tbxccpljij Subroutine

physical-observables, KKRhost
409 statements
Source File

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)

Uses

- mod_rotatespinframe
- mod_runoptions
- mod_constants
- mod_cinit
- mod_initabjij
- mod_cmatmul
- mod_version_info
- mod_cmatstr
- mod_types
- mod_md5sums
- mod_profiling
- mod_mympi

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

Note

Adopted for TB-KKR code from Munich SPR-KKR package Sep 2004
For mpi-parallel version: moved energy loop from main1b into here. B. Zimmermann, Dez 2015

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