Subroutines for building CDFT constraints

source: qs_cdft_methods.FLoading...

Driver routine for calculating a Becke constraint

calculates a Gaussian Hirshfeld constraint

Driver routine for calculating a Becke constraint

TYPE(qs_environment_type), |
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 |

calculates a Gaussian Hirshfeld constraint

TYPE(qs_environment_type), |
POINTER |
:: | qs_env | the qs_env where to build the constraint | |

TYPE(cdft_control_type) |
:: | 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 |