def load(file_or_basis_name, symb):
'''Convert the basis of the given symbol to internal format
Args:
file_or_basis_name : str
Case insensitive basis set name. Special characters will be removed.
symb : str
Atomic symbol, Special characters will be removed.
Examples:
Load DZVP-GTH of carbon
>>> cell = gto.Cell()
>>> cell.basis = {'C': load('gth-dzvp', 'C')}
'''
if os.path.isfile(file_or_basis_name):
try:
return parse_cp2k.load(file_or_basis_name, symb)
except RuntimeError:
with open(file_or_basis_name, 'r') as fin:
return parse_cp2k.parse(fin.read())
name = file_or_basis_name.lower().replace(' ', '').replace('-', '').replace('_', '')
if name not in ALIAS:
return pyscf.gto.basis.load(file_or_basis_name, symb)
basmod = ALIAS[name]
symb = ''.join(i for i in symb if i.isalpha())
b = parse_cp2k.load(os.path.join(os.path.dirname(__file__), basmod), symb)
return b
def load(file_or_basis_name, symb, optimize=OPTIMIZE_CONTRACTION):
'''Convert the basis of the given symbol to internal format
Args:
file_or_basis_name : str
Case insensitive basis set name. Special characters will be removed.
symb : str
Atomic symbol, Special characters will be removed.
Examples:
Load DZVP-GTH of carbon
>>> cell = gto.Cell()
>>> cell.basis = {'C': load('gth-dzvp', 'C')}
'''
if os.path.isfile(file_or_basis_name):
try:
return parse_cp2k.load(file_or_basis_name, symb)
except RuntimeError:
with open(file_or_basis_name, 'r') as fin:
return parse_cp2k.parse(fin.read())
name = _mol_basis._format_basis_name(file_or_basis_name)
if '@' in name:
split_name = name.split('@')
assert len(split_name) == 2
name = split_name[0]
contr_scheme = _mol_basis._convert_contraction(split_name[1])
else:
contr_scheme = 'Full'
if name not in ALIAS:
return _mol_basis.load(file_or_basis_name, symb)
basmod = ALIAS[name]
symb = ''.join(i for i in symb if i.isalpha())
b = parse_cp2k.load(os.path.join(os.path.dirname(__file__), basmod), symb)
if contr_scheme != 'Full':
b = _mol_basis._truncate(b, contr_scheme, symb, split_name)
return b
def parse(string, optimize=OPTIMIZE_CONTRACTION):
'''Parse the basis text in CP2K format, return an internal basis format
which can be assigned to :attr:`Cell.basis`
Args:
string : Blank linke and the lines of "BASIS SET" and "END" will be ignored
Examples:
>>> cell = gto.Cell()
>>> cell.basis = {'C': gto.basis.parse("""
... C DZVP-GTH
... 2
... 2 0 1 4 2 2
... 4.3362376436 0.1490797872 0.0000000000 -0.0878123619 0.0000000000
... 1.2881838513 -0.0292640031 0.0000000000 -0.2775560300 0.0000000000
... 0.4037767149 -0.6882040510 0.0000000000 -0.4712295093 0.0000000000
... 0.1187877657 -0.3964426906 1.0000000000 -0.4058039291 1.0000000000
... 3 2 2 1 1
... 0.5500000000 1.0000000000
... #
... """)}
'''
return parse_cp2k.parse(string)
