From aab825a4a35d5b261c889dfd6e6f2b2245bbb6ab Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 14 Nov 2023 14:37:17 +0100 Subject: [PATCH] introduce default methods and options --- input/methods | 20 ++++++++++---------- input/methods.default | 20 ++++++++++++++++++++ input/options | 10 +++++----- input/options.default | 18 ++++++++++++++++++ test/run_test.sh | 2 ++ 5 files changed, 55 insertions(+), 15 deletions(-) create mode 100644 input/methods.default create mode 100644 input/options.default diff --git a/input/methods b/input/methods index 956bcdf..4f2a83b 100644 --- a/input/methods +++ b/input/methods @@ -1,20 +1,20 @@ # RHF UHF GHF ROHF - T F F F + F F F F # MP2 MP3 - T T + F F # CCD pCCD DCD CCSD CCSD(T) - T T T T F + F F F F F # drCCD rCCD crCCD lCCD - T T T T + F F F F # CIS CIS(D) CID CISD FCI - T F F F F + F F F F F # phRPA phRPAx crRPA ppRPA - T T T T + F F F F # G0F2 evGF2 qsGF2 G0F3 evGF3 - T T F F F + F F F F F # 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 - T T F F F F + F F F F F F # Rtest Utest Gtest - T F F + F F F diff --git a/input/methods.default b/input/methods.default new file mode 100644 index 0000000..4f2a83b --- /dev/null +++ b/input/methods.default @@ -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 diff --git a/input/options b/input/options index 92084cd..8a86013 100644 --- a/input/options +++ b/input/options @@ -1,15 +1,15 @@ -# 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 + 256 0.00001 5 1 0.0 0.0 F F # MP: reg F -# CC: maxSCF thresh DIIS - 64 0.0000001 5 +# 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 + 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 diff --git a/input/options.default b/input/options.default new file mode 100644 index 0000000..8a86013 --- /dev/null +++ b/input/options.default @@ -0,0 +1,18 @@ +# 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 diff --git a/test/run_test.sh b/test/run_test.sh index 81ac814..a93d550 100755 --- a/test/run_test.sh +++ b/test/run_test.sh @@ -4,3 +4,5 @@ cp ./methods.test ../input/methods cp ./options.test ../input/options cd .. python3 PyDuck.py -x He -b 6-31g -m 1 +cp input/methods.default input/methods +cp input/options.default input/options