xc_sic_oct_m Module Reference

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

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

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

Function/Subroutine Documentation

xc_sic_init()

subroutine, public xc_sic_oct_m::xc_sic_init	(	type(xc_sic_t), intent(out)	sic,
		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
	)

initialize the SIC object

Definition at line 167 of file xc_sic.F90.

xc_sic_end()

subroutine, public xc_sic_oct_m::xc_sic_end

(

type(xc_sic_t), intent(inout)

sic

)

finalize the SIC and, if needed, the included OEP

Definition at line 236 of file xc_sic.F90.

xc_sic_write_info()

subroutine, public xc_sic_oct_m::xc_sic_write_info	(	type(xc_sic_t), intent(in)	sic,
		integer, intent(in), optional	iunit,
		type(namespace_t), intent(in), optional	namespace
	)

Definition at line 250 of file xc_sic.F90.

xc_sic_calc_adsic()

subroutine, public xc_sic_oct_m::xc_sic_calc_adsic	(	type(xc_sic_t), intent(in)	sic,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(xc_t), intent(inout)	xc,
		real(real64), dimension(:,:), intent(in), contiguous	density,
		real(real64), dimension(:,:), intent(inout), contiguous	vxc,
		real(real64), intent(inout), optional	ex,
		real(real64), intent(inout), optional	ec
	)

Computes the ADSIC potential and energy.

ADSIC potential is:

\[ V_ADSIC[n] = V_ks[n] - (V_h[n/N] + V_xc[n_{up}/N_{up},0] + Vxc(0, n_{dn}/N_{dn})) \]

\[ E_ADSIC[n] = E - [N E_H[n/N] + N_{up} E_xc[n_{up}/N_{up},0] + N_{dn} Exc(0, n_{dn}/N_{dn}) \]

C. Legrand et al., J. Phys. B: At. Mol. Opt. Phys. 35 (2002) 1115–1128

Note

The Hartree term is wrong in the above reference, see See Eq. 15 in [Pietezak and Vieira, Theoretical Chemistry Accounts (2021) 140:130] instead or Eq. 38 in the Perdew-Zunger paper.

Definition at line 281 of file xc_sic.F90.

Variable Documentation

sic_none

integer, parameter, public xc_sic_oct_m::sic_none = 1

no self-interaction correction

Definition at line 148 of file xc_sic.F90.

sic_pz_oep

integer, parameter, public xc_sic_oct_m::sic_pz_oep = 2

Perdew-Zunger SIC (OEP way)

Definition at line 148 of file xc_sic.F90.

sic_amaldi

integer, parameter, public xc_sic_oct_m::sic_amaldi = 3

Amaldi correction term.

Definition at line 148 of file xc_sic.F90.

sic_adsic

integer, parameter, public xc_sic_oct_m::sic_adsic = 4

Averaged density SIC.

Definition at line 148 of file xc_sic.F90.