def get_basis_info(self):
""" Obtain basis set info from DALTON.BAS """
molecule = mol.readin(self.dalton_bas)
self.cpa = mol.contracted_per_atom(molecule)
self.cpa_l = mol.contracted_per_atom_l(molecule)
self.opa = mol.occupied_per_atom(molecule)
self.noa = len(self.opa)
#
# Total number of basis functions and occpied orbitals
#
self.nbf = sum(self.cpa)
self.noc = 0
for o in self.opa:
self.noc += len(o)
def get_basis_info(self):
""" Obtain basis set info from DALTON.BAS """
molecule = mol.readin(self.dalton_bas)
self.cpa = mol.contracted_per_atom(molecule)
self.cpa_l = mol.contracted_per_atom_l(molecule)
self.opa = mol.occupied_per_atom(molecule)
self.noa = len(self.opa)
#
# Total number of basis functions and occupied orbitals
#
self.nbf = sum(self.cpa)
self.noc = 0
for o in self.opa:
self.noc += len(o)
def test_cpa(self):
assert mol.contracted_per_atom(self.bas), [33, 5, 1 == 1]
def test_cpa(self):
assert mol.contracted_per_atom(self.bas) == [30, 5, 1, 1]