Data Types
type	xc_functional_t

Functions/Subroutines
subroutine, public	xc_functional_init (functl, namespace, id, ndim, nel, spin_channels)

subroutine, public	xc_functional_end (functl)

subroutine, public	xc_functional_write_info (functl, iunit, namespace)
	Write functional information. More...

integer function, public	xc_get_default_functional (dim, pseudo_x_functional, pseudo_c_functional)
	Returns the default functional given the one parsed from the pseudopotentials and the space dimensions. More...

subroutine	xc_check_dimension (functl, ndim, namespace)
	Check that the selected functional is compatible with the space dimension. More...

logical function, public	xc_functional_is_not_size_consistent (functl, namespace)
	Does the functional depend on the number of electrons or not. More...

logical pure function, public	xc_functional_is_energy_functional (functl)

Variables
integer, parameter, public	xc_oep_x = 901
	Exact exchange. More...

integer, parameter, public	xc_oep_x_slater = 902
	Slater approximation to the exact exchange. More...

integer, parameter, public	xc_oep_x_fbe = 903
	Exchange approximation based on the force balance equation. More...

integer, parameter, public	xc_ks_inversion = 904
	inversion of Kohn-Sham potential More...

integer, parameter, public	xc_rdmft_xc_m = 905
	RDMFT Mueller functional. More...

integer, parameter, public	xc_oep_x_fbe_sl = 906
	Exchange approximation based on the force balance equation - Sturn-Liouville version. More...

integer, parameter, public	xc_lda_c_fbe = 907
	LDA correlation based ib the force-balance equation. More...

integer, parameter, public	xc_lda_c_fbe_sl = 908
	LDA correlation based ib the force-balance equation - Sturm-Liouville version. More...

integer, parameter, public	xc_half_hartree = 917
	half-Hartree exchange for two electrons (supports complex scaling) More...

integer, parameter, public	xc_vdw_c_vdwdf = 918
	vdw-df correlation from libvdwxc More...

integer, parameter, public	xc_vdw_c_vdwdf2 = 919
	vdw-df2 correlation from libvdwxc More...

integer, parameter, public	xc_vdw_c_vdwdfcx = 920
	vdw-df-cx correlation from libvdwxc More...

integer, parameter, public	xc_hyb_gga_xc_mvorb_hse06 = 921
	Density-based mixing parameter of HSE06. More...

integer, parameter, public	xc_hyb_gga_xc_mvorb_pbeh = 922
	Density-based mixing parameter of PBE0. More...

integer, parameter, public	xc_mgga_x_nc_br = 923
	Noncollinear version of the Becke-Roussel functional. More...

integer, parameter, public	xc_mgga_x_nc_br_1 = 924
	Noncollinear version of the Becke-Roussel functional, gamma=1. More...

integer, parameter, public	xc_mgga_c_nc_cs = 925
	Noncollinear version of the Colle-Salvetti correlation functional. More...

integer, parameter, public	xc_mgga_x_nc_br_explicit = 926
	Noncollinear version of the Becke-Roussel functionalwith an explicit inversion of x(y), gamma = 0.8. More...

integer, parameter, public	xc_family_ks_inversion = 1024
	declaring 'family' constants for 'functionals' not handled by libxc careful not to use a value defined in libxc for another family! More...

integer, parameter, public	xc_family_rdmft = 2048

integer, parameter, public	xc_family_libvdwxc = 4096

integer, parameter, public	xc_family_nc_lda = 8192

integer, parameter, public	xc_family_nc_mgga = 16384

integer, parameter, public	libxc_c_index = 1000

Function/Subroutine Documentation

◆ xc_functional_init()

subroutine, public xc_functional_oct_m::xc_functional_init	(	type(xc_functional_t), intent(inout)	functl,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	id,
		integer, intent(in)	ndim,
		real(real64), intent(in)	nel,
		integer, intent(in)	spin_channels
	)

Definition at line 1438 of file xc_functional.F90.

◆ xc_functional_end()

subroutine, public xc_functional_oct_m::xc_functional_end ( type(xc_functional_t), intent(inout) functl )

Definition at line 1651 of file xc_functional.F90.

◆ xc_functional_write_info()

subroutine, public xc_functional_oct_m::xc_functional_write_info	(	type(xc_functional_t), intent(in)	functl,
		integer, intent(in), optional	iunit,
		type(namespace_t), intent(in), optional	namespace
	)

Write functional information.

Definition at line 1673 of file xc_functional.F90.

◆ xc_get_default_functional()

integer function, public xc_functional_oct_m::xc_get_default_functional	(	integer, intent(in)	dim,
		integer, intent(in)	pseudo_x_functional,
		integer, intent(in)	pseudo_c_functional
	)

Returns the default functional given the one parsed from the pseudopotentials and the space dimensions.

Definition at line 1812 of file xc_functional.F90.

◆ xc_check_dimension()

subroutine xc_functional_oct_m::xc_check_dimension	(	type(xc_functional_t), intent(in)	functl,
		integer, intent(in)	ndim,
		type(namespace_t), intent(in)	namespace
	)

private

Check that the selected functional is compatible with the space dimension.

Definition at line 1854 of file xc_functional.F90.

◆ xc_functional_is_not_size_consistent()

logical function, public xc_functional_oct_m::xc_functional_is_not_size_consistent	(	type(xc_functional_t), intent(in)	functl,
		type(namespace_t), intent(in)	namespace
	)

Does the functional depend on the number of electrons or not.

Definition at line 1886 of file xc_functional.F90.

◆ xc_functional_is_energy_functional()

logical pure function, public xc_functional_oct_m::xc_functional_is_energy_functional ( type(xc_functional_t), intent(in) functl )

Definition at line 1918 of file xc_functional.F90.

Variable Documentation

◆ xc_oep_x

integer, parameter, public xc_functional_oct_m::xc_oep_x = 901

Exact exchange.

Definition at line 1388 of file xc_functional.F90.

◆ xc_oep_x_slater

integer, parameter, public xc_functional_oct_m::xc_oep_x_slater = 902

Slater approximation to the exact exchange.

Definition at line 1388 of file xc_functional.F90.

◆ xc_oep_x_fbe

integer, parameter, public xc_functional_oct_m::xc_oep_x_fbe = 903

Exchange approximation based on the force balance equation.

Definition at line 1388 of file xc_functional.F90.

◆ xc_ks_inversion

integer, parameter, public xc_functional_oct_m::xc_ks_inversion = 904

inversion of Kohn-Sham potential

Definition at line 1388 of file xc_functional.F90.

◆ xc_rdmft_xc_m

integer, parameter, public xc_functional_oct_m::xc_rdmft_xc_m = 905

RDMFT Mueller functional.

Definition at line 1388 of file xc_functional.F90.

◆ xc_oep_x_fbe_sl

integer, parameter, public xc_functional_oct_m::xc_oep_x_fbe_sl = 906

Exchange approximation based on the force balance equation - Sturn-Liouville version.

Definition at line 1388 of file xc_functional.F90.

◆ xc_lda_c_fbe

integer, parameter, public xc_functional_oct_m::xc_lda_c_fbe = 907

LDA correlation based ib the force-balance equation.

Definition at line 1388 of file xc_functional.F90.

◆ xc_lda_c_fbe_sl

integer, parameter, public xc_functional_oct_m::xc_lda_c_fbe_sl = 908

LDA correlation based ib the force-balance equation - Sturm-Liouville version.

Definition at line 1388 of file xc_functional.F90.

◆ xc_half_hartree

integer, parameter, public xc_functional_oct_m::xc_half_hartree = 917

half-Hartree exchange for two electrons (supports complex scaling)

Definition at line 1388 of file xc_functional.F90.

◆ xc_vdw_c_vdwdf

integer, parameter, public xc_functional_oct_m::xc_vdw_c_vdwdf = 918

vdw-df correlation from libvdwxc

Definition at line 1388 of file xc_functional.F90.

◆ xc_vdw_c_vdwdf2

integer, parameter, public xc_functional_oct_m::xc_vdw_c_vdwdf2 = 919

vdw-df2 correlation from libvdwxc

Definition at line 1388 of file xc_functional.F90.

