Python contracted_per_atom_l 예제들

예제 #1

파일: core.py 프로젝트: vahtras/loprop

    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)

예제 #2

파일: dalton.py 프로젝트: robertodr/loprop

 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)

예제 #3

 def test_cpal(self):
     assert mol.contracted_per_atom_l(self.bas), [[7, 9, 10, 7], [2, 3], [1], [1]]

예제 #4

파일: test_mol4.py 프로젝트: vahtras/daltools

 def test_cpal(self):
     assert mol.contracted_per_atom_l(self.bas) == [[2, 3], [3, 6], [1]]