minihf.hamiltonian.integral.kinetic module

class minihf.hamiltonian.integral.kinetic.Kinetic[source]

Bases: object

The Obara-Saika scheme for kinetic energy integral.

__init__(self)[source]

Initialize the instance.

contracted(self, cga, cgb)[source]

Evaluates integral over contracted GTOs.

primitive(self, pga, pgb)[source]

Evaluates integral over primitive GTOs.

target(self, r, pga, pgb)

Obtain the target integral in the Obara-Saika recurrence relations.

recurrence(self, r, pga, pgb, pga_1, pga_2, pgb_1)

Run the recurrence.

new_gaussian(self, r, pga, pgb):

Generate all the new primitive GTOs in the Obara-Saika recurrence relations.

contracted(cga, cgb)[source]

Evaluate integral over two contracted GTOs.

Parameters:
Returns:

result – Integral value.

Return type:

float

primitive(pga, pgb)[source]

Evaluate integral over two primitive gaussian orbitals.

Parameters:
Returns:

result – Integral value.

Return type:

float

S1d(A, i, a, B, j, b)[source]

Obtain the target integral in the Obara-Saika recurrence relations.

Parameters:

  • A (float) – Origin of the basis for one direction.

  • i (int) – Angular momentum for one direction.

  • a (float) – Primitive Gaussian exponent for one direction.

  • B (float) – Origin of the basis for one direction.

  • j (int) – Angular momentum for one direction.

  • b (float) – Primitive Gaussian exponent for one direction.

Returns:

result – Integral value for one direction.

Return type:

float

T1d(A, i, a, B, j, b)[source]

Obtain the target integral in the Obara-Saika recurrence relations.

Parameters:

  • A (float) – Origin of the basis for one direction.

  • i (int) – Angular momentum for one direction.

  • a (float) – Primitive Gaussian exponent for one direction.

  • B (float) – Origin of the basis for one direction.

  • j (int) – Angular momentum for one direction.

  • b (float) – Primitive Gaussian exponent for one direction.

Returns:

result – Integral value for one direction.

Return type:

float