def _basis_offset_for_atoms(atoms, basis_tab):
basoff = [0]
n = 0
for at in atoms:
symb = _symbol(at[0])
if symb in basis_tab:
bas0 = basis_tab[symb]
else:
bas0 = basis_tab[_rm_digit(symb)]
for b in bas0:
angl = b[0]
n += _num_contract(b) * (angl * 2 + 1)
basoff.append(n)
return n, basoff
def _basis_offset_for_atoms(atoms, basis_tab):
basoff = [0]
n = 0
for at in atoms:
symb = _symbol(at[0])
if symb in basis_tab:
bas0 = basis_tab[symb]
else:
bas0 = basis_tab[_rm_digit(symb)]
for b in bas0:
angl = b[0]
n += _num_contract(b) * (angl*2+1)
basoff.append(n)
return n, basoff