gaint.gauss module

class gaint.gauss.PrimitiveGaussian(coefficient, origin, shell, exponent)[source]

Bases: object

Primitive Cartiesian Gaussian functions.

coefficent

Contraction coefficent of Primitive Gaussian function.

Type:: float

origin

Coordinate of the nuclei.

Type:: List[float, float, float]

shell

Angular momentum.

Type:: List[int, int, int]

exponent

Primitive Gaussian exponent.

Type:: float

Properties

----------

norm

Normalization factor.

Type:: float

__init__(self, coefficent, origin, shell, exponent)[source]: Initialize the instance.

__call__(self, x, y, z)[source]: Returns the value of the function at point x, y, z.

property norm

Normalization factors.

Returns:: norm – Normalization factors
Return type:: list