diat_trafo.f90 File Reference

Evaluation of the diatomic scaled overlap. More...

Functions/Subroutines
pure subroutine, public	tblite_integral_diat_trafo::diat_trafo (block_overlap, vec, ksig, kpi, kdel, maxlj, maxli)
	Transformation to the diatomic frame and back:
pure subroutine, public	tblite_integral_diat_trafo::diat_trafo_grad (block_overlap, block_doverlap, vec, ksig, kpi, kdel, maxlj, maxli)
	Gradient of the diatomic frame scaled overlap transformation:

Detailed Description

Evaluation of the diatomic scaled overlap.

Function/Subroutine Documentation

diat_trafo()

pure subroutine, public tblite_integral_diat_trafo::diat_trafo	(	real(wp), dimension(:,:), intent(inout)	block_overlap,
		real(wp), dimension(3), intent(in)	vec,
		real(wp), intent(in)	ksig,
		real(wp), intent(in)	kpi,
		real(wp), intent(in)	kdel,
		integer, intent(in)	maxlj,
		integer, intent(in)	maxli )

Transformation to the diatomic frame and back:

Parameters

[in,out]	block_overlap	Diatomic block of CGTOs to be transformed (+ scaled)
[in]	vec	Transformation vector for the diatomic frame (i.e. vector between the two centers)
[in]	ksig	Scaling parameters for different bonding contributions
[in]	kpi	Scaling parameters for different bonding contributions
[in]	kdel	Scaling parameters for different bonding contributions
[in]	maxlj	Highest angular momentum of atom j (first index)
[in]	maxli	Highest angular momentum of atom i (second index)

diat_trafo_grad()

pure subroutine, public tblite_integral_diat_trafo::diat_trafo_grad	(	real(wp), dimension(:,:), intent(inout)	block_overlap,
		real(wp), dimension(:,:,:), intent(inout)	block_doverlap,
		real(wp), dimension(3), intent(in)	vec,
		real(wp), intent(in)	ksig,
		real(wp), intent(in)	kpi,
		real(wp), intent(in)	kdel,
		integer, intent(in)	maxlj,
		integer, intent(in)	maxli )

Gradient of the diatomic frame scaled overlap transformation:

Parameters

[in,out]	block_overlap	Diatomic block of CGTO overlap to be transformed (+ scaled)
[in,out]	block_doverlap	Derivative of diatomic block of CGTO overlap to be transformed (+ scaled)
[in]	vec	Transformation vector for the diatomic frame (i.e. vector between the two centers)
[in]	ksig	Scaling parameters for different bonding contributions
[in]	kpi	Scaling parameters for different bonding contributions
[in]	kdel	Scaling parameters for different bonding contributions
[in]	maxlj	Highest angular momentum of atom j (first index)
[in]	maxli	Highest angular momentum of atom i (second index)