -1.9789610 -1.9789610 -1.9788791 -1.9788791 -1.9768767 -1.9768767 -1.9754639 -1.9754639 -1.9744322 -1.9744322 -1.9729652 -1.9729652 -0.1644382 -0.1644382 -0.0146121 -0.0146121 0.1907291 0.1907291 0.3420427 0.3420427 0.4139183 0.4139183 0.4365765 0.4365765 0.5067006 0.5067006 0.5437574 0.5437574 0.5850915 0.5850915 0.6665695 0.6665695 0.7261522 0.7261522 0.8170490 0.8170490 0.9373285 0.9373285 1.0884083 1.0884083 1.1659563 1.1659563 1.2595958 1.2595958 1.3989910 1.3989910 1.5705195 1.5705195 1.6645920 1.6645920 1.7913820 1.7913820 1.8561158 1.8561158 1.9126721 1.9126721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27365 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851393 -1.9851393 -1.9848699 -1.9848699 -1.9824099 -1.9824099 -1.9797343 -1.9797343 -1.9789612 -1.9789612 -1.9788791 -1.9788791 -1.9768767 -1.9768767 -1.9754636 -1.9754636 -1.9744319 -1.9744319 -1.9729658 -1.9729658 -0.1643790 -0.1643790 -0.0147178 -0.0147178 0.1906427 0.1906427 0.3422339 0.3422339 0.4137775 0.4137775 0.4365876 0.4365876 0.5069582 0.5069582 0.5437504 0.5437504 0.5850311 0.5850311 0.6665698 0.6665698 0.7259277 0.7259277 0.8170721 0.8170721 0.9377773 0.9377773 1.0889944 1.0889944 1.1653738 1.1653738 1.2588618 1.2588618 1.3982352 1.3982352 1.5705857 1.5705857 1.6653077 1.6653077 1.7917893 1.7917893 1.8558281 1.8558281 1.9128527 1.9128527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27477 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851390 -1.9851390 -1.9848703 -1.9848703 -1.9824100 -1.9824100 -1.9797342 -1.9797342 -1.9789615 -1.9789615 -1.9788791 -1.9788791 -1.9768766 -1.9768766 -1.9754632 -1.9754632 -1.9744315 -1.9744315 -1.9729664 -1.9729664 -0.1643199 -0.1643199 -0.0148235 -0.0148235 0.1905566 0.1905566 0.3424252 0.3424252 0.4136365 0.4136365 0.4365987 0.4365987 0.5072142 0.5072142 0.5437449 0.5437449 0.5849715 0.5849715 0.6665699 0.6665699 0.7257029 0.7257029 0.8170948 0.8170948 0.9382271 0.9382271 1.0895819 1.0895819 1.1647939 1.1647939 1.2581279 1.2581279 1.3974779 1.3974779 1.5706506 1.5706506 1.6660208 1.6660208 1.7922005 1.7922005 1.8555390 1.8555390 1.9130348 1.9130348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27590 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851387 -1.9851387 -1.9848707 -1.9848707 -1.9824100 -1.9824100 -1.9797342 -1.9797342 -1.9789617 -1.9789617 -1.9788791 -1.9788791 -1.9768765 -1.9768765 -1.9754628 -1.9754628 -1.9744312 -1.9744312 -1.9729669 -1.9729669 -0.1642608 -0.1642608 -0.0149291 -0.0149291 0.1904710 0.1904710 0.3426166 0.3426166 0.4134952 0.4134952 0.4366098 0.4366098 0.5074687 0.5074687 0.5437408 0.5437408 0.5849127 0.5849127 0.6665701 0.6665701 0.7254778 0.7254778 0.8171171 0.8171171 0.9386782 0.9386782 1.0901709 1.0901709 1.1642164 1.1642164 1.2573941 1.2573941 1.3967190 1.3967190 1.5707143 1.5707143 1.6667312 1.6667312 1.7926156 1.7926156 1.8552487 1.8552487 1.9132182 1.9132182 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27703 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851384 -1.9851384 -1.9848711 -1.9848711 -1.9824100 -1.9824100 -1.9797341 -1.9797341 -1.9789620 -1.9789620 -1.9788791 -1.9788791 -1.9768764 -1.9768764 -1.9754624 -1.9754624 -1.9744308 -1.9744308 -1.9729675 -1.9729675 -0.1642016 -0.1642016 -0.0150347 -0.0150347 0.1903856 0.1903856 0.3428080 0.3428080 0.4133537 0.4133537 0.4366209 0.4366209 0.5077217 0.5077217 0.5437382 0.5437382 0.5848547 0.5848547 0.6665701 0.6665701 0.7252525 0.7252525 0.8171389 0.8171389 0.9391304 0.9391304 1.0907612 1.0907612 1.1636416 1.1636416 1.2566602 1.2566602 1.3959585 1.3959585 1.5707768 1.5707768 1.6674389 1.6674389 1.7930345 1.7930345 1.8549575 1.8549575 1.9134029 1.9134029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27815 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851381 -1.9851381 -1.9848715 -1.9848715 -1.9824100 -1.9824100 -1.9797340 -1.9797340 -1.9789622 -1.9789622 -1.9788792 -1.9788792 -1.9768764 -1.9768764 -1.9754621 -1.9754621 -1.9744305 -1.9744305 -1.9729680 -1.9729680 -0.1641425 -0.1641425 -0.0151403 -0.0151403 0.1903007 0.1903007 0.3429994 0.3429994 0.4132120 0.4132120 0.4366320 0.4366320 0.5079730 0.5079730 0.5437371 0.5437371 0.5847975 0.5847975 0.6665701 0.6665701 0.7250268 0.7250268 0.8171604 0.8171604 0.9395838 0.9395838 1.0913529 1.0913529 1.1630693 1.1630693 1.2559265 1.2559265 1.3951966 1.3951966 1.5708382 1.5708382 1.6681437 1.6681437 1.7934570 1.7934570 1.8546655 1.8546655 1.9135888 1.9135888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27928 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851377 -1.9851377 -1.9848719 -1.9848719 -1.9824100 -1.9824100 -1.9797339 -1.9797339 -1.9789625 -1.9789625 -1.9788792 -1.9788792 -1.9768763 -1.9768763 -1.9754617 -1.9754617 -1.9744302 -1.9744302 -1.9729686 -1.9729686 -0.1640833 -0.1640833 -0.0152458 -0.0152458 0.1902162 0.1902162 0.3431910 0.3431910 0.4130700 0.4130700 0.4366430 0.4366430 0.5082226 0.5082226 0.5437375 0.5437375 0.5847411 0.5847411 0.6665700 0.6665700 0.7248009 0.7248009 0.8171814 0.8171814 0.9400382 0.9400382 1.0919459 1.0919459 1.1624995 1.1624995 1.2551928 1.2551928 1.3944332 1.3944332 1.5708983 1.5708983 1.6688457 1.6688457 1.7938830 1.7938830 1.8543732 1.8543732 1.9137758 1.9137758 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 817.697 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28041 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851374 -1.9851374 -1.9848723 -1.9848723 -1.9824100 -1.9824100 -1.9797339 -1.9797339 -1.9789627 -1.9789627 -1.9788792 -1.9788792 -1.9768762 -1.9768762 -1.9754613 -1.9754613 -1.9744298 -1.9744298 -1.9729692 -1.9729692 -0.1640241 -0.1640241 -0.0153513 -0.0153513 0.1901320 0.1901320 0.3433825 0.3433825 0.4129277 0.4129277 0.4366540 0.4366540 0.5084706 0.5084706 0.5437395 0.5437395 0.5846856 0.5846856 0.6665699 0.6665699 0.7245746 0.7245746 0.8172019 0.8172019 0.9404938 0.9404938 1.0925403 1.0925403 1.1619324 1.1619324 1.2544593 1.2544593 1.3936684 1.3936684 1.5709574 1.5709574 1.6695448 1.6695448 1.7943124 1.7943124 1.8540806 1.8540806 1.9139637 1.9139637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28153 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392533 -3.2392533 -3.2138479 -3.2138479 -1.9851371 -1.9851371 -1.9848727 -1.9848727 -1.9824100 -1.9824100 -1.9797338 -1.9797338 -1.9789630 -1.9789630 -1.9788792 -1.9788792 -1.9768761 -1.9768761 -1.9754609 -1.9754609 -1.9744295 -1.9744295 -1.9729697 -1.9729697 -0.1639650 -0.1639650 -0.0154567 -0.0154567 0.1900482 0.1900482 0.3435741 0.3435741 0.4127852 0.4127852 0.4366650 0.4366650 0.5087168 0.5087168 0.5437430 0.5437430 0.5846309 0.5846309 0.6665696 0.6665696 0.7243481 0.7243481 0.8172221 0.8172221 0.9409505 0.9409505 1.0931360 1.0931360 1.1613679 1.1613679 1.2537258 1.2537258 1.3929021 1.3929021 1.5710153 1.5710153 1.6702410 1.6702410 1.7947451 1.7947451 1.8537880 1.8537880 1.9141525 1.9141525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 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 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 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 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28266 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488871 -3.2488871 -3.2392537 -3.2392537 -3.2138491 -3.2138491 -1.9851413 -1.9851413 -1.9848779 -1.9848779 -1.9824104 -1.9824104 -1.9797410 -1.9797410 -1.9789639 -1.9789639 -1.9788856 -1.9788856 -1.9769138 -1.9769138 -1.9754607 -1.9754607 -1.9744493 -1.9744493 -1.9729818 -1.9729818 -0.1639059 -0.1639059 -0.0155622 -0.0155622 0.1899647 0.1899647 0.3437648 0.3437648 0.4126417 0.4126417 0.4366760 0.4366760 0.5089612 0.5089612 0.5437471 0.5437471 0.5845683 0.5845683 0.6665675 0.6665675 0.7241182 0.7241182 0.8172412 0.8172412 0.9414077 0.9414077 1.0937319 1.0937319 1.1608049 1.1608049 1.2529920 1.2529920 1.3921343 1.3921343 1.5710715 1.5710715 1.6709321 1.6709321 1.7951776 1.7951776 1.8534937 1.8534937 1.9143396 1.9143396 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28378 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392542 -3.2392542 -3.2138501 -3.2138501 -1.9851469 -1.9851469 -1.9848882 -1.9848882 -1.9824220 -1.9824220 -1.9797516 -1.9797516 -1.9789682 -1.9789682 -1.9789064 -1.9789064 -1.9769269 -1.9769269 -1.9754739 -1.9754739 -1.9744713 -1.9744713 -1.9729850 -1.9729850 -0.1638468 -0.1638468 -0.0156676 -0.0156676 0.1898816 0.1898816 0.3439560 0.3439560 0.4124967 0.4124967 0.4366861 0.4366861 0.5092026 0.5092026 0.5437509 0.5437509 0.5845120 0.5845120 0.6665660 0.6665660 0.7238877 0.7238877 0.8172554 0.8172554 0.9418622 0.9418622 1.0943285 1.0943285 1.1602453 1.1602453 1.2522583 1.2522583 1.3913629 1.3913629 1.5711265 1.5711265 1.6716211 1.6716211 1.7956133 1.7956133 1.8531959 1.8531959 1.9145299 1.9145299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28491 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392542 -3.2392542 -3.2138501 -3.2138501 -1.9851466 -1.9851466 -1.9848887 -1.9848887 -1.9824221 -1.9824221 -1.9797515 -1.9797515 -1.9789684 -1.9789684 -1.9789065 -1.9789065 -1.9769269 -1.9769269 -1.9754736 -1.9754736 -1.9744711 -1.9744711 -1.9729856 -1.9729856 -0.1637877 -0.1637877 -0.0157728 -0.0157728 0.1897989 0.1897989 0.3441477 0.3441477 0.4123534 0.4123534 0.4366971 0.4366971 0.5094433 0.5094433 0.5437592 0.5437592 0.5844600 0.5844600 0.6665656 0.6665656 