From 5119cfa7f3164cdcaed596da7412e6b5127713a5 Mon Sep 17 00:00:00 2001 From: Huub Van Dam Date: Sat, 10 Oct 2015 03:13:32 +0000 Subject: [PATCH] HvD: The correct output obtained after fixing the PBE implementation. --- QA/tests/tddft_he/tddft_he.out | 836 ++++++++++++++++----------------- 1 file changed, 414 insertions(+), 422 deletions(-) diff --git a/QA/tests/tddft_he/tddft_he.out b/QA/tests/tddft_he/tddft_he.out index b7281e5ad4..d9df51825f 100644 --- a/QA/tests/tddft_he/tddft_he.out +++ b/QA/tests/tddft_he/tddft_he.out @@ -1,4 +1,5 @@ argument 1 = tddft_he.nw +All connections between all procs tested: SUCCESS @@ -88,20 +89,20 @@ task tddft energy Job information --------------- - hostname = lagrange - program = /home/edo/nwchem/bin/LINUX64/nwchem - date = Wed Oct 7 17:36:34 2015 + hostname = glogin2 + program = ../../../bin/LINUX64/nwchem + date = Fri Oct 9 20:04:55 2015 - compiled = Wed_Oct_07_17:24:37_2015 - source = /home/edo/nwchem + compiled = Fri_Oct_09_20:03:51_2015 + source = /home/d3y133/nwchem-trunk nwchem branch = Development - nwchem revision = 27531 - ga revision = 10586 + nwchem revision = 27594 + ga revision = 10587 input = tddft_he.nw prefix = tddft_he. data base = ./tddft_he.db status = startup - nproc = 2 + nproc = 1 time left = -1s @@ -121,7 +122,7 @@ task tddft energy --------------------- 0 permanent = . - 0 scratch = . + 0 scratch = /dev/shm @@ -326,22 +327,19 @@ task tddft energy #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = ./tddft_he.aoints.0 + Integral file = /dev/shm/tddft_he.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 184092 + Max. records in memory = 2 Max. records in file = 61168 No. of bits per label = 8 No. of bits per value = 64 -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddft_he.gridpts.0 + Grid_pts file = /dev/shm/tddft_he.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 981749 + Max. records in memory = 9 Max. recs in file = 326206 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12913930 + Heap Space remaining (MW): 12.86 12864778 Stack Space remaining (MW): 13.11 13107060 convergence iter energy DeltaE RMS-Dens Diis-err time @@ -358,349 +356,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Exchange-Corr. energy = -1.071786820732 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 1.999999954446 - - Total iterative time = 0.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 1.0 1.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - b3g 0.0 0.0 - b3u 0.0 0.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.469294D-01 Symmetry=ag - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.514406 1 He s 2 0.284611 1 He s - 4 0.253212 1 He s - - Vector 2 Occ=0.000000D+00 E= 5.266763D-01 Symmetry=ag - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.529683 1 He s 3 -1.170390 1 He s - - Vector 3 Occ=0.000000D+00 E= 3.312960D+00 Symmetry=ag - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.192800 1 He s 2 -1.632137 1 He s - 4 -0.875633 1 He s - - Vector 4 Occ=0.000000D+00 E= 1.775264D+01 Symmetry=ag - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.931110 1 He s 1 -1.566620 1 He s - 3 -1.156181 1 He s 4 0.375725 1 He s - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 8 - Alpha orbitals : 4 - Beta orbitals : 4 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 4 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - Perdew 1991 LDA Correlation Functional 1.00 local - PerdewBurkeErnz. Correlation Functional 1.00 non-local - - TDDFT Information - ----------------- - Calculation type : Tamm-Dancoff TDDFT - Wavefunction type : Restricted singlets & triplets - No. of electrons : 2 - Alpha electrons : 1 - Beta electrons : 1 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Optimal - Davidson threshold : 0.10D-03 - - Memory Information - ------------------ - Available GA space size is 52428784 doubles - Available MA space size is 26213852 doubles - Length of a trial vector is 3 - Algorithm : Incore multiple tensor contraction - Estimated peak GA usage is 37979 doubles - Estimated peak MA usage is 600 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 1 2 ag -0.947 0.527 40.099 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.54E-01 0.10+100 0.0 - 2 2 0 0.75E-03 0.19E-03 0.0 - 3 3 1 0.54E-14 0.19E-06 0.0 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -2.903216575659 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet ag 1.125174577 a.u. 30.6176 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.71621 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.71621 YZ 0.00000 ZZ -0.71621 - Dipole Oscillator Strength 0.00000 - - Occ. 1 ag --- Virt. 2 ag 0.99999 - - Target root = 1 - Target symmetry = none - Ground