def load(filename_or_basisname, symb, optimize=OPTIMIZE_CONTRACTION):
'''Convert the basis of the given symbol to internal format
Args:
filename_or_basisname : str
Case insensitive basis set name. Special characters will be removed.
or a string of "path/to/file" which stores the basis functions
symb : str
Atomic symbol, Special characters will be removed.
Examples:
Load STO 3G basis of carbon to oxygen atom
>>> mol = gto.Mole()
>>> mol.basis = {'O': load('sto-3g', 'C')}
'''
symb = ''.join([i for i in symb if i.isalpha()])
if os.path.isfile(filename_or_basisname):
# read basis from given file
try:
return parse_nwchem.load(filename_or_basisname, symb, optimize)
except RuntimeError:
with open(filename_or_basisname, 'r') as fin:
return parse_nwchem.parse(fin.read(), symb)
name = _format_basis_name(filename_or_basisname)
if not (name in ALIAS or _is_pople_basis(name)):
try:
return parse_nwchem.parse(filename_or_basisname, symb)
except KeyError:
try:
return parse_nwchem.parse(filename_or_basisname)
except IndexError:
raise KeyError('Invalid basis name %s' % filename_or_basisname)
except IndexError:
raise KeyError('Basis %s not found' % filename_or_basisname)
if name in ALIAS:
basmod = ALIAS[name]
elif _is_pople_basis(name):
basmod = _parse_pople_basis(name, symb)
else:
raise RuntimeError('Basis %s not found' % filename_or_basisname)
if 'dat' in basmod:
b = parse_nwchem.load(os.path.join(_BASIS_DIR, basmod), symb, optimize)
elif isinstance(basmod, (tuple, list)) and isinstance(basmod[0], str):
b = []
for f in basmod:
b += parse_nwchem.load(os.path.join(_BASIS_DIR, f), symb, optimize)
else:
if sys.version_info < (2, 7):
fp, pathname, description = imp.find_module(basmod, __path__)
mod = imp.load_module(name, fp, pathname, description)
b = mod.__getattribute__(symb)
fp.close()
else:
mod = importlib.import_module('.' + basmod, __package__)
b = mod.__getattribute__(symb)
return b
def load(filename_or_basisname, symb):
'''Convert the basis of the given symbol to internal format
Args:
filename_or_basisname : str
Case insensitive basis set name. Special characters will be removed.
or a string of "path/to/file" which stores the basis functions
symb : str
Atomic symbol, Special characters will be removed.
Examples:
Load STO 3G basis of carbon to oxygen atom
>>> mol = gto.Mole()
>>> mol.basis = {'O': load('sto-3g', 'C')}
'''
if os.path.isfile(filename_or_basisname):
# read basis from given file
return parse_nwchem.load(filename_or_basisname, symb)
name = filename_or_basisname.lower().replace(' ', '').replace('-', '').replace('_', '')
basmod = ALIAS[name]
symb = ''.join([i for i in symb if i.isalpha()])
if 'dat' in basmod:
b = parse_nwchem.load(os.path.join(os.path.dirname(__file__), basmod), symb)
else:
fp, pathname, description = imp.find_module(basmod, __path__)
mod = imp.load_module(name, fp, pathname, description)
#mod = __import__(basmod, globals={'__path__': __path__, '__name__': __name__})
b = mod.__getattribute__(symb)
fp.close()
return b
def load(filename_or_basisname, symb):
'''Convert the basis of the given symbol to internal format
Args:
filename_or_basisname : str
Case insensitive basis set name. Special characters will be removed.
or a string of "path/to/file" which stores the basis functions
symb : str
Atomic symbol, Special characters will be removed.
Examples:
Load STO 3G basis of carbon to oxygen atom
>>> mol = gto.Mole()
>>> mol.basis = {'O': load('sto-3g', 'C')}
'''
if os.path.isfile(filename_or_basisname):
# read basis from given file
try:
return parse_nwchem.load(filename_or_basisname, symb)
except RuntimeError:
with open(filename_or_basisname, 'r') as fin:
return parse_nwchem.parse(fin.read())
name = filename_or_basisname.lower().replace(' ', '').replace('-',
'').replace(
'_', '')
if name not in ALIAS:
try:
return parse(filename_or_basisname)
except IndexError:
raise RuntimeError('basis %s not found' % filename_or_basisname)
basmod = ALIAS[name]
symb = ''.join([i for i in symb if i.isalpha()])
if 'dat' in basmod:
b = parse_nwchem.load(os.path.join(os.path.dirname(__file__), basmod),
symb)
else:
if sys.version_info < (2, 7):
fp, pathname, description = imp.find_module(basmod, __path__)
mod = imp.load_module(name, fp, pathname, description)
b = mod.__getattribute__(symb)
fp.close()
else:
mod = importlib.import_module('.' + basmod, __package__)
b = mod.__getattribute__(symb)
return b
def load(filename_or_basisname, symb):
'''Convert the basis of the given symbol to internal format
Args:
filename_or_basisname : str
Case insensitive basis set name. Special characters will be removed.
or a string of "path/to/file" which stores the basis functions
symb : str
Atomic symbol, Special characters will be removed.
Examples:
Load STO 3G basis of carbon to oxygen atom
>>> mol = gto.Mole()
>>> mol.basis = {'O': load('sto-3g', 'C')}
'''
if os.path.isfile(filename_or_basisname):
# read basis from given file
try:
return parse_nwchem.load(filename_or_basisname, symb)
except RuntimeError:
with open(filename_or_basisname, 'r') as fin:
return parse_nwchem.parse(fin.read())
name = filename_or_basisname.lower().replace(' ', '').replace('-', '').replace('_', '')
if name not in ALIAS:
return parse(filename_or_basisname)
basmod = ALIAS[name]
symb = ''.join([i for i in symb if i.isalpha()])
if 'dat' in basmod:
b = parse_nwchem.load(os.path.join(os.path.dirname(__file__), basmod), symb)
else:
if sys.version_info < (2,7):
fp, pathname, description = imp.find_module(basmod, __path__)
mod = imp.load_module(name, fp, pathname, description)
b = mod.__getattribute__(symb)
fp.close()
else:
mod = importlib.import_module('.'+basmod, __package__)
b = mod.__getattribute__(symb)
return b
def load(filename_or_basisname, symb, optimize=OPTIMIZE_CONTRACTION):
'''Convert the basis of the given symbol to internal format
Args:
filename_or_basisname : str
Case insensitive basis set name. Special characters will be removed.
or a string of "path/to/file" which stores the basis functions
symb : str
Atomic symbol, Special characters will be removed.
Examples:
Load STO 3G basis of carbon to oxygen atom
>>> mol = gto.Mole()
>>> mol.basis = {'O': load('sto-3g', 'C')}
'''
symb = ''.join([i for i in symb if i.isalpha()])
if os.path.isfile(filename_or_basisname):
# read basis from given file
try:
return parse_nwchem.load(filename_or_basisname, symb, optimize)
except RuntimeError:
with open(filename_or_basisname, 'r') as fin:
return parse_nwchem.parse(fin.read(), symb)
name = _format_basis_name(filename_or_basisname)
if '@' in name:
split_name = name.split('@')
assert len(split_name) == 2
name = split_name[0]
contr_scheme = _convert_contraction(split_name[1])
else:
contr_scheme = 'Full'
if not (name in ALIAS or _is_pople_basis(name)):
try:
return parse_nwchem.parse(filename_or_basisname, symb)
except KeyError:
try:
return parse_nwchem.parse(filename_or_basisname)
except IndexError:
raise KeyError('Invalid basis name %s' % filename_or_basisname)
except IndexError:
raise KeyError('Basis %s not found' % filename_or_basisname)
if name in ALIAS:
basmod = ALIAS[name]
elif _is_pople_basis(name):
basmod = _parse_pople_basis(name, symb)
else:
raise RuntimeError('Basis %s not found' % filename_or_basisname)
if 'dat' in basmod:
b = parse_nwchem.load(os.path.join(_BASIS_DIR, basmod), symb, optimize)
elif isinstance(basmod, (tuple, list)) and isinstance(basmod[0], str):
b = []
for f in basmod:
b += parse_nwchem.load(os.path.join(_BASIS_DIR, f), symb, optimize)
else:
if sys.version_info < (2,7):
fp, pathname, description = imp.find_module(basmod, __path__)
mod = imp.load_module(name, fp, pathname, description)
b = mod.__getattribute__(symb)
fp.close()
else:
mod = importlib.import_module('.'+basmod, __package__)
b = mod.__getattribute__(symb)
if contr_scheme != 'Full':
b = _truncate(b, contr_scheme, symb, split_name)
return b