0.7236604 0.7236604 0.8172743 0.8172743 0.9423220 0.9423220 1.0949282 1.0949282 1.1596887 1.1596887 1.2515253 1.2515253 1.3905925 1.3905925 1.5711812 1.5711812 1.6723082 1.6723082 1.7960548 1.7960548 1.8529048 1.8529048 1.9147209 1.9147209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28604 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392542 -3.2392542 -3.2138501 -3.2138501 -1.9851463 -1.9851463 -1.9848891 -1.9848891 -1.9824221 -1.9824221 -1.9797515 -1.9797515 -1.9789687 -1.9789687 -1.9789066 -1.9789066 -1.9769269 -1.9769269 -1.9754732 -1.9754732 -1.9744708 -1.9744708 -1.9729862 -1.9729862 -0.1637286 -0.1637286 -0.0158779 -0.0158779 0.1897167 0.1897167 0.3443395 0.3443395 0.4122100 0.4122100 0.4367080 0.4367080 0.5096822 0.5096822 0.5437692 0.5437692 0.5844089 0.5844089 0.6665651 0.6665651 0.7234328 0.7234328 0.8172929 0.8172929 0.9427829 0.9427829 1.0955290 1.0955290 1.1591348 1.1591348 1.2507926 1.2507926 1.3898207 1.3898207 1.5712349 1.5712349 1.6729921 1.6729921 1.7964990 1.7964990 1.8526147 1.8526147 1.9149125 1.9149125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28716 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851552 -1.9851552 -1.9848967 -1.9848967 -1.9824277 -1.9824277 -1.9797616 -1.9797616 -1.9789703 -1.9789703 -1.9789135 -1.9789135 -1.9769578 -1.9769578 -1.9754969 -1.9754969 -1.9745166 -1.9745166 -1.9729874 -1.9729874 -0.1636695 -0.1636695 -0.0159829 -0.0159829 0.1896345 0.1896345 0.3445305 0.3445305 0.4120657 0.4120657 0.4367181 0.4367181 0.5099187 0.5099187 0.5437808 0.5437808 0.5843549 0.5843549 0.6665584 0.6665584 0.7232035 0.7232035 0.8173107 0.8173107 0.9432447 0.9432447 1.0961308 1.0961308 1.1585832 1.1585832 1.2500591 1.2500591 1.3890464 1.3890464 1.5712814 1.5712814 1.6736695 1.6736695 1.7969381 1.7969381 1.8523241 1.8523241 1.9150987 1.9150987 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28829 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851549 -1.9851549 -1.9848972 -1.9848972 -1.9824278 -1.9824278 -1.9797615 -1.9797615 -1.9789706 -1.9789706 -1.9789136 -1.9789136 -1.9769577 -1.9769577 -1.9754965 -1.9754965 -1.9745165 -1.9745165 -1.9729880 -1.9729880 -0.1636105 -0.1636105 -0.0160879 -0.0160879 0.1895530 0.1895530 0.3447224 0.3447224 0.4119217 0.4119217 0.4367290 0.4367290 0.5101536 0.5101536 0.5437941 0.5437941 0.5843057 0.5843057 0.6665577 0.6665577 0.7229754 0.7229754 0.8173285 0.8173285 0.9437076 0.9437076 1.0967342 1.0967342 1.1580347 1.1580347 1.2493268 1.2493268 1.3882720 1.3882720 1.5713330 1.5713330 1.6743471 1.6743471 1.7973869 1.7973869 1.8520369 1.8520369 1.9152913 1.9152913 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28941 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851546 -1.9851546 -1.9848977 -1.9848977 -1.9824278 -1.9824278 -1.9797614 -1.9797614 -1.9789708 -1.9789708 -1.9789136 -1.9789136 -1.9769577 -1.9769577 -1.9754961 -1.9754961 -1.9745163 -1.9745163 -1.9729885 -1.9729885 -0.1635515 -0.1635515 -0.0161927 -0.0161927 0.1894719 0.1894719 0.3449142 0.3449142 0.4117775 0.4117775 0.4367398 0.4367398 0.5103865 0.5103865 0.5438092 0.5438092 0.5842575 0.5842575 0.6665569 0.6665569 0.7227470 0.7227470 0.8173459 0.8173459 0.9441714 0.9441714 1.0973387 1.0973387 1.1574889 1.1574889 1.2485949 1.2485949 1.3874963 1.3874963 1.5713837 1.5713837 1.6750215 1.6750215 1.7978377 1.7978377 1.8517515 1.8517515 1.9154842 1.9154842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29054 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851543 -1.9851543 -1.9848982 -1.9848982 -1.9824279 -1.9824279 -1.9797614 -1.9797614 -1.9789710 -1.9789710 -1.9789137 -1.9789137 -1.9769576 -1.9769576 -1.9754958 -1.9754958 -1.9745162 -1.9745162 -1.9729891 -1.9729891 -0.1634925 -0.1634925 -0.0162974 -0.0162974 0.1893912 0.1893912 0.3451061 0.3451061 0.4116330 0.4116330 0.4367506 0.4367506 0.5106173 0.5106173 0.5438259 0.5438259 0.5842103 0.5842103 0.6665561 0.6665561 0.7225184 0.7225184 0.8173630 0.8173630 0.9446362 0.9446362 1.0979445 1.0979445 1.1569459 1.1569459 1.2478633 1.2478633 1.3867193 1.3867193 1.5714334 1.5714334 1.6756926 1.6756926 1.7982903 1.7982903 1.8514682 1.8514682 1.9156775 1.9156775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29167 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851539 -1.9851539 -1.9848987 -1.9848987 -1.9824280 -1.9824280 -1.9797613 -1.9797613 -1.9789713 -1.9789713 -1.9789138 -1.9789138 -1.9769575 -1.9769575 -1.9754954 -1.9754954 -1.9745161 -1.9745161 -1.9729897 -1.9729897 -0.1634335 -0.1634335 -0.0164020 -0.0164020 0.1893109 0.1893109 0.3452981 0.3452981 0.4114883 0.4114883 0.4367614 0.4367614 0.5108461 0.5108461 0.5438444 0.5438444 0.5841641 0.5841641 0.6665552 0.6665552 0.7222896 0.7222896 0.8173797 0.8173797 0.9451020 0.9451020 1.0985514 1.0985514 1.1564057 1.1564057 1.2471319 1.2471319 1.3859411 1.3859411 1.5714821 1.5714821 1.6763605 1.6763605 1.7987443 1.7987443 1.8511873 1.8511873 1.9158712 1.9158712 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29279 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851536 -1.9851536 -1.9848992 -1.9848992 -1.9824280 -1.9824280 -1.9797612 -1.9797612 -1.9789715 -1.9789715 -1.9789139 -1.9789139 -1.9769574 -1.9769574 -1.9754950 -1.9754950 -1.9745159 -1.9745159 -1.9729903 -1.9729903 -0.1633746 -0.1633746 -0.0165065 -0.0165065 0.1892310 0.1892310 0.3454900 0.3454900 0.4113434 0.4113434 0.4367721 0.4367721 0.5110727 0.5110727 0.5438647 0.5438647 0.5841190 0.5841190 0.6665542 0.6665542 0.7220606 0.7220606 0.8173960 0.8173960 0.9455686 0.9455686 1.0991595 1.0991595 1.1558683 1.1558683 1.2464009 1.2464009 1.3851617 1.3851617 1.5715299 1.5715299 1.6770251 1.6770251 1.7991997 1.7991997 1.8509092 1.8509092 1.9160651 1.9160651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29392 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851533 -1.9851533 -1.9848996 -1.9848996 -1.9824281 -1.9824281 -1.9797611 -1.9797611 -1.9789717 -1.9789717 -1.9789140 -1.9789140 -1.9769574 -1.9769574 -1.9754947 -1.9754947 -1.9745158 -1.9745158 -1.9729909 -1.9729909 -0.1633157 -0.1633157 -0.0166108 -0.0166108 0.1891514 0.1891514 0.3456820 0.3456820 0.4111982 0.4111982 0.4367828 0.4367828 0.5112971 0.5112971 0.5438867 0.5438867 0.5840749 0.5840749 0.6665531 0.6665531 0.7218313 0.7218313 0.8174119 0.8174119 0.9460362 0.9460362 1.0997687 1.0997687 1.1553338 1.1553338 1.2456703 1.2456703 1.3843811 1.3843811 1.5715768 1.5715768 1.6776864 1.6776864 1.7996560 1.7996560 1.8506341 1.8506341 1.9162592 1.9162592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29505 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851530 -1.9851530 -1.9849001 -1.9849001 -1.9824282 -1.9824282 -1.9797610 -1.9797610 -1.9789720 -1.9789720 -1.9789141 -1.9789141 -1.9769573 -1.9769573 -1.9754943 -1.9754943 -1.9745156 -1.9745156 -1.9729914 -1.9729914 -0.1632568 -0.1632568 -0.0167151 -0.0167151 0.1890723 0.1890723 0.3458740 0.3458740 0.4110527 0.4110527 0.4367935 0.4367935 0.5115193 0.5115193 0.5439105 0.5439105 0.5840318 0.5840318 0.6665520 0.6665520 0.7216018 0.7216018 0.8174275 0.8174275 0.9465047 0.9465047 1.1003790 1.1003790 1.1548021 1.1548021 1.2449400 1.2449400 1.3835993 1.3835993 1.5716228 1.5716228 1.6783443 1.6783443 1.8001131 1.8001131 1.8503625 1.8503625 1.9164535 1.9164535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29617 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851526 -1.9851526 -1.9849006 -1.9849006 -1.9824282 -1.9824282 -1.9797610 -1.9797610 -1.9789722 -1.9789722 -1.9789142 -1.9789142 -1.9769572 -1.9769572 -1.9754939 -1.9754939 -1.9745155 -1.9745155 -1.9729920 -1.9729920 -0.1631980 -0.1631980 -0.0168192 -0.0168192 0.1889936 0.1889936 0.3460661 0.3460661 0.4109071 0.4109071 0.4368042 0.4368042 0.5117392 0.5117392 0.5439361 0.5439361 0.5839898 0.5839898 0.6665507 0.6665507 0.7213721 0.7213721 0.8174428 0.8174428 0.9469741 0.9469741 1.1009904 1.1009904 1.1542733 1.1542733 1.2442102 1.2442102 1.3828163 1.3828163 1.5716680 1.5716680 1.6789989 1.6789989 1.8005706 1.8005706 1.8500945 1.8500945 1.9166480 1.9166480 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29730 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851523 -1.9851523 -1.9849011 -1.9849011 -1.9824283 -1.9824283 -1.9797609 -1.9797609 -1.9789724 -1.9789724 -1.9789143 -1.9789143 -1.9769572 -1.9769572 -1.9754935 -1.9754935 -1.9745154 -1.9745154 -1.9729926 -1.9729926 -0.1631392 -0.1631392 -0.0169231 -0.0169231 0.1889153 0.1889153 0.3462581 0.3462581 0.4107611 0.4107611 0.4368148 0.4368148 0.5119569 0.5119569 0.5439634 0.5439634 0.5839490 0.5839490 0.6665494 0.6665494 0.7211422 0.7211422 0.8174577 0.8174577 0.9474444 0.9474444 1.1016028 1.1016028 1.1537473 1.1537473 1.2434808 1.2434808 1.3820322 1.3820322 1.5717122 1.5717122 1.6796502 1.6796502 1.8010281 1.8010281 1.8498306 1.8498306 1.9168426 1.9168426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29842 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851520 -1.9851520 -1.9849016 -1.9849016 -1.9824284 -1.9824284 -1.9797608 -1.9797608 -1.9789727 -1.9789727 -1.9789143 -1.9789143 -1.9769571 -1.9769571 -1.9754932 -1.9754932 -1.9745152 -1.9745152 -1.9729931 -1.9729931 -0.1630805 -0.1630805 -0.0170269 -0.0170269 0.1888374 0.1888374 0.3464502 0.3464502 0.4106150 0.4106150 0.4368254 0.4368254 0.5121722 0.5121722 0.5439926 0.5439926 0.5839092 0.5839092 0.6665479 0.6665479 