Factory routines for potentials used e.g. by pao_param_exp and pao_ml

source: pao_potentials.FLoading...

SUBROUTINE

pao_calc_gaussian (basis_set, block_v, block_d, rab, lpot, beta, weight, min_shell, max_shell, min_l, max_l)Calculates potential term of the form r**lpot * Exp(-beta*r**2) One needs to call init_orbital_pointers(lpot) before calling pao_calc_gaussian().

Makes an educated guess for the intial potential based on positions of neighboring atoms

Calculates potential term of the form r**lpot * Exp(-beta*r**2) One needs to call init_orbital_pointers(lpot) before calling pao_calc_gaussian().

TYPE(gto_basis_set_type), |
POINTER |
:: | basis_set | ... | |

REAL(dp), |
INTENT(out), |
OPTIONAL |
:: | block_v(:,:) | potential term that is returned |

REAL(dp), |
INTENT(out), |
OPTIONAL |
:: | block_d(:,:,:) | derivative of potential term wrt to Rab |

REAL(dp) |
:: | rab(3) | ... | ||

INTEGER, |
INTENT(in) |
:: | lpot | polynomial prefactor, r**lpot | |

REAL(dp), |
INTENT(in) |
:: | beta | exponent of the Gaussian | |

REAL(dp), |
INTENT(in) |
:: | weight | ... | |

INTEGER, |
INTENT(in), |
OPTIONAL |
:: | min_shell | ... |

INTEGER, |
INTENT(in), |
OPTIONAL |
:: | max_shell | ... |

INTEGER, |
INTENT(in), |
OPTIONAL |
:: | min_l | ... |

INTEGER, |
INTENT(in), |
OPTIONAL |
:: | max_l | ... |

Makes an educated guess for the intial potential based on positions of neighboring atoms

TYPE(qs_environment_type), |
POINTER |
:: | qs_env | ... | |

INTEGER, |
INTENT(in) |
:: | iatom | ... | |

REAL(dp), |
INTENT(out) |
:: | block_v(:,:) | ... |