Data Types
type	xc_oep_t

Functions/Subroutines
subroutine, public	xc_oep_init (oep, namespace, gr, st, mc, space, oep_type)

subroutine, public	xc_oep_end (oep)

subroutine, public	xc_oep_write_info (oep, iunit, namespace)

subroutine, public	xc_oep_spinfactor (oep, nspin)
	A couple of auxiliary functions for oep. More...

subroutine, public	xc_oep_analyzeeigen (oep, st, is)

subroutine, public	xc_oep_mix (oep, mesh, ss, rho, is)
	A routine that takes care of mixing the potential. More...

subroutine	xc_kli_pauli_solve (mesh, st, oep)
	Explicit solution of the KLI equation for Pauli spinors. More...

subroutine	get_rotation_matrix (dens, alpha, betar, betai)

subroutine	rotate_to_local (mat, alpha, betar, betai, alpha2, beta2, rot_mat)

subroutine	rotate_to_global (mat, alpha, betar, betai, alpha2, beta2, rot_mat)

subroutine	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	dxc_kli_solve (space, mesh, st, oep, rcell_volume)
	This routine solves the KLI approximation to the OEP equation. More...

subroutine	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	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	dxc_oep_solve (namespace, space, mesh, hm, st, is, rcell_volume, 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	zxc_kli_solve (space, mesh, st, oep, rcell_volume)
	This routine solves the KLI approximation to the OEP equation. More...

subroutine	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	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	zxc_oep_solve (namespace, space, mesh, hm, st, is, rcell_volume, vxc, oep)
	This routine follows closely the one of PRB 68, 035103 (2003) Below we refer to the equation number of this paper. More...

Variables
integer, parameter, public	oep_level_none = 1
	the OEP levels More...

integer, parameter, public	oep_level_kli = 3

integer, parameter, public	oep_level_full = 5

integer, parameter, public	oep_mixing_scheme_const = 1
	Mixing schemes. More...

integer, parameter, public	oep_mixing_scheme_bb = 2

integer, parameter, public	oep_mixing_scheme_dens = 3

integer, parameter, public	oep_type_exx = 1
	The different types of OEP that we can work with. More...

integer, parameter, public	oep_type_mgga = 2

integer, parameter, public	oep_type_sic = 3

integer, parameter, public	oep_type_photons = 4

Function/Subroutine Documentation

◆ xc_oep_init()

subroutine, public xc_oep_oct_m::xc_oep_init	(	type(xc_oep_t), intent(inout)	oep,
		type(namespace_t), intent(in)	namespace,
		type(grid_t), intent(inout)	gr,
		type(states_elec_t), intent(in)	st,
		type(multicomm_t), intent(in)	mc,
		class(space_t), intent(in)	space,
		integer, intent(in)	oep_type
	)

Definition at line 217 of file xc_oep.F90.

◆ xc_oep_end()

subroutine, public xc_oep_oct_m::xc_oep_end ( class(xc_oep_t), intent(inout) oep )

Definition at line 356 of file xc_oep.F90.

◆ xc_oep_write_info()

subroutine, public xc_oep_oct_m::xc_oep_write_info	(	type(xc_oep_t), intent(in)	oep,
		integer, intent(in), optional	iunit,
		type(namespace_t), intent(in), optional	namespace
	)

Definition at line 378 of file xc_oep.F90.

◆ xc_oep_spinfactor()

subroutine, public xc_oep_oct_m::xc_oep_spinfactor	(	class(xc_oep_t), intent(inout)	oep,
		integer, intent(in)	nspin
	)

A couple of auxiliary functions for oep.

Definition at line 396 of file xc_oep.F90.

◆ xc_oep_analyzeeigen()

subroutine, public xc_oep_oct_m::xc_oep_analyzeeigen	(	class(xc_oep_t), intent(inout)	oep,
		type(states_elec_t), intent(in)	st,
		integer, intent(in)	is
	)

Parameters

[in] is spin/k-point index

Definition at line 418 of file xc_oep.F90.

◆ xc_oep_mix()

subroutine, public xc_oep_oct_m::xc_oep_mix	(	class(xc_oep_t), intent(inout)	oep,
		type(mesh_t), intent(in)	mesh,
		real(real64), dimension(:), intent(in), contiguous	ss,
		real(real64), dimension(:), intent(in), contiguous	rho,
		integer, intent(in)	is
	)

A routine that takes care of mixing the potential.

Definition at line 471 of file xc_oep.F90.

◆ xc_kli_pauli_solve()

subroutine xc_oep_oct_m::xc_kli_pauli_solve	(	class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(xc_oep_t), intent(inout)	oep
	)

private

Explicit solution of the KLI equation for Pauli spinors.

More precisely, this implements the explicit solution of Eq. F12 of Tancogne-Dejean et al., PRB 107, 165111 (2023).

Definition at line 553 of file xc_oep.F90.

◆ get_rotation_matrix()

subroutine xc_oep_oct_m::get_rotation_matrix	(	real(real64), dimension(:), intent(in)	dens,
		real(real64), intent(out)	alpha,
		real(real64), intent(out)	betar,
		real(real64), intent(out)	betai
	)

private

Definition at line 869 of file xc_oep.F90.

◆ rotate_to_local()

subroutine xc_oep_oct_m::rotate_to_local	(	real(real64), dimension(:), intent(in)	mat,
		real(real64), intent(in)	alpha,
		real(real64), intent(in)	betar,
		real(real64), intent(in)	betai,
		real(real64), intent(in)	alpha2,
		real(real64), intent(in)	beta2,
		real(real64), dimension(:), intent(out), contiguous	rot_mat
	)

private

Definition at line 906 of file xc_oep.F90.

◆ rotate_to_global()

subroutine xc_oep_oct_m::rotate_to_global	(	real(real64), dimension(:), intent(in), contiguous	mat,
		real(real64), intent(in)	alpha,
		real(real64), intent(in)	betar,
		real(real64), intent(in)	betai,
		real(real64), intent(in)	alpha2,
		real(real64), intent(in)	beta2,
		real(real64), dimension(:), intent(out), contiguous	rot_mat
	)

private

Definition at line 924 of file xc_oep.F90.

◆ oep_sic_pauli()

subroutine xc_oep_oct_m::oep_sic_pauli	(	type(xc_t), intent(inout)	xcs,
		type(grid_t), intent(in)	gr,
		type(poisson_t), intent(in)	psolver,
		type(namespace_t), intent(in)	namespace,
		type(space_t), intent(in)	space,
		real(real64), intent(in)	rcell_volume,
		type(states_elec_t), intent(inout)	st,
		type(kpoints_t), intent(in)	kpoints,
		type(xc_oep_t), intent(inout)	oep,
		real(real64), intent(inout)	ex,
		real(real64), intent(inout)	ec
	)

private

This routine calculates the SIC functional for the spinor case.

Definition at line 961 of file xc_oep.F90.

◆ dxc_kli_solve()

subroutine xc_oep_oct_m::dxc_kli_solve	(	class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(xc_oep_t), intent(inout)	oep,
		real(real64), intent(in)	rcell_volume
	)

private

This routine solves the KLI approximation to the OEP equation.

This implements the direct solution of the KLI equation.

Definition at line 1139 of file xc_oep.F90.

◆ doep_sic()

subroutine xc_oep_oct_m::doep_sic	(	type(xc_t), intent(inout)	xcs,
		type(grid_t), intent(in)	gr,
		type(poisson_t), intent(in)	psolver,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		real(real64), intent(in)	rcell_volume,
		type(states_elec_t), intent(inout)	st,
		type(kpoints_t), intent(in)	kpoints,
		integer, intent(in)	is,
		type(xc_oep_t), intent(inout)	oep,
		real(real64), intent(inout)	ex,
		real(real64), intent(inout)	ec
	)

private

This routine calculates the SIC exchange functional.

Definition at line 1410 of file xc_oep.F90.

◆ dxc_oep_calc()

subroutine, public xc_oep_oct_m::dxc_oep_calc	(	type(xc_oep_t), intent(inout)	oep,
		type(namespace_t), intent(in)	namespace,
		type(xc_t), intent(inout)	xcs,
		type(grid_t), intent(in)	gr,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(states_elec_t), intent(inout), target	st,
		class(space_t), intent(in)	space,
		real(real64), intent(in)	rcell_volume,
		real(real64), intent(inout)	ex,
		real(real64), intent(inout)	ec,
		real(real64), dimension(:,:), intent(inout), optional, contiguous	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)

This file has to be outside the module xc, for it requires the Hpsi. This is why it needs the xc_functional module. I prefer to put it here since the rest of the Hamiltonian module does not know about the gory details of how xc is defined and calculated.

Parameters

[in,out] vxc vxc(meshnp, stdnspin)

Definition at line 1535 of file xc_oep.F90.

◆ dxc_oep_solve()

subroutine xc_oep_oct_m::dxc_oep_solve	(	type(namespace_t), intent(in)	namespace,
		type(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(states_elec_t), intent(in)	st,
		integer, intent(in)	is,
		real(real64), intent(in)	rcell_volume,
		real(real64), dimension(:), intent(inout), contiguous	vxc,
		type(xc_oep_t), intent(inout)	oep
	)

private

This routine follows closely the one of PRB 68, 035103 (2003) Below we refer to the equation number of this paper.

Parameters

[in,out] vxc (meshnp, given for the spin is)

Definition at line 1729 of file xc_oep.F90.

◆ zxc_kli_solve()

subroutine xc_oep_oct_m::zxc_kli_solve	(	class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(xc_oep_t), intent(inout)	oep,
		real(real64), intent(in)	rcell_volume
	)

private

This routine solves the KLI approximation to the OEP equation.

This implements the direct solution of the KLI equation.

Definition at line 2015 of file xc_oep.F90.

◆ zoep_sic()

subroutine xc_oep_oct_m::zoep_sic	(	type(xc_t), intent(inout)	xcs,
		type(grid_t), intent(in)	gr,
		type(poisson_t), intent(in)	psolver,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		real(real64), intent(in)	rcell_volume,
		type(states_elec_t), intent(inout)	st,
		type(kpoints_t), intent(in)	kpoints,
		integer, intent(in)	is,
		type(xc_oep_t), intent(inout)	oep,
		real(real64), intent(inout)	ex,
		real(real64), intent(inout)	ec
	)

private

This routine calculates the SIC exchange functional.

Definition at line 2286 of file xc_oep.F90.

◆ zxc_oep_calc()

subroutine, public xc_oep_oct_m::zxc_oep_calc	(	type(xc_oep_t), intent(inout)	oep,
		type(namespace_t), intent(in)	namespace,
		type(xc_t), intent(inout)	xcs,
		type(grid_t), intent(in)	gr,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(states_elec_t), intent(inout), target	st,
		class(space_t), intent(in)	space,
		real(real64), intent(in)	rcell_volume,
		real(real64), intent(inout)	ex,
		real(real64), intent(inout)	ec,
		real(real64), dimension(:,:), intent(inout), optional, contiguous	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)

This file has to be outside the module xc, for it requires the Hpsi. This is why it needs the xc_functional module. I prefer to put it here since the rest of the Hamiltonian module does not know about the gory details of how xc is defined and calculated.

Parameters

[in,out] vxc vxc(meshnp, stdnspin)

Definition at line 2411 of file xc_oep.F90.

◆ zxc_oep_solve()

subroutine xc_oep_oct_m::zxc_oep_solve	(	type(namespace_t), intent(in)	namespace,
		type(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(states_elec_t), intent(in)	st,
		integer, intent(in)	is,
		real(real64), intent(in)	rcell_volume,
		real(real64), dimension(:), intent(inout), contiguous	vxc,
		type(xc_oep_t), intent(inout)	oep
	)

private

This routine follows closely the one of PRB 68, 035103 (2003) Below we refer to the equation number of this paper.

Parameters

[in,out] vxc (meshnp, given for the spin is)

Definition at line 2605 of file xc_oep.F90.

Variable Documentation

◆ oep_level_none

integer, parameter, public xc_oep_oct_m::oep_level_none = 1

the OEP levels

Definition at line 173 of file xc_oep.F90.

◆ oep_level_kli

integer, parameter, public xc_oep_oct_m::oep_level_kli = 3

Definition at line 173 of file xc_oep.F90.

◆ oep_level_full

integer, parameter, public xc_oep_oct_m::oep_level_full = 5

Definition at line 173 of file xc_oep.F90.

◆ oep_mixing_scheme_const

integer, parameter, public xc_oep_oct_m::oep_mixing_scheme_const = 1

Mixing schemes.

Definition at line 179 of file xc_oep.F90.

◆ oep_mixing_scheme_bb

integer, parameter, public xc_oep_oct_m::oep_mixing_scheme_bb = 2

Definition at line 179 of file xc_oep.F90.

◆ oep_mixing_scheme_dens

integer, parameter, public xc_oep_oct_m::oep_mixing_scheme_dens = 3

Definition at line 179 of file xc_oep.F90.

◆ oep_type_exx

integer, parameter, public xc_oep_oct_m::oep_type_exx = 1

The different types of OEP that we can work with.

Definition at line 185 of file xc_oep.F90.

◆ oep_type_mgga

integer, parameter, public xc_oep_oct_m::oep_type_mgga = 2

Definition at line 185 of file xc_oep.F90.

◆ oep_type_sic

integer, parameter, public xc_oep_oct_m::oep_type_sic = 3

Definition at line 185 of file xc_oep.F90.

◆ oep_type_photons

integer, parameter, public xc_oep_oct_m::oep_type_photons = 4

Definition at line 185 of file xc_oep.F90.

Data Types

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ xc_oep_init()

◆ xc_oep_end()

◆ xc_oep_write_info()

◆ xc_oep_spinfactor()

◆ xc_oep_analyzeeigen()

◆ xc_oep_mix()

◆ xc_kli_pauli_solve()

◆ get_rotation_matrix()

◆ rotate_to_local()

◆ rotate_to_global()

◆ oep_sic_pauli()

◆ dxc_kli_solve()

◆ doep_sic()

◆ dxc_oep_calc()

◆ dxc_oep_solve()

◆ zxc_kli_solve()

◆ zoep_sic()

◆ zxc_oep_calc()

◆ zxc_oep_solve()

Variable Documentation

◆ oep_level_none

◆ oep_level_kli

◆ oep_level_full

◆ oep_mixing_scheme_const

◆ oep_mixing_scheme_bb

◆ oep_mixing_scheme_dens

◆ oep_type_exx

◆ oep_type_mgga

◆ oep_type_sic

◆ oep_type_photons