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added RT-TDDFT restart QA example

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Ken Lopata 2016-05-22 00:14:23 +00:00
parent 20e72ade7a
commit 4291bd1afe
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73
QA/tests/rt_tddft_restart/na1.nw Normal file
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##
## Real-time TDDFT restart example.
##
## File 1 of 2.
##
## Na atom under dummy continuous wave excitation.
##
## Example consists of two input decks:
##
## 1: Runs simulation to completion for a short tmax
## and saves restart files along the way.
##
## 2: Runs another simulation with longer tmax starting
## from previously saved restart file.
##
## How to generate dipole moment:
## (a) na1.nw => na1.nwo => z1.dat
## (b) na2.nw => na2.nwo => z2.dat
## (c) cat z1.dat z2.dat > zboth.dat
##
## Practically you would likely keep the old .nwo file
## and re-run the same input deck but with "load vectors" added.
##
## Note: Do NOT use the top-level "restart" option, instead
## "start" a new run every time and let the RT-TDDFT read in
## the self-contained run.rt_restart file
##
title "RT-TDDFT restarts"
echo
scratch_dir ./scratch
permanent_dir ./perm
start run
echo
charge 0
geometry "system" units angstroms noautosym nocenter noautoz
Na 0.0 0.0 0.0
end
set geometry "system"
basis
Na library 6-31G
end
dft
odft
mult 2
xc b3lyp
end
task dft energy
rt_tddft
dt 0.2
tmax 20.0
nrestarts 10
print dipole field energy charge
field "driver"
type cw
max 0.0001
frequency 0.086
polarization z
end
excite "system" with "driver"
end
task dft rt_tddft

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##
## Real-time TDDFT restart example.
##
## File 2 of 2.
##
## Na atom under dummy continuous wave excitation.
##
## Example consists of two input decks:
##
## 1: Runs simulation to completion for a short tmax
## and saves restart files along the way.
##
## 2: Runs another simulation with longer tmax starting
## from previously saved restart file.
##
## How to generate dipole moment:
## (a) na1.nw => na1.nwo => z1.dat
## (b) na2.nw => na2.nwo => z2.dat
## (c) cat z1.dat z2.dat > zboth.dat
##
## Practically you would likely keep the old .nwo file
## and re-run the same input deck but with "load vectors" added.
##
## Note: Do NOT use the top-level "restart" option, instead
## "start" a new run every time and let the RT-TDDFT read in
## the self-contained run.rt_restart file
##
title "RT-TDDFT restarts"
echo
scratch_dir ./scratch
permanent_dir ./perm
start run
echo
charge 0
geometry "system" units angstroms noautosym nocenter noautoz
Na 0.0 0.0 0.0
end
set geometry "system"
basis
Na library 6-31G
end
dft
odft
mult 2
xc b3lyp
end
task dft energy
rt_tddft
dt 0.2
tmax 60.0
load restart
nrestarts 10
print dipole field energy charge
field "driver"
type cw
max 0.0001
frequency 0.086
polarization z
end
excite "system" with "driver"
end
task dft rt_tddft

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# ======================================
