semi_empirical_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	semi_empirical_types::semi_empirical_type
	Semi-empirical type. More...
type	semi_empirical_types::semi_empirical_p_type
type	semi_empirical_types::rotmat_type
	Rotation Matrix Type. More...
type	semi_empirical_types::se_int_control_type
type	semi_empirical_types::se_int_screen_type
	Store the value of the tapering function and possibly its derivative for screened integrals. More...
type	semi_empirical_types::se_taper_type
	Taper type use in semi-empirical calculations. More...

Modules
module	semi_empirical_types
	Definition of the semi empirical parameter types.

Functions/Subroutines
subroutine, public	semi_empirical_types::semi_empirical_create (sep)
	Allocate semi-empirical type.
subroutine, public	semi_empirical_types::semi_empirical_release (sep)
	Deallocate the semi-empirical type.
subroutine, public	semi_empirical_types::get_se_param (sep, name, typ, defined, z, zeff, natorb, eheat, beta, sto_exponents, uss, upp, udd, uff, alp, eisol, gss, gsp, gpp, gp2, acoul, nr, de, ass, asp, app, hsp, gsd, gpd, gdd, ppddg, dpddg, ngauss)
	Get info from the semi-empirical type.
subroutine, public	semi_empirical_types::rotmat_create (rotmat)
	Creates rotmat type.
subroutine, public	semi_empirical_types::rotmat_release (rotmat)
	Releases rotmat type.
subroutine, public	semi_empirical_types::setup_se_int_control_type (se_int_control, shortrange, do_ewald_r3, do_ewald_gks, integral_screening, max_multipole, pc_coulomb_int)
	Setup the Semiempirical integral control type.
subroutine, public	semi_empirical_types::se_taper_create (se_taper, integral_screening, do_ewald, taper_cou, range_cou, taper_exc, range_exc, taper_scr, range_scr, taper_lrc, range_lrc)
	Creates the taper type used in SE calculations.
subroutine, public	semi_empirical_types::se_taper_release (se_taper)
	Releases the taper type used in SE calculations.
subroutine, public	semi_empirical_types::write_se_param (sep, subsys_section)
	Writes the semi-empirical type.