state energy = -2.903216575659 - Excitation energy = 1.125174576959 - Excited state energy = -1.778041998701 - - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 1 2 ag -0.947 0.527 40.099 --------------------------------------------------------- - - Entering Davidson iterations - Restricted triplet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.21E+00 0.10+100 0.0 - 2 2 0 0.14E-01 0.18E-01 0.0 - 3 3 1 0.23E-15 0.12E-04 0.0 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -2.903216575659 a.u. - - ---------------------------------------------------------------------------- - Root 1 triplet ag 0.931684998 a.u. 25.3524 eV - ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - - Occ. 1 ag --- Virt. 2 ag -0.99634 - Occ. 1 ag --- Virt. 3 ag -0.08546 - - Target root = 1 - Target symmetry = none - Ground state energy = -2.903216575659 - Excitation energy = 0.931684998103 - Excited state energy = -1.971531577557 - - - Task times cpu: 0.2s wall: 0.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - He user specified 4 4 4s - - - Symmetry analysis of basis - -------------------------- - - ag 4 - au 0 - b1g 0 - b1u 0 - b2g 0 - b2u 0 - b3g 0 - b3u 0 - - Caching 1-el integrals - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 1 - No. of electrons : 2 - Alpha electrons : 1 - Beta electrons : 1 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - Perdew 1991 LDA Correlation Functional 1.000 local - PerdewBurkeErnz. Correlation Functional 1.000 non-local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - He 0.35 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2.86104912 - - Non-variational initial energy - ------------------------------ - - Total energy = -2.861049 - 1-e energy = -3.886256 - 2-e energy = 1.025207 - HOMO = -0.917921 - LUMO = 0.533533 - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 ag 3 ag 4 ag - - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 - - #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddft_he.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 184092 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddft_he.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 981749 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12913930 - Stack Space remaining (MW): 13.11 13107060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9030627567 -2.90D+00 5.51D-03 3.32D-03 0.2 - d= 0,ls=0.0,diis 2 -2.9032114005 -1.49D-04 1.33D-03 4.55D-05 0.3 - d= 0,ls=0.0,diis 3 -2.9032165141 -5.11D-06 1.74D-04 3.85D-07 0.3 - d= 0,ls=0.0,diis 4 -2.9032165757 -6.16D-08 5.52D-07 1.20D-11 0.3 - - - Total DFT energy = -2.903216575659 - One electron energy = -3.890360427793 - Coulomb energy = 2.058930672866 - Exchange-Corr. energy = -1.071786820732 - Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 1.999999954446 Total iterative time = 0.1s @@ -753,7 +408,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -1.156181 1 He s 4 0.375725 1 He s - Parallel integral file used 2 records with 0 large values + Parallel integral file used 1 records with 0 large values NWChem TDDFT Module ------------------- @@ -773,12 +428,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Use of symmetry is : off Symmetry adaption is : on Schwarz screening : 0.10D-07 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) XC Information -------------- @@ -804,7 +453,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Memory Information ------------------ - Available GA space size is 52428784 doubles + Available GA space size is 26214384 doubles Available MA space size is 26213852 doubles Length of a trial vector is 3 Algorithm : Incore multiple tensor contraction @@ -823,9 +472,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 1 0 0.54E-01 0.10+100 0.2 - 2 2 0 0.75E-03 0.19E-03 0.2 - 3 3 1 0.56E-14 0.19E-06 0.2 + 1 1 0 0.54E-01 0.10+100 0.0 + 2 2 0 0.75E-03 0.19E-03 0.0 + 3 3 1 0.96E-15 0.19E-06 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met @@ -860,9 +509,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 1 0 0.21E+00 0.10+100 0.2 - 2 2 0 0.14E-01 0.18E-01 0.2 - 3 3 1 0.54E-15 0.12E-04 0.2 + 1 1 0 0.21E+00 0.10+100 0.0 + 2 2 0 0.14E-01 0.18E-01 0.0 + 3 3 1 0.84E-15 0.12E-04 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met @@ -884,7 +533,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Excited state energy = -1.971531577557 - Task times cpu: 1.6s wall: 1.7s + Task times cpu: 0.3s wall: 0.8s NWChem Input Module @@ -918,12 +567,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 0 Caching 1-el integrals - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) General Information ------------------- @@ -984,6 +627,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 + ================================== + === Current Density Functional === + ================================== + + 1.00000000 Hartree-Fock Exchange + 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) Superposition of Atomic Density Guess ------------------------------------- @@ -1012,36 +661,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 ag 3 ag 4 ag - Time after variat. SCF: 1.8 - Time prior to 1st pass: 1.8 + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = ./tddft_he.aoints.0 + Integral file = /dev/shm/tddft_he.