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script test

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This commit is contained in:
Pierre-Francois Loos 2023-11-11 21:35:55 +01:00
parent 38998f07fb
commit 69b76e4a77
6 changed files with 52 additions and 3 deletions
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4
input/methods
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@ -1,5 +1,5 @@
# RHF UHF GHF ROHF # RHF UHF GHF ROHF
T F F T T T T T
# MP2 MP3 # MP2 MP3
F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -17,4 +17,4 @@
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F F F F F F F
# Rtest Utest Gtest # Rtest Utest Gtest
T F F T T T

2
input/options
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# HF: maxSCF thresh DIIS guess mix shift stab search # HF: maxSCF thresh DIIS guess mix shift stab search
10000 0.0000001 5 1 0.0 0.0 F F 10000 0.0000001 5 1 0.0 0.0 F F
# MP: reg # MP: reg
F F
# CC: maxSCF thresh DIIS # CC: maxSCF thresh DIIS

20
test/methods.test Normal file
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# RHF UHF GHF ROHF
T T T T
# MP2 MP3
F F
# CCD pCCD DCD CCSD CCSD(T)
F F F F F
# drCCD rCCD crCCD lCCD
F F F F
# CIS CIS(D) CID CISD FCI
F F F F F
# phRPA phRPAx crRPA ppRPA
F F F F
# G0F2 evGF2 qsGF2 G0F3 evGF3
F F F F F
# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
F F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F
# Rtest Utest Gtest
T T T

5
test/mol.test Normal file
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3
O 0.00000000 0.00000000 -0.06990256
H 0.00000000 0.75753241 0.51843495
H 0.00000000 -0.75753241 0.51843495

18
test/options.test Normal file
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# HF: maxSCF thresh DIIS guess mix shift stab search
10000 0.0000001 5 1 0.0 0.0 F F
# MP: reg
F
# CC: maxSCF thresh DIIS
64 0.0000001 5
# spin: TDA spin_conserved spin_flip
F T T
# GF: maxSCF thresh DIIS lin eta renorm reg
256 0.00001 5 F 0.0 0 F
# GW: maxSCF thresh DIIS lin eta TDA_W reg
10 0.00001 5 F 0.0 F F
# GT: maxSCF thresh DIIS lin eta TDA_T reg
256 0.00001 5 F 0.0 F F
# ACFDT: AC Kx XBS
F F T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA
F F F F T

6
test/run_test.sh Executable file
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#! /bin/bash
cp ./methods.test ../input/methods
cp ./options.test ../input/options
cd ..
python3 PyDuck.py -x water -b 6-31g -m 1