semi_empirical_mpole_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	semi_empirical_mpole_methods
	Setup and Methods for semi-empirical multipole types.

Functions/Subroutines
subroutine, public	semi_empirical_mpole_methods::semi_empirical_mpole_p_setup (mpoles, se_parameter, method)
	Setup semi-empirical mpole type This function setup for each semi-empirical type a structure containing the multipolar expansion for all possible combination on-site of atomic orbitals ( \mu \nu |.
subroutine, public	semi_empirical_mpole_methods::quadrupole_sph_to_cart (qcart, qsph)
	Transforms the quadrupole components from sphericals to cartesians.
subroutine, public	semi_empirical_mpole_methods::nddo_mpole_setup (nddo_mpole, natom)
	Setup NDDO multipole type.