semi_empirical_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	semi_empirical_utils
	Working with the semi empirical parameter types.

Functions/Subroutines
subroutine, public	semi_empirical_utils::se_cutoff_compatible (se_control, se_section, cell, output_unit)
	Reset cutoffs trying to be somehow a bit smarter.
subroutine, public	semi_empirical_utils::initialize_se_taper (se_taper, coulomb, exchange, lr_corr)
	Initializes the semi-empirical taper for a chunk calculation.
subroutine, public	semi_empirical_utils::finalize_se_taper (se_taper)
	Finalizes the semi-empirical taper for a chunk calculation.
subroutine, public	semi_empirical_utils::init_se_param (sep, orb_basis_set, ngauss)
	Initialize semi_empirical type.
subroutine, public	semi_empirical_utils::se_param_set_default (sep, z, method)
	Initialize parameter for a semi_empirival type.
integer function, public	semi_empirical_utils::get_se_type (se_method)
	Gives back the unique semi_empirical METHOD type.