Documentation for module mixed_cdft_methods

Methods for mixed CDFT calculations

source: mixed_cdft_methods.F
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public Subroutines/Functions:

Driver routine to handle the build of CDFT weight/gradient in parallel and serial modes
ET coupling adapted to mixed calculations
Initialize a mixed CDFT calculation (currently only relevant with Becke constraint)

SUBROUTINEmixed_cdft_build_weight(force_env, calculate_forces, iforce_eval)

Driver routine to handle the build of CDFT weight/gradient in parallel and serial modes

Arguments:
POINTER
:: force_env the force_env that holds the CDFT states
LOGICAL,
INTENT(in)
:: calculate_forces if forces should be calculated
INTEGER,
INTENT(in),
OPTIONAL
:: iforce_eval index of the currently active CDFT state (serial mode only)

SUBROUTINEmixed_cdft_calculate_coupling(force_env)

ET coupling adapted to mixed calculations

Arguments:
POINTER
:: force_env the force_env that holds the CDFT states

SUBROUTINEmixed_cdft_init(force_env, calculate_forces)

Initialize a mixed CDFT calculation (currently only relevant with Becke constraint)

Arguments:
POINTER
:: force_env the force_env that holds the CDFT states
LOGICAL,
INTENT(in)
:: calculate_forces determines if forces should be calculted