def parse(string):
'''Parse the NWChem format basis or ECP text, return an internal basis (ECP)
format which can be assigned to :attr:`Mole.basis` or :attr:`Mole.ecp`
Args:
string : Blank linke and the lines of "BASIS SET" and "END" will be ignored
Examples:
>>> mol = gto.Mole()
>>> mol.basis = {'O': gto.basis.parse("""
... #BASIS SET: (6s,3p) -> [2s,1p]
... C S
... 71.6168370 0.15432897
... 13.0450960 0.53532814
... 3.5305122 0.44463454
... C SP
... 2.9412494 -0.09996723 0.15591627
... 0.6834831 0.39951283 0.60768372
... 0.2222899 0.70011547 0.39195739
... """)}
'''
if 'ECP' in string:
return parse_nwchem.parse_ecp(string)
else:
return parse_nwchem.parse(string)
def parse(string):
'''Parse the NWChem format basis or ECP text, return an internal basis (ECP)
format which can be assigned to :attr:`Mole.basis` or :attr:`Mole.ecp`
Args:
string : Blank linke and the lines of "BASIS SET" and "END" will be ignored
Examples:
>>> mol = gto.Mole()
>>> mol.basis = {'O': gto.basis.parse("""
... #BASIS SET: (6s,3p) -> [2s,1p]
... C S
... 71.6168370 0.15432897
... 13.0450960 0.53532814
... 3.5305122 0.44463454
... C SP
... 2.9412494 -0.09996723 0.15591627
... 0.6834831 0.39951283 0.60768372
... 0.2222899 0.70011547 0.39195739
... """)}
'''
if 'ECP' in string:
return parse_nwchem.parse_ecp(string)
else:
return parse_nwchem.parse(string)
def load_ecp(filename_or_basisname, symb):
'''Convert the basis of the given symbol to internal format
'''
if os.path.isfile(filename_or_basisname):
# read basis from given file
try:
return parse_nwchem.load_ecp(filename_or_basisname, symb)
except RuntimeError:
with open(filename_or_basisname, 'r') as fin:
return parse_nwchem.parse_ecp(fin.read())
name = filename_or_basisname.lower().replace(' ', '').replace('-', '').replace('_', '')
basmod = ALIAS[name]
symb = ''.join([i for i in symb if i.isalpha()])
return parse_nwchem.load_ecp(os.path.join(os.path.dirname(__file__), basmod), symb)
def load_ecp(filename_or_basisname, symb):
'''Convert the basis of the given symbol to internal format
'''
if os.path.isfile(filename_or_basisname):
# read basis from given file
try:
return parse_nwchem.load_ecp(filename_or_basisname, symb)
except RuntimeError:
with open(filename_or_basisname, 'r') as fin:
return parse_nwchem.parse_ecp(fin.read())
name = _format_basis_name(filename_or_basisname)
if name not in ALIAS:
return parse_ecp(filename_or_basisname)
basmod = ALIAS[name]
symb = ''.join([i for i in symb if i.isalpha()])
return parse_nwchem.load_ecp(
os.path.join(os.path.dirname(__file__), basmod), symb)
def parse_ecp(string, symb=None):
# TODO: catch KeyError and provide suggestion for the possible keys
return parse_nwchem.parse_ecp(string, symb)
def parse(string, symb=None, optimize=OPTIMIZE_CONTRACTION):
if 'ECP' in string:
return parse_nwchem.parse_ecp(string, symb)
else:
return parse_nwchem.parse(string, symb, optimize)
def parse_ecp(string):
return parse_nwchem.parse_ecp(string)
def parse_ecp(string):
return parse_nwchem.parse_ecp(string)
def parse_ecp(string, symb=None):
# TODO: catch KeyError and provide suggestion for the possible keys
return parse_nwchem.parse_ecp(string, symb)
def parse(string, symb=None, optimize=OPTIMIZE_CONTRACTION):
if 'ECP' in string:
return parse_nwchem.parse_ecp(string, symb)
else:
return parse_nwchem.parse(string, symb, optimize)
def parse_ecp(string, symb=None):
return parse_nwchem.parse_ecp(string, symb)