0.7209121 0.7209121 0.8174722 0.8174722 0.9479155 0.9479155 1.1022163 1.1022163 1.1532244 1.1532244 1.2427518 1.2427518 1.3812469 1.3812469 1.5717556 1.5717556 1.6802980 1.6802980 1.8014854 1.8014854 1.8495711 1.8495711 1.9170373 1.9170373 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29955 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851517 -1.9851517 -1.9849021 -1.9849021 -1.9824284 -1.9824284 -1.9797607 -1.9797607 -1.9789729 -1.9789729 -1.9789144 -1.9789144 -1.9769570 -1.9769570 -1.9754928 -1.9754928 -1.9745151 -1.9745151 -1.9729937 -1.9729937 -0.1630219 -0.1630219 -0.0171306 -0.0171306 0.1887598 0.1887598 0.3466423 0.3466423 0.4104686 0.4104686 0.4368360 0.4368360 0.5123852 0.5123852 0.5440237 0.5440237 0.5838706 0.5838706 0.6665464 0.6665464 0.7206818 0.7206818 0.8174865 0.8174865 0.9483874 0.9483874 1.1028307 1.1028307 1.1527044 1.1527044 1.2420233 1.2420233 1.3804606 1.3804606 1.5717982 1.5717982 1.6809424 1.6809424 1.8019421 1.8019421 1.8493165 1.8493165 1.9172320 1.9172320 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30068 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851513 -1.9851513 -1.9849026 -1.9849026 -1.9824285 -1.9824285 -1.9797606 -1.9797606 -1.9789731 -1.9789731 -1.9789145 -1.9789145 -1.9769569 -1.9769569 -1.9754924 -1.9754924 -1.9745149 -1.9745149 -1.9729943 -1.9729943 -0.1629633 -0.1629633 -0.0172341 -0.0172341 0.1886827 0.1886827 0.3468344 0.3468344 0.4103219 0.4103219 0.4368465 0.4368465 0.5125958 0.5125958 0.5440565 0.5440565 0.5838331 0.5838331 0.6665448 0.6665448 0.7204513 0.7204513 0.8175004 0.8175004 0.9488601 0.9488601 1.1034461 1.1034461 1.1521874 1.1521874 1.2412953 1.2412953 1.3796731 1.3796731 1.5718400 1.5718400 1.6815834 1.6815834 1.8023977 1.8023977 1.8490671 1.8490671 1.9174269 1.9174269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30180 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851510 -1.9851510 -1.9849030 -1.9849030 -1.9824285 -1.9824285 -1.9797605 -1.9797605 -1.9789734 -1.9789734 -1.9789146 -1.9789146 -1.9769569 -1.9769569 -1.9754921 -1.9754921 -1.9745148 -1.9745148 -1.9729948 -1.9729948 -0.1629047 -0.1629047 -0.0173375 -0.0173375 0.1886060 0.1886060 0.3470265 0.3470265 0.4101750 0.4101750 0.4368570 0.4368570 0.5128040 0.5128040 0.5440912 0.5440912 0.5837968 0.5837968 0.6665431 0.6665431 0.7202206 0.7202206 0.8175139 0.8175139 0.9493336 0.9493336 1.1040624 1.1040624 1.1516734 1.1516734 1.2405678 1.2405678 1.3788846 1.3788846 1.5718809 1.5718809 1.6822210 1.6822210 1.8028519 1.8028519 1.8488233 1.8488233 1.9176218 1.9176218 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30293 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488873 -3.2488873 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851507 -1.9851507 -1.9849035 -1.9849035 -1.9824286 -1.9824286 -1.9797604 -1.9797604 -1.9789736 -1.9789736 -1.9789147 -1.9789147 -1.9769568 -1.9769568 -1.9754917 -1.9754917 -1.9745147 -1.9745147 -1.9729954 -1.9729954 -0.1628463 -0.1628463 -0.0174407 -0.0174407 0.1885297 0.1885297 0.3472187 0.3472187 0.4100279 0.4100279 0.4368675 0.4368675 0.5130097 0.5130097 0.5441278 0.5441278 0.5837617 0.5837617 0.6665413 0.6665413 0.7199898 0.7199898 0.8175272 0.8175272 0.9498079 0.9498079 1.1046796 1.1046796 1.1511626 1.1511626 1.2398408 1.2398408 1.3780950 1.3780950 1.5719211 1.5719211 1.6828551 1.6828551 1.8033043 1.8033043 1.8485856 1.8485856 1.9178167 1.9178167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30405 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851503 -1.9851503 -1.9849040 -1.9849040 -1.9824287 -1.9824287 -1.9797604 -1.9797604 -1.9789738 -1.9789738 -1.9789148 -1.9789148 -1.9769567 -1.9769567 -1.9754913 -1.9754913 -1.9745145 -1.9745145 -1.9729960 -1.9729960 -0.1627879 -0.1627879 -0.0175437 -0.0175437 0.1884538 0.1884538 0.3474108 0.3474108 0.4098805 0.4098805 0.4368779 0.4368779 0.5132130 0.5132130 0.5441662 0.5441662 0.5837278 0.5837278 0.6665394 0.6665394 0.7197588 0.7197588 0.8175401 0.8175401 0.9502830 0.9502830 1.1052976 1.1052976 1.1506548 1.1506548 1.2391144 1.2391144 1.3773044 1.3773044 1.5719604 1.5719604 1.6834857 1.6834857 1.8037544 1.8037544 1.8483545 1.8483545 1.9180117 1.9180117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30518 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851500 -1.9851500 -1.9849045 -1.9849045 -1.9824287 -1.9824287 -1.9797603 -1.9797603 -1.9789740 -1.9789740 -1.9789148 -1.9789148 -1.9769566 -1.9769566 -1.9754910 -1.9754910 -1.9745144 -1.9745144 -1.9729965 -1.9729965 -0.1627295 -0.1627295 -0.0176465 -0.0176465 0.1883784 0.1883784 0.3476030 0.3476030 0.4097328 0.4097328 0.4368883 0.4368883 0.5134137 0.5134137 0.5442064 0.5442064 0.5836951 0.5836951 0.6665375 0.6665375 0.7195276 0.7195276 0.8175527 0.8175527 0.9507588 0.9507588 1.1059164 1.1059164 1.1501503 1.1501503 1.2383886 1.2383886 1.3765128 1.3765128 1.5719990 1.5719990 1.6841129 1.6841129 1.8042018 1.8042018 1.8481303 1.8481303 1.9182066 1.9182066 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30631 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851497 -1.9851497 -1.9849050 -1.9849050 -1.9824288 -1.9824288 -1.9797602 -1.9797602 -1.9789743 -1.9789743 -1.9789149 -1.9789149 -1.9769566 -1.9769566 -1.9754906 -1.9754906 -1.9745142 -1.9745142 -1.9729971 -1.9729971 -0.1626713 -0.1626713 -0.0177492 -0.0177492 0.1883033 0.1883033 0.3477951 0.3477951 0.4095850 0.4095850 0.4368987 0.4368987 0.5136119 0.5136119 0.5442485 0.5442485 0.5836637 0.5836637 0.6665354 0.6665354 0.7192962 0.7192962 0.8175651 0.8175651 0.9512353 0.9512353 1.1065360 1.1065360 1.1496489 1.1496489 1.2376634 1.2376634 1.3757202 1.3757202 1.5720369 1.5720369 1.6847367 1.6847367 1.8046459 1.8046459 1.8479137 1.8479137 1.9184016 1.9184016 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30743 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851493 -1.9851493 -1.9849054 -1.9849054 -1.9824288 -1.9824288 -1.9797601 -1.9797601 -1.9789745 -1.9789745 -1.9789150 -1.9789150 -1.9769565 -1.9769565 -1.9754902 -1.9754902 -1.9745141 -1.9745141 -1.9729976 -1.9729976 -0.1626131 -0.1626131 -0.0178516 -0.0178516 0.1882286 0.1882286 0.3479873 0.3479873 0.4094369 0.4094369 0.4369090 0.4369090 0.5138075 0.5138075 0.5442925 0.5442925 0.5836336 0.5836336 0.6665332 0.6665332 0.7190647 0.7190647 0.8175771 0.8175771 0.9517125 0.9517125 1.1071562 1.1071562 1.1491508 1.1491508 1.2369388 1.2369388 1.3749266 1.3749266 1.5720740 1.5720740 1.6853570 1.6853570 1.8050862 1.8050862 1.8477051 1.8477051 1.9185966 1.9185966 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30856 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851490 -1.9851490 -1.9849059 -1.9849059 -1.9824289 -1.9824289 -1.9797600 -1.9797600 -1.9789747 -1.9789747 -1.9789151 -1.9789151 -1.9769564 -1.9769564 -1.9754899 -1.9754899 -1.9745139 -1.9745139 -1.9729982 -1.9729982 -0.1625550 -0.1625550 -0.0179539 -0.0179539 0.1881544 0.1881544 0.3481795 0.3481795 0.4092885 0.4092885 0.4369193 0.4369193 0.5140005 0.5140005 0.5443384 0.5443384 0.5836047 0.5836047 0.6665309 0.6665309 0.7188331 0.7188331 0.8175888 0.8175888 0.9521904 0.9521904 1.1077771 1.1077771 1.1486560 1.1486560 1.2362148 1.2362148 1.3741320 1.3741320 1.5721104 1.5721104 1.6859738 1.6859738 1.8055222 1.8055222 1.8475051 1.8475051 1.9187916 1.9187916 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30968 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138503 -3.2138503 -1.9851487 -1.9851487 -1.9849064 -1.9849064 -1.9824290 -1.9824290 -1.9797599 -1.9797599 -1.9789749 -1.9789749 -1.9789152 -1.9789152 -1.9769563 -1.9769563 -1.9754895 -1.9754895 -1.9745138 -1.9745138 -1.9729988 -1.9729988 -0.1624970 -0.1624970 -0.0180560 -0.0180560 0.1880806 0.1880806 0.3483717 0.3483717 0.4091399 0.4091399 0.4369296 0.4369296 0.5141909 0.5141909 0.5443861 0.5443861 0.5835771 0.5835771 0.6665285 0.6665285 0.7186013 0.7186013 0.8176002 0.8176002 0.9526690 0.9526690 1.1083986 1.1083986 1.1481646 1.1481646 1.2354916 1.2354916 1.3733365 1.3733365 1.5721460 1.5721460 1.6865871 1.6865871 1.8059532 1.8059532 1.8473142 1.8473142 1.9189866 1.9189866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31081 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9851483 -1.9851483 -1.9849069 -1.9849069 -1.9824290 -1.9824290 -1.9797599 -1.9797599 -1.9789752 -1.9789752 -1.9789152 -1.9789152 -1.9769563 -1.9769563 -1.9754891 -1.9754891 -1.9745137 -1.9745137 -1.9729993 -1.9729993 -0.1624390 -0.1624390 -0.0181579 -0.0181579 0.1880071 0.1880071 0.3485639 0.3485639 0.4089911 0.4089911 0.4369398 0.4369398 0.5143786 0.5143786 0.5444356 0.5444356 0.5835509 0.5835509 0.6665260 0.6665260 0.7183694 0.7183694 0.8176113 0.8176113 0.9531482 0.9531482 1.1090206 1.1090206 1.1476766 1.1476766 1.2347690 1.2347690 1.3725400 1.3725400 1.5721810 1.5721810 1.6871969 1.6871969 1.8063788 1.8063788 1.8471331 1.8471331 1.9191816 1.9191816 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31194 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9851480 -1.9851480 -1.9849074 -1.9849074 -1.9824291 -1.9824291 -1.9797598 -1.9797598 -1.9789754 -1.9789754 -1.9789153 -1.9789153 -1.9769562 -1.9769562 -1.9754888 -1.9754888 -1.9745135 -1.9745135 -1.9729999 -1.9729999 -0.1623812 -0.1623812 -0.0182595 -0.0182595 0.1879341 0.1879341 0.3487561 0.3487561 0.4088420 0.4088420 0.4369500 0.4369500 0.5145637 0.5145637 0.5444870 