Documentation for module kg_correction

Routines for a Kim-Gordon-like partitioning into molecular subunits

source: kg_correction.F
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public Subroutines/Functions:

Calculates the subsystem Hohenberg-Kohn kinetic energy and the forces

SUBROUTINEkg_ekin_subset(qs_env, ks_matrix, gapw, gapw_xc, ekin_mol, calc_force)

Calculates the subsystem Hohenberg-Kohn kinetic energy and the forces

Arguments:
POINTER
:: qs_env ...
POINTER
:: ks_matrix(:) ...
LOGICAL,
INTENT(in),
OPTIONAL
:: gapw ...
LOGICAL,
INTENT(in),
OPTIONAL
:: gapw_xc ...
REAL(dp),
INTENT(out)
:: ekin_mol ...
LOGICAL
:: calc_force ...