2.1.1.1.1. moha.system.basis package

2.1.1.1.1.1. Submodules

2.1.1.1.1.2. moha.system.basis.basis_set module

class moha.system.basis.basis_set.BasisSet

Bases: list

Hatree Fock basis set.

__new__(cls)

Generate new basis set.

__init__(self)

Initialize the basis set.

append(self,basis)

Add basis to the basis set.

append(basis)

Add basis to the basis set.

basisGaussianOrbital

Gaussian type orbital.

TypeError

If orb is not a GaussianOrbital instance.

2.1.1.1.1.3. moha.system.basis.gaussian_orbital module

class moha.system.basis.gaussian_orbital.GaussianOrbital(type, atom_index, origin, n_number, shell=(), exps=[], coefs=[])

Bases: object

Gaussian type orbital class.

n_numberint

Principal quantum number

shelllist

Angular momentum

expscalar

Primitive Gaussian exponent

coefscalar

Primitive Gaussian coefficient

normscalar

Normalization factor

originlist

Coordinate of the nuclei

normalize()

method to calculate the normalization factors

classmethod spatial(atom_index, origin, n_number=0, shell=(), exps=[], coefs=[])

classmethod spin(atom_index, origin, spin, n_number=0, shell=(), exps=[], coefs=[])

2.1.1.1.1.4. Module contents