Routines for image charge calculation within QM/MM

source: qmmm_image_charge.FLoading...

Add potential of metal (image charge pot) to Hartree Potential

determines coefficients by solving image_matrix*coeff=-pot_const by Gaussian elimination or in an iterative fashion and calculates image/metal potential with these coefficients

calculate image matrix T depending on constraints on image atoms in case coefficients are estimated not iteratively

calculates the image forces on the MM atoms

Print image coefficients

Add potential of metal (image charge pot) to Hartree Potential

TYPE(pw_p_type), |
INTENT(inout) |
:: | v_hartree | Hartree potential (in real space) | |

TYPE(pw_p_type), |
INTENT(in) |
:: | v_metal | potential generated by rho_metal (in real space) | |

TYPE(qs_environment_type), |
POINTER |
:: | qs_env | qs environment |

determines coefficients by solving image_matrix*coeff=-pot_const by Gaussian elimination or in an iterative fashion and calculates image/metal potential with these coefficients

TYPE(pw_p_type), |
INTENT(in) |
:: | v_hartree_rspace | Hartree potential in real space | |

TYPE(pw_p_type), |
INTENT(in) |
:: | rho_hartree_gspace | Kohn Sham density in reciprocal space | |

TYPE(qs_energy_type), |
POINTER |
:: | energy | structure where energies are stored | |

TYPE(qmmm_env_qm_type), |
POINTER |
:: | qmmm_env | qmmm environment | |

TYPE(qs_environment_type), |
POINTER |
:: | qs_env | qs environment |

calculate image matrix T depending on constraints on image atoms in case coefficients are estimated not iteratively

TYPE(qs_environment_type), |
POINTER |
:: | qs_env | qs environment | |

TYPE(qmmm_env_qm_type), |
POINTER |
:: | qmmm_env | qmmm environment |

calculates the image forces on the MM atoms

TYPE(pw_p_type), |
INTENT(in) |
:: | potential | any potential, in this case: Hartree potential | |

REAL(dp), |
POINTER |
:: | coeff(:) | expansion coefficients of the image charge density, i.e. rho_metal=sum_a c_a*g_a | |

REAL(dp), |
POINTER |
:: | forces(:,:) | structure storing the force contribution of the image charges for the metal (MM) atoms | |

TYPE(qmmm_env_qm_type), |
POINTER |
:: | qmmm_env | qmmm environment | |

TYPE(qs_environment_type), |
POINTER |
:: | qs_env | qs environment |

Print image coefficients

REAL(dp), |
POINTER |
:: | image_coeff(:) | expansion coefficients of the image charge density | |

TYPE(qs_environment_type), |
POINTER |
:: | qs_env | qs environment |