From 7e1ea324b714803f74d291ab4a80684860e42230 Mon Sep 17 00:00:00 2001 From: pfloos Date: Wed, 26 Mar 2025 17:14:52 +0100 Subject: [PATCH] trying to fix tests --- tests/inp/methods.RHF | 10 ++++++---- tests/inp/options.RHF | 12 ++++++++---- 2 files changed, 14 insertions(+), 8 deletions(-) diff --git a/tests/inp/methods.RHF b/tests/inp/methods.RHF index 2ddb2bb..f449c96 100644 --- a/tests/inp/methods.RHF +++ b/tests/inp/methods.RHF @@ -1,5 +1,5 @@ -# RHF UHF GHF ROHF - T F F F +# RHF UHF GHF ROHF HFB + T F F F F # MP2 MP3 T T # CCD pCCD DCD CCSD CCSD(T) @@ -12,11 +12,13 @@ T T T T # G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3 T F F F F F -# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW - T T F F F F +# G0W0 evGW qsGW ufG0W0 ufGW + T T F F F # G0T0pp evGTpp qsGTpp ufG0T0pp T F F F # G0T0eh evGTeh qsGTeh F F F +# Parquet + F # Rtest Utest Gtest T F F diff --git a/tests/inp/options.RHF b/tests/inp/options.RHF index 92084cd..85ba948 100644 --- a/tests/inp/options.RHF +++ b/tests/inp/options.RHF @@ -1,11 +1,11 @@ -# HF: maxSCF thresh DIIS guess mix shift stab search - 10000 0.0000001 5 1 0.0 0.0 F F +# 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 singlet triplet - F T T +# 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 @@ -16,3 +16,7 @@ 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 +# Parquet: max_it_macro conv_one_body max_it_micro conv_two_body + 1 0.00001 1 0 0.00001