Methods for mixed CDFT calculations

source: mixed_cdft_methods.FLoading...

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

Driver routine to calculate the electronic coupling(s) between CDFT states.

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

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

TYPE(force_env_type), |
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) |

Driver routine to calculate the electronic coupling(s) between CDFT states.

TYPE(force_env_type), |
POINTER |
:: | force_env | the force_env that holds the CDFT states |

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

TYPE(force_env_type), |
POINTER |
:: | force_env | the force_env that holds the CDFT states | |

LOGICAL, |
INTENT(in) |
:: | calculate_forces | determines if forces should be calculated |