From 4291bd1afeff3a10af4045fa5be5cc6e33b41ecb Mon Sep 17 00:00:00 2001 From: Ken Lopata Date: Sun, 22 May 2016 00:14:23 +0000 Subject: [PATCH] added RT-TDDFT restart QA example --- QA/tests/rt_tddft_restart/na1.nw | 73 +++++++++ QA/tests/rt_tddft_restart/na1.nwo.gz | Bin 0 -> 28126 bytes QA/tests/rt_tddft_restart/na2.nw | 75 +++++++++ QA/tests/rt_tddft_restart/na2.nwo.gz | Bin 0 -> 47255 bytes QA/tests/rt_tddft_restart/z1.dat | 126 +++++++++++++++ QA/tests/rt_tddft_restart/z2.dat | 228 +++++++++++++++++++++++++++ 6 files changed, 502 insertions(+) create mode 100644 QA/tests/rt_tddft_restart/na1.nw create mode 100644 QA/tests/rt_tddft_restart/na1.nwo.gz create mode 100644 QA/tests/rt_tddft_restart/na2.nw create mode 100644 QA/tests/rt_tddft_restart/na2.nwo.gz create mode 100644 QA/tests/rt_tddft_restart/z1.dat create mode 100644 QA/tests/rt_tddft_restart/z2.dat diff --git a/QA/tests/rt_tddft_restart/na1.nw b/QA/tests/rt_tddft_restart/na1.nw new file mode 100644 index 0000000000..98374cd834 --- /dev/null +++ b/QA/tests/rt_tddft_restart/na1.nw @@ -0,0 +1,73 @@ +## +## 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 diff --git a/QA/tests/rt_tddft_restart/na1.nwo.gz b/QA/tests/rt_tddft_restart/na1.nwo.gz new file mode 100644 index 0000000000000000000000000000000000000000..228151306843c8f6d0a8e6299eef65ab8cf611fc GIT binary patch literal 28126 zcmZUaWmFq#x2^HwF2&uYxVyW%ySr=A;!-SlarY41-QA&Bao4s;ft&9AopbKF_fG;0 z7+HC<-Zkel*MKw*9{%}BR0jgu*^G_F*~bOq!rt_w zo&}GZJU;iU)L6~%JDJBn0o%^R)$@L;dTrF*!1HQl% zR)w@Qvn@)G%ILf#ZI;31+;0%8t-l#R501auilvu2#aj89~y0vKZ!`Z3?AoVMD z6Y?YT@g5IV7%q#sdf%B;Q`U#w9x}6RW)eBR)V|HCqo^FI0Vy~kKcB|ql3a|E&{bX` 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frequency 0.086 + polarization z + end + + excite "system" with "driver" +end +task dft rt_tddft diff --git a/QA/tests/rt_tddft_restart/na2.nwo.gz b/QA/tests/rt_tddft_restart/na2.nwo.gz new file mode 100644 index 0000000000000000000000000000000000000000..e69f821583698d59c57cc0684f78898eab6756d5 GIT binary patch literal 47255 zcmZU4WmJ@n7A_^-AT22%-6cavN%zo5cXu~P3Q|LZba!`ybO}i3&?pQc%^f`7ckWsD z{$bv=;Kydqv-cBwh9Vjnnfgvt69(Sih?CXc!vW?*_t;^TKjC>j;MGf@meqnm}qlB^Ai;yU`(00Wo8~vjqt4 zzCw`^82hkpP3|vFXSqd9M?3zBH`)v4P!8Apb~|3Z9>G+X*ef;rt={gmnk&7JVma{# za?daQcmi5&ozlNecppi^L7;?DVVWxvY?O~yCY@LtmLw6- z3g4Xaim`gc<&y=+$ZR!A$4&ZMxza+i^$`I_hVP%FSQ4yM*h~Y6gBM*NPRYp&Ca>!N zF(YcYKrfYF@$9jQE$8VSvausxid7E3r1j~X3m6R)>vtJOzGrJ}kdLHThKi?tt4Ls% zS{GV-ogfL3S4Q7t(2!_jLq+nZ8ou}B<5@=!E1to8A3(KHSJ!V&iR$M5q$rg>7IBk_;lruRN6 zMhK+==nNlG3pSWEYx-`eWw~*sFd6O()k= zZ?y;5DJ%_5c1L!FLnn$_>MpyGbLX<0?-V%(v0h(-k0>0Uqu4!f2;zORD?tfGsAJU# z$jEJHJJy`Aoxs}d2&PmDfn7Q$6@nWoKhbi`0Jazsl;p=T>M+V;k3RAA!1~hK$XT4( 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options +# --------------- +# compare = False +# target = dipole +# tolerance = 1e-05 +# delim = +# polarization = z +# header = True +# zero = False +# tag = +# 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 diff --git a/QA/tests/rt_tddft_restart/z2.dat b/QA/tests/rt_tddft_restart/z2.dat new file mode 100644 index 0000000000..a05ba77c94 --- /dev/null +++ b/QA/tests/rt_tddft_restart/z2.dat @@ -0,0 +1,228 @@ +# ====================================== +# NWChem Real-time TDDFT output parser +# ====================================== +# +# Runtime options +# --------------- +# compare = False +# target = dipole +# tolerance = 1e-05 +# delim = +# polarization = z +# header = True +# zero = False +# tag = +# 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 + 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