Documentation for module qs_cdft_utils

Utility subroutines for CDFT calculations

source: qs_cdft_utils.F
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public Subroutines/Functions:

Initializes the Becke constraint environment
SUBROUTINE
hfun_scale (fout, fun1, fun2, divide)
Calculate fout = fun1/fun2 or fout = fun1*fun2
reads the input parameters needed for evaluating a becke weight population constraint
reads the input parameters needed for CDFT with OT

SUBROUTINEbecke_constraint_init(qs_env)

Initializes the Becke constraint environment

Arguments:
POINTER
:: qs_env the qs_env where to build the constraint

SUBROUTINEhfun_scale(fout, fun1, fun2, divide)

Calculate fout = fun1/fun2 or fout = fun1*fun2

Arguments:
REAL(dp),
INTENT(out)
:: fout(:,:,:) the output 3D potential
REAL(dp),
INTENT(in)
:: fun1(:,:,:) the first input 3D potential
REAL(dp),
INTENT(in)
:: fun2(:,:,:) the second input 3D potential
LOGICAL,
INTENT(in)
:: divide logical that decides whether to divide or multiply the input potentials

SUBROUTINEread_becke_section(qs_control, becke_section)

reads the input parameters needed for evaluating a becke weight population constraint

Arguments:
INTENT(inout)
:: qs_control the qs_control which holds the Becke control type
POINTER
:: becke_section the input section containing Becke constraint information

SUBROUTINEread_cdft_control_section(qs_control, cdft_control_section)

reads the input parameters needed for CDFT with OT

Arguments:
INTENT(inout)
:: qs_control the qs_control which holds the CDFT control type
POINTER
:: cdft_control_section the input section for CDFT