mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-29 06:35:39 -04:00
added TCNE spinkick rt-tddft QA test
This commit is contained in:
Ken Lopata
parent
c283a057f3
commit
39ff8c0679
6 changed files with 2665 additions and 2499 deletions
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@ -8,15 +8,11 @@
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## moment and energy should be time-independent and consistent with
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## the DFT SCF values.
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##
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## Manual checks:
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##
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## Total energy: -394.71444119
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## $ grep "Total DFT energy = " cytosine.out | grep -v "#"
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## $ grep "# Etot$" cytosine.out
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##
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## Dipole moment: (2.256532, -0.774701, 1.145943)
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## $ grep -A9 "Multipole" cytosine.out | tail -n3 | cut -c10-30
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## $ grep "# Dipole.*\]$" cytosine.out | cut -c12-91
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## Suggested checks:
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## nw_rtparse -xdipole -px -c myrun.out cytosine.out
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## nw_rtparse -xdipole -py -c myrun.out cytosine.out
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## nw_rtparse -xdipole -pz -c myrun.out cytosine.out
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## nw_rtparse -xenergy -c myrun.out cytosine.out
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##
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title "Cytosine CD fitting + CAM-B3LYP"
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@ -13,15 +13,11 @@
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## moment and energy should be time-independent and consistent with
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## the DFT SCF values.
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##
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## Manual checks:
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##
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## Total energy: -394.71444119
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## $ grep "Total DFT energy = " cytosine.out | grep -v "#"
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## $ grep "# Etot$" cytosine.out
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##
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## Dipole moment: (2.256532, -0.774701, 1.145943)
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## $ grep -A9 "Multipole" cytosine.out | tail -n3 | cut -c10-30
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## $ grep "# Dipole.*\]$" cytosine.out | cut -c12-91
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## Suggested checks:
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## nw_rtparse -xdipole -px -c myrun.out cytosine.out
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## nw_rtparse -xdipole -py -c myrun.out cytosine.out
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## nw_rtparse -xdipole -pz -c myrun.out cytosine.out
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## nw_rtparse -xenergy -c myrun.out cytosine.out
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##
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title "Cytosine CD fitting + CAM-B3LYP"
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@ -304,7 +300,7 @@ task dft rt_tddft
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hostname = hydra
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program = /home/lopata/nwchem/nwchem-trunk/bin/LINUX64/nwchem
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date = Thu Mar 14 13:30:10 2013
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date = Thu Mar 14 17:00:45 2013
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compiled = Thu_Mar_14_13:29:59_2013
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source = /home/lopata/nwchem/nwchem-trunk
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@ -823,7 +819,7 @@ task dft rt_tddft
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HOMO = -0.278990
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LUMO = -0.013652
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Time after variat. SCF: 2.1
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Time after variat. SCF: 2.0
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3 Center 2 Electron Integral Information
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----------------------------------------
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@ -843,19 +839,19 @@ task dft rt_tddft
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Integral file = ./scratch/cytosine.aoints.0
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Record size in doubles = 65536 No. of integs per rec = 43688
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Max. records in memory = 347 Max. records in file = 362059
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Max. records in memory = 347 Max. records in file = 362061
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No. of bits per label = 8 No. of bits per value = 64
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#quartets = 1.780D+06 #integrals = 3.802D+07 #direct = 0.0% #cached =100.0%
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File balance: exchanges= 4 moved= 18 time= 0.0
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File balance: exchanges= 4 moved= 6 time= 0.0
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Grid_pts file = ./scratch/cytosine.gridpts.0
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Record size in doubles = 12289 No. of grid_pts per rec = 3070
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Max. records in memory = 25 Max. recs in file = 1930831
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Max. records in memory = 25 Max. recs in file = 1930841
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Memory utilization after 1st SCF pass:
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@ -865,35 +861,35 @@ File balance: exchanges= 4 moved= 18 time= 0.0
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convergence iter energy DeltaE RMS-Dens Diis-err time
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---------------- ----- ----------------- --------- --------- --------- ------
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d= 0,ls=0.0,diis 1 -394.5087684701 -7.55D+02 1.49D-02 1.77D+00 18.3
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d= 0,ls=0.0,diis 2 -394.3708866113 1.38D-01 9.01D-03 3.53D+00 21.0
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d= 0,ls=0.0,diis 3 -394.7055958885 -3.35D-01 1.69D-03 8.94D-02 23.7
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d= 0,ls=0.0,diis 4 -394.7121142306 -6.52D-03 6.71D-04 2.30D-02 26.4
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d= 0,ls=0.0,diis 5 -394.7143237289 -2.21D-03 1.89D-04 1.00D-03 29.1
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d= 0,ls=0.0,diis 2 -394.3708866474 1.38D-01 9.01D-03 3.53D+00 20.9
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d= 0,ls=0.0,diis 3 -394.7055958865 -3.35D-01 1.69D-03 8.94D-02 23.6
