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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. More...
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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(). More...
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