pao_potentials.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	pao_potentials::pao_guess_initial_potential (qs_env, iatom, block_v)
	Makes an educated guess for the initial potential based on positions of neighboring atoms.
subroutine, public	pao_potentials::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().