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d= 0,ls=0.0,diis 4 -394.7121142318 -6.52D-03 6.71D-04 2.30D-02 26.3
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d= 0,ls=0.0,diis 5 -394.7143237289 -2.21D-03 1.89D-04 1.00D-03 29.0
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Resetting Diis
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d= 0,ls=0.0,diis 6 -394.7144243749 -1.01D-04 6.29D-05 1.23D-04 31.8
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d= 0,ls=0.0,diis 7 -394.7144396775 -1.53D-05 3.47D-05 9.08D-06 34.5
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d= 0,ls=0.0,diis 8 -394.7144399017 -2.24D-07 1.45D-05 1.14D-05 37.2
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d= 0,ls=0.0,diis 9 -394.7144411110 -1.21D-06 5.82D-06 4.03D-07 39.9
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d= 0,ls=0.0,diis 10 -394.7144411716 -6.06D-08 3.11D-06 9.11D-08 42.6
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d= 0,ls=0.0,diis 11 -394.7144411906 -1.90D-08 1.05D-06 1.79D-08 45.3
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d= 0,ls=0.0,diis 12 -394.7144411930 -2.38D-09 2.84D-07 1.95D-09 47.9
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d= 0,ls=0.0,diis 13 -394.7144411933 -2.89D-10 1.68D-07 1.08D-10 50.6
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d= 0,ls=0.0,diis 14 -394.7144411933 -5.09D-11 4.08D-08 1.66D-11 53.3
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d= 0,ls=0.0,diis 15 -394.7144411933 -2.96D-12 1.08D-08 1.12D-12 56.0
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d= 0,ls=0.0,diis 16 -394.7144411933 -2.61D-12 4.71D-09 2.92D-13 58.7
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d= 0,ls=0.0,diis 17 -394.7144411933 -1.82D-12 1.12D-09 2.85D-14 61.4
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d= 0,ls=0.0,diis 18 -394.7144411933 6.37D-12 6.10D-10 4.84D-15 64.1
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d= 0,ls=0.0,diis 6 -394.7144243749 -1.01D-04 6.29D-05 1.23D-04 31.6
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d= 0,ls=0.0,diis 7 -394.7144396775 -1.53D-05 3.47D-05 9.08D-06 34.3
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d= 0,ls=0.0,diis 8 -394.7144399017 -2.24D-07 1.45D-05 1.14D-05 37.0
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d= 0,ls=0.0,diis 9 -394.7144411110 -1.21D-06 5.82D-06 4.03D-07 39.7
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d= 0,ls=0.0,diis 10 -394.7144411716 -6.06D-08 3.11D-06 9.11D-08 42.3
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d= 0,ls=0.0,diis 11 -394.7144411906 -1.90D-08 1.05D-06 1.79D-08 45.0
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d= 0,ls=0.0,diis 12 -394.7144411930 -2.38D-09 2.84D-07 1.95D-09 47.7
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d= 0,ls=0.0,diis 13 -394.7144411933 -2.95D-10 1.68D-07 1.08D-10 50.3
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d= 0,ls=0.0,diis 14 -394.7144411933 -4.81D-11 4.06D-08 1.64D-11 53.0
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d= 0,ls=0.0,diis 15 -394.7144411933 -3.87D-12 1.09D-08 1.10D-12 55.7
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d= 0,ls=0.0,diis 16 -394.7144411933 -4.55D-13 4.48D-09 2.42D-13 58.4
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d= 0,ls=0.0,diis 17 -394.7144411933 1.82D-12 1.10D-09 2.76D-14 61.0
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d= 0,ls=0.0,diis 18 -394.7144411933 -1.14D-12 5.99D-10 8.41D-15 63.7
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Total DFT energy = -394.714441193326
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One electron energy = -1250.676384678884
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Coulomb energy = 548.234893722243
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Exchange-Corr. energy = -53.055334766490
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Total DFT energy = -394.714441193328
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One electron energy = -1250.676384695044
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Coulomb energy = 548.234893740195
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Exchange-Corr. energy = -53.055334768283
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Nuclear repulsion energy = 360.782384529804
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Numeric. integr. density = 57.999996219656
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Total iterative time = 61.3s
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Total iterative time = 60.9s
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@ -964,7 +960,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0
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MO Center= 1.8D+00, 2.8D+00, -1.7D+00, r^2= 4.0D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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113 -0.310723 12 N px 62 0.295984 6 H s
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113 -0.310723 12 N px 62 0.295985 6 H s
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67 -0.263190 7 H s 114 0.237530 12 N py
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86 0.173534 10 N py 5 -0.172550 1 C py
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31 0.159075 3 C s
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@ -1129,7 +1125,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0
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MO Center= 1.7D+00, 8.3D-01, -1.5D+00, r^2= 1.0D+01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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73 1.418671 8 H s 58 -1.050882 5 H s
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73 1.418672 8 H s 58 -1.050882 5 H s
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45 -0.953737 4 C s 78 0.943771 9 H s
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31 -0.773682 3 C s 63 -0.752709 6 H s
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35 -0.738086 3 C px 84 0.669268 10 N s
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@ -1298,7 +1294,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0
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Parallel integral file used 872 records with 0 large values
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Task times cpu: 64.1s wall: 64.7s
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Task times cpu: 63.7s wall: 64.4s
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NWChem Input Module
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@ -1316,7 +1312,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0
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The DFT is already converged
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Total DFT energy = -394.714441193326
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Total DFT energy = -394.714441193328
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int_init: cando_txs set to always be F
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Caching 1-el integrals
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@ -1413,7 +1409,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0
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Geometry Atoms Basis func. Nuc. charge Nuc. dip. mom.
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-----------------------------------------------------------------------------------------
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*system 13 (100% ) 137 (100% ) 58.00 100.46 185.60 -221.23
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[prof] Fock core initialization took 5 ms.
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[prof] Fock core initialization took 0 ms.
