Created
June 1, 2021 08:52
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Test script example.
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#!/usr/bin/env python | |
# srdft_lda_molhes | |
# ---------------- | |
# Molecule: Ethane | |
# Wave Function: srDFT (LDA) / STO-3G | |
# Test Purpose: Test analytical molecular hessian and dipole gradient | |
import os | |
import sys | |
sys.path.append(os.path.join(os.path.dirname(__file__), '..')) | |
from runtest import version_info, get_filter, cli, run | |
from runtest_config import configure | |
assert version_info.major == 2 | |
f = [ | |
# energy | |
get_filter(from_re='Final .* energy', | |
num_lines=1, | |
rel_tolerance=1.0e-8), | |
# molecular gradient | |
get_filter(from_string='Molecular gradient (au)', | |
num_lines=5, | |
abs_tolerance=1.0e-6), | |
# molecular hessian | |
get_filter(from_string='Molecular Hessian (au)', | |
num_lines=94, | |
abs_tolerance=1.0e-5), | |
] | |
options = cli() | |
ierr = 0 | |
for inp in ['lda_molhes_nosym.dal', | |
'lda_molhes_nosym_nodifc.dal', | |
'hf_molhes_nosym.dal', | |
'hf_molhes_nosym_nodifc.dal', | |
'srlda_molhes_nosym.dal', | |
'srlda_molhes_nosym_nodifc.dal', | |
'srhf_molhes_nosym.dal', | |
'srhf_molhes_nosym_nodifc.dal', | |
'srlda04_molhes_nosym.dal', | |
'srlda04_molhes_nosym_nodifc.dal', | |
'srlda04_molhes_nosym.dal', | |
'srlda04_molhes_nosym_nodifc.dal']: | |
for mol in ['H2.mol']: | |
ierr += run(options, | |
configure, | |
input_files=[inp, mol], | |
filters={'out': f}) | |
sys.exit(ierr) |
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