minihf.basis.gauss module

class minihf.basis.gauss.PrimitiveGaussian(coefficient, origin, shell, exponent)

Bases: object

Primitive Gaussian functions.

coefficient

Primitive Gaussian coefficient.

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, type, origin, n, shell, coef, exp)

Initialize the instance.

__call__(self, x, y, z)

Call the instance as function.

property norm

Normalization factors.

Returns:

norm – Normalization factors

Return type:

list

class minihf.basis.gauss.ContractedGaussian(coefficients=[], origin=[], shell=[], exponents=[])

Bases: object

Predetermined linear combination of radial parts of GTOs Atomic orbtial represented by Contracted Gaussian functions.

coefficients

Primitive Gaussian coefficient.

Type:

List of float

origin

Coordinate of the nuclei.

Type:

List[float,float,float]

shell

Angular momentum.

Type:

List[int,int,int]

exponents

Primitive Gaussian exponent.

Type:

List of float

Properties

----------

norm

Normalization factor.

Type:

list

__init__(self, type, origin, n, shell=(), coefs=[], exps=[])

Initialize the instance.

property norm

Normalization factors.

Returns:

norm – Normalization factors

Return type:

list

property expansion

Normalization factors.

Returns:

primitives – Normalization factors

Return type:

list

parallel(other)