mod_wmatldausoc Module

Calculation of Coulomb interaction potential in LDA+U relativistic + SOC (new solver)

Uses

- mod_datatypes

Subroutines

public subroutine wmatldausoc(ntldau, itldau, nspin, denmatn, lopt, ueff, jeff, uldau, wldau, eu, edc, mmaxd, natyp, nspind, lmax)

Author: N. Long
License
Category: total-energy, potential, lda+u, spin-orbit-coupling, KKRhost

C a l c u l a t i o n

o f

C o u l o m b

i n t e r a c t i o n

p o t e n t i a l

i n

L D A + U

r e l a t i v i s t i c

+

S O C

( n e w

s o l v e r )

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ntldau	number of atoms on which LDA+U is applied
integer,	intent(in),		dimension (natyp)	::	itldau	integer pointer connecting the NTLDAU atoms to their corresponding index in the unit cell
integer,	intent(in)			::	nspin	Counter for spin directions
complex(kind=dp),	intent(inout),		dimension (mmaxd, mmaxd, 2, 2, natyp)	::	denmatn
integer,	intent(in),		dimension (natyp)	::	lopt	angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF)
real(kind=dp),	intent(in),		dimension (natyp)	::	ueff	input U parameter for each atom
real(kind=dp),	intent(in),		dimension (natyp)	::	jeff	input J parameter for each atom
real(kind=dp),	intent(in),		dimension (mmaxd, mmaxd, mmaxd, mmaxd, natyp)	::	uldau	calculated Coulomb matrix elements (EREFLDAU)
real(kind=dp),	intent(inout),		dimension (mmaxd, mmaxd, nspind, natyp)	::	wldau	potential matrix
real(kind=dp),	intent(inout),		dimension (natyp)	::	eu	Total energy corrections
real(kind=dp),	intent(inout),		dimension (natyp)	::	edc	Double-counting correction
integer,	intent(in)			::	mmaxd	2*LMAX+1
integer,	intent(in)			::	natyp	Number of kinds of atoms in unit cell
integer,	intent(in)			::	nspind	KREL+(1-KREL)*(NSPIN+1)
integer,	intent(in)			::	lmax	Maximum l component in wave function expansion