qs_ks_atom.F File Reference

#include "./base/base_uses.f90"

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

Functions/Subroutines
subroutine, public	qs_ks_atom::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. More...