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 184092 + Max. records in memory = 2 Max. records in file = 61168 No. of bits per label = 8 No. of bits per value = 64 -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddft_he.gridpts.0 + Grid_pts file = /dev/shm/tddft_he.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 981749 + Max. records in memory = 9 Max. recs in file = 326206 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12913930 + Heap Space remaining (MW): 12.86 12864778 Stack Space remaining (MW): 13.11 13107060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9030627567 -2.90D+00 5.51D-03 3.32D-03 1.8 - d= 0,ls=0.0,diis 2 -2.9032114005 -1.49D-04 1.33D-03 4.55D-05 1.8 - d= 0,ls=0.0,diis 3 -2.9032165141 -5.11D-06 1.74D-04 3.85D-07 1.8 - d= 0,ls=0.0,diis 4 -2.9032165757 -6.16D-08 5.52D-07 1.20D-11 1.8 + d= 0,ls=0.0,diis 1 -2.9030627567 -2.90D+00 5.51D-03 3.32D-03 0.4 + d= 0,ls=0.0,diis 2 -2.9032114005 -1.49D-04 1.33D-03 4.55D-05 0.4 + d= 0,ls=0.0,diis 3 -2.9032165141 -5.11D-06 1.74D-04 3.85D-07 0.4 + d= 0,ls=0.0,diis 4 -2.9032165757 -6.16D-08 5.52D-07 1.20D-11 0.4 Total DFT energy = -2.903216575659 @@ -1052,7 +698,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Numeric. integr. density = 1.999999954446 - Total iterative time = 0.0s + Total iterative time = 0.1s @@ -1102,7 +748,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -1.156181 1 He s 4 0.375725 1 He s - Parallel integral file used 2 records with 0 large values + Parallel integral file used 1 records with 0 large values NWChem TDDFT Module ------------------- @@ -1153,7 +799,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Memory Information ------------------ - Available GA space size is 52428784 doubles + Available GA space size is 26214384 doubles Available MA space size is 26213852 doubles Length of a trial vector is 3 Algorithm : Incore multiple tensor contraction @@ -1172,20 +818,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 1 0 0.51E-01 0.10+100 0.0 - 2 2 0 0.13E-02 0.18E-03 0.0 - 3 3 1 0.34E-14 0.43E-06 0.0 + 1 1 0 0.54E-01 0.10+100 0.2 + 2 2 0 0.75E-03 0.19E-03 0.2 + 3 3 1 0.81E-14 0.19E-06 0.2 ---- ------ ------ --------- --------- --------- Convergence criterion met Ground state ag -2.903216575659 a.u. ---------------------------------------------------------------------------- - Root 1 singlet ag 1.130724083 a.u. 30.7686 eV + Root 1 singlet ag 1.125174577 a.u. 30.6176 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.71611 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.71611 YZ 0.00000 ZZ -0.71611 + Transition Moments XX -0.71621 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.71621 YZ 0.00000 ZZ -0.71621 Dipole Oscillator Strength 0.00000 Occ. 1 ag --- Virt. 2 ag 0.99999 @@ -1193,8 +839,354 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Target root = 1 Target symmetry = none Ground state energy = -2.903216575659 - Excitation energy = 1.130724083346 - Excited state energy = -1.772492492313 + Excitation energy = 1.125174576959 + Excited state energy = -1.778041998701 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 ag -0.947 0.527 40.099 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E+00 0.10+100 0.2 + 2 2 0 0.14E-01 0.18E-01 0.2 + 3 3 1 0.29E-15 0.12E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2.903216575659 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet ag 0.931684998 a.u. 25.3524 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 ag --- Virt. 2 ag -0.99634 + Occ. 1 ag --- Virt. 3 ag -0.08546 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.903216575659 + Excitation energy = 0.931684998103 + Excited state energy = -1.971531577557 + + + Task times cpu: 1.3s wall: 1.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Symmetry analysis of basis + -------------------------- + + ag 4 + au 0 + b1g 0 + b1u 0 + b2g 0 + b2u 0 + b3g 0 + b3u 0 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + ================================== + === Current Density Functional === + ================================== + + 1.00000000 Hartree-Fock Exchange + 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 ag 4 ag + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = /dev/shm/tddft_he.