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=============== Geometry Initialization ===============
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Active geometry: "system"
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@ -1514,69 +1510,69 @@ File balance: exchanges= 4 moved= 18 time= 0.0
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3 2.00 -1.44104250E+01
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4 2.00 -1.43728591E+01
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5 2.00 -1.03649178E+01
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6 2.00 -1.03551113E+01
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6 2.00 -1.03551114E+01
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7 2.00 -1.03310728E+01
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8 2.00 -1.02652043E+01
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9 2.00 -1.11805487E+00
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10 2.00 -1.06871393E+00
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11 2.00 -1.03371211E+00
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12 2.00 -9.61671966E-01
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13 2.00 -8.81099316E-01
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14 2.00 -7.63602762E-01
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15 2.00 -7.40023832E-01
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12 2.00 -9.61671965E-01
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13 2.00 -8.81099314E-01
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14 2.00 -7.63602761E-01
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15 2.00 -7.40023831E-01
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16 2.00 -6.73336661E-01
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17 2.00 -6.53981909E-01
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18 2.00 -6.14174557E-01
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19 2.00 -5.88327584E-01
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20 2.00 -5.31123214E-01
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21 2.00 -5.27218065E-01
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22 2.00 -5.12525939E-01
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23 2.00 -4.55985178E-01
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24 2.00 -4.49594154E-01
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25 2.00 -4.04619519E-01
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17 2.00 -6.53981906E-01
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18 2.00 -6.14174556E-01
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19 2.00 -5.88327583E-01
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20 2.00 -5.31123212E-01
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21 2.00 -5.27218063E-01
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22 2.00 -5.12525938E-01
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23 2.00 -4.55985177E-01
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24 2.00 -4.49594153E-01
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25 2.00 -4.04619517E-01
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26 2.00 -3.26990576E-01
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27 2.00 -3.17572041E-01
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28 2.00 -2.98909498E-01
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29 2.00 -2.80044369E-01
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30 0.00 1.01979782E-02
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31 0.00 7.58809421E-02
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32 0.00 9.11990167E-02
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27 2.00 -3.17572040E-01
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28 2.00 -2.98909496E-01
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29 2.00 -2.80044367E-01
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30 0.00 1.01979792E-02
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31 0.00 7.58809438E-02
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32 0.00 9.11990175E-02
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33 0.00 1.13079222E-01
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34 0.00 1.40405383E-01
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34 0.00 1.40405384E-01
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35 0.00 1.65591510E-01
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36 0.00 1.94008946E-01
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37 0.00 2.10613001E-01
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38 0.00 2.70121319E-01
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39 0.00 2.92985010E-01
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40 0.00 3.50308272E-01
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41 0.00 3.56779974E-01
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37 0.00 2.10613003E-01
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38 0.00 2.70121320E-01
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39 0.00 2.92985012E-01
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40 0.00 3.50308274E-01
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41 0.00 3.56779975E-01
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42 0.00 3.76415135E-01
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43 0.00 3.98959959E-01
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44 0.00 4.21443510E-01
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45 0.00 4.83638880E-01
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46 0.00 4.87464013E-01
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47 0.00 5.01906995E-01
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48 0.00 5.23918159E-01
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49 0.00 5.63040475E-01
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50 0.00 5.70226252E-01
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51 0.00 5.81801166E-01
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52 0.00 5.92730246E-01
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43 0.00 3.98959960E-01
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44 0.00 4.21443511E-01
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45 0.00 4.83638881E-01
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46 0.00 4.87464014E-01
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47 0.00 5.01906996E-01
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48 0.00 5.23918161E-01
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49 0.00 5.63040476E-01
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50 0.00 5.70226253E-01
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51 0.00 5.81801167E-01
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52 0.00 5.92730247E-01
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53 0.00 6.12501343E-01
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54 0.00 6.49539537E-01
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55 0.00 6.60021133E-01
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54 0.00 6.49539538E-01
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55 0.00 6.60021135E-01
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56 0.00 6.65146034E-01
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57 0.00 6.85701684E-01
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58 0.00 7.22382294E-01
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59 0.00 7.71040611E-01
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60 0.00 7.84612461E-01
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57 0.00 6.85701686E-01
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58 0.00 7.22382297E-01
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59 0.00 7.71040612E-01
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60 0.00 7.84612463E-01
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61 0.00 8.12916383E-01
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62 0.00 8.28999360E-01
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63 0.00 8.56122668E-01
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62 0.00 8.28999361E-01
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63 0.00 8.56122671E-01
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64 0.00 8.63132213E-01
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65 0.00 8.92594347E-01
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66 0.00 9.18982322E-01
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67 0.00 9.36265832E-01
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68 0.00 9.64630165E-01
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65 0.00 8.92594348E-01
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66 0.00 9.18982323E-01
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67 0.00 9.36265833E-01
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68 0.00 9.64630166E-01
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69 0.00 9.84424025E-01
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70 0.00 1.00257079E+00
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71 0.00 1.01478350E+00
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@ -1584,18 +1580,18 @@ File balance: exchanges= 4 moved= 18 time= 0.0
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73 0.00 1.07747278E+00
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74 0.00 1.10952290E+00
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75 0.00 1.13078759E+00
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76 0.00 1.14850498E+00
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76 0.00 1.14850499E+00
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77 0.00 1.17150859E+00
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78 0.00 1.19278602E+00
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79 0.00 1.20080321E+00
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80 0.00 1.23127323E+00
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81 0.00 1.27260218E+00
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82 0.00 1.28206612E+00
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83 0.00 1.33878643E+00
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83 0.00 1.33878644E+00
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84 0.00 1.34440341E+00
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85 0.00 1.37965664E+00
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86 0.00 1.45433068E+00
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87 0.00 1.48318571E+00
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87 0.00 1.48318572E+00
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88 0.00 1.52698587E+00
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89 0.00 1.56549247E+00
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90 0.00 1.58434519E+00
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@ -1604,7 +1600,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0
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93 0.00 1.69589908E+00
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94 0.00 1.74308851E+00
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95 0.00 1.75884977E+00
|
||||
96 0.00 1.76872160E+00
|
||||
96 0.00 1.76872161E+00
|
||||
97 0.00 1.80827578E+00
|
||||
98 0.00 1.82634868E+00
|
||||
99 0.00 1.84014405E+00
|
||||
|
|
@ -1616,7 +1612,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0
|
|||
105 0.00 1.98564891E+00
|
||||
106 0.00 2.04876913E+00
|
||||
107 0.00 2.06182920E+00
|
||||
108 0.00 2.10145853E+00
|
||||
108 0.00 2.10145854E+00
|
||||
109 0.00 2.15301298E+00
|
||||
110 0.00 2.15868094E+00
|
||||
111 0.00 2.25364792E+00
|
||||
|
|
@ -1632,7 +1628,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0
|
|||
121 0.00 2.61810313E+00
|
||||
122 0.00 2.64394918E+00
|
||||
123 0.00 2.69598832E+00
|
||||
124 0.00 2.72321283E+00
|
||||
124 0.00 2.72321284E+00
|
||||
125 0.00 2.75873194E+00
|
||||
126 0.00 2.82113502E+00
|
||||
127 0.00 2.84969613E+00
|
||||
|
|
@ -1645,7 +1641,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0
|
|||
134 0.00 3.53563229E+00
|
||||
135 0.00 3.54386231E+00
|
||||
136 0.00 3.59400611E+00
|
||||
137 0.00 3.74396995E+00
|
||||
137 0.00 3.74396996E+00
|
||||
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
|
|
@ -1653,254 +1649,254 @@ File balance: exchanges= 4 moved= 18 time= 0.0
|
|||
|
||||
Integral file = ./scratch/cytosine.aoints.0
|
||||
Record size in doubles = 65536 No. of integs per rec = 43688
|
||||
Max. records in memory = 347 Max. records in file = 362059
|
||||
Max. records in memory = 347 Max. records in file = 362061
|
||||
No. of bits per label = 8 No. of bits per value = 64
|
||||
|
||||
|
||||
#quartets = 1.780D+06 #integrals = 3.804D+07 #direct = 0.0% #cached =100.0%
|
||||
|
||||
|
||||
File balance: exchanges= 3 moved= 17 time= 0.0
|
||||
File balance: exchanges= 3 moved= 16 time= 0.0
|
||||
|
||||
[prof] Fock CS CAM exch took 14 s.