0.5444870 0.5835260 0.5835260 0.6665234 0.6665234 0.7181374 0.7181374 0.8176221 0.8176221 0.9536281 0.9536281 1.1096430 1.1096430 1.1471922 1.1471922 1.2340472 1.2340472 1.3717427 1.3717427 1.5722153 1.5722153 1.6878033 1.6878033 1.8067982 1.8067982 1.8469622 1.8469622 1.9193767 1.9193767 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31306 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9851477 -1.9851477 -1.9849078 -1.9849078 -1.9824291 -1.9824291 -1.9797597 -1.9797597 -1.9789756 -1.9789756 -1.9789154 -1.9789154 -1.9769561 -1.9769561 -1.9754884 -1.9754884 -1.9745134 -1.9745134 -1.9730004 -1.9730004 -0.1623234 -0.1623234 -0.0183610 -0.0183610 0.1878616 0.1878616 0.3489483 0.3489483 0.4086927 0.4086927 0.4369602 0.4369602 0.5147461 0.5147461 0.5445403 0.5445403 0.5835024 0.5835024 0.6665207 0.6665207 0.7179053 0.7179053 0.8176327 0.8176327 0.9541085 0.9541085 1.1102658 1.1102658 1.1467113 1.1467113 1.2333262 1.2333262 1.3709444 1.3709444 1.5722489 1.5722489 1.6884062 1.6884062 1.8072109 1.8072109 1.8468023 1.8468023 1.9195718 1.9195718 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31419 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9851473 -1.9851473 -1.9849083 -1.9849083 -1.9824292 -1.9824292 -1.9797596 -1.9797596 -1.9789758 -1.9789758 -1.9789155 -1.9789155 -1.9769560 -1.9769560 -1.9754881 -1.9754881 -1.9745132 -1.9745132 -1.9730010 -1.9730010 -0.1622658 -0.1622658 -0.0184622 -0.0184622 0.1877894 0.1877894 0.3491404 0.3491404 0.4085431 0.4085431 0.4369703 0.4369703 0.5149257 0.5149257 0.5445954 0.5445954 0.5834802 0.5834802 0.6665179 0.6665179 0.7176730 0.7176730 0.8176429 0.8176429 0.9545896 0.9545896 1.1108888 1.1108888 1.1462341 1.1462341 1.2326059 1.2326059 1.3701452 1.3701452 1.5722818 1.5722818 1.6890057 1.6890057 1.8076161 1.8076161 1.8466540 1.8466540 1.9197669 1.9197669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31532 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9851470 -1.9851470 -1.9849088 -1.9849088 -1.9824293 -1.9824293 -1.9797595 -1.9797595 -1.9789760 -1.9789760 -1.9789155 -1.9789155 -1.9769559 -1.9769559 -1.9754877 -1.9754877 -1.9745131 -1.9745131 -1.9730015 -1.9730015 -0.1622082 -0.1622082 -0.0185632 -0.0185632 0.1877176 0.1877176 0.3493326 0.3493326 0.4083933 0.4083933 0.4369804 0.4369804 0.5151027 0.5151027 0.5446523 0.5446523 0.5834595 0.5834595 0.6665150 0.6665150 0.7174407 0.7174407 0.8176529 0.8176529 0.9550712 0.9550712 1.1115121 1.1115121 1.1457608 1.1457608 1.2318864 1.2318864 1.3693452 1.3693452 1.5723141 1.5723141 1.6896017 1.6896017 1.8080131 1.8080131 1.8465179 1.8465179 1.9199622 1.9199622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31644 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851466 -1.9851466 -1.9849093 -1.9849093 -1.9824293 -1.9824293 -1.9797594 -1.9797594 -1.9789762 -1.9789762 -1.9789156 -1.9789156 -1.9769559 -1.9769559 -1.9754873 -1.9754873 -1.9745129 -1.9745129 -1.9730021 -1.9730021 -0.1621508 -0.1621508 -0.0186639 -0.0186639 0.1876463 0.1876463 0.3495248 0.3495248 0.4082433 0.4082433 0.4369904 0.4369904 0.5152769 0.5152769 0.5447110 0.5447110 0.5834401 0.5834401 0.6665120 0.6665120 0.7172083 0.7172083 0.8176626 0.8176626 0.9555534 0.9555534 1.1121353 1.1121353 1.1452913 1.1452913 1.2311678 1.2311678 1.3685444 1.3685444 1.5723457 1.5723457 1.6901943 1.6901943 1.8084014 1.8084014 1.8463947 1.8463947 1.9201575 1.9201575 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31757 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851463 -1.9851463 -1.9849098 -1.9849098 -1.9824294 -1.9824294 -1.9797593 -1.9797593 -1.9789764 -1.9789764 -1.9789157 -1.9789157 -1.9769558 -1.9769558 -1.9754870 -1.9754870 -1.9745128 -1.9745128 -1.9730026 -1.9730026 -0.1620934 -0.1620934 -0.0187645 -0.0187645 0.1875754 0.1875754 0.3497170 0.3497170 0.4080930 0.4080930 0.4370004 0.4370004 0.5154483 0.5154483 0.5447715 0.5447715 0.5834222 0.5834222 0.6665088 0.6665088 0.7169758 0.7169758 0.8176721 0.8176721 0.9560361 0.9560361 1.1127585 1.1127585 1.1448258 1.1448258 1.2304500 1.2304500 1.3677427 1.3677427 1.5723767 1.5723767 1.6907834 1.6907834 1.8087800 1.8087800 1.8462851 1.8462851 1.9203529 1.9203529 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31869 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851460 -1.9851460 -1.9849102 -1.9849102 -1.9824294 -1.9824294 -1.9797592 -1.9797592 -1.9789766 -1.9789766 -1.9789158 -1.9789158 -1.9769557 -1.9769557 -1.9754866 -1.9754866 -1.9745126 -1.9745126 -1.9730031 -1.9730031 -0.1620362 -0.1620362 -0.0188647 -0.0188647 0.1875049 0.1875049 0.3499092 0.3499092 0.4079425 0.4079425 0.4370104 0.4370104 0.5156170 0.5156170 0.5448338 0.5448338 0.5834058 0.5834058 0.6665056 0.6665056 0.7167433 0.7167433 0.8176813 0.8176813 0.9565193 0.9565193 1.1133815 1.1133815 1.1443645 1.1443645 1.2297331 1.2297331 1.3669401 1.3669401 1.5724071 1.5724071 1.6913691 1.6913691 1.8091483 1.8091483 1.8461899 1.8461899 1.9205485 1.9205485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31982 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851456 -1.9851456 -1.9849107 -1.9849107 -1.9824295 -1.9824295 -1.9797592 -1.9797592 -1.9789769 -1.9789769 -1.9789158 -1.9789158 -1.9769556 -1.9769556 -1.9754863 -1.9754863 -1.9745125 -1.9745125 -1.9730037 -1.9730037 -0.1619791 -0.1619791 -0.0189648 -0.0189648 0.1874349 0.1874349 0.3501013 0.3501013 0.4077917 0.4077917 0.4370204 0.4370204 0.5157829 0.5157829 0.5448979 0.5448979 0.5833908 0.5833908 0.6665022 0.6665022 0.7165106 0.7165106 0.8176902 0.8176902 0.9570029 0.9570029 1.1140041 1.1140041 1.1439075 1.1439075 1.2290171 1.2290171 1.3661368 1.3661368 1.5724368 1.5724368 1.6919514 1.6919514 1.8095056 1.8095056 1.8461096 1.8461096 1.9207442 1.9207442 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32095 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851453 -1.9851453 -1.9849112 -1.9849112 -1.9824295 -1.9824295 -1.9797591 -1.9797591 -1.9789771 -1.9789771 -1.9789159 -1.9789159 -1.9769555 -1.9769555 -1.9754859 -1.9754859 -1.9745123 -1.9745123 -1.9730042 -1.9730042 -0.1619221 -0.1619221 -0.0190646 -0.0190646 0.1873652 0.1873652 0.3502935 0.3502935 0.4076407 0.4076407 0.4370302 0.4370302 0.5159460 0.5159460 0.5449638 0.5449638 0.5833773 0.5833773 0.6664987 0.6664987 0.7162780 0.7162780 0.8176988 0.8176988 0.9574871 0.9574871 1.1146261 1.1146261 1.1434550 1.1434550 1.2283020 1.2283020 1.3653327 1.3653327 1.5724660 1.5724660 1.6925302 1.6925302 1.8098511 1.8098511 1.8460451 1.8460451 1.9209401 1.9209401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32207 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851449 -1.9851449 -1.9849117 -1.9849117 -1.9824296 -1.9824296 -1.9797590 -1.9797590 -1.9789773 -1.9789773 -1.9789160 -1.9789160 -1.9769555 -1.9769555 -1.9754856 -1.9754856 -1.9745122 -1.9745122 -1.9730048 -1.9730048 -0.1618652 -0.1618652 -0.0191641 -0.0191641 0.1872960 0.1872960 0.3504856 0.3504856 0.4074895 0.4074895 0.4370401 0.4370401 0.5161063 0.5161063 0.5450313 0.5450313 0.5833653 0.5833653 0.6664951 0.6664951 0.7160453 0.7160453 0.8177073 0.8177073 0.9579717 0.9579717 1.1152474 1.1152474 1.1430072 1.1430072 1.2275880 1.2275880 1.3645278 1.3645278 1.5724945 1.5724945 1.6931057 1.6931057 1.8101840 1.8101840 1.8459969 1.8459969 1.9211362 1.9211362 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32320 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851446 -1.9851446 -1.9849121 -1.9849121 -1.9824297 -1.9824297 -1.9797589 -1.9797589 -1.9789775 -1.9789775 -1.9789160 -1.9789160 -1.9769554 -1.9769554 -1.9754852 -1.9754852 -1.9745121 -1.9745121 -1.9730053 -1.9730053 -0.1618084 -0.1618084 -0.0192633 -0.0192633 0.1872272 0.1872272 0.3506777 0.3506777 0.4073380 0.4073380 0.4370499 0.4370499 0.5162638 0.5162638 0.5451006 0.5451006 0.5833549 0.5833549 0.6664914 0.6664914 0.7158125 0.7158125 0.8177154 0.8177154 0.9584567 0.9584567 1.1158677 1.1158677 1.1425643 1.1425643 1.2268749 1.2268749 1.3637222 1.3637222 1.5725225 1.5725225 1.6936778 1.6936778 1.8105036 1.8105036 1.8459659 1.8459659 1.9213326 1.9213326 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32432 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851443 -1.9851443 -1.9849126 -1.9849126 -1.9824297 -1.9824297 -1.9797588 -1.9797588 -1.9789777 -1.9789777 -1.9789161 -1.9789161 -1.9769553 -1.9769553 -1.9754849 -1.9754849 -1.9745119 -1.9745119 -1.9730058 -1.9730058 -0.1617518 -0.1617518 -0.0193623 -0.0193623 0.1871588 0.1871588 0.3508699 0.3508699 0.4071863 0.4071863 0.4370597 0.4370597 0.5164185 0.5164185 0.5451715 0.5451715 0.5833460 0.5833460 0.6664875 0.6664875 0.7155798 0.7155798 0.8177234 0.8177234 0.9589422 0.9589422 1.1164868 1.1164868 1.1421265 1.1421265 1.2261628 1.2261628 1.3629158 1.3629158 1.5725499 1.5725499 1.6942466 1.6942466 1.8108091 1.8108091 1.8459526 1.8459526 1.9215292 1.9215292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32545 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851439 -1.9851439 -1.9849131 -1.9849131 -1.9824298 -1.9824298 -1.9797587 -1.9797587 -1.9789779 -1.9789779 -1.9789162 -1.9789162 -1.9769552 -1.9769552 -1.9754845 -1.9754845 -1.9745118 -1.9745118 -1.9730064 -1.9730064 -0.1616953 -0.1616953 -0.0194610 -0.0194610 0.1870909 0.1870909 0.3510620 0.3510620 0.4070344 0.4070344 0.4370694 0.4370694 0.5165704 0.5165704 0.5452441 0.5452441 0.5833387 0.5833387 0.6664835 