xc_functional.F90 File Reference

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Modules
module	xc_functional_oct_m

Data Types
type	xc_functional_oct_m::xc_functional_t

Functions/Subroutines
subroutine, public	xc_functional_oct_m::xc_functional_init (functl, namespace, id, ndim, nel, spin_channels)
subroutine, public	xc_functional_oct_m::xc_functional_end (functl)
subroutine, public	xc_functional_oct_m::xc_functional_write_info (functl, iunit, namespace)
	Write functional information. More...
integer function, public	xc_functional_oct_m::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_functional_oct_m::xc_check_dimension (functl, ndim, namespace)
	Check that the selected functional is compatible with the space dimension. More...
logical function, public	xc_functional_oct_m::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_oct_m::xc_functional_is_energy_functional (functl)

Variables
integer, parameter, public	xc_functional_oct_m::xc_oep_x = 901
	Exact exchange. More...
integer, parameter, public	xc_functional_oct_m::xc_oep_x_slater = 902
	Slater approximation to the exact exchange. More...
integer, parameter, public	xc_functional_oct_m::xc_oep_x_fbe = 903
	Exchange approximation based on the force balance equation. More...
integer, parameter, public	xc_functional_oct_m::xc_ks_inversion = 904
	inversion of Kohn-Sham potential More...
integer, parameter, public	xc_functional_oct_m::xc_rdmft_xc_m = 905
	RDMFT Mueller functional. More...
integer, parameter, public	xc_functional_oct_m::xc_oep_x_fbe_sl = 906
	Exchange approximation based on the force balance equation - Sturn-Liouville version. More...
integer, parameter, public	xc_functional_oct_m::xc_lda_c_fbe = 907
	LDA correlation based ib the force-balance equation. More...
integer, parameter, public	xc_functional_oct_m::xc_lda_c_fbe_sl = 908
	LDA correlation based ib the force-balance equation - Sturm-Liouville version. More...
integer, parameter, public	xc_functional_oct_m::xc_half_hartree = 917
	half-Hartree exchange for two electrons (supports complex scaling) More...
integer, parameter, public	xc_functional_oct_m::xc_vdw_c_vdwdf = 918
	vdw-df correlation from libvdwxc More...
integer, parameter, public	xc_functional_oct_m::xc_vdw_c_vdwdf2 = 919
	vdw-df2 correlation from libvdwxc More...
integer, parameter, public	xc_functional_oct_m::xc_vdw_c_vdwdfcx = 920
	vdw-df-cx correlation from libvdwxc More...
integer, parameter, public	xc_functional_oct_m::xc_hyb_gga_xc_mvorb_hse06 = 921
	Density-based mixing parameter of HSE06. More...
integer, parameter, public	xc_functional_oct_m::xc_hyb_gga_xc_mvorb_pbeh = 922
	Density-based mixing parameter of PBE0. More...
integer, parameter, public	xc_functional_oct_m::xc_mgga_x_nc_br = 923
	Noncollinear version of the Becke-Roussel functional. More...
integer, parameter, public	xc_functional_oct_m::xc_mgga_x_nc_br_1 = 924
	Noncollinear version of the Becke-Roussel functional, gamma=1. More...
integer, parameter, public	xc_functional_oct_m::xc_mgga_c_nc_cs = 925
	Noncollinear version of the Colle-Salvetti correlation functional. More...
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! More...
integer, parameter, public	xc_functional_oct_m::xc_family_rdmft = 2048
integer, parameter, public	xc_functional_oct_m::xc_family_libvdwxc = 4096
integer, parameter, public	xc_functional_oct_m::xc_family_nc_lda = 8192
integer, parameter, public	xc_functional_oct_m::xc_family_nc_mgga = 16384
integer, parameter, public	xc_functional_oct_m::libxc_c_index = 1000