def format_basis(basis_tab):
'''Convert the input :attr:`Cell.basis` to the internal data format::
{ atom: (l, kappa, ((-exp, c_1, c_2, ..), nprim, nctr, ptr-exps, ptr-contraction-coeff)), ... }
Args:
basis_tab : dict
Similar to :attr:`Cell.basis`, it **cannot** be a str
Returns:
Formated :attr:`~Cell.basis`
Examples:
>>> pbc.format_basis({'H':'gth-szv'})
{'H': [[0,
(8.3744350009, -0.0283380461),
(1.8058681460, -0.1333810052),
(0.4852528328, -0.3995676063),
(0.1658236932, -0.5531027541)]]}
'''
fmt_basis = {}
for atom in basis_tab.keys():
symb = _atom_symbol(atom)
stdsymb = _std_symbol(symb)
atom_basis = basis_tab[atom]
if isinstance(atom_basis, (str, unicode)) and 'gth' in atom_basis:
if atom_basis.lower().startswith('unc'):
fmt_basis[symb] = uncontract(
basis.load(atom_basis[3:], stdsymb))
else:
fmt_basis[symb] = basis.load(atom_basis, stdsymb)
else:
fmt_basis[symb] = atom_basis
return mole.format_basis(fmt_basis)
def format_basis(basis_tab):
'''Convert the input :attr:`Cell.basis` to the internal data format.
``{ atom: (l, kappa, ((-exp, c_1, c_2, ..), nprim, nctr, ptr-exps, ptr-contraction-coeff)), ... }``
Args:
basis_tab : dict
Similar to :attr:`Cell.basis`, it **cannot** be a str
Returns:
Formated :attr:`~Cell.basis`
Examples:
>>> pbc.format_basis({'H':'gth-szv'})
{'H': [[0,
(8.3744350009, -0.0283380461),
(1.8058681460, -0.1333810052),
(0.4852528328, -0.3995676063),
(0.1658236932, -0.5531027541)]]}
'''
fmt_basis = {}
for atom in basis_tab.keys():
atom_basis = basis_tab[atom]
if isinstance(atom_basis, str) and 'gth' in atom_basis:
fmt_basis[atom] = basis.load(atom_basis, _std_symbol(atom))
else:
fmt_basis[atom] = atom_basis
return mole.format_basis(fmt_basis)
def format_basis(basis_tab):
"""Convert the input :attr:`Cell.basis` to the internal data format.
``{ atom: (l, kappa, ((-exp, c_1, c_2, ..), nprim, nctr, ptr-exps, ptr-contraction-coeff)), ... }``
Args:
basis_tab : list
Similar to :attr:`Cell.basis`, it **cannot** be a str
Returns:
Formated :attr:`~Cell.basis`
Examples:
>>> pbc.format_basis({'H':'gth-szv'})
{'H': [[0,
(8.3744350009, -0.0283380461),
(1.8058681460, -0.1333810052),
(0.4852528328, -0.3995676063),
(0.1658236932, -0.5531027541)]]}
"""
fmt_basis = {}
for atom in basis_tab.keys():
symb = _symbol(atom)
rawsymb = _rm_digit(symb)
stdsymb = _std_symbol(rawsymb)
symb = symb.replace(rawsymb, stdsymb)
if isinstance(basis_tab[atom], str):
fmt_basis[symb] = basis.load(basis_tab[atom], stdsymb)
else:
fmt_basis[symb] = basis_tab[atom]
return fmt_basis
def convert(basis_name, symb):
if basis_name.lower().startswith('unc'):
return uncontract(basis.load(basis_name[3:], symb))
else:
return basis.load(basis_name, symb)