0.6664835 0.7153470 0.7153470 0.8177310 0.8177310 0.9594280 0.9594280 1.1171042 1.1171042 1.1416943 1.1416943 1.2254518 1.2254518 1.3621086 1.3621086 1.5725768 1.5725768 1.6948120 1.6948120 1.8111000 1.8111000 1.8459577 1.8459577 1.9217262 1.9217262 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32658 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851436 -1.9851436 -1.9849135 -1.9849135 -1.9824298 -1.9824298 -1.9797586 -1.9797586 -1.9789781 -1.9789781 -1.9789163 -1.9789163 -1.9769551 -1.9769551 -1.9754842 -1.9754842 -1.9745116 -1.9745116 -1.9730069 -1.9730069 -0.1616389 -0.1616389 -0.0195594 -0.0195594 0.1870234 0.1870234 0.3512541 0.3512541 0.4068822 0.4068822 0.4370791 0.4370791 0.5167195 0.5167195 0.5453183 0.5453183 0.5833329 0.5833329 0.6664794 0.6664794 0.7151142 0.7151142 0.8177385 0.8177385 0.9599142 0.9599142 1.1177198 1.1177198 1.1412679 1.1412679 1.2247419 1.2247419 1.3613008 1.3613008 1.5726031 1.5726031 1.6953741 1.6953741 1.8113754 1.8113754 1.8459818 1.8459818 1.9219235 1.9219235 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32770 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851432 -1.9851432 -1.9849140 -1.9849140 -1.9824299 -1.9824299 -1.9797585 -1.9797585 -1.9789783 -1.9789783 -1.9789163 -1.9789163 -1.9769550 -1.9769550 -1.9754838 -1.9754838 -1.9745115 -1.9745115 -1.9730074 -1.9730074 -0.1615827 -0.1615827 -0.0196575 -0.0196575 0.1869563 0.1869563 0.3514461 0.3514461 0.4067298 0.4067298 0.4370888 0.4370888 0.5168657 0.5168657 0.5453941 0.5453941 0.5833288 0.5833288 0.6664752 0.6664752 0.7148815 0.7148815 0.8177457 0.8177457 0.9604007 0.9604007 1.1183329 1.1183329 1.1408478 1.1408478 1.2240332 1.2240332 1.3604923 1.3604923 1.5726288 1.5726288 1.6959329 1.6959329 1.8116348 1.8116348 1.8460255 1.8460255 1.9221212 1.9221212 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32883 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851429 -1.9851429 -1.9849145 -1.9849145 -1.9824299 -1.9824299 -1.9797585 -1.9797585 -1.9789785 -1.9789785 -1.9789164 -1.9789164 -1.9769549 -1.9769549 -1.9754835 -1.9754835 -1.9745113 -1.9745113 -1.9730079 -1.9730079 -0.1615266 -0.1615266 -0.0197554 -0.0197554 0.1868896 0.1868896 0.3516382 0.3516382 0.4065772 0.4065772 0.4370984 0.4370984 0.5170092 0.5170092 0.5454715 0.5454715 0.5833263 0.5833263 0.6664709 0.6664709 0.7146487 0.7146487 0.8177527 0.8177527 0.9608875 0.9608875 1.1189432 1.1189432 1.1404345 1.1404345 1.2233255 1.2233255 1.3596831 1.3596831 1.5726540 1.5726540 1.6964884 1.6964884 1.8118776 1.8118776 1.8460893 1.8460893 1.9223194 1.9223194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32995 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851425 -1.9851425 -1.9849150 -1.9849150 -1.9824300 -1.9824300 -1.9797584 -1.9797584 -1.9789787 -1.9789787 -1.9789164 -1.9789164 -1.9769549 -1.9769549 -1.9754831 -1.9754831 -1.9745112 -1.9745112 -1.9730085 -1.9730085 -0.1614707 -0.1614707 -0.0198529 -0.0198529 0.1868234 0.1868234 0.3518302 0.3518302 0.4064243 0.4064243 0.4371079 0.4371079 0.5171499 0.5171499 0.5455503 0.5455503 0.5833254 0.5833254 0.6664664 0.6664664 0.7144160 0.7144160 0.8177595 0.8177595 0.9613746 0.9613746 1.1195500 1.1195500 1.1400285 1.1400285 1.2226191 1.2226191 1.3588732 1.3588732 1.5726787 1.5726787 1.6970406 1.6970406 1.8121032 1.8121032 1.8461737 1.8461737 1.9225180 1.9225180 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33108 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851422 -1.9851422 -1.9849154 -1.9849154 -1.9824300 -1.9824300 -1.9797583 -1.9797583 -1.9789789 -1.9789789 -1.9789165 -1.9789165 -1.9769548 -1.9769548 -1.9754828 -1.9754828 -1.9745110 -1.9745110 -1.9730090 -1.9730090 -0.1614149 -0.1614149 -0.0199502 -0.0199502 0.1867576 0.1867576 0.3520222 0.3520222 0.4062712 0.4062712 0.4371175 0.4371175 0.5172877 0.5172877 0.5456307 0.5456307 0.5833262 0.5833262 0.6664617 0.6664617 0.7141834 0.7141834 0.8177660 0.8177660 0.9618620 0.9618620 1.1201527 1.1201527 1.1396306 1.1396306 1.2219139 1.2219139 1.3580626 1.3580626 1.5727029 1.5727029 1.6975896 1.6975896 1.8123112 1.8123112 1.8462791 1.8462791 1.9227172 1.9227172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33221 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851418 -1.9851418 -1.9849159 -1.9849159 -1.9824301 -1.9824301 -1.9797582 -1.9797582 -1.9789791 -1.9789791 -1.9789166 -1.9789166 -1.9769547 -1.9769547 -1.9754824 -1.9754824 -1.9745109 -1.9745109 -1.9730095 -1.9730095 -0.1613592 -0.1613592 -0.0200471 -0.0200471 0.1866922 0.1866922 0.3522142 0.3522142 0.4061179 0.4061179 0.4371269 0.4371269 0.5174228 0.5174228 0.5457125 0.5457125 0.5833287 0.5833287 0.6664570 0.6664570 0.7139508 0.7139508 0.8177723 0.8177723 0.9623496 0.9623496 1.1207504 1.1207504 1.1392415 1.1392415 1.2212099 1.2212099 1.3572514 1.3572514 1.5727266 1.5727266 1.6981353 1.6981353 1.8125011 1.8125011 1.8464057 1.8464057 1.9229170 1.9229170 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33333 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851415 -1.9851415 -1.9849164 -1.9849164 -1.9824301 -1.9824301 -1.9797581 -1.9797581 -1.9789793 -1.9789793 -1.9789166 -1.9789166 -1.9769546 -1.9769546 -1.9754821 -1.9754821 -1.9745107 -1.9745107 -1.9730100 -1.9730100 -0.1613037 -0.1613037 -0.0201437 -0.0201437 0.1866273 0.1866273 0.3524062 0.3524062 0.4059643 0.4059643 0.4371364 0.4371364 0.5175551 0.5175551 0.5457958 0.5457958 0.5833328 0.5833328 0.6664521 0.6664521 0.7137182 0.7137182 0.8177784 0.8177784 0.9628375 0.9628375 1.1213421 1.1213421 1.1388623 1.1388623 1.2205072 1.2205072 1.3564396 1.3564396 1.5727497 1.5727497 1.6986779 1.6986779 1.8126726 1.8126726 1.8465539 1.8465539 1.9231174 1.9231174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33446 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851411 -1.9851411 -1.9849168 -1.9849168 -1.9824302 -1.9824302 -1.9797580 -1.9797580 -1.9789794 -1.9789794 -1.9789167 -1.9789167 -1.9769545 -1.9769545 -1.9754817 -1.9754817 -1.9745106 -1.9745106 -1.9730105 -1.9730105 -0.1612484 -0.1612484 -0.0202400 -0.0202400 0.1865628 0.1865628 0.3525981 0.3525981 0.4058105 0.4058105 0.4371458 0.4371458 0.5176846 0.5176846 0.5458804 0.5458804 0.5833387 0.5833387 0.6664471 0.6664471 0.7134857 0.7134857 0.8177843 0.8177843 0.9633256 0.9633256 1.1219265 1.1219265 1.1384942 1.1384942 1.2198058 1.2198058 1.3556272 1.3556272 1.5727724 1.5727724 1.6992173 1.6992173 1.8128255 1.8128255 1.8467238 1.8467238 1.9233184 1.9233184 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33559 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851408 -1.9851408 -1.9849173 -1.9849173 -1.9824302 -1.9824302 -1.9797579 -1.9797579 -1.9789796 -1.9789796 -1.9789168 -1.9789168 -1.9769544 -1.9769544 -1.9754814 -1.9754814 -1.9745104 -1.9745104 -1.9730110 -1.9730110 -0.1611932 -0.1611932 -0.0203359 -0.0203359 0.1864987 0.1864987 0.3527900 0.3527900 0.4056565 0.4056565 0.4371551 0.4371551 0.5178114 0.5178114 0.5459663 0.5459663 0.5833463 0.5833463 0.6664419 0.6664419 0.7132534 0.7132534 0.8177900 0.8177900 0.9638138 0.9638138 1.1225023 1.1225023 1.1381387 1.1381387 1.2191058 1.2191058 1.3548141 1.3548141 1.5727946 1.5727946 1.6997536 1.6997536 1.8129595 1.8129595 1.8469156 1.8469156 1.9235203 1.9235203 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33671 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851405 -1.9851405 -1.9849178 -1.9849178 -1.9824303 -1.9824303 -1.9797578 -1.9797578 -1.9789798 -1.9789798 -1.9789168 -1.9789168 -1.9769543 -1.9769543 -1.9754811 -1.9754811 -1.9745103 -1.9745103 -1.9730116 -1.9730116 -0.1611382 -0.1611382 -0.0204316 -0.0204316 0.1864350 0.1864350 0.3529819 0.3529819 0.4055022 0.4055022 0.4371644 0.4371644 0.5179355 0.5179355 0.5460536 0.5460536 0.5833556 0.5833556 0.6664366 0.6664366 0.7130211 0.7130211 0.8177955 0.8177955 0.9643022 0.9643022 1.1230675 1.1230675 1.1377975 1.1377975 1.2184072 1.2184072 1.3540005 1.3540005 1.5728164 1.5728164 1.7002867 1.7002867 1.8130746 1.8130746 1.8471292 1.8471292 1.9237229 1.9237229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33784 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851401 -1.9851401 -1.9849182 -1.9849182 -1.9824304 -1.9824304 -1.9797577 -1.9797577 -1.9789800 -1.9789800 -1.9789169 -1.9789169 -1.9769543 -1.9769543 -1.9754807 -1.9754807 -1.9745101 -1.9745101 -1.9730121 -1.9730121 -0.1610834 -0.1610834 -0.0205268 -0.0205268 0.1863718 0.1863718 0.3531738 0.3531738 0.4053477 0.4053477 0.4371737 0.4371737 0.5180568 0.5180568 0.5461420 0.5461420 0.5833667 0.5833667 0.6664312 0.6664312 0.7127889 0.7127889 0.8178008 0.8178008 0.9647907 0.9647907 1.1236199 1.1236199 1.1374730 1.1374730 1.2177101 1.2177101 1.3531863 1.3531863 1.5728376 1.5728376 1.7008167 1.7008167 1.8131707 1.8131707 1.8473645 1.8473645 1.9239264 1.9239264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33896 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851398 -1.9851398 -1.9849187 -1.9849187 -1.9824304 -1.9824304 -1.9797577 -1.9797577 -1.9789802 -1.9789802 -1.9789169 -1.9789169 -1.9769542 -1.9769542 -1.9754804 -1.9754804 -1.9745100 -1.9745100 -1.9730126 -1.9730126 -0.1610287 -0.1610287 -0.0206218 -0.0206218 0.1863090 0.1863090 0.3533656 0.3533656 0.4051930 0.4051930 0.4371829 0.4371829 0.5181754 0.5181754 0.5462317 0.5462317 0.5833796 0.5833796 0.6664256 0.6664256 0.7125569 0.7125569 0.8178059 