mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-29 06:35:39 -04:00
rt updates
This commit is contained in:
edoapra
parent
6124b89fd4
commit
0352f17935
5 changed files with 6643 additions and 0 deletions
|
|
@ -545,6 +545,12 @@ let "myexit+=$?"
|
|||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np rt_tddft_mocap
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np rt_tddft_cytosine_cam_cdfit
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np rt_tddft_tcne_spinkick
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np rt_tddft_water_abs_spec
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_ne_n12
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_mfm_ch3
|
||||
|
|
|
|||
|
|
@ -0,0 +1,252 @@
|
|||
##
|
||||
## Real-time TDDFT QA
|
||||
## rt_tddft_cytosine_cam_cdfit
|
||||
##
|
||||
## This will test range-separated XC and charge density fitting by
|
||||
## propagating from a converged ground state in the absence of an
|
||||
## external field. Since we are at a variational minimum, the dipole
|
||||
## moment and energy should be time-independent and consistent with
|
||||
## the DFT SCF values.
|
||||
##
|
||||
## Suggested checks:
|
||||
## nw_rtparse -xdipole -px -c myrun.out cytosine.out
|
||||
## nw_rtparse -xdipole -py -c myrun.out cytosine.out
|
||||
## nw_rtparse -xdipole -pz -c myrun.out cytosine.out
|
||||
## nw_rtparse -xenergy -c myrun.out cytosine.out
|
||||
##
|
||||
|
||||
title "Cytosine CD fitting + CAM-B3LYP"
|
||||
|
||||
memory 1800 mb
|
||||
|
||||
start cytosine
|
||||
echo
|
||||
|
||||
geometry "system" units angstroms noautosym nocenter noautoz
|
||||
C -0.21392 1.48233 -2.56453
|
||||
C 1.70616 2.50220 -1.71935
|
||||
C 2.22400 1.26962 -1.26854
|
||||
C 1.47919 0.17758 -1.49356
|
||||
H -0.16957 -0.54127 -2.42952
|
||||
H 2.00878 4.39665 -1.75063
|
||||
H 3.23491 3.58949 -1.32727
|
||||
H 3.09143 1.21549 -0.77806
|
||||
H 1.72181 -0.74069 -1.17471
|
||||
N 0.28958 0.27064 -2.13203
|
||||
N 0.52437 2.60665 -2.33531
|
||||
N 2.40270 3.63507 -1.53819
|
||||
O -1.30179 1.51461 -3.16181
|
||||
end
|
||||
|
||||
set geometry "system"
|
||||
|
||||
|
||||
##
|
||||
## H, C, N, O: cc-pvdz
|
||||
##
|
||||
basis spherical
|
||||
H S
|
||||
13.0100000 0.0196850
|
||||
1.9620000 0.1379770
|
||||
0.4446000 0.4781480
|
||||
H S
|
||||
0.1220000 1.0000000
|
||||
H P
|
||||
0.7270000 1.0000000
|
||||
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
|
||||
O S
|
||||
11720.0000000 0.0007100 -0.0001600
|
||||
1759.0000000 0.0054700 -0.0012630
|
||||
400.8000000 0.0278370 -0.0062670
|
||||
113.7000000 0.1048000 -0.0257160
|
||||
37.0300000 0.2830620 -0.0709240
|
||||
13.2700000 0.4487190 -0.1654110
|
||||
5.0250000 0.2709520 -0.1169550
|
||||
1.0130000 0.0154580 0.5573680
|
||||
O S
|
||||
0.3023000 1.0000000
|
||||
O P
|
||||
17.7000000 0.0430180
|
||||
3.8540000 0.2289130
|
||||
1.0460000 0.5087280
|
||||
O P
|
||||
0.2753000 1.0000000
|
||||
O D
|
||||
1.1850000 1.0000000
|
||||
end
|
||||
|
||||
|
||||
# ##
|
||||
# ## H, C, N, O: ahlrichs coulomb fitting
|
||||
# ##
|
||||
basis "cd basis"
|
||||
H S
|
||||
9.30813000E+00 0.03446618
|
||||
2.30671800E+00 0.12253380
|
||||
H S
|
||||
7.52012000E-01 1.0000000
|
||||
H S
|
||||
2.73978000E-01 1.0000000
|
||||
H P
|
||||
2.03270400E+00 1.0000000
|
||||
H P
|
||||
7.90252000E-01 1.0000000
|
||||
H D
|
||||
2.01954800E+00 1.0000000
|
||||
C S
|
||||
5.91553927E+02 0.31582020
|
||||
1.72117940E+02 0.87503863
|
||||
5.47992590E+01 2.30760524
|
||||
C S
|
||||
1.89590940E+01 1.0000000
|
||||
C S
|
||||
7.05993000E+00 1.0000000