|
||||
|
||||
Grid_pts file = ./scratch/cytosine.gridpts.0
|
||||
Record size in doubles = 12289 No. of grid_pts per rec = 3070
|
||||
Max. records in memory = 25 Max. recs in file = 1930831
|
||||
Max. records in memory = 25 Max. recs in file = 1930841
|
||||
|
||||
[prof] Fock CS dft xc took 2133 ms.
|
||||
[prof] Fock CS dft xc took 2137 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 16 s.
|
||||
<rt_tddft>: 0.00000 ### Propagation started ###
|
||||
[prof] Fock CS z2d took 5 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1317 ms.
|
||||
[prof] Fock CS dft xc took 1933 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3265 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1313 ms.
|
||||
[prof] Fock CS dft xc took 1933 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3257 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
<rt_tddft>: 0.00000 ### Checks passed ###
|
||||
[prof] Checks took 3265 ms.
|
||||
<rt_tddft>: 0.00000 ### No applied E-field ###
|
||||
<rt_tddft>: 0.00000 3.607823845298E+002 # Enuc
|
||||
<rt_tddft>: 0.00000 -1.250676384670E+003 # Ecore
|
||||
<rt_tddft>: 0.00000 5.482348937143E+002 # Ecoul
|
||||
<rt_tddft>: 0.00000 -5.305533476778E+001 # Exc(1)
|
||||
<rt_tddft>: 0.00000 0.000000000000E+000 # Exc(2)
|
||||
<rt_tddft>: 0.00000 -3.947144411935E+002 # Etot
|
||||
<rt_tddft>: 0.00000 -2.273736754432E-013 # Eadded
|
||||
<rt_tddft>: 0.00000 2.256531587404E+000 -7.747012923653E-001 1.145943039664E+000 # Dipole moment [system]
|
||||
[prof] Properties took 5 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1321 ms.
|
||||
[prof] Fock CS dft xc took 1941 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3277 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms.
|
||||
[prof] Fock CS z2d took 5 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1317 ms.
|
||||
[prof] Fock CS CAM exch took 1325 ms.
|
||||
[prof] Fock CS dft xc took 1945 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3277 ms.
|
||||
[prof] Fock CS d2z took 5 ms.
|
||||
[prof] Fock CS total build took 3285 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms.
|
||||
<rt_tddft>: 0.00000 6.735945135006E-012 # Magnus interpol (matrix 1 of 1)
|
||||
<rt_tddft>: 0.00000 2 # Magnus total interpolations
|
||||
[prof] Magnus propagation converged after 2 interpolations; took 6733 ms.
|
||||
[prof] Complete time step took 11 s.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1317 ms.
|
||||
[prof] Fock CS dft xc took 1933 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3265 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
<rt_tddft>: 0.20000 ### Checks passed ###
|
||||
[prof] Checks took 3273 ms.
|
||||
<rt_tddft>: 0.20000 ### No applied E-field ###
|
||||
<rt_tddft>: 0.20000 3.607823845298E+002 # Enuc
|
||||
<rt_tddft>: 0.20000 -1.250676384657E+003 # Ecore
|
||||
<rt_tddft>: 0.20000 5.482348936996E+002 # Ecoul
|
||||
<rt_tddft>: 0.20000 -5.305533476571E+001 # Exc(1)
|
||||
<rt_tddft>: 0.20000 0.000000000000E+000 # Exc(2)
|
||||
<rt_tddft>: 0.20000 -3.947144411935E+002 # Etot
|
||||
<rt_tddft>: 0.20000 2.614797267597E-012 # Eadded
|
||||
<rt_tddft>: 0.20000 2.256531586826E+000 -7.747012924171E-001 1.145943039376E+000 # Dipole moment [system]
|
||||
[prof] Properties took 4 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 17 ms.
|
||||
[prof] Fock CS CAM exch took 1325 ms.
|
||||
[prof] Fock CS dft xc took 1937 ms.
|
||||
[prof] Fock CS dft xc took 1941 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3281 ms.
|
||||
[prof] Fock CS total build took 3285 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
<rt_tddft>: 0.00000 ### Checks passed ###
|
||||
[prof] Checks took 3293 ms.
|
||||
<rt_tddft>: 0.00000 ### No applied E-field ###
|
||||
<rt_tddft>: 0.00000 3.607823845298E+002 # Enuc
|
||||
<rt_tddft>: 0.00000 -1.250676384591E+003 # Ecore
|
||||
<rt_tddft>: 0.00000 5.482348936284E+002 # Ecoul
|
||||
<rt_tddft>: 0.00000 -5.305533476016E+001 # Exc(1)
|
||||
<rt_tddft>: 0.00000 0.000000000000E+000 # Exc(2)
|
||||
<rt_tddft>: 0.00000 -3.947144411933E+002 # Etot
|
||||
<rt_tddft>: 0.00000 -1.023181539495E-012 # Eadded
|
||||
<rt_tddft>: 0.00000 2.256531541946E+000 -7.747013197611E-001 1.145943020996E+000 # Dipole moment [system]
|
||||
[prof] Properties took 5 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 9 ms.
|
||||
[prof] Fock CS CAM exch took 1317 ms.
|
||||
[prof] Fock CS dft xc took 1941 ms.
|
||||
[prof] Fock CS CAM exch took 1325 ms.
|
||||
[prof] Fock CS dft xc took 1953 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3265 ms.
|
||||
[prof] Fock CS total build took 3285 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms.
