tblite_integral_dipole::get_dipole_integrals Interface Reference

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

Member Function/Subroutine Documentation

get_dipole_integrals_diat_lat()

subroutine tblite_integral_dipole::get_dipole_integrals::get_dipole_integrals_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,
		real(wp), dimension(:, :, :), intent(out)	dpint )

Evaluate dipole 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
[out]	dpint	Dipole moment integral matrix

get_dipole_integrals_lat()

subroutine tblite_integral_dipole::get_dipole_integrals::get_dipole_integrals_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,
		real(wp), dimension(:, :, :), intent(out)	dpint )

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
[out]	dpint	Dipole moment integral matrix

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

• /home/runner/work/tblite/tblite/src/tblite/integral/dipole.f90