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 61168 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /dev/shm/tddft_he.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 326206 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864778 + Stack Space remaining (MW): 13.11 13107060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9030627567 -2.90D+00 5.51D-03 3.32D-03 1.7 + d= 0,ls=0.0,diis 2 -2.9032114005 -1.49D-04 1.33D-03 4.55D-05 1.7 + d= 0,ls=0.0,diis 3 -2.9032165141 -5.11D-06 1.74D-04 3.85D-07 1.7 + d= 0,ls=0.0,diis 4 -2.9032165757 -6.16D-08 5.52D-07 1.20D-11 1.7 + + + Total DFT energy = -2.903216575659 + One electron energy = -3.890360427793 + Coulomb energy = 2.058930672866 + Exchange-Corr. energy = -1.071786820732 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999954446 + + Total iterative time = 0.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 1.0 1.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + b3g 0.0 0.0 + b3u 0.0 0.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.469294D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.514406 1 He s 2 0.284611 1 He s + 4 0.253212 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.266763D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.529683 1 He s 3 -1.170390 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.312960D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.192800 1 He s 2 -1.632137 1 He s + 4 -0.875633 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.775264D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.931110 1 He s 1 -1.566620 1 He s + 3 -1.156181 1 He s 4 0.375725 1 He s + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + ================================== + === Current Density Functional === + ================================== + + 1.00000000 Hartree-Fock Exchange + 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213852 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 ag -0.947 0.527 40.099 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.54E-01 0.10+100 0.0 + 2 2 0 0.75E-03 0.19E-03 0.0 + 3 3 1 0.32E-15 0.19E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2.903216575659 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet ag 1.125174577 a.u. 30.6176 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.71621 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.71621 YZ 0.00000 ZZ -0.71621 + Dipole Oscillator Strength 0.00000 + + Occ. 1 ag --- Virt. 2 ag 0.99999 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.903216575659 + Excitation energy = 1.125174576959 + Excited state energy = -1.778041998701 1 smallest eigenvalue differences (eV) @@ -1210,30 +1202,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- 1 1 0 0.21E+00 0.10+100 0.0 - 2 2 0 0.15E-01 0.18E-01 0.0 - 3 3 1 0.39E-15 0.13E-04 0.0 + 2 2 0 0.14E-01 0.18E-01 0.0 + 3 3 1 0.37E-15 0.12E-04 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met Ground state ag -2.903216575659 a.u. ---------------------------------------------------------------------------- - Root 1 triplet ag 0.925537649 a.u. 25.1852 eV + Root 1 triplet ag 0.931684998 a.u. 25.3524 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 1 ag --- Virt. 2 ag -0.99619 - Occ. 1 ag --- Virt. 3 ag -0.08714 + Occ. 1 ag --- Virt. 2 ag -0.99634 + Occ. 1 ag --- Virt. 3 ag -0.08546 Target root = 1 Target symmetry = none Ground state energy = -2.903216575659 - Excitation energy = 0.925537649081 - Excited state energy = -1.977678926579 + Excitation energy = 0.931684998103 + Excited state energy = -1.971531577557 - Task times cpu: 0.2s wall: 0.2s + Task times cpu: 0.3s wall: 0.4s NWChem Input Module @@ -1250,11 +1242,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1140 1140 1.02e+04 1710 4690 72 0 1160 -number of processes/call 1.05e+00 1.21e+00 1.09e+00 0.00e+00 0.00e+00 -bytes total: 4.03e+05 8.57e+04 1.28e+05 6.40e+01 0.00e+00 9.28e+03 -bytes remote: 3.08e+04 1.18e+04 2.67e+04 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 135696 bytes +calls: 972 972 1.92e+04 2314 8970 72 0 1293 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 7.15e+05 1.15e+05 2.13e+05 1.28e+02 0.00e+00 1.03e+04 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 203160 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -1266,8 +1258,8 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 24 57 current total bytes 0 0 - maximum total bytes 1545776 22509720 - maximum total K-bytes 1546 22510 + maximum total bytes 1938992 22509720 + maximum total K-bytes 1939 22510 maximum total M-bytes 2 23 @@ -1304,4 +1296,4 @@ MA usage statistics: T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 1.9s wall: 2.1s + Total times cpu: 2.0s wall: 6.3s