qs_interactions.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_interactions
	Calculate the interaction radii for the operator matrix calculation.

Functions/Subroutines
subroutine, public	qs_interactions::init_interaction_radii (qs_control, qs_kind_set)
	Initialize all the atomic kind radii for a given threshold value.
subroutine, public	qs_interactions::init_interaction_radii_orb_basis (orb_basis_set, eps_pgf_orb, eps_pgf_short)
	...
subroutine, public	qs_interactions::init_se_nlradius (se_control, atomic_kind_set, qs_kind_set, subsys_section)
	...
subroutine, public	qs_interactions::write_core_charge_radii (atomic_kind_set, qs_kind_set, subsys_section)
	Write the radii of the core charge distributions to the output unit.
subroutine, public	qs_interactions::write_pgf_orb_radii (basis, atomic_kind_set, qs_kind_set, subsys_section)
	Write the orbital basis function radii to the output unit.
subroutine, public	qs_interactions::write_ppl_radii (atomic_kind_set, qs_kind_set, subsys_section)
	Write the radii of the exponential functions of the Goedecker pseudopotential (GTH, local part) to the logical unit number "output_unit".
subroutine, public	qs_interactions::write_ppnl_radii (atomic_kind_set, qs_kind_set, subsys_section)
	Write the radii of the projector functions of the Goedecker pseudopotential (GTH, non-local part) to the logical unit number "output_unit".
subroutine, public	qs_interactions::write_paw_radii (atomic_kind_set, qs_kind_set, subsys_section)
	Write the radii of the one center projector.