semi_empirical_par_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
interface	semi_empirical_par_utils::amn_l

Modules
module	semi_empirical_par_utils
	Utilities to post-process semi-empirical parameters.

Functions/Subroutines
subroutine, public	semi_empirical_par_utils::valence_electrons (sep, extended_basis_set)
	Gives back the number of valence electrons for element z and also the number of atomic orbitals for that specific element.
integer function, public	semi_empirical_par_utils::get_se_basis (sep, l)
	Gives back the number of basis function for each l.
subroutine, public	semi_empirical_par_utils::convert_param_to_cp2k (sep)
	Converts parameter units to internal.
subroutine, public	semi_empirical_par_utils::calpar (z, sep)
	Calculates missing parameters.
subroutine, public	semi_empirical_par_utils::setup_1c_2el_int (sep)
	Fills the 1 center 2 electron integrals for the construction of the one-electron fock matrix.