|
||||
[prof] Fock CS z2d took 4 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1325 ms.
|
||||
[prof] Fock CS dft xc took 1949 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3289 ms.
|
||||
[prof] Fields and excitation potential took 5 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms.
|
||||
<rt_tddft>: 0.20000 5.316902473851E-011 # Magnus interpol (matrix 1 of 1)
|
||||
<rt_tddft>: 0.20000 2 # Magnus total interpolations
|
||||
[prof] Magnus propagation converged after 2 interpolations; took 6721 ms.
|
||||
<rt_tddft>: 0.00000 2.621902694955E-012 # Magnus interpol (matrix 1 of 1)
|
||||
<rt_tddft>: 0.00000 2 # Magnus total interpolations
|
||||
[prof] Magnus propagation converged after 2 interpolations; took 6757 ms.
|
||||
[prof] Complete time step took 11 s.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1321 ms.
|
||||
[prof] Fock CS dft xc took 1929 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3261 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
<rt_tddft>: 0.40000 ### Checks passed ###
|
||||
[prof] Checks took 3269 ms.
|
||||
<rt_tddft>: 0.40000 ### No applied E-field ###
|
||||
<rt_tddft>: 0.40000 3.607823845298E+002 # Enuc
|
||||
<rt_tddft>: 0.40000 -1.250676384638E+003 # Ecore
|
||||
<rt_tddft>: 0.40000 5.482348936791E+002 # Ecoul
|
||||
<rt_tddft>: 0.40000 -5.305533476406E+001 # Exc(1)
|
||||
<rt_tddft>: 0.40000 0.000000000000E+000 # Exc(2)
|
||||
<rt_tddft>: 0.40000 -3.947144411935E+002 # Etot
|
||||
<rt_tddft>: 0.40000 -6.821210263297E-013 # Eadded
|
||||
<rt_tddft>: 0.40000 2.256531586076E+000 -7.747012930371E-001 1.145943039065E+000 # Dipole moment [system]
|
||||
[prof] Properties took 4 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1325 ms.
|
||||
[prof] Fock CS dft xc took 1941 ms.
|
||||
[prof] Fock CS dft xc took 1945 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3277 ms.
|
||||
[prof] Fock CS total build took 3285 ms.
|
||||
[prof] Fields and excitation potential took 4 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms.
|
||||
<rt_tddft>: 0.20000 ### Checks passed ###
|
||||
[prof] Checks took 3293 ms.
|
||||
<rt_tddft>: 0.20000 ### No applied E-field ###
|
||||
<rt_tddft>: 0.20000 3.607823845298E+002 # Enuc
|
||||
<rt_tddft>: 0.20000 -1.250676384594E+003 # Ecore
|
||||
<rt_tddft>: 0.20000 5.482348936308E+002 # Ecoul
|
||||
<rt_tddft>: 0.20000 -5.305533476019E+001 # Exc(1)
|
||||
<rt_tddft>: 0.20000 0.000000000000E+000 # Exc(2)
|
||||
<rt_tddft>: 0.20000 -3.947144411933E+002 # Etot
|
||||
<rt_tddft>: 0.20000 -1.023181539495E-012 # Eadded
|
||||
<rt_tddft>: 0.20000 2.256531542090E+000 -7.747013199429E-001 1.145943021063E+000 # Dipole moment [system]
|
||||
[prof] Properties took 5 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CD fitting coul took 9 ms.
|
||||
[prof] Fock CS CAM exch took 1325 ms.
|
||||
[prof] Fock CS dft xc took 1941 ms.
|
||||
[prof] Fock CS dft xc took 1953 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3277 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms.
|
||||
<rt_tddft>: 0.40000 6.800515706118E-011 # Magnus interpol (matrix 1 of 1)
|
||||
<rt_tddft>: 0.40000 2 # Magnus total interpolations
|
||||
[prof] Magnus propagation converged after 2 interpolations; took 6733 ms.
|
||||
[prof] Complete time step took 11 s.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 17 ms.
|
||||
[prof] Fock CS CAM exch took 1321 ms.
|
||||
[prof] Fock CS dft xc took 1933 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3277 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
<rt_tddft>: 0.60000 ### Checks passed ###
|
||||
[prof] Checks took 3285 ms.
|
||||
<rt_tddft>: 0.60000 ### No applied E-field ###
|
||||
<rt_tddft>: 0.60000 3.607823845298E+002 # Enuc
|
||||
<rt_tddft>: 0.60000 -1.250676384610E+003 # Ecore
|
||||
<rt_tddft>: 0.60000 5.482348936453E+002 # Ecoul
|
||||
<rt_tddft>: 0.60000 -5.305533475909E+001 # Exc(1)
|
||||
<rt_tddft>: 0.60000 0.000000000000E+000 # Exc(2)
|
||||
<rt_tddft>: 0.60000 -3.947144411935E+002 # Etot
|
||||
<rt_tddft>: 0.60000 6.821210263297E-013 # Eadded
|
||||
<rt_tddft>: 0.60000 2.256531584364E+000 -7.747012941348E-001 1.145943038346E+000 # Dipole moment [system]
|
||||
[prof] Properties took 4 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1321 ms.
|
||||
[prof] Fock CS dft xc took 1941 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3277 ms.
|
||||
[prof] Fock CS total build took 3293 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 8 ms.
|
||||
[prof] Fock CS CAM exch took 1321 ms.
|
||||
[prof] Fock CS dft xc took 1937 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3265 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1325 ms.
|
||||
[prof] Fock CS dft xc took 1949 ms.
|
||||
[prof] Fock CS d2z took 5 ms.
|
||||
[prof] Fock CS total build took 3289 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms.
|
||||
<rt_tddft>: 0.60000 3.954792049399E-011 # Magnus interpol (matrix 1 of 1)
|
||||
<rt_tddft>: 0.60000 2 # Magnus total interpolations
|
||||
[prof] Magnus propagation converged after 2 interpolations; took 6721 ms.
|
||||
<rt_tddft>: 0.20000 2.078159866414E-011 # Magnus interpol (matrix 1 of 1)
|
||||
<rt_tddft>: 0.20000 2 # Magnus total interpolations
|
||||
[prof] Magnus propagation converged after 2 interpolations; took 6761 ms.
