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introduce default methods and options

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This commit is contained in:
Pierre-Francois Loos 2023-11-14 14:37:17 +01:00
parent ff8557b684
commit aab825a4a3
5 changed files with 55 additions and 15 deletions
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20
input/methods
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@ -1,20 +1,20 @@
# RHF UHF GHF ROHF # RHF UHF GHF ROHF
T F F F F F F F
# MP2 MP3 # MP2 MP3
T T F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
T T T T F F F F F F
# drCCD rCCD crCCD lCCD # drCCD rCCD crCCD lCCD
T T T T F F F F
# CIS CIS(D) CID CISD FCI # CIS CIS(D) CID CISD FCI
T F F F F F F F F F
# phRPA phRPAx crRPA ppRPA # phRPA phRPAx crRPA ppRPA
T T T T F F F F
# G0F2 evGF2 qsGF2 G0F3 evGF3 # G0F2 evGF2 qsGF2 G0F3 evGF3
T T F F F F F F F F
# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW # G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
T T F F F F F F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
T T F F F F F F F F F F
# Rtest Utest Gtest # Rtest Utest Gtest
T F F F F F

20
input/methods.default Normal file
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@ -0,0 +1,20 @@
# RHF UHF GHF ROHF
F F F F
# 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
F F F

10
input/options
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@ -1,15 +1,15 @@
# 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 256 0.00001 5 1 0.0 0.0 F F
# MP: reg # MP: reg
F F
# CC: maxSCF thresh DIIS # CC: maxSCF thresh DIIS
64 0.0000001 5 64 0.00001 5
# spin: TDA singlet triplet # spin: TDA singlet triplet
F T T F T T
# GF: maxSCF thresh DIIS lin eta renorm reg # GF: maxSCF thresh DIIS lin eta renorm reg
256 0.00001 5 F 0.0 0 F 256 0.00001 5 F 0.0 0 F
# GW: maxSCF thresh DIIS lin eta TDA_W reg # GW: maxSCF thresh DIIS lin eta TDA_W reg
256 0.00001 5 F 0.0 F F 256 0.00001 5 F 0.0 F F
# GT: maxSCF thresh DIIS lin eta TDA_T reg # GT: maxSCF thresh DIIS lin eta TDA_T reg
256 0.00001 5 F 0.0 F F 256 0.00001 5 F 0.0 F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS

18
input/options.default Normal file
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# HF: maxSCF thresh DIIS guess mix shift stab search
256 0.00001 5 1 0.0 0.0 F F
# MP: reg
F
# CC: maxSCF thresh DIIS
64 0.00001 5
# spin: TDA singlet triplet
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
256 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

2
test/run_test.sh
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@ -4,3 +4,5 @@ cp ./methods.test ../input/methods
cp ./options.test ../input/options cp ./options.test ../input/options
cd .. cd ..
python3 PyDuck.py -x He -b 6-31g -m 1 python3 PyDuck.py -x He -b 6-31g -m 1
cp input/methods.default input/methods
cp input/options.default input/options