0.8178059 0.9652793 0.9652793 1.1241568 1.1241568 1.1371677 1.1371677 1.2170144 1.2170144 1.3523715 1.3523715 1.5728584 1.5728584 1.7013437 1.7013437 1.8132479 1.8132479 1.8476215 1.8476215 1.9241309 1.9241309 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34009 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851394 -1.9851394 -1.9849191 -1.9849191 -1.9824305 -1.9824305 -1.9797576 -1.9797576 -1.9789804 -1.9789804 -1.9789170 -1.9789170 -1.9769541 -1.9769541 -1.9754800 -1.9754800 -1.9745098 -1.9745098 -1.9730131 -1.9730131 -0.1609742 -0.1609742 -0.0207164 -0.0207164 0.1862467 0.1862467 0.3535574 0.3535574 0.4050381 0.4050381 0.4371921 0.4371921 0.5182914 0.5182914 0.5463225 0.5463225 0.5833942 0.5833942 0.6664199 0.6664199 0.7123250 0.7123250 0.8178108 0.8178108 0.9657680 0.9657680 1.1246749 1.1246749 1.1368851 1.1368851 1.2163202 1.2163202 1.3515562 1.3515562 1.5728788 1.5728788 1.7018676 1.7018676 1.8133063 1.8133063 1.8478999 1.8478999 1.9243363 1.9243363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34122 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851391 -1.9851391 -1.9849196 -1.9849196 -1.9824305 -1.9824305 -1.9797575 -1.9797575 -1.9789806 -1.9789806 -1.9789171 -1.9789171 -1.9769540 -1.9769540 -1.9754797 -1.9754797 -1.9745097 -1.9745097 -1.9730136 -1.9730136 -0.1609199 -0.1609199 -0.0208106 -0.0208106 0.1861848 0.1861848 0.3537492 0.3537492 0.4048829 0.4048829 0.4372012 0.4372012 0.5184047 0.5184047 0.5464144 0.5464144 0.5834107 0.5834107 0.6664140 0.6664140 0.7120932 0.7120932 0.8178155 0.8178155 0.9662567 0.9662567 1.1251701 1.1251701 1.1366292 1.1366292 1.2156276 1.2156276 1.3507404 1.3507404 1.5728987 1.5728987 1.7023885 1.7023885 1.8133462 1.8133462 1.8481993 1.8481993 1.9245428 1.9245428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34234 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851387 -1.9851387 -1.9849201 -1.9849201 -1.9824306 -1.9824306 -1.9797574 -1.9797574 -1.9789807 -1.9789807 -1.9789171 -1.9789171 -1.9769539 -1.9769539 -1.9754794 -1.9754794 -1.9745095 -1.9745095 -1.9730141 -1.9730141 -0.1608657 -0.1608657 -0.0209045 -0.0209045 0.1861233 0.1861233 0.3539409 0.3539409 0.4047275 0.4047275 0.4372103 0.4372103 0.5185153 0.5185153 0.5465073 0.5465073 0.5834290 0.5834290 0.6664080 0.6664080 0.7118617 0.7118617 0.8178201 0.8178201 0.9667454 0.9667454 1.1256375 1.1256375 1.1364049 1.1364049 1.2149365 1.2149365 1.3499240 1.3499240 1.5729182 1.5729182 1.7029064 1.7029064 1.8133678 1.8133678 1.8485194 1.8485194 1.9247504 1.9247504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34347 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851384 -1.9851384 -1.9849205 -1.9849205 -1.9824306 -1.9824306 -1.9797573 -1.9797573 -1.9789809 -1.9789809 -1.9789172 -1.9789172 -1.9769538 -1.9769538 -1.9754790 -1.9754790 -1.9745094 -1.9745094 -1.9730146 -1.9730146 -0.1608118 -0.1608118 -0.0209980 -0.0209980 0.1860622 0.1860622 0.3541326 0.3541326 0.4045719 0.4045719 0.4372193 0.4372193 0.5186234 0.5186234 0.5466012 0.5466012 0.5834491 0.5834491 0.6664018 0.6664018 0.7116303 0.7116303 0.8178244 0.8178244 0.9672342 0.9672342 1.1260713 1.1260713 1.1362180 1.1362180 1.2142472 1.2142472 1.3491071 1.3491071 1.5729372 1.5729372 1.7034213 1.7034213 1.8133715 1.8133715 1.8488597 1.8488597 1.9249592 1.9249592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34459 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851380 -1.9851380 -1.9849210 -1.9849210 -1.9824307 -1.9824307 -1.9797572 -1.9797572 -1.9789811 -1.9789811 -1.9789172 -1.9789172 -1.9769537 -1.9769537 -1.9754787 -1.9754787 -1.9745093 -1.9745093 -1.9730151 -1.9730151 -0.1607580 -0.1607580 -0.0210912 -0.0210912 0.1860016 0.1860016 0.3543243 0.3543243 0.4044160 0.4044160 0.4372283 0.4372283 0.5187289 0.5187289 0.5466961 0.5466961 0.5834710 0.5834710 0.6663954 0.6663954 0.7113991 0.7113991 0.8178286 0.8178286 0.9677229 0.9677229 1.1264650 1.1264650 1.1360748 1.1360748 1.2135595 1.2135595 1.3482897 1.3482897 1.5729559 1.5729559 1.7039333 1.7039333 1.8133576 1.8133576 1.8492197 1.8492197 1.9251694 1.9251694 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34572 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851377 -1.9851377 -1.9849214 -1.9849214 -1.9824307 -1.9824307 -1.9797571 -1.9797571 -1.9789813 -1.9789813 -1.9789173 -1.9789173 -1.9769536 -1.9769536 -1.9754784 -1.9754784 -1.9745091 -1.9745091 -1.9730156 -1.9730156 -0.1607044 -0.1607044 -0.0211839 -0.0211839 0.1859414 0.1859414 0.3545159 0.3545159 0.4042600 0.4042600 0.4372372 0.4372372 0.5188318 0.5188318 0.5467919 0.5467919 0.5834948 0.5834948 0.6663890 0.6663890 0.7111681 0.7111681 0.8178326 0.8178326 0.9682116 0.9682116 1.1268116 1.1268116 1.1359825 1.1359825 1.2128735 1.2128735 1.3474719 1.3474719 1.5729741 1.5729741 1.7044425 1.7044425 1.8133266 1.8133266 1.8495989 1.8495989 1.9253808 1.9253808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34685 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851373 -1.9851373 -1.9849219 -1.9849219 -1.9824308 -1.9824308 -1.9797570 -1.9797570 -1.9789815 -1.9789815 -1.9789173 -1.9789173 -1.9769535 -1.9769535 -1.9754781 -1.9754781 -1.9745090 -1.9745090 -1.9730161 -1.9730161 -0.1606510 -0.1606510 -0.0212763 -0.0212763 0.1858817 0.1858817 0.3547075 0.3547075 0.4041037 0.4041037 0.4372461 0.4372461 0.5189321 0.5189321 0.5468885 0.5468885 0.5835205 0.5835205 0.6663823 0.6663823 0.7109373 0.7109373 0.8178364 0.8178364 0.9687001 0.9687001 1.1271042 1.1271042 1.1359479 1.1359479 1.2121894 1.2121894 1.3466535 1.3466535 1.5729919 1.5729919 1.7049487 1.7049487 1.8132790 1.8132790 1.8499967 1.8499967 1.9255937 1.9255937 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34797 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851370 -1.9851370 -1.9849223 -1.9849223 -1.9824308 -1.9824308 -1.9797569 -1.9797569 -1.9789816 -1.9789816 -1.9789174 -1.9789174 -1.9769534 -1.9769534 -1.9754777 -1.9754777 -1.9745088 -1.9745088 -1.9730166 -1.9730166 -0.1605978 -0.1605978 -0.0213683 -0.0213683 0.1858224 0.1858224 0.3548990 0.3548990 0.4039472 0.4039472 0.4372550 0.4372550 0.5190300 0.5190300 0.5469858 0.5469858 0.5835480 0.5835480 0.6663755 0.6663755 0.7107067 0.7107067 0.8178400 0.8178400 0.9691886 0.9691886 1.1273369 1.1273369 1.1359769 1.1359769 1.2115071 1.2115071 1.3458347 1.3458347 1.5730093 1.5730093 1.7054521 1.7054521 1.8132154 1.8132154 1.8504124 1.8504124 1.9258081 1.9258081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34910 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851366 -1.9851366 -1.9849228 -1.9849228 -1.9824309 -1.9824309 -1.9797568 -1.9797568 -1.9789818 -1.9789818 -1.9789174 -1.9789174 -1.9769533 -1.9769533 -1.9754774 -1.9754774 -1.9745087 -1.9745087 -1.9730170 -1.9730170 -0.1605449 -0.1605449 -0.0214599 -0.0214599 0.1857635 0.1857635 0.3550905 0.3550905 0.4037904 0.4037904 0.4372637 0.4372637 0.5191254 0.5191254 0.5470839 0.5470839 0.5835774 0.5835774 0.6663686 0.6663686 0.7104765 0.7104765 0.8178435 0.8178435 0.9696769 0.9696769 1.1275057 1.1275057 1.1360735 1.1360735 1.2108266 1.2108266 1.3450155 1.3450155 1.5730264 1.5730264 1.7059527 1.7059527 1.8131361 1.8131361 1.8508453 1.8508453 1.9260241 1.9260241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35023 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851363 -1.9851363 -1.9849232 -1.9849232 -1.9824309 -1.9824309 -1.9797568 -1.9797568 -1.9789820 -1.9789820 -1.9789175 -1.9789175 -1.9769533 -1.9769533 -1.9754771 -1.9754771 -1.9745085 -1.9745085 -1.9730175 -1.9730175 -0.1604921 -0.1604921 -0.0215511 -0.0215511 0.1857051 0.1857051 0.3552820 0.3552820 0.4036335 0.4036335 0.4372725 0.4372725 0.5192184 0.5192184 0.5471826 0.5471826 0.5836088 0.5836088 0.6663615 0.6663615 0.7102464 0.7102464 0.8178468 0.8178468 0.9701651 0.9701651 1.1276093 1.1276093 1.1362389 1.1362389 1.2101482 1.2101482 1.3441958 1.3441958 1.5730430 1.5730430 1.7064505 1.7064505 1.8130419 1.8130419 1.8512948 1.8512948 1.9262418 1.9262418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35135 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851359 -1.9851359 -1.9849237 -1.9849237 -1.9824309 -1.9824309 -1.9797567 -1.9797567 -1.9789821 -1.9789821 -1.9789175 -1.9789175 -1.9769532 -1.9769532 -1.9754768 -1.9754768 -1.9745084 -1.9745084 -1.9730180 -1.9730180 -0.1604395 -0.1604395 -0.0216419 -0.0216419 0.1856471 0.1856471 0.3554734 0.3554734 0.4034763 0.4034763 0.4372812 0.4372812 0.5193089 0.5193089 0.5472820 0.5472820 0.5836420 0.5836420 0.6663542 0.6663542 0.7100167 0.7100167 0.8178500 0.8178500 0.9706530 0.9706530 1.1276496 1.1276496 1.1364712 1.1364712 1.2094717 1.2094717 1.3433757 1.3433757 1.5730593 1.5730593 1.7069455 1.7069455 1.8129333 1.8129333 1.8517601 1.8517601 1.9264613 1.9264613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35248 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851356 -1.9851356 -1.9849241 -1.9849241 -1.9824310 -1.9824310 -1.9797566 -1.9797566 -1.9789823 -1.9789823 -1.9789176 -1.9789176 -1.9769531 -1.9769531 -1.9754764 -1.9754764 -1.9745082 -1.9745082 -1.9730185 -1.9730185 -0.1603872 -0.1603872 -0.0217323 -0.0217323 0.1855895 0.1855895 0.3556648 0.3556648 0.4033189 0.4033189 0.4372898 0.4372898 0.5193971 0.5193971 0.5473819 0.5473819 0.5836771 0.5836771 0.6663468 0.6663468 0.7097873 0.7097873 0.8178530 0.8178530 0.9711407 0.9711407 1.1276311 