|
||||
[prof] Complete time step took 11 s.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 17 ms.
|
||||
[prof] Fock CS CAM exch took 1317 ms.
|
||||
[prof] Fock CS dft xc took 1933 ms.
|
||||
[prof] Fock CS d2z took 5 ms.
|
||||
[prof] Fock CS total build took 3269 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1329 ms.
|
||||
[prof] Fock CS dft xc took 1945 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3285 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
<rt_tddft>: 0.80000 ### Checks passed ###
|
||||
[prof] Checks took 3277 ms.
|
||||
<rt_tddft>: 0.80000 ### No applied E-field ###
|
||||
<rt_tddft>: 0.80000 3.607823845298E+002 # Enuc
|
||||
<rt_tddft>: 0.80000 -1.250676384586E+003 # Ecore
|
||||
<rt_tddft>: 0.80000 5.482348936201E+002 # Ecoul
|
||||
<rt_tddft>: 0.80000 -5.305533475721E+001 # Exc(1)
|
||||
<rt_tddft>: 0.80000 0.000000000000E+000 # Exc(2)
|
||||
<rt_tddft>: 0.80000 -3.947144411935E+002 # Etot
|
||||
<rt_tddft>: 0.80000 2.614797267597E-012 # Eadded
|
||||
<rt_tddft>: 0.80000 2.256531582307E+000 -7.747012958420E-001 1.145943037527E+000 # Dipole moment [system]
|
||||
<rt_tddft>: 0.40000 ### Checks passed ###
|
||||
[prof] Checks took 3293 ms.
|
||||
<rt_tddft>: 0.40000 ### No applied E-field ###
|
||||
<rt_tddft>: 0.40000 3.607823845298E+002 # Enuc
|
||||
<rt_tddft>: 0.40000 -1.250676384601E+003 # Ecore
|
||||
<rt_tddft>: 0.40000 5.482348936386E+002 # Ecoul
|
||||
<rt_tddft>: 0.40000 -5.305533476080E+001 # Exc(1)
|
||||
<rt_tddft>: 0.40000 0.000000000000E+000 # Exc(2)
|
||||
<rt_tddft>: 0.40000 -3.947144411933E+002 # Etot
|
||||
<rt_tddft>: 0.40000 -2.046363078989E-012 # Eadded
|
||||
<rt_tddft>: 0.40000 2.256531542372E+000 -7.747013201278E-001 1.145943021164E+000 # Dipole moment [system]
|
||||
[prof] Properties took 4 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1321 ms.
|
||||
[prof] Fock CS dft xc took 1957 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3293 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 17 ms.
|
||||
[prof] Fock CS CAM exch took 1321 ms.
|
||||
[prof] Fock CS dft xc took 1953 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3289 ms.
|
||||
[prof] Fields and excitation potential took 5 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms.
|
||||
<rt_tddft>: 0.40000 6.462652635264E-011 # Magnus interpol (matrix 1 of 1)
|
||||
<rt_tddft>: 0.40000 2 # Magnus total interpolations
|
||||
[prof] Magnus propagation converged after 2 interpolations; took 6757 ms.
|
||||
[prof] Complete time step took 11 s.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1325 ms.
|
||||
[prof] Fock CS dft xc took 1945 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3285 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
<rt_tddft>: 0.60000 ### Checks passed ###
|
||||
[prof] Checks took 3293 ms.
|
||||
<rt_tddft>: 0.60000 ### No applied E-field ###
|
||||
<rt_tddft>: 0.60000 3.607823845298E+002 # Enuc
|
||||
<rt_tddft>: 0.60000 -1.250676384614E+003 # Ecore
|
||||
<rt_tddft>: 0.60000 5.482348936523E+002 # Ecoul
|
||||
<rt_tddft>: 0.60000 -5.305533476157E+001 # Exc(1)
|
||||
<rt_tddft>: 0.60000 0.000000000000E+000 # Exc(2)
|
||||
<rt_tddft>: 0.60000 -3.947144411933E+002 # Etot
|
||||
<rt_tddft>: 0.60000 -1.250555214938E-012 # Eadded
|
||||
<rt_tddft>: 0.60000 2.256531542719E+000 -7.747013208988E-001 1.145943021330E+000 # Dipole moment [system]
|
||||
[prof] Properties took 5 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 17 ms.
|
||||
[prof] Fock CS CAM exch took 1317 ms.
|
||||
[prof] Fock CS dft xc took 1945 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1325 ms.
|
||||
[prof] Fock CS dft xc took 1953 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3277 ms.
|
||||
[prof] Fock CS total build took 3293 ms.
|
||||
[prof] Fields and excitation potential took 5 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1321 ms.
|
||||
[prof] Fock CS CD fitting coul took 17 ms.
|
||||
[prof] Fock CS CAM exch took 1325 ms.
|
||||
[prof] Fock CS dft xc took 1953 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3293 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms.
|
||||
<rt_tddft>: 0.60000 7.644551658359E-012 # Magnus interpol (matrix 1 of 1)
|
||||
<rt_tddft>: 0.60000 2 # Magnus total interpolations
|
||||
[prof] Magnus propagation converged after 2 interpolations; took 6761 ms.
|
||||
[prof] Complete time step took 11 s.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 17 ms.
|
||||
[prof] Fock CS CAM exch took 1325 ms.
|
||||
[prof] Fock CS dft xc took 1941 ms.
|
||||
[prof] Fock CS d2z took 4 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3281 ms.
|
||||
[prof] Fields and excitation potential took 4 ms.
|
||||
<rt_tddft>: 0.80000 ### Checks passed ###
|
||||
[prof] Checks took 3293 ms.
