qs_ks_atom Module Reference

routines that build the Kohn-Sham matrix contributions coming from local atomic densities More...

Functions/Subroutines
subroutine, public	update_ks_atom (qs_env, ksmat, pmat, forces, tddft, rho_atom_external, kind_set_external, oce_external, sab_external, kscale, kintegral, kforce, fscale)
	The correction to the KS matrix due to the GAPW local terms to the hartree and XC contributions is here added. The correspondig forces contribution are also calculated if required. Each sparse-matrix block A-B is corrected by all the atomic contributions centered on atoms C for which the triplet A-C-B exists (they are close enough) To this end special lists are used.

Detailed Description

routines that build the Kohn-Sham matrix contributions coming from local atomic densities

Function/Subroutine Documentation

update_ks_atom()

subroutine, public qs_ks_atom::update_ks_atom	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(*), intent(inout)	ksmat,
		type(dbcsr_p_type), dimension(*), intent(inout)	pmat,
		logical, intent(in)	forces,
		logical, intent(in), optional	tddft,
		type(rho_atom_type), dimension(:), optional, pointer	rho_atom_external,
		type(qs_kind_type), dimension(:), optional, pointer	kind_set_external,
		type(oce_matrix_type), optional, pointer	oce_external,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_external,
		real(kind=dp), intent(in), optional	kscale,
		real(kind=dp), intent(in), optional	kintegral,
		real(kind=dp), intent(in), optional	kforce,
		real(kind=dp), dimension(2), intent(in), optional	fscale
	)

The correction to the KS matrix due to the GAPW local terms to the hartree and XC contributions is here added. The correspondig forces contribution are also calculated if required. Each sparse-matrix block A-B is corrected by all the atomic contributions centered on atoms C for which the triplet A-C-B exists (they are close enough) To this end special lists are used.

Parameters

qs_env	qs environment, for the lists, the contraction coefficients and the pre calculated integrals of the potential with the atomic orbitals
ksmat	KS matrix, sparse matrix
pmat	density matrix, sparse matrix, needed only for the forces
forces	switch for the calculation of the forces on atoms
tddft	switch for TDDFT linear response
rho_atom_external	...
kind_set_external	...
oce_external	...
sab_external	...
kscale	...
kintegral	...
kforce	...
fscale	...

History

created [MI] the loop over the spins is done internally [03-05,MI] Rewrite using new OCE matrices [08.02.09, jhu] Add OpenMP [Apr 2016, EPCC] Allow for external kind_set, rho_atom_set, oce, sab 12.2019 (A. Bussy)

Definition at line 107 of file qs_ks_atom.F.

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