1.1276311 1.1367659 1.1367659 1.2087973 1.2087973 1.3425552 1.3425552 1.5730752 1.5730752 1.7074378 1.7074378 1.8128108 1.8128108 1.8522405 1.8522405 1.9266826 1.9266826 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3074.561 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35360 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851352 -1.9851352 -1.9849246 -1.9849246 -1.9824310 -1.9824310 -1.9797565 -1.9797565 -1.9789825 -1.9789825 -1.9789176 -1.9789176 -1.9769530 -1.9769530 -1.9754761 -1.9754761 -1.9745081 -1.9745081 -1.9730190 -1.9730190 -0.1603350 -0.1603350 -0.0218223 -0.0218223 0.1855324 0.1855324 0.3558561 0.3558561 0.4031613 0.4031613 0.4372984 0.4372984 0.5194829 0.5194829 0.5474823 0.5474823 0.5837142 0.5837142 0.6663392 0.6663392 0.7095581 0.7095581 0.8178559 0.8178559 0.9716282 0.9716282 1.1275601 1.1275601 1.1371165 1.1371165 1.2081250 1.2081250 1.3417343 1.3417343 1.5730908 1.5730908 1.7079275 1.7079275 1.8126752 1.8126752 1.8527353 1.8527353 1.9269059 1.9269059 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35473 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851349 -1.9851349 -1.9849250 -1.9849250 -1.9824311 -1.9824311 -1.9797564 -1.9797564 -1.9789826 -1.9789826 -1.9789177 -1.9789177 -1.9769529 -1.9769529 -1.9754758 -1.9754758 -1.9745079 -1.9745079 -1.9730194 -1.9730194 -0.1602831 -0.1602831 -0.0219119 -0.0219119 0.1854757 0.1854757 0.3560474 0.3560474 0.4030035 0.4030035 0.4373070 0.4373070 0.5195664 0.5195664 0.5475831 0.5475831 0.5837532 0.5837532 0.6663314 0.6663314 0.7093293 0.7093293 0.8178586 0.8178586 0.9721154 0.9721154 1.1274440 1.1274440 1.1375159 1.1375159 1.2074549 1.2074549 1.3409130 1.3409130 1.5731059 1.5731059 1.7084144 1.7084144 1.8125269 1.8125269 1.8532438 1.8532438 1.9271313 1.9271313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35586 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851345 -1.9851345 -1.9849255 -1.9849255 -1.9824311 -1.9824311 -1.9797563 -1.9797563 -1.9789828 -1.9789828 -1.9789177 -1.9789177 -1.9769528 -1.9769528 -1.9754755 -1.9754755 -1.9745078 -1.9745078 -1.9730199 -1.9730199 -0.1602314 -0.1602314 -0.0220010 -0.0220010 0.1854195 0.1854195 0.3562387 0.3562387 0.4028455 0.4028455 0.4373154 0.4373154 0.5196477 0.5196477 0.5476843 0.5476843 0.5837941 0.5837941 0.6663235 0.6663235 0.7091009 0.7091009 0.8178611 0.8178611 0.9726022 0.9726022 1.1272897 1.1272897 1.1379569 1.1379569 1.2067871 1.2067871 1.3400913 1.3400913 1.5731208 1.5731208 1.7088988 1.7088988 1.8123665 1.8123665 1.8537653 1.8537653 1.9273588 1.9273588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35698 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851342 -1.9851342 -1.9849259 -1.9849259 -1.9824312 -1.9824312 -1.9797562 -1.9797562 -1.9789830 -1.9789830 -1.9789178 -1.9789178 -1.9769527 -1.9769527 -1.9754752 -1.9754752 -1.9745076 -1.9745076 -1.9730204 -1.9730204 -0.1601799 -0.1601799 -0.0220897 -0.0220897 0.1853637 0.1853637 0.3564298 0.3564298 0.4026872 0.4026872 0.4373239 0.4373239 0.5197267 0.5197267 0.5477859 0.5477859 0.5838370 0.5838370 0.6663154 0.6663154 0.7088728 0.7088728 0.8178635 0.8178635 0.9730887 0.9730887 1.1271041 1.1271041 1.1384327 1.1384327 1.2061216 1.2061216 1.3392693 1.3392693 1.5731353 1.5731353 1.7093805 1.7093805 1.8121946 1.8121946 1.8542990 1.8542990 1.9275886 1.9275886 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35811 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851338 -1.9851338 -1.9849263 -1.9849263 -1.9824312 -1.9824312 -1.9797561 -1.9797561 -1.9789831 -1.9789831 -1.9789178 -1.9789178 -1.9769526 -1.9769526 -1.9754748 -1.9754748 -1.9745075 -1.9745075 -1.9730209 -1.9730209 -0.1601287 -0.1601287 -0.0221780 -0.0221780 0.1853083 0.1853083 0.3566210 0.3566210 0.4025287 0.4025287 0.4373323 0.4373323 0.5198035 0.5198035 0.5478877 0.5478877 0.5838818 0.5838818 0.6663071 0.6663071 0.7086451 0.7086451 0.8178658 0.8178658 0.9735749 0.9735749 1.1268929 1.1268929 1.1389375 1.1389375 1.2054586 1.2054586 1.3384469 1.3384469 1.5731494 1.5731494 1.7098597 1.7098597 1.8120118 1.8120118 1.8548442 1.8548442 1.9278207 1.9278207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3913.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35923 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488874 -3.2488874 -3.2392553 -3.2392553 -3.2138504 -3.2138504 -1.9851335 -1.9851335 -1.9849268 -1.9849268 -1.9824313 -1.9824313 -1.9797560 -1.9797560 -1.9789833 -1.9789833 -1.9789179 -1.9789179 -1.9769525 -1.9769525 -1.9754745 -1.9754745 -1.9745073 -1.9745073 -1.9730213 -1.9730213 -0.1600776 -0.1600776 -0.0222658 -0.0222658 0.1852534 0.1852534 0.3568121 0.3568121 0.4023701 0.4023701 0.4373406 0.4373406 0.5198781 0.5198781 0.5479897 0.5479897 0.5839285 0.5839285 0.6662987 0.6662987 0.7084178 0.7084178 0.8178679 0.8178679 0.9740606 0.9740606 1.1266609 1.1266609 1.1394664 1.1394664 1.2047980 1.2047980 1.3376242 1.3376242 1.5731632 1.5731632 1.7103363 1.7103363 1.8118186 1.8118186 1.8554002 1.8554002 1.9280553 1.9280553 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36036 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850887 -1.9850887 -1.9849210 -1.9849210 -1.9824174 -1.9824174 -1.9797426 -1.9797426 -1.9789675 -1.9789675 -1.9789088 -1.9789088 -1.9769371 -1.9769371 -1.9754722 -1.9754722 -1.9744987 -1.9744987 -1.9730198 -1.9730198 -0.1600269 -0.1600269 -0.0223529 -0.0223529 0.1851991 0.1851991 0.3570033 0.3570033 0.4022121 0.4022121 0.4373490 0.4373490 0.5199512 0.5199512 0.5480919 0.5480919 0.5839782 0.5839782 0.6662909 0.6662909 0.7081958 0.7081958 0.8178751 0.8178751 0.9745461 0.9745461 1.1264134 1.1264134 1.1400162 1.1400162 1.2041401 1.2041401 1.3368019 1.3368019 1.5731776 1.5731776 1.7108185 1.7108185 1.8116216 1.8116216 1.8559670 1.8559670 1.9283005 1.9283005 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36149 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850883 -1.9850883 -1.9849216 -1.9849216 -1.9824174 -1.9824174 -1.9797425 -1.9797425 -1.9789677 -1.9789677 -1.9789089 -1.9789089 -1.9769370 -1.9769370 -1.9754719 -1.9754719 -1.9744985 -1.9744985 -1.9730203 -1.9730203 -0.1599763 -0.1599763 -0.0224398 -0.0224398 0.1851450 0.1851450 0.3571943 0.3571943 0.4020530 0.4020530 0.4373572 0.4373572 0.5200216 0.5200216 0.5481942 0.5481942 0.5840289 0.5840289 0.6662821 0.6662821 0.7079693 0.7079693 0.8178770 0.8178770 0.9750309 0.9750309 1.1261515 1.1261515 1.1405815 1.1405815 1.2034847 1.2034847 1.3359786 1.3359786 1.5731907 1.5731907 1.7112902 1.7112902 1.8114091 1.8114091 1.8565427 1.8565427 1.9285404 1.9285404 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36261 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850880 -1.9850880 -1.9849221 -1.9849221 -1.9824174 -1.9824174 -1.9797425 -1.9797425 -1.9789678 -1.9789678 -1.9789089 -1.9789089 -1.9769370 -1.9769370 -1.9754716 -1.9754716 -1.9744984 -1.9744984 -1.9730207 -1.9730207 -0.1599260 -0.1599260 -0.0225263 -0.0225263 0.1850914 0.1850914 0.3573852 0.3573852 0.4018937 0.4018937 0.4373654 0.4373654 0.5200900 0.5200900 0.5482965 0.5482965 0.5840814 0.5840814 0.6662732 0.6662732 0.7077433 0.7077433 0.8178787 0.8178787 0.9755152 0.9755152 1.1258791 1.1258791 1.1411606 1.1411606 1.2028321 1.2028321 1.3351549 1.3351549 1.5732036 1.5732036 1.7117594 1.7117594 1.8111878 1.8111878 1.8571272 1.8571272 1.9287832 1.9287832 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36374 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850876 -1.9850876 -1.9849226 -1.9849226 -1.9824174 -1.9824174 -1.9797424 -1.9797424 -1.9789680 -1.9789680 -1.9789090 -1.9789090 -1.9769369 -1.9769369 -1.9754713 -1.9754713 -1.9744982 -1.9744982 -1.9730212 -1.9730212 -0.1598760 -0.1598760 -0.0226123 -0.0226123 0.1850383 0.1850383 0.3575761 0.3575761 0.4017342 0.4017342 0.4373735 0.4373735 0.5201563 0.5201563 0.5483987 0.5483987 0.5841359 0.5841359 0.6662640 0.6662640 0.7075177 0.7075177 0.8178803 0.8178803 0.9759989 0.9759989 1.1255983 1.1255983 1.1417512 1.1417512 1.2021823 1.2021823 1.3343309 1.3343309 1.5732162 1.5732162 1.7122263 1.7122263 1.8109581 1.8109581 1.8577199 1.8577199 1.9290288 1.9290288 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7930.