# NWChem Real-time TDDFT output parser
# ======================================
#
# Runtime options
# ---------------
# compare = False
# target = dipole
# tolerance = 1e-05
# delim =
# polarization = z
# header = True
# zero = False
# tag = <rt_tddft>
# geom = system
# spin = total
#
# File 1
# ------
# Filename: "na1.nwo"
# Number of data points: 99
# Time range: [0.0: 19.6]
#
#-----------------------------------------
# Time [au] dipole [au]
#-----------------------------------------
#
0.0000000000e+00 3.4962030177e-16
2.0000000000e-01 1.9662207310e-08
4.0000000000e-01 1.1774927641e-07
6.0000000000e-01 3.7185657923e-07
8.0000000000e-01 8.5809644936e-07
1.0000000000e+00 1.6506436874e-06
1.2000000000e+00 2.8214469837e-06
1.4000000000e+00 4.4401435391e-06
1.6000000000e+00 6.5742435734e-06
1.8000000000e+00 9.2895189251e-06
2.0000000000e+00 1.2650417247e-05
2.2000000000e+00 1.6720395179e-05
2.4000000000e+00 2.1562191829e-05
2.6000000000e+00 2.7238050485e-05
2.8000000000e+00 3.3809803444e-05
3.0000000000e+00 4.1338779719e-05
3.2000000000e+00 4.9885646807e-05
3.4000000000e+00 5.9510336642e-05
3.6000000000e+00 7.0272082321e-05
3.8000000000e+00 8.2229514767e-05
4.0000000000e+00 9.5440841742e-05
4.2000000000e+00 1.0996418336e-04
4.4000000000e+00 1.2585802719e-04
4.6000000000e+00 1.4318163601e-04
4.8000000000e+00 1.6199528596e-04
5.0000000000e+00 1.8236034071e-04
5.2000000000e+00 2.0433917809e-04
5.4000000000e+00 2.2799489515e-04
5.6000000000e+00 2.5339074072e-04
5.8000000000e+00 2.8058937937e-04
6.0000000000e+00 3.0965216402e-04
6.2000000000e+00 3.4063849811e-04
6.4000000000e+00 3.7360528205e-04
6.6000000000e+00 4.0860649833e-04
6.8000000000e+00 4.4569305367e-04
7.0000000000e+00 4.8491290263e-04
7.2000000000e+00 5.2631132615e-04
7.4000000000e+00 5.6993124096e-04
7.6000000000e+00 6.1581352480e-04
7.8000000000e+00 6.6399735666e-04
8.0000000000e+00 7.1452047486e-04
8.2000000000e+00 7.6741924740e-04
8.4000000000e+00 8.2272858750e-04
8.6000000000e+00 8.8048184236e-04
8.8000000000e+00 9.4071071518e-04
9.0000000000e+00 1.0034451945e-03
9.2000000000e+00 1.0687135172e-03
9.4000000000e+00 1.1365422718e-03
9.6000000000e+00 1.2069566880e-03
9.8000000000e+00 1.2799810110e-03
1.0000000000e+01 1.3556388404e-03
1.0200000000e+01 1.4339534106e-03
1.0400000000e+01 1.5149478183e-03
1.0600000000e+01 1.5986451163e-03
1.0800000000e+01 1.6850681641e-03
1.1000000000e+01 1.7742392483e-03
1.1200000000e+01 1.8661795957e-03
1.1400000000e+01 1.9609088633e-03
1.1600000000e+01 2.0584446068e-03
1.1800000000e+01 2.1588017695e-03
1.2000000000e+01 2.2619923211e-03
1.2200000000e+01 2.3680251370e-03
1.2400000000e+01 2.4769060690e-03
1.2600000000e+01 2.5886381118e-03
1.2800000000e+01 2.7032216430e-03
1.3000000000e+01 2.8206547464e-03
1.3200000000e+01 2.9409335378e-03
1.3400000000e+01 3.0640523645e-03
1.3600000000e+01 3.1900038426e-03
1.3800000000e+01 3.3187788063e-03
1.4000000000e+01 3.4503662248e-03
1.4200000000e+01 3.5847530658e-03
1.4400000000e+01 3.7219241176e-03
1.4600000000e+01 3.8618618752e-03
1.4800000000e+01 4.0045465803e-03
1.5000000000e+01 4.1499563909e-03
1.5200000000e+01 4.2980675955e-03
1.5400000000e+01 4.4488548548e-03
1.5600000000e+01 4.6022914884e-03
1.5800000000e+01 4.7583497458e-03
1.6000000000e+01 4.9170009441e-03
1.6200000000e+01 5.0782154275e-03
1.6400000000e+01 5.2419624084e-03
1.6600000000e+01 5.4082097481e-03
1.6800000000e+01 5.5769236646e-03
1.7000000000e+01 5.7480683822e-03
