def test_parse_gaussian_load_basis(self):
with tempfile.NamedTemporaryFile(mode='w+') as f:
f.write('''
****
H 0
S 1 1.0
1.0 1.0
****
''')
f.flush()
self.assertEqual(parse_gaussian.load(f.name, 'H'), [[0, [1., 1.]]])
with tempfile.NamedTemporaryFile(mode='w+') as f:
f.write('''
H 0
S 1 1.0
1.0 1.0
****
''')
f.flush()
self.assertEqual(parse_gaussian.load(f.name, 'H'), [[0, [1., 1.]]])
with tempfile.NamedTemporaryFile(mode='w+') as f:
f.write('''
****
H 0
S 1 1.0
1.0 1.0
''')
f.flush()
self.assertEqual(parse_gaussian.load(f.name, 'H'), [[0, [1., 1.]]])
with tempfile.NamedTemporaryFile(mode='w+') as f:
f.write('''
H 0
S 1 1.0
1.0 1.0
''')
f.flush()
self.assertEqual(parse_gaussian.load(f.name, 'H'), [[0, [1., 1.]]])
def get_dfo_basis(ase_sym, basis='dfo.gbs'):
# ase_sym ... string of atoms/chemical symbols (e.g. 'LiH', 'H2')
# output ... dict/basis format of pyscf
#
# convert string to list object
#
ase_sym = string2symbols(ase_sym)
dfo = {}
p_home = os.path.dirname(os.path.realpath(__file__))
for s in ase_sym:
b_tmp = load(p_home + '/basis/' + basis, s)
dfo_tmp = {s: b_tmp}
dfo.update(dfo_tmp)
return dfo