Python occupied_per_atom示例

示例#1

文件： core.py 项目： 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)

示例#2

文件： dalton.py 项目： 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)

示例#3

 def test_opa(self):
     assert mol.occupied_per_atom(self.bas) == \
         [[0, 1, 7, 8, 9], [0, 1, 2, 3, 4], [0], [0]]

示例#4

 def test_pass(self):
     with raises(NotImplementedError):
         mol.occupied_per_atom(self.bas)

示例#5

文件： test_mol4.py 项目： vahtras/daltools

 def test_opa(self):
     assert mol.occupied_per_atom(self.bas) == \
         [[0, 1, 2, 3, 4], [0, 1, 2, 3, 4, 5, 6, 7, 8], [0, 1]]