|
||||
<rt_tddft>: 0.80000 ### No applied E-field ###
|
||||
<rt_tddft>: 0.80000 3.607823845298E+002 # Enuc
|
||||
<rt_tddft>: 0.80000 -1.250676384626E+003 # Ecore
|
||||
<rt_tddft>: 0.80000 5.482348936644E+002 # Ecoul
|
||||
<rt_tddft>: 0.80000 -5.305533476180E+001 # Exc(1)
|
||||
<rt_tddft>: 0.80000 0.000000000000E+000 # Exc(2)
|
||||
<rt_tddft>: 0.80000 -3.947144411933E+002 # Etot
|
||||
<rt_tddft>: 0.80000 -7.048583938740E-012 # Eadded
|
||||
<rt_tddft>: 0.80000 2.256531543446E+000 -7.747013218184E-001 1.145943021660E+000 # Dipole moment [system]
|
||||
[prof] Properties took 0 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1325 ms.
|
||||
[prof] Fock CS dft xc took 1949 ms.
|
||||
[prof] Fock CS d2z took 5 ms.
|
||||
[prof] Fock CS total build took 3289 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms.
|
||||
[prof] Fock CS z2d took 0 ms.
|
||||
[prof] Fock CS core took 0 ms.
|
||||
[prof] Fock CS CD fitting coul took 13 ms.
|
||||
[prof] Fock CS CAM exch took 1325 ms.
|
||||
[prof] Fock CS dft xc took 1953 ms.
|
||||
[prof] Fock CS d2z took 0 ms.
|
||||
[prof] Fock CS total build took 3289 ms.
|
||||
[prof] Fields and excitation potential took 0 ms.
|
||||
[prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms.
|
||||
<rt_tddft>: 0.80000 4.698819111582E-011 # Magnus interpol (matrix 1 of 1)
|
||||
<rt_tddft>: 0.80000 2.503597329451E-011 # Magnus interpol (matrix 1 of 1)
|
||||
<rt_tddft>: 0.80000 2 # Magnus total interpolations
|
||||
[prof] Magnus propagation converged after 2 interpolations; took 6737 ms.
|
||||
[prof] Magnus propagation converged after 2 interpolations; took 6761 ms.
|
||||
[prof] Complete time step took 11 s.
|
||||
<rt_tddft>: 1.00000 ### Propagation finished ###
|
||||
|
||||
Parallel integral file used 873 records with 0 large values
|
||||
|
||||
|
||||
Task times cpu: 70.1s wall: 70.4s
|
||||
Task times cpu: 70.4s wall: 70.6s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
|
|
@ -1917,10 +1913,10 @@ File balance: exchanges= 3 moved= 17 time= 0.0
|
|||
------------------------------
|
||||
|
||||
create destroy get put acc scatter gather read&inc
|
||||
calls: 1375 1375 1.77e+05 1.17e+05 1.04e+05 0 0 0
|
||||
number of processes/call 1.13e+00 1.02e+00 1.08e+00 0.00e+00 0.00e+00
|
||||
bytes total: 3.34e+08 2.02e+08 1.19e+08 0.00e+00 0.00e+00 0.00e+00
|
||||
bytes remote: 2.08e+08 9.35e+07 8.35e+07 0.00e+00 0.00e+00 0.00e+00
|
||||
calls: 1375 1375 1.59e+05 1.18e+05 9.34e+04 0 0 0
|
||||
number of processes/call 1.14e+00 1.02e+00 1.09e+00 0.00e+00 0.00e+00
|
||||
bytes total: 3.18e+08 2.02e+08 1.10e+08 0.00e+00 0.00e+00 0.00e+00
|
||||
bytes remote: 1.97e+08 9.36e+07 7.68e+07 0.00e+00 0.00e+00 0.00e+00
|
||||
Max memory consumed for GA by this process: 2714008 bytes
|
||||
|
||||
MA_summarize_allocated_blocks: starting scan ...
|
||||
|
|
@ -1968,4 +1964,4 @@ MA usage statistics:
|
|||
L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor,
|
||||
G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
|
||||
|
||||
Total times cpu: 134.2s wall: 136.2s
|
||||
Total times cpu: 134.1s wall: 136.1s
|
||||
|
|
|
|||
117
QA/tests/rt_tddft_tcne_spinkick/tcne.nw
Normal file
117
QA/tests/rt_tddft_tcne_spinkick/tcne.nw
Normal file
|
|
@ -0,0 +1,117 @@
|
|||
##
|
||||
## Real-time TDDFT QA
|
||||
## rt_tddft_tcne_spinkick
|
||||
##
|
||||
## This tests open shell propagation and spin-dependent excitation
|
||||
## rules. Here we excite the alpha spin with a positive kick, and the
|
||||
## beta spin with a negative kick.
|
||||
##
|
||||
## Suggested checks:
|
||||
## nw_rtparse.py -xdipole -salpha -pz -c myrun.out tcne.out
|
||||
## nw_rtparse.py -xdipole -sbeta -pz -c myrun.out tcne.out
|
||||
## nw_rtparse.py -xenergy -c myrun.out tcne.out
|
||||
## nw_rtparse.py -xS2 -c myrun.out tcne.out
|
||||
##
|
||||
|
||||
title "Tetracyanoethylene anion"
|
||||
|
||||
echo
|
||||
scratch_dir ./scratch
|
||||
permanent_dir ./perm
|
||||
|
||||
start tcne
|
||||
echo
|
||||
|
||||
|
||||
##
|
||||
## optimized with cc-pvdz/B3LYP
|
||||
##
|
||||
geometry "system" units angstroms noautosym nocenter noautoz
|
||||
C -1.77576486 0.66496556 0.00004199
|
||||
N -2.94676621 0.71379797 0.00004388
|
||||
C -0.36046718 0.62491168 0.00003506
|
||||
C 0.36049301 -0.62492429 -0.00004895
|
||||
C 1.77579907 -0.66504145 -0.00006082
|
||||
N 2.94680364 -0.71382258 -0.00006592
|
||||
C -0.31262746 -1.87038951 -0.00011201
|
||||
N -0.85519492 -2.90926164 -0.00016331
|
||||
C 0.31276207 1.87031662 0.00010870
|
||||
N 0.85498782 2.90938919 0.00016857
|
||||
end
|
||||
|
||||
set geometry "system"