1.7200000000e+01 5.9216058240e-03
1.7400000000e+01 6.0974954529e-03
1.7600000000e+01 6.2756942636e-03
1.7800000000e+01 6.4561568642e-03
1.8000000000e+01 6.6388356380e-03
1.8200000000e+01 6.8236810052e-03
1.8400000000e+01 7.0106417368e-03
1.8600000000e+01 7.1996652019e-03
1.8800000000e+01 7.3906974855e-03
1.9000000000e+01 7.5836834087e-03
1.9200000000e+01 7.7785664862e-03
1.9400000000e+01 7.9752887957e-03
1.9600000000e+01 8.1737907549e-03

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QA/tests/rt_tddft_restart/z2.dat Normal file
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# ======================================
# NWChem Real-time TDDFT output parser
# ======================================
#
# Runtime options
# ---------------
# compare = False
# target = dipole
# tolerance = 1e-05
# delim =
# polarization = z
# header = True
# zero = False
# tag = <rt_tddft>
# geom = system
# spin = total
#
# File 1
# ------
# Filename: "na2.nwo"
# Number of data points: 201
# Time range: [19.6: 59.6]
#
#-----------------------------------------
# Time [au] dipole [au]
#-----------------------------------------
#
1.9600000000e+01 8.1737907551e-03
1.9800000000e+01 8.3740108865e-03
2.0000000000e+01 8.5758856783e-03
2.0200000000e+01 8.7793495377e-03
2.0400000000e+01 8.9843348023e-03
2.0600000000e+01 9.1907718166e-03
2.0800000000e+01 9.3985890930e-03
2.1000000000e+01 9.6077135336e-03
2.1200000000e+01 9.8180706142e-03
2.1400000000e+01 1.0029584473e-02
2.1600000000e+01 1.0242177929e-02
2.1800000000e+01 1.0455772473e-02
2.2000000000e+01 1.0670288192e-02
2.2200000000e+01 1.0885643632e-02
2.2400000000e+01 1.1101755666e-02
2.2600000000e+01 1.1318539453e-02
2.2800000000e+01 1.1535908518e-02
2.3000000000e+01 1.1753774888e-02
2.3200000000e+01 1.1972049306e-02
2.3400000000e+01 1.2190641522e-02
2.3600000000e+01 1.2409460651e-02
2.3800000000e+01 1.2628415478e-02
2.4000000000e+01 1.2847414655e-02
2.4200000000e+01 1.3066366790e-02
2.4400000000e+01 1.3285180462e-02
2.4600000000e+01 1.3503764114e-02
2.4800000000e+01 1.3722025830e-02
2.5000000000e+01 1.3939873043e-02
2.5200000000e+01 1.4157212285e-02
2.5400000000e+01 1.4373949000e-02
2.5600000000e+01 1.4589987399e-02
2.5800000000e+01 1.4805230362e-02
2.6000000000e+01 1.5019579446e-02
2.6200000000e+01 1.5232934985e-02
2.6400000000e+01 1.5445196182e-02
2.6600000000e+01 1.5656261166e-02
2.6800000000e+01 1.5866027004e-02
2.7000000000e+01 1.6074389723e-02
2.7200000000e+01 1.6281244292e-02
2.7400000000e+01 1.6486484544e-02
2.7600000000e+01 1.6690003116e-02
2.7800000000e+01 1.6891691486e-02
2.8000000000e+01 1.7091440120e-02
2.8200000000e+01 1.7289138706e-02
2.8400000000e+01 1.7484676463e-02
2.8600000000e+01 1.7677942549e-02
2.8800000000e+01 1.7868826568e-02
2.9000000000e+01 1.8057219026e-02
2.9200000000e+01 1.8243011692e-02
2.9400000000e+01 1.8426097831e-02
2.9600000000e+01 1.8606372350e-02
2.9800000000e+01 1.8783731784e-02
3.0000000000e+01 1.8958074102e-02
3.0200000000e+01 1.9129298404e-02
3.0400000000e+01 1.9297304602e-02
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3.1000000000e+01 1.9781020019e-02
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3.2000000000e+01 2.0513572216e-02
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