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trying to fix tests

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This commit is contained in:
Pierre-Francois Loos 2025-03-26 17:14:52 +01:00
parent ae2fd5c9ab
commit 7e1ea324b7
2 changed files with 14 additions and 8 deletions
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10
tests/inp/methods.RHF
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@ -1,5 +1,5 @@
# RHF UHF GHF ROHF # RHF UHF GHF ROHF HFB
T F F F T F F F F
# MP2 MP3 # MP2 MP3
T T T T
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -12,11 +12,13 @@
T T T T T T T T
# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3 # G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
T F F F F F T F F F F F
# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW # G0W0 evGW qsGW ufG0W0 ufGW
T T F F F F T T F F F
# G0T0pp evGTpp qsGTpp ufG0T0pp # G0T0pp evGTpp qsGTpp ufG0T0pp
T F F F T F F F
# G0T0eh evGTeh qsGTeh # G0T0eh evGTeh qsGTeh
F F F F F F
# Parquet
F
# Rtest Utest Gtest # Rtest Utest Gtest
T F F T F F

12
tests/inp/options.RHF
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@ -1,11 +1,11 @@
# 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
64 0.0000001 5 64 0.0000001 5
# spin: TDA singlet triplet # LR: 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
@ -16,3 +16,7 @@
F F T F F T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA # BSE: phBSE phBSE2 ppBSE dBSE dTDA
F F F F T F F F F T
# HFB: temperature sigma chem_pot_HF restart_HFB
0.05 1.00 T F
# Parquet: max_it_macro conv_one_body max_it_micro conv_two_body
1 0.00001 1 0 0.00001