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source: qs_ks_qmmm_types.FLoading...

calculation environement to calculate the ks_qmmm matrix, holds the QM/MM potential and all the needed variables to compute the QM/MM electrostatic 1-electron ks matrix assumes that the core hamiltonian and energy are up to date. v_metal_rspace is the potential at the metal sites within the image charge approach

releases the ks_qmmm_env (see doc/ReferenceCounting.html)

retains the given ks_environment

calculation environement to calculate the ks_qmmm matrix, holds the QM/MM potential and all the needed variables to compute the QM/MM electrostatic 1-electron ks matrix assumes that the core hamiltonian and energy are up to date. v_metal_rspace is the potential at the metal sites within the image charge approach

INTEGER |
:: | n_evals | ... | |

INTEGER |
:: | id_nr | ... | |

INTEGER |
:: | ref_count | ... | |

REAL(dp) |
:: | pc_ener | ... | |

TYPE(pw_env_type), |
POINTER | :: | pw_env | ... |

TYPE(pw_p_type) |
:: | v_qmmm_rspace | ... | |

TYPE(pw_p_type) |
:: | v_metal_rspace | ... | |

TYPE(cube_info_type), |
DIMENSION(:), POINTER | :: | cube_info | ... |

TYPE(dbcsr_p_type), |
DIMENSION(:), POINTER | :: | matrix_h | ... |

releases the ks_qmmm_env (see doc/ReferenceCounting.html)

TYPE(qs_ks_qmmm_env_type), |
POINTER |
:: | ks_qmmm_env | the ks_qmmm_env to be released |

retains the given ks_environment

TYPE(qs_ks_qmmm_env_type), |
POINTER |
:: | ks_qmmm_env | the KohnSham QM/MM environment to retain |