PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2025-05-06 15:14:55 +02:00
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Adjusted default methods and options

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This commit is contained in:
Loris Burth 2025-03-20 09:53:27 +01:00
parent 51aa27222a
commit c551853feb
4 changed files with 55 additions and 5 deletions
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24
input/methods Normal file
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# RHF UHF GHF ROHF HFB cRHF
T F 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 ufGF2 G0F3 evGF3
F F F F F F
# G0W0 evGW qsGW ufG0W0 ufGW
F F F F F
# G0T0pp evGTpp qsGTpp ufG0T0pp
F F F F
# G0T0eh evGTeh qsGTeh
F F F
# cG0W0
T
# Rtest Utest Gtest
F F F

10
input/methods.default
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@ -1,5 +1,5 @@
# RHF UHF GHF ROHF HFB
F F F F F
# RHF UHF GHF ROHF HFB cRHF
F F F F F F
# MP2 MP3
F F
# CCD pCCD DCD CCSD CCSD(T)
@ -12,11 +12,13 @@
F F F F
# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
F F F F F F
# G0W0 evGW qsGW ufG0W0 ufGW
F F F F F
# G0W0 evGW qsGW ufG0W0 ufGW
T F F F F
# G0T0pp evGTpp qsGTpp ufG0T0pp
F F F F
# G0T0eh evGTeh qsGTeh
F F F
# cG0W0
F
# Rtest Utest Gtest
F F F

22
input/options Normal file
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# HF: maxSCF thresh DIIS guess mix shift stab search
1000 0.00001 5 1 0.0 0.0 F F
# CAP: eta
0.0015
# MP: reg
F
# CC: maxSCF thresh DIIS
64 0.00001 5
# LR: 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
# HFB: temperature sigma chem_pot_HF restart_HFB
0.05 1.00 T F

4
input/options.default
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@ -1,5 +1,7 @@
# HF: maxSCF thresh DIIS guess mix shift stab search
256 0.00001 5 1 0.0 0.0 F F
1000 0.00001 5 1 0.0 0.0 F F
# CAP: eta
0.0015
# MP: reg
F
# CC: maxSCF thresh DIIS