diat_trafo.f90 File Reference

Evaluation of the diatomic scaled overlap based on projection of the sigma, pi, and delta contributions onto the bond axis. More...

Data Types
type	tblite_integral_diat_trafo::diat_trafo_cache
	Thread-private reusable cache for one atom-pair scaling. More...

Functions/Subroutines
pure subroutine, public	tblite_integral_diat_trafo::setup_diat_trafo (cache, vec, maxlj, maxli, grad)
	Prepare the bond axis and its derivative once per atom pair reusing memory.
pure subroutine, public	tblite_integral_diat_trafo::diat_trafo (cache, ksig, kpi, kdel, block_overlap, block_doverlap)
	Apply the diatomic sigma, pi and delta scaling to a shell-pair overlap block and optionally calculate the Cartesian derivatives.

Variables
real(wp), parameter	tblite_integral_diat_trafo::sqrtthotw = sqrt(1.5_wp)

Detailed Description

Evaluation of the diatomic scaled overlap based on projection of the sigma, pi, and delta contributions onto the bond axis.

Function/Subroutine Documentation

diat_trafo()

pure subroutine, public tblite_integral_diat_trafo::diat_trafo	(	type(diat_trafo_cache), intent(inout)	cache,
		real(wp), intent(in)	ksig,
		real(wp), intent(in)	kpi,
		real(wp), intent(in)	kdel,
		real(wp), dimension(:, :), intent(inout), contiguous	block_overlap,
		real(wp), dimension(:, :, :), intent(inout), optional, contiguous	block_doverlap )

Apply the diatomic sigma, pi and delta scaling to a shell-pair overlap block and optionally calculate the Cartesian derivatives.

Parameters

[in,out]	cache	Cache for intermediate diatomic scaling data
[in]	ksig	Scaling parameters for sigma bonding contributions
[in]	kpi	Scaling parameters for pi bonding contributions
[in]	kdel	Scaling parameters for delta bonding contributions
[in,out]	block_overlap	Diatomic block of CGTO overlap to be scaled
[in,out]	block_doverlap	Derivative of diatomic block of CGTO overlap to be scaled

setup_diat_trafo()

pure subroutine, public tblite_integral_diat_trafo::setup_diat_trafo	(	type(diat_trafo_cache), intent(inout)	cache,
		real(wp), dimension(3), intent(in)	vec,
		integer, intent(in)	maxlj,
		integer, intent(in)	maxli,
		logical, intent(in), optional	grad )

Prepare the bond axis and its derivative once per atom pair reusing memory.

Parameters

[in,out]	cache	Cache for intermediate scaling data
[in]	vec	Interatomic vector defining the bond axis
[in]	maxlj	Maximum angular momentum on atom j
[in]	maxli	Maximum angular momentum on atom i
[in]	grad	Optional flag to prepare the derivative of the bond axis