Documentation for module qs_ks_atom

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

source: qs_ks_atom.F
Loading...

public Subroutines/Functions:

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

SUBROUTINEupdate_ks_atom(qs_env, ksmat, pmat, forces, tddft, p_env)

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

Arguments:
POINTER
:: qs_env qs enviroment, for the lists, the contraction coefficients and the pre calculated integrals of the potential with the atomic orbitals
INTENT(inout)
:: ksmat(:,:) KS matrix, sparse matrix
INTENT(inout)
:: pmat(:,:) density matrix, sparse matrix, needed only for the forces
LOGICAL,
INTENT(in)
:: forces switch for the calculation of the forces on atoms
LOGICAL,
INTENT(in),
OPTIONAL
:: tddft switch for TDDFT linear response
OPTIONAL, POINTER
:: p_env perturbation theory environment