mod_tbxccpljij Module

Calculates the site-off diagonal XC-coupling parameters $J_{ij}$ . According to Lichtenstein et al. JMMM 67, 65 (1987)

Uses

- mod_datatypes

Subroutines

public subroutine tbxccpljij(iftmat, ielast, ez, wez, nspin, ncpa, naez, natyp, noq, itoq, iqat, nshell, natomimp, atomimp, ratom, nofgij, nqcalc, iqcalc, ijtabcalc, ijtabsym, ijtabsh, ish, jsh, dsymll, iprint, natypd, nsheld, lmmaxd, npol)

License
Category: physical-observables, KKRhost

C a l c u l a t e s

t h e

s i t e - o f f

d i a g o n a l

X C - c o u p l i n g

p a r a m e t e r s

\ ( J _ { i j } \ )

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	iftmat
integer				::	ielast
complex(kind=dp)				::	ez(*)
complex(kind=dp)				::	wez(*)
integer				::	nspin
integer				::	ncpa
integer				::	naez
integer				::	natyp
integer				::	noq(*)
integer				::	itoq(natypd,2*nsymaxd)
integer				::	iqat(*)
integer				::	nshell(0:nsheld)
integer				::	natomimp
integer				::	atomimp(*)
real(kind=dp)				::	ratom(3,*)
integer				::	nofgij
integer				::	nqcalc
integer				::	iqcalc(*)
integer				::	ijtabcalc(*)
integer				::	ijtabsym(*)
integer				::	ijtabsh(*)
integer				::	ish(nsheld,*)
integer				::	jsh(nsheld,2*nsymaxd)
complex(kind=dp)				::	dsymll(lmmaxd,lmmaxd,*)
integer				::	iprint
integer				::	natypd
integer				::	nsheld
integer				::	lmmaxd
integer				::	npol