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36486 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850872 -1.9850872 -1.9849231 -1.9849231 -1.9824174 -1.9824174 -1.9797423 -1.9797423 -1.9789681 -1.9789681 -1.9789091 -1.9789091 -1.9769368 -1.9769368 -1.9754710 -1.9754710 -1.9744980 -1.9744980 -1.9730216 -1.9730216 -0.1598262 -0.1598262 -0.0226978 -0.0226978 0.1849855 0.1849855 0.3577669 0.3577669 0.4015745 0.4015745 0.4373816 0.4373816 0.5202207 0.5202207 0.5485009 0.5485009 0.5841924 0.5841924 0.6662547 0.6662547 0.7072927 0.7072927 0.8178818 0.8178818 0.9764821 0.9764821 1.1253110 1.1253110 1.1423514 1.1423514 1.2015355 1.2015355 1.3335067 1.3335067 1.5732284 1.5732284 1.7126907 1.7126907 1.8107204 1.8107204 1.8583202 1.8583202 1.9292775 1.9292775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36599 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850868 -1.9850868 -1.9849236 -1.9849236 -1.9824174 -1.9824174 -1.9797422 -1.9797422 -1.9789683 -1.9789683 -1.9789091 -1.9789091 -1.9769368 -1.9769368 -1.9754707 -1.9754707 -1.9744978 -1.9744978 -1.9730221 -1.9730221 -0.1597766 -0.1597766 -0.0227829 -0.0227829 0.1849332 0.1849332 0.3579576 0.3579576 0.4014145 0.4014145 0.4373896 0.4373896 0.5202831 0.5202831 0.5486030 0.5486030 0.5842508 0.5842508 0.6662452 0.6662452 0.7070681 0.7070681 0.8178831 0.8178831 0.9769646 0.9769646 1.1250187 1.1250187 1.1429596 1.1429596 1.2008917 1.2008917 1.3326822 1.3326822 1.5732404 1.5732404 1.7131528 1.7131528 1.8104752 1.8104752 1.8589274 1.8589274 1.9295293 1.9295293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36712 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850864 -1.9850864 -1.9849241 -1.9849241 -1.9824174 -1.9824174 -1.9797421 -1.9797421 -1.9789684 -1.9789684 -1.9789092 -1.9789092 -1.9769367 -1.9769367 -1.9754704 -1.9754704 -1.9744977 -1.9744977 -1.9730225 -1.9730225 -0.1597273 -0.1597273 -0.0228675 -0.0228675 0.1848814 0.1848814 0.3581483 0.3581483 0.4012544 0.4012544 0.4373976 0.4373976 0.5203436 0.5203436 0.5487049 0.5487049 0.5843111 0.5843111 0.6662355 0.6662355 0.7068441 0.7068441 0.8178844 0.8178844 0.9774465 0.9774465 1.1247224 1.1247224 1.1435746 1.1435746 1.2002512 1.2002512 1.3318574 1.3318574 1.5732520 1.5732520 1.7136125 1.7136125 1.8102229 1.8102229 1.8595411 1.8595411 1.9297845 1.9297845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36824 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850860 -1.9850860 -1.9849246 -1.9849246 -1.9824174 -1.9824174 -1.9797420 -1.9797420 -1.9789686 -1.9789686 -1.9789092 -1.9789092 -1.9769366 -1.9769366 -1.9754701 -1.9754701 -1.9744975 -1.9744975 -1.9730229 -1.9730229 -0.1596783 -0.1596783 -0.0229516 -0.0229516 0.1848300 0.1848300 0.3583390 0.3583390 0.4010941 0.4010941 0.4374055 0.4374055 0.5204023 0.5204023 0.5488066 0.5488066 0.5843733 0.5843733 0.6662257 0.6662257 0.7066206 0.7066206 0.8178855 0.8178855 0.9779277 0.9779277 1.1244234 1.1244234 1.1441953 1.1441953 1.1996139 1.1996139 1.3310323 1.3310323 1.5732634 1.5732634 1.7140700 1.7140700 1.8099639 1.8099639 1.8601605 1.8601605 1.9300430 1.9300430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36937 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850856 -1.9850856 -1.9849251 -1.9849251 -1.9824174 -1.9824174 -1.9797419 -1.9797419 -1.9789687 -1.9789687 -1.9789093 -1.9789093 -1.9769365 -1.9769365 -1.9754698 -1.9754698 -1.9744973 -1.9744973 -1.9730234 -1.9730234 -0.1596295 -0.1596295 -0.0230352 -0.0230352 0.1847790 0.1847790 0.3585295 0.3585295 0.4009336 0.4009336 0.4374134 0.4374134 0.5204591 0.5204591 0.5489079 0.5489079 0.5844375 0.5844375 0.6662156 0.6662156 0.7063977 0.7063977 0.8178865 0.8178865 0.9784082 0.9784082 1.1241223 1.1241223 1.1448207 1.1448207 1.1989800 1.1989800 1.3302071 1.3302071 1.5732745 1.5732745 1.7145251 1.7145251 1.8096986 1.8096986 1.8607853 1.8607853 1.9303052 1.9303052 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37050 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850852 -1.9850852 -1.9849256 -1.9849256 -1.9824174 -1.9824174 -1.9797418 -1.9797418 -1.9789688 -1.9789688 -1.9789093 -1.9789093 -1.9769365 -1.9769365 -1.9754695 -1.9754695 -1.9744972 -1.9744972 -1.9730238 -1.9730238 -0.1595810 -0.1595810 -0.0231184 -0.0231184 0.1847285 0.1847285 0.3587200 0.3587200 0.4007729 0.4007729 0.4374212 0.4374212 0.5205141 0.5205141 0.5490090 0.5490090 0.5845036 0.5845036 0.6662054 0.6662054 0.7061753 0.7061753 0.8178875 0.8178875 0.9788879 0.9788879 1.1238199 1.1238199 1.1454501 1.1454501 1.1983498 1.1983498 1.3293816 1.3293816 1.5732853 1.5732853 1.7149781 1.7149781 1.8094273 1.8094273 1.8614147 1.8614147 1.9305710 1.9305710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37162 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850848 -1.9850848 -1.9849261 -1.9849261 -1.9824174 -1.9824174 -1.9797418 -1.9797418 -1.9789690 -1.9789690 -1.9789094 -1.9789094 -1.9769364 -1.9769364 -1.9754693 -1.9754693 -1.9744970 -1.9744970 -1.9730242 -1.9730242 -0.1595328 -0.1595328 -0.0232010 -0.0232010 0.1846784 0.1846784 0.3589104 0.3589104 0.4006119 0.4006119 0.4374289 0.4374289 0.5205674 0.5205674 0.5491097 0.5491097 0.5845715 0.5845715 0.6661950 0.6661950 0.7059536 0.7059536 0.8178883 0.8178883 0.9793668 0.9793668 1.1235167 1.1235167 1.1460827 1.1460827 1.1977232 1.1977232 1.3285559 1.3285559 1.5732959 1.5732959 1.7154288 1.7154288 1.8091503 1.8091503 1.8620484 1.8620484 1.9308406 1.9308406 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37275 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850844 -1.9850844 -1.9849266 -1.9849266 -1.9824174 -1.9824174 -1.9797417 -1.9797417 -1.9789691 -1.9789691 -1.9789095 -1.9789095 -1.9769363 -1.9769363 -1.9754690 -1.9754690 -1.9744968 -1.9744968 -1.9730247 -1.9730247 -0.1594848 -0.1594848 -0.0232831 -0.0232831 0.1846288 0.1846288 0.3591008 0.3591008 0.4004508 0.4004508 0.4374366 0.4374366 0.5206190 0.5206190 0.5492099 0.5492099 0.5846414 0.5846414 0.6661844 0.6661844 0.7057325 0.7057325 0.8178890 0.8178890 0.9798449 0.9798449 1.1232132 1.1232132 1.1467179 1.1467179 1.1971006 1.1971006 1.3277300 1.3277300 1.5733061 1.5733061 1.7158773 1.7158773 1.8088680 1.8088680 1.8626858 1.8626858 1.9311141 1.9311141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37387 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850840 -1.9850840 -1.9849271 -1.9849271 -1.9824174 -1.9824174 -1.9797416 -1.9797416 -1.9789692 -1.9789692 -1.9789095 -1.9789095 -1.9769362 -1.9769362 -1.9754687 -1.9754687 -1.9744967 -1.9744967 -1.9730251 -1.9730251 -0.1594371 -0.1594371 -0.0233647 -0.0233647 0.1845796 0.1845796 0.3592911 0.3592911 0.4002895 0.4002895 0.4374442 0.4374442 0.5206689 0.5206689 0.5493097 0.5493097 0.5847131 0.5847131 0.6661736 0.6661736 0.7055120 0.7055120 0.8178896 0.8178896 0.9803221 0.9803221 1.1229100 1.1229100 1.1473552 1.1473552 1.1964820 1.1964820 1.3269039 1.3269039 1.5733162 1.5733162 1.7163237 1.7163237 1.8085807 1.8085807 1.8633264 1.8633264 1.9313918 1.9313918 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37500 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850836 -1.9850836 -1.9849276 -1.9849276 -1.9824174 -1.9824174 -1.9797415 -1.9797415 -1.9789694 -1.9789694 -1.9789096 -1.9789096 -1.9769362 -1.9769362 -1.9754684 -1.9754684 -1.9744965 -1.9744965 -1.9730255 -1.9730255 -0.1593897 -0.1593897 -0.0234458 -0.0234458 0.1845308 0.1845308 0.3594813 0.3594813 0.4001280 0.4001280 0.4374518 0.4374518 0.5207172 0.5207172 0.5494089 0.5494089 0.5847866 0.5847866 0.6661626 0.6661626 0.7052922 0.7052922 0.8178901 0.8178901 0.9807984 0.9807984 1.1226072 1.1226072 1.1479941 1.1479941 1.1958678 1.1958678 1.3260776 1.3260776 1.5733259 1.5733259 1.7167680 1.7167680 1.8082886 1.8082886 1.8639698 1.8639698 1.9316737 1.9316737 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37613 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850832 -1.9850832 -1.9849281 -1.9849281 -1.9824174 -1.9824174 -1.9797414 -1.9797414 -1.9789695 -1.9789695 -1.9789096 -1.9789096 -1.9769361 -1.9769361 -1.9754681 -1.9754681 -1.9744963 -1.9744963 -1.9730259 -1.9730259 -0.1593426 -0.1593426 -0.0235264 -0.0235264 0.1844825 0.1844825 0.3596715 0.3596715 0.3999663 0.3999663 0.4374594 0.4374594 0.5207639 0.5207639 0.5495076 0.5495076 0.5848621 0.5848621 0.6661515 0.6661515 0.7050731 0.7050731 0.8178905 0.8178905 0.9812738 0.9812738 1.1223052 1.1223052 1.1486341 1.1486341 1.1952580 1.1952580 1.3252511 1.3252511 1.5733354 1.5733354 1.7172101 1.7172101 1.8079921 1.8079921 1.8646154 1.8646154 1.9319599 1.9319599 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37725 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850828 -1.9850828 -1.9849286 -1.9849286 -1.9824174 -1.9824174 -1.9797413 -1.9797413 -1.9789696 -1.9789696 -1.9789097 -1.9789097 -1.9769360 -1.9769360 -1.9754679 -1.9754679 -1.9744962 -1.9744962 -1.9730263 -1.9730263 -0.1592958 -0.1592958 -0.0236065 -0.0236065 0.1844346 0.1844346 0.3598615 0.3598615 0.3998045 0.3998045 0.4374668 0.4374668 0.5208090 0.5208090 0.5496057 0.5496057 0.5849393 0.5849393 0.6661401 0.6661401 0.7048546 0.7048546 0.8178908 0.8178908 0.9817481 0.9817481 1.1220043 1.1220043 1.1492747 1.1492747 1.1946530 1.1946530 1.3244245 1.3244245 1.5733447 1.5733447 1.7176502 1.7176502 1.8076914 1.8076914 1.8652629 1.8652629 1.9322507 1.9322507 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 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 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 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 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37838 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488869 -3.2488869 -3.2392552 -3.2392552 -3.2138504 -3.2138504 -1.9850824 -1.9850824 -1.9849291 -1.9849291 -1.9824174 -1.9824174 -1.9797412 -1.9797412 -1.9789698 -1.9789698 -1.9789097 -1.9789097 -1.9769359 -1.9769359 -1.9754676 -1.9754676 -1.9744960 -1.9744960 -1.9730267 -1.9730267 -0.1592492 -0.1592492 -0.0236860 -0.0236860 0.1843871 0.1843871 0.3600515 0.3600515 0.3996424 0.3996424 0.4374742 0.4374742 0.5208526 0.5208526 0.5497031 0.5497031 0.5850184 0.5850184 0.6661285 0.6661285 0.7046369 0.7046369 0.8178910 0.8178910 0.9822214 0.9822214 1.1217047 1.1217047 1.1499155 1.1499155 1.1940529 1.1940529 1.3235977 1.3235977 1.5733538 1.5733538 1.7180882 1.7180882 1.8073867 1.8073867 1.8659117 1.8659117 1.9325462 1.9325462 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: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 100.123790025711 Maximum CPU time: 94.2200000000000