xc_sic.F90 File Reference

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Modules
module	xc_sic_oct_m

Data Types
type	xc_sic_oct_m::xc_sic_t
	This class contains information about the self-interaction correction. More...

Functions/Subroutines
subroutine, public	xc_sic_oct_m::xc_sic_init (sic, namespace, gr, st, mc, space)
	initialize the SIC object More...
subroutine, public	xc_sic_oct_m::xc_sic_end (sic)
	finalize the SIC and, if needed, the included OEP More...
subroutine, public	xc_sic_oct_m::xc_sic_write_info (sic, iunit, namespace)
subroutine, public	xc_sic_oct_m::xc_sic_calc_adsic (sic, namespace, space, gr, st, hm, xc, density, vxc, ex, ec)
	Computes the ADSIC potential and energy. More...
subroutine, public	xc_sic_oct_m::xc_sic_add_fxc_adsic (namespace, xc, st, gr, rho, fxc)
	Adds to fxc the ADSIC contribution. More...

Variables
integer, parameter, public	xc_sic_oct_m::sic_none = 1
	no self-interaction correction More...
integer, parameter, public	xc_sic_oct_m::sic_pz_oep = 2
	Perdew-Zunger SIC (OEP way) More...
integer, parameter, public	xc_sic_oct_m::sic_amaldi = 3
	Amaldi correction term. More...
integer, parameter, public	xc_sic_oct_m::sic_adsic = 4
	Averaged density SIC. More...