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 D | parse_gaussian.py | 43 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 D | parse_molpro.py | 46 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 D | parse_nwchem.py | 91 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 D | mole.py | 449 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)
|