tblite_integral_multipole::get_multipole_integrals Interface Reference

Public Member Functions
subroutine	get_multipole_integrals_lat (mol, trans, cutoff, bas, overlap, dpint, qpint)
	Evaluate overlap for a molecular structure.
subroutine	get_multipole_integrals_diat_lat (mol, trans, cutoff, bas, scal_fac, overlap, overlap_diat, dpint, qpint)
	Evaluate multipole integrals for a molecular structure with diatomic-frame-scaled overlap elements.

Member Function/Subroutine Documentation

get_multipole_integrals_diat_lat()

subroutine tblite_integral_multipole::get_multipole_integrals::get_multipole_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)	scal_fac,
		real(wp), dimension(:, :), intent(out)	overlap,
		real(wp), dimension(:, :), intent(out)	overlap_diat,
		real(wp), dimension(:, :, :), intent(out)	dpint,
		real(wp), dimension(:, :, :), intent(out)	qpint )

Evaluate multipole integrals for a molecular structure with diatomic-frame-scaled overlap elements.

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]	scal_fac	Scaling factors for the diatomic frame
[out]	overlap	Overlap matrix
[out]	overlap_diat	Overlap matrix with diatomic frame-scaled elements
[out]	dpint	Dipole moment integral matrix
[out]	qpint	Quadrupole moment integral matrix

get_multipole_integrals_lat()

subroutine tblite_integral_multipole::get_multipole_integrals::get_multipole_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,
		real(wp), dimension(:, :, :), intent(out)	qpint )

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
[out]	qpint	Quadrupole 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/multipole.f90