PTEROSOR/QuAcK
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rm possible diverging files

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This commit is contained in:
lburth 2025-04-22 11:25:54 +02:00
parent 57f3988319
commit b806fd5b56
2 changed files with 0 additions and 29 deletions
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20
submission_scripts/options.test
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# HF: maxSCF thresh DIIS guess mix shift stab search
1000 0.00000001 5 1 0.0 0.0 F F
# 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 0.00000001 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

9
submission_scripts/run_test.sh
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#! /bin/bash
cp ./methods.test ../input/methods
cp ./options.test ../input/options
basis=$2
molecule=$1
cp ../cap_integrals/$basis ../int/CAP.dat
cd ..
python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis