Documentation for module qs_cdft_methods

Subroutines for building CDFT constraints

source: qs_cdft_methods.F
Loading...

public Subroutines/Functions:

Driver routine for calculating a Becke constraint
calculates a Gaussian Hirshfeld constraint

SUBROUTINEbecke_constraint(qs_env, calc_pot, calculate_forces)

Driver routine for calculating a Becke constraint

Arguments:
POINTER
:: qs_env the qs_env where to build the constraint
LOGICAL
:: calc_pot if the potential needs to be recalculated or just integrated
LOGICAL
:: calculate_forces logical if potential has to be calculated or only_energy

SUBROUTINEhirshfeld_constraint(qs_env, cdft_control, calc_pot, calculate_forces)

calculates a Gaussian Hirshfeld constraint

Arguments:
POINTER
:: qs_env the qs_env where to build the constraint
:: cdft_control the container for constraint related structures
LOGICAL
:: calc_pot if the constraint potential should be rebuilt or just integrated
LOGICAL
:: calculate_forces logical if potential has to be calculated or only_energy