!------------------------------------------------------------------------------------
!> Summary: Driver for the exchange-correlation potential and energy calculation
!> Author:
!> Driver for the exchange-correlation potential and energy calculation. It wraps
!> all the different exchange-correlation potentials and make sure to call the
!> appropriate subroutines depending on the type of exchange correlation potential
!> indicated in the `inputcard`
!------------------------------------------------------------------------------------
MODULE mod_vxcdrv_kkrimp
CONTAINS
! call vxcdrv(energyparts%exc,config%kte,config%kxc,nspin,natom,density, &
! vpot_out, cell,config%kshape,gauntshape, shapefun,lmaxd, &
! (2*lmaxd), (2*lmaxd+1)**2, (4*lmaxd+1)**2, cell(1)%nrmaxd, lmaxatom)
!-------------------------------------------------------------------------------
!> Summary: Driver for the exchange-correlation potential and energy calculation
!> Author:
!> Category: xc-potential, KKRimp
!> Deprecated: False
!> Driver for the exchange-correlation potential and energy calculation. It wraps
!> all the different exchange-correlation potentials and make sure to call the
!> appropriate subroutines depending on the type of exchange correlation potential
!> indicated in the `inputcard`
!-------------------------------------------------------------------------------
SUBROUTINE VXCDRV(EXC,KTE,NSPIN,NATOM,DENSITY,VONS, &
CELL,KSHAPE,gauntshape,&
SHAPEFUN,LMAXD,LPOTD,LMPOTD,LMXSPD,nrmaxd,lmaxatom,ins)
USE TYPE_CELL
USE TYPE_DENSITY
USE TYPE_SHAPEFUN
USE TYPE_GAUNTSHAPE
USE MOD_EXCHANGECORRELATION
use mod_vxcspo, only: vxcspo
use mod_vxclm, only: vxclm
use mod_vxcgga, only: vxcgga
use global_variables, only: ipand, irmd, ngshd, irid, nfund
IMPLICIT NONE
! INCLUDE 'inc.p'
!interface
DOUBLE PRECISION :: EXC(0:LPOTD,NATOM)
INTEGER :: KTE
! INTEGER :: KXC
INTEGER :: LPOT
INTEGER :: NSPIN
INTEGER :: NATOM
type(density_type) :: density(natom)
DOUBLE PRECISION :: VONS(nrmaxd,LMPOTD,NSPIN,NATOM)
TYPE(CELL_TYPE) :: CELL(NATOM)
INTEGER :: kshape
TYPE(GAUNTSHAPE_TYPE) :: GAUNTSHAPE(LMAXD)
type(shapefun_type) :: shapefun(natom)
INTEGER :: LMAXD
INTEGER :: LPOTD
INTEGER :: LMPOTD
INTEGER :: LMXSPD
INTEGER :: nrmaxd
INTEGER :: lmaxatom(natom)
INTEGER :: INS
!local
INTEGER :: LMAX
INTEGER :: LMPOT
INTEGER, parameter :: IJD=434 !LMXSPD
DOUBLE PRECISION :: DYLMF1(IJD,LMPOTD),DYLMF2(IJD,LMPOTD), &
DYLMT1(IJD,LMPOTD),DYLMT2(IJD,LMPOTD), &
DYLMTF(IJD,LMPOTD),RHO2IAT(nrmaxd,LMPOTD,2), &
RIJ(IJD,3), RIJ_NOGGA(IJD,3),&
THET(IJD),&
WTYR(IJD,LMPOTD),WTYR_NOGGA(IJD,LMPOTD), &
YLM(IJD,LMPOTD),&
YR(IJD,LMPOTD),YR_NOGGA(IJD,LMPOTD)
INTEGER :: IFUNMIAT(LMXSPD),LMSPIAT(LMXSPD)
INTEGER :: IATOM,ISPIN,LMX1,LM
! IF (KXC.LT.3) THEN
CALL SPHERE_NOGGA(LPOTD,YR_NOGGA,WTYR_NOGGA,RIJ_NOGGA,IJD)
! write(144,*) LPOTD,YR_NOGGA,WTYR_NOGGA,RIJ_NOGGA,IJD
! ELSE
! write(154,*)LPOTD,YR,WTYR,RIJ,IJD,LMPOