!------------------------------------------------------------------------------------
!> Summary: Transformation of the wavefunctions for non spherical potentials.
!> Author: B. Drittler
!> To determine the non-spherical wavefunctions the potential has to be lm1 and lm2 dependent.
!> the potential is stored only as lm dependent , therefore a transformation in the
!> following way has to be done:
!> \begin{equation}
!> vnsll(r,lm1,lm2) = \sum_{lm3} \left\{ c(lm1,lm2,lm3) vins(r,lm3)\right\}
!> \end{equation}
!> where \(c(lm1,lm2,lm3)\) are the gaunt coeffients. (see notes by B. Drittler)
!------------------------------------------------------------------------------------
!> @note attention : The gaunt coeffients are stored in an index array only for lm1.gt.lm2
!> (see subroutine gaunt)
!> R. Zeller Sep. 2000: modified
!> @endnote
!------------------------------------------------------------------------------------
MODULE mod_VLLNS
CONTAINS
!-------------------------------------------------------------------------------
!> Summary: Transformation of the wavefunctions for non spherical potentials.
!> Author: B. Drittler
!> Category: special-functions, potential, KKRimp
!> Deprecated: False
!> To determine the non-spherical wavefunctions the potential has to be lm1 and lm2 dependent.
!> the potential is stored only as lm dependent , therefore a transformation in the
!> following way has to be done :
!> \begin{equation}
!> vnsll(r,lm1,lm2) = \sum_{lm3} \left\{ c(lm1,lm2,lm3) vins(r,lm3)\right\}
!> \end{equation}
!> where \(c(lm1,lm2,lm3)\) are the gaunt coeffients. (see notes by B. Drittler)
!-------------------------------------------------------------------------------
!> @note attention : The gaunt coeffients are stored in an index array only for lm1.gt.lm2
!> (see subroutine gaunt)
!> R. Zeller Sep. 2000: modified
!> @endnote
!-------------------------------------------------------------------------------
SUBROUTINE VLLNS(VNSPLL,VINS,CLEB,ICLEB,IEND,
+ NCLEB,LMAXATOM,LMMAXATOM,LMPOTATOM,IRMIND,IRMD )
IMPLICIT NONE
c-----------------------------------------------------------------------
c to determine the non - spherical wavefunctions the potential
c has to be lm1 and lm2 dependent . the potential is stored
c only as lm dependent , therefore a transformation in the
c following way has to be done :
c
c vnsll(r,lm1,lm2) = { c(lm1,lm2,lm3) *vins(r,lm3) }
c (summed over lm3 at the right site )
c where c(lm1,lm2,lm3) are the gaunt coeffients .
c
c (see notes by b.drittler)
c
c attention : the gaunt coeffients are stored in an index array
c only for lm1.gt.lm2
c (see subroutine gaunt)
c
c b.drittler july 1988
c-----------------------------------------------------------------------
c modified by R. Zeller Sep. 2000
c-----------------------------------------------------------------------
C .. Parameters ..
! INCLUDE 'inc.p'
C
C *********************************************************************
C * For KREL = 1 (relativistic mode) *
C * *
C * NPOTD = 2 * NATYPD *
C * LMMAXATOM = 2 * (LMAXATOM+1)^2 *
C * NSPIND = 1 *
C * *
C *********************************************************************
C
INTEGER NCLEB,LMAXATOM,LMMAXATOM,LMPOTATOM,IRMIND,IRMD
! INTEGER IRMIND
! PARAMETER (IRMIND=IRMD-IRNSD)
! INTEGER LMMAXATOM
! PARAMETER (LMMAXATOM= (krel+1) * (LMAXATOM+1)**2)
! INTEGER LMPOTATOM
! PARAMETER (LMPOTATOM= (LPOTD+1)**2)
C ..
C .. Scalar Arguments ..
INTEGER IEND
C ..
C .. Array Arguments ..
DOUBLE PRECISION CLEB(NCLEB,2),VINS(IRMIND:IRMD,LMPOTATOM),
+ VNSPLL(LMMAXATOM,LMMAXATOM,IRMIND:IRMD)
INTEGER ICLEB(NCLEB,4)
C ..
C .. Local Scalars ..
INTEGER IR,J,LM1,LM2,LM3
C ..
! DO 30 LM1 = 1,LMMAXATOM
! DO 20 LM2 = 1,LM1
! DO 10 IR = IRMIND,IRMD
! VNSPLL(LM1,LM2,IR) = 0.0D0
! 10 CONTINUE
! 20 CONTINUE
! 30 CONTINUE
VNSPLL(:,:,:)=0.0D0
c
DO 50 J = 1,IEND
LM1 = ICLEB(J,1)
LM2 = ICLEB(J,2)
LM3 = ICLEB(J,3)
IF (LM1 <= LMMAXATOM .AND. LM2 <= LMMAXATOM .AND.
+ LM3 > 1) THEN
DO 40 IR = IRMIND,IRMD
VNSPLL(LM1,LM2,IR) = VNSPLL(LM1,LM2,IR) +
+ CLEB(J,1)*VINS(IR,LM3)
40 CONTINUE
END IF
50 CONTINUE
c
c---> use symmetry of the gaunt coef.
c
DO 80 LM1 = 1,LMMAXATOM
DO 70 LM2 = 1,LM1 - 1
DO 60 IR = IRMIND,IRMD
VNSPLL(LM2,LM1,IR) = VNSPLL(LM1,LM2,IR)
60 CONTINUE
70 CONTINUE
80 CONTINUE
c comment out by D. Bauer 10/12/09
c DO LM1 = 1,LMMAXATOM
c DO IR = IRMIND,IRMD
c VNSPLL(LM1,LM1,IR) = VNSPLL(LM1,LM1,IR) + VINS(IR,1)
c END DO
c END DO
END SUBROUTINE
END MODULE mod_VLLNS
