Home
last modified time | relevance | path

Searched refs:raw_basis (Results 1 – 4 of 4) sorted by relevance

/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/basis/
H A Dparse_gaussian.py43 raw_basis = []
47 raw_basis.append(x)
48 return _parse(raw_basis, optimize)
54 return _parse(raw_basis, optimize)
60 raw_basis = []
64 return True, raw_basis
66 raw_basis.append(dat)
68 return False, raw_basis
80 return raw_basis
82 def _parse(raw_basis, optimize=True): argument
[all …]
H A Dparse_molpro.py46 raw_basis = []
50 raw_basis.append(x)
51 return _parse(raw_basis, optimize)
57 return _parse(raw_basis, optimize)
60 raw_basis = []
70 elif raw_basis:
71 return raw_basis
73 elif raw_basis:
76 return raw_basis
79 def _parse(raw_basis, optimize=True): argument
[all …]
H A Dparse_nwchem.py91 raw_basis = []
96 raw_basis.append(dat)
97 return _parse(raw_basis, optimize)
100 raw_basis = search_seg(basisfile, symb)
101 return _parse(raw_basis, optimize)
103 def _parse(raw_basis, optimize=True): argument
106 for line in raw_basis:
221 raw_basis = _search_basis_block(fdata, symb)
225 raw_basis = ''
229 raw_basis = dat
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/
H A Dmole.py449 def converter(symb, raw_basis): argument
450 if isinstance(raw_basis, (str, unicode)):
451 bset = load(str(raw_basis), _std_symbol_without_ghost(symb))
452 elif (any(isinstance(x, (str, unicode)) for x in raw_basis)
454 or not isinstance(raw_basis[0][0], int)):
457 for rawb in raw_basis:
463 bset = nparray_to_list(raw_basis)