|
||||
C S
|
||||
2.79484900E+00 1.0000000
|
||||
C S
|
||||
1.15863400E+00 1.0000000
|
||||
C S
|
||||
4.94324000E-01 1.0000000
|
||||
C S
|
||||
2.12969000E-01 1.0000000
|
||||
C P
|
||||
3.27847358E-01 1.0000000
|
||||
C P
|
||||
7.86833659E-01 1.0000000
|
||||
C P
|
||||
1.97101832E+00 1.0000000
|
||||
C D
|
||||
4.01330100E+00 1.0000000
|
||||
C D
|
||||
1.24750500E+00 1.0000000
|
||||
C D
|
||||
4.08148000E-01 1.0000000
|
||||
C F
|
||||
9.00000000E-01 1.0000000
|
||||
N S
|
||||
7.91076935E+02 0.41567506
|
||||
2.29450184E+02 1.14750694
|
||||
7.28869600E+01 3.01935767
|
||||
N S
|
||||
2.51815960E+01 1.0000000
|
||||
N S
|
||||
9.37169700E+00 1.0000000
|
||||
N S
|
||||
3.71065500E+00 1.0000000
|
||||
N S
|
||||
1.53946300E+00 1.0000000
|
||||
N S
|
||||
6.57553000E-01 1.0000000
|
||||
N S
|
||||
2.83654000E-01 1.0000000
|
||||
N P
|
||||
4.70739194E-01 1.0000000
|
||||
N P
|
||||
1.12977407E+00 1.0000000
|
||||
N P
|
||||
2.83008403E+00 1.0000000
|
||||
N D
|
||||
5.83298650E+00 1.0000000
|
||||
N D
|
||||
1.73268650E+00 1.0000000
|
||||
N D
|
||||
5.45242500E-01 1.0000000
|
||||
N F
|
||||
1.82648000E+00 1.0000000
|
||||
O S
|
||||
9.57843253E+02 0.56249624
|
||||
2.81967425E+02 1.49108985
|
||||
9.01998320E+01 3.86547733
|
||||
O S
|
||||
3.11382990E+01 1.0000000
|
||||
O S
|
||||
1.14937320E+01 1.0000000
|
||||
O S
|
||||
4.48404900E+00 1.0000000
|
||||
O S
|
||||
1.82350400E+00 1.0000000
|
||||
O S
|
||||
7.60903000E-01 1.0000000
|
||||
O S
|
||||
3.20292000E-01 1.0000000
|
||||
O P
|
||||
6.14708863E-01 1.0000000
|
||||
O P
|
||||
1.47530127E+00 1.0000000
|
||||
O P
|
||||
3.69562968E+00 1.0000000
|
||||
O D
|
||||
7.65267200E+00 1.0000000
|
||||
O D
|
||||
2.21786800E+00 1.0000000
|
||||
O D
|
||||
6.82337000E-01 1.0000000
|
||||
O F
|
||||
2.19178082E+00 1.0000000
|
||||
end
|
||||
|
||||
|
||||
##
|
||||
## CAM-B3LYP with tight convergence
|
||||
##
|
||||
## (no need for "direct" since coulomb part done with charge density fitting)
|
||||
##
|
||||
dft
|
||||
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
|
||||
cam 0.33 cam_alpha 0.19 cam_beta 0.46
|
||||
convergence density 1d-9
|
||||
tolerances tight acccoul 10
|
||||
end
|
||||
task dft energy
|
||||
|
||||
|
||||
##
|
||||
## No excitation, just propagate a few steps with full checking and profiling
|
||||
##
|
||||
rt_tddft
|
||||
tmax 1.0
|
||||
dt 0.2
|
||||
|
||||
nchecks *
|
||||
checklvl 3
|
||||
nrestarts 0
|
||||
prof
|
||||
end
|
||||
task dft rt_tddft
|
||||
2949
QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.out
Normal file
2949
QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.out
Normal file
File diff suppressed because it is too large
Load diff
115
QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw
Normal file
115
QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw
Normal file
|
|
@ -0,0 +1,115 @@
|
|||
##
|
||||
## 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 -xdipole -salpha -pz -c myrun.out tcne.out
|
||||
## nw_rtparse -xdipole -sbeta -pz -c myrun.out tcne.out
|
||||
## nw_rtparse -xenergy -c myrun.out tcne.out
|
||||
## nw_rtparse -xS2 -c myrun.out tcne.out
|
||||
##
|
||||
|
||||
title "Tetracyanoethylene anion"
|
||||
|
||||
echo
|
||||
|
||||
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
|
||||
|
||||
3321
QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.out
Normal file
3321
QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.out
Normal file
File diff suppressed because it is too large
Load diff
Loading…
Add table
Add a link
Reference in a new issue