|
||||
|
||||
|
||||
##
|
||||
## C, N: 6-31G
|
||||
##
|
||||
basis
|
||||
C S
|
||||
3047.5249000 0.0018347
|
||||
457.3695100 0.0140373
|
||||
103.9486900 0.0688426
|
||||
29.2101550 0.2321844
|
||||
9.2866630 0.4679413
|
||||
3.1639270 0.3623120
|
||||
C SP
|
||||
7.8682724 -0.1193324 0.0689991
|
||||
1.8812885 -0.1608542 0.3164240
|
||||
0.5442493 1.1434564 0.7443083
|
||||
C SP
|
||||
0.1687144 1.0000000 1.0000000
|
||||
N S
|
||||
4173.5110000 0.0018348
|
||||
627.4579000 0.0139950
|
||||
142.9021000 0.0685870
|
||||
40.2343300 0.2322410
|
||||
12.8202100 0.4690700
|
||||
4.3904370 0.3604550
|
||||
N SP
|
||||
11.6263580 -0.1149610 0.0675800
|
||||
2.7162800 -0.1691180 0.3239070
|
||||
0.7722180 1.1458520 0.7408950
|
||||
N SP
|
||||
0.2120313 1.0000000 1.0000000
|
||||
end
|
||||
|
||||
charge -1
|
||||
|
||||
dft
|
||||
mult 2
|
||||
odft
|
||||
xc b3lyp
|
||||
end
|
||||
task dft energy
|
||||
|
||||
|
||||
##
|
||||
## Excite alpha and beta spins with different kick excitations. Also
|
||||
## do full checking.
|
||||
##
|
||||
rt_tddft
|
||||
tmax 5.0
|
||||
dt 0.2
|
||||
|
||||
nrestarts 0
|
||||
nchecks *
|
||||
checklvl 3
|
||||
|
||||
field "ka"
|
||||
type delta
|
||||
polarization z
|
||||
max 0.001
|
||||
spin alpha
|
||||
end
|
||||
|
||||
field "kb"
|
||||
type delta
|
||||
polarization z
|
||||
max -0.001
|
||||
spin beta
|
||||
end
|
||||
|
||||
excite "system" with "ka"
|
||||
excite "system" with "kb"
|
||||
end
|
||||
task dft rt_tddft
|
||||
|
||||
2272
QA/tests/rt_tddft_tcne_spinkick/tcne.out
Normal file
2272
QA/tests/rt_tddft_tcne_spinkick/tcne.out
Normal file
File diff suppressed because it is too large
Load diff
|
|
@ -1,106 +0,0 @@
|
|||
|
||||
echo
|
||||
|
||||
title "Tetracyanoethylene"
|
||||
|
||||
start tcne-rt-tddft
|
||||
|
||||
memory total 2000 mb
|
||||
|
||||
##
|
||||
## neutral geom optimized with 6-31G**/B3LYP
|
||||
##
|
||||
geometry "system" units angstroms noautosym nocenter noautoz
|
||||
C -1.77225048 0.63206372 0.00003361
|
||||
N -2.93383894 0.68453983 0.00004273
|
||||
C -0.34308131 0.59426907 0.00003105
|
||||
C 0.34304541 -0.59421536 -0.00003051
|
||||
C 1.77222287 -0.63188734 -0.00003928
|
||||
N 2.93380012 -0.68481642 -0.00008349
|
||||
C -0.33905245 -1.85067194 -0.00010892
|
||||
N -0.87393440 -2.88313733 -0.00016968
|
||||
C 0.33888540 1.85079849 0.00010425
|
||||
N 0.87422877 2.88299883 0.00016742
|
||||
end
|
||||
|
||||
set geometry "system"
|
||||
|
||||
|
||||
##
|
||||
## C, N: cc-pvdz
|
||||
##
|
||||
basis spherical
|
||||
C S
|
||||
6665.0000000 0.0006920 -0.0001460
|
||||
1000.0000000 0.0053290 -0.0011540
|
||||
228.0000000 0.0270770 -0.0057250
|
||||
64.7100000 0.1017180 -0.0233120
|
||||
21.0600000 0.2747400 -0.0639550
|
||||
7.4950000 0.4485640 -0.1499810
|
||||
2.7970000 0.2850740 -0.1272620
|
||||
0.5215000 0.0152040 0.5445290
|
||||
C S
|
||||
0.1596000 1.0000000
|
||||
C P
|
||||
9.4390000 0.0381090
|
||||
2.0020000 0.2094800
|
||||
0.5456000 0.5085570
|
||||
C P
|
||||
0.1517000 1.0000000
|
||||
C D
|
||||
0.5500000 1.0000000
|
||||
N S
|
||||
9046.0000000 0.0007000 -0.0001530
|
||||
1357.0000000 0.0053890 -0.0012080
|
||||
309.3000000 0.0274060 -0.0059920
|
||||
87.7300000 0.1032070 -0.0245440
|
||||
28.5600000 0.2787230 -0.0674590
|
||||
10.2100000 0.4485400 -0.1580780
|
||||
3.8380000 0.2782380 -0.1218310
|
||||
0.7466000 0.0154400 0.5490030
|
||||
N S
|
||||
0.2248000 1.0000000
|
||||
N P
|
||||
13.5500000 0.0399190
|
||||
2.9170000 0.2171690
|
||||
0.7973000 0.5103190
|
||||
N P
|
||||
0.2185000 1.0000000
|
||||
N D
|
||||
0.8170000 1.0000000
|
||||
end
|
||||
|
||||
charge -1
|
||||
|
||||
dft
|
||||
mult 2
|
||||
odft
|
||||
xc b3lyp
|
||||
end
|
||||
task dft energy
|
||||
|
||||
rt_tddft
|
||||
tmax 2.0
|
||||
dt 0.2
|
||||
|
||||
nrestarts 0
|
||||
|
||||
field "ka"
|
||||
type delta
|
||||
polarization z
|
||||
max 0.001
|
||||
spin alpha
|
||||
end
|
||||
|
||||
field "kb"
|
||||
type delta
|
||||
polarization z
|
||||
max 0.001
|
||||
spin beta
|
||||
end
|
||||
|
||||
excite "system" with "ka"
|
||||
excite "system" with "kb"
|
||||
end
|
||||
|
||||
task dft rt_tddft
|
||||
File diff suppressed because it is too large
Load diff
Loading…
Add table
Add a link
Reference in a new issue