◆ xc_vdw_c_vdwdfcx

integer, parameter, public xc_functional_oct_m::xc_vdw_c_vdwdfcx = 920

vdw-df-cx correlation from libvdwxc

Definition at line 1388 of file xc_functional.F90.

◆ xc_hyb_gga_xc_mvorb_hse06

integer, parameter, public xc_functional_oct_m::xc_hyb_gga_xc_mvorb_hse06 = 921

Density-based mixing parameter of HSE06.

Definition at line 1388 of file xc_functional.F90.

◆ xc_hyb_gga_xc_mvorb_pbeh

integer, parameter, public xc_functional_oct_m::xc_hyb_gga_xc_mvorb_pbeh = 922

Density-based mixing parameter of PBE0.

Definition at line 1388 of file xc_functional.F90.

◆ xc_mgga_x_nc_br

integer, parameter, public xc_functional_oct_m::xc_mgga_x_nc_br = 923

Noncollinear version of the Becke-Roussel functional.

Definition at line 1388 of file xc_functional.F90.

◆ xc_mgga_x_nc_br_1

integer, parameter, public xc_functional_oct_m::xc_mgga_x_nc_br_1 = 924

Noncollinear version of the Becke-Roussel functional, gamma=1.

Definition at line 1388 of file xc_functional.F90.

◆ xc_mgga_c_nc_cs

integer, parameter, public xc_functional_oct_m::xc_mgga_c_nc_cs = 925

Noncollinear version of the Colle-Salvetti correlation functional.

Definition at line 1388 of file xc_functional.F90.

◆ xc_mgga_x_nc_br_explicit

integer, parameter, public xc_functional_oct_m::xc_mgga_x_nc_br_explicit = 926

Noncollinear version of the Becke-Roussel functionalwith an explicit inversion of x(y), gamma = 0.8.

Definition at line 1388 of file xc_functional.F90.

◆ xc_family_ks_inversion

integer, parameter, public xc_functional_oct_m::xc_family_ks_inversion = 1024

declaring 'family' constants for 'functionals' not handled by libxc careful not to use a value defined in libxc for another family!

Definition at line 1410 of file xc_functional.F90.

◆ xc_family_rdmft

integer, parameter, public xc_functional_oct_m::xc_family_rdmft = 2048

Definition at line 1410 of file xc_functional.F90.

◆ xc_family_libvdwxc

integer, parameter, public xc_functional_oct_m::xc_family_libvdwxc = 4096

Definition at line 1410 of file xc_functional.F90.

◆ xc_family_nc_lda

integer, parameter, public xc_functional_oct_m::xc_family_nc_lda = 8192

Definition at line 1410 of file xc_functional.F90.

◆ xc_family_nc_mgga

integer, parameter, public xc_functional_oct_m::xc_family_nc_mgga = 16384

Definition at line 1410 of file xc_functional.F90.

◆ libxc_c_index

integer, parameter, public xc_functional_oct_m::libxc_c_index = 1000

Definition at line 1433 of file xc_functional.F90.

Data Types

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ xc_functional_init()

◆ xc_functional_end()

◆ xc_functional_write_info()

◆ xc_get_default_functional()

◆ xc_check_dimension()

◆ xc_functional_is_not_size_consistent()

◆ xc_functional_is_energy_functional()

Variable Documentation

◆ xc_oep_x

◆ xc_oep_x_slater

◆ xc_oep_x_fbe

◆ xc_ks_inversion

◆ xc_rdmft_xc_m

◆ xc_oep_x_fbe_sl

◆ xc_lda_c_fbe

◆ xc_lda_c_fbe_sl

◆ xc_half_hartree

◆ xc_vdw_c_vdwdf

◆ xc_vdw_c_vdwdf2

◆ xc_vdw_c_vdwdfcx

◆ xc_hyb_gga_xc_mvorb_hse06

◆ xc_hyb_gga_xc_mvorb_pbeh

◆ xc_mgga_x_nc_br

◆ xc_mgga_x_nc_br_1

◆ xc_mgga_c_nc_cs

◆ xc_mgga_x_nc_br_explicit

◆ xc_family_ks_inversion

◆ xc_family_rdmft

◆ xc_family_libvdwxc

◆ xc_family_nc_lda

◆ xc_family_nc_mgga

◆ libxc_c_index