Public Member Functions
subroutine	get_overlap_lat (mol, trans, cutoff, bas, overlap)
	Evaluate overlap for a molecular structure.
subroutine	get_overlap_diat_lat (mol, trans, cutoff, bas, ksig, kpi, kdel, overlap, overlap_diat)
	Evaluate overlap integrals and diatomic frame scaled overlap.

Member Function/Subroutine Documentation

◆ get_overlap_diat_lat()

subroutine tblite_integral_overlap::get_overlap::get_overlap_diat_lat	(	type(structure_type), intent(in)	mol,
		real(wp), dimension(:, :), intent(in)	trans,
		real(wp), intent(in)	cutoff,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(in)	ksig,
		real(wp), dimension(:, :), intent(in)	kpi,
		real(wp), dimension(:, :), intent(in)	kdel,
		real(wp), dimension(:, :), intent(out)	overlap,
		real(wp), dimension(:, :), intent(out)	overlap_diat )

Evaluate overlap integrals and diatomic frame scaled overlap.

Parameters

[in]	mol	Molecular structure data
[in]	trans	Lattice points within a given realspace cutoff
[in]	cutoff	Realspace cutoff
[in]	bas	Basis set information
[in]	ksig	Scaling factors for the diatomic frame for sigma orbitals
[in]	kpi	Scaling factors for the diatomic frame for pi orbitals
[in]	kdel	Scaling factors for the diatomic frame for delta orbitals
[out]	overlap	Overlap matrix
[out]	overlap_diat	Overlap matrix with diatomic frame scaled elements in the diatomic frame

subroutine tblite_integral_overlap::get_overlap::get_overlap_lat	(	type(structure_type), intent(in)	mol,
		real(wp), dimension(:, :), intent(in)	trans,
		real(wp), intent(in)	cutoff,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(out)	overlap )

Evaluate overlap for a molecular structure.

Parameters

[in]	mol	Molecular structure data
[in]	trans	Lattice points within a given realspace cutoff
[in]	cutoff	Realspace cutoff
[in]	bas	Basis set information
[out]	overlap	Overlap matrix

The documentation for this interface was generated from the following file: