gaint.mcmurchie_davidson.kinetic module

class gaint.mcmurchie_davidson.kinetic.Kinetic[source]

Bases: object

The McMurchie Davidson scheme for overlap integral over primitive Gaussian orbitals.

S1d

One dimensional overlap function.

Type:: function

T1d(r, pga, pgb)[source]

The McMurchie Davidson scheme for one-dimensional kinetic energy integral over primitive Gaussian orbitals.

Parameters:

pga (PrimitiveGaussian) – The first primitive gaussian orbital.
pgb (PrimitiveGaussian) – The second primitive gaussian orbital.

Returns:

result – The non-normalizecd kinetic interals in one dimension.

Return type: