xc_oep.F90 File Reference

Go to the source code of this file.

Modules
module	xc_oep_oct_m

Data Types
type	xc_oep_oct_m::xc_oep_t

Functions/Subroutines
subroutine, public	xc_oep_oct_m::xc_oep_init (oep, namespace, gr, st, mc, space, oep_type)
subroutine, public	xc_oep_oct_m::xc_oep_end (oep)
subroutine, public	xc_oep_oct_m::xc_oep_write_info (oep, iunit, namespace)
subroutine, public	xc_oep_oct_m::xc_oep_spinfactor (oep, nspin)
	A couple of auxiliary functions for oep. More...
subroutine, public	xc_oep_oct_m::xc_oep_analyzeeigen (oep, st, is)
subroutine	xc_oep_oct_m::xc_kli_pauli_solve (mesh, st, oep)
	Explicit solution of the KLI equation for Pauli spinors. More...
subroutine	xc_oep_oct_m::get_rotation_matrix (dens, alpha, betar, betai)
subroutine	xc_oep_oct_m::rotate_to_local (mat, alpha, betar, betai, alpha2, beta2, rot_mat)
subroutine	xc_oep_oct_m::rotate_to_global (mat, alpha, betar, betai, alpha2, beta2, rot_mat)
subroutine	xc_oep_oct_m::oep_sic_pauli (xcs, gr, psolver, namespace, space, rcell_volume, st, kpoints, oep, ex, ec)
	This routine calculates the SIC functional for the spinor case. More...
subroutine	xc_oep_oct_m::dxc_kli_solve (space, mesh, st, oep, rcell_volume)
	This routine solves the KLI approximation to the OEP equation. More...
integer pure function	get_state_index (ist)
subroutine	xc_oep_oct_m::doep_sic (xcs, gr, psolver, namespace, space, rcell_volume, st, kpoints, is, oep, ex, ec)
	This routine calculates the SIC exchange functional. More...
subroutine, public	xc_oep_oct_m::dxc_oep_calc (oep, namespace, xcs, gr, hm, st, space, rcell_volume, ex, ec, vxc)
	This file handles the evaluation of the OEP potential, in the KLI or full OEP as described in S. Kuemmel and J. Perdew, PRL 90, 043004 (2003) More...
subroutine	xc_oep_oct_m::dxc_oep_solve (namespace, mesh, hm, st, is, vxc, oep)
	This routine follows closely the one of PRB 68, 035103 (2003) Below we refer to the equation number of this paper. More...
subroutine, public	xc_oep_oct_m::dxc_oep_mix (oep, mesh, ss, rho, is)
	A routine that takes care of mixing the potential. More...
subroutine	xc_oep_oct_m::zxc_kli_solve (space, mesh, st, oep, rcell_volume)
	This routine solves the KLI approximation to the OEP equation. More...
subroutine	xc_oep_oct_m::zoep_sic (xcs, gr, psolver, namespace, space, rcell_volume, st, kpoints, is, oep, ex, ec)
	This routine calculates the SIC exchange functional. More...
subroutine, public	xc_oep_oct_m::zxc_oep_calc (oep, namespace, xcs, gr, hm, st, space, rcell_volume, ex, ec, vxc)
	This file handles the evaluation of the OEP potential, in the KLI or full OEP as described in S. Kuemmel and J. Perdew, PRL 90, 043004 (2003) More...
subroutine	xc_oep_oct_m::zxc_oep_solve (namespace, mesh, hm, st, is, vxc, oep)
	This routine follows closely the one of PRB 68, 035103 (2003) Below we refer to the equation number of this paper. More...
subroutine, public	xc_oep_oct_m::zxc_oep_mix (oep, mesh, ss, rho, is)
	A routine that takes care of mixing the potential. More...

Variables
integer, parameter, public	xc_oep_oct_m::oep_level_none = 1
	the OEP levels More...
integer, parameter, public	xc_oep_oct_m::oep_level_kli = 3
integer, parameter, public	xc_oep_oct_m::oep_level_full = 5
integer, parameter, public	xc_oep_oct_m::oep_mixing_scheme_const = 1
	Mixing schemes. More...
integer, parameter, public	xc_oep_oct_m::oep_mixing_scheme_bb = 2
integer, parameter, public	xc_oep_oct_m::oep_mixing_scheme_dens = 3
integer, parameter, public	xc_oep_oct_m::oep_type_exx = 1
	The different types of OEP that we can work with. More...
integer, parameter, public	xc_oep_oct_m::oep_type_mgga = 2
integer, parameter, public	xc_oep_oct_m::oep_type_sic = 3
integer, parameter, public	xc_oep_oct_m::oep_type_photons = 4

Function/Subroutine Documentation

get_state_index()

integer pure function get_state_index ( integer, intent(in)  ist )

private

Definition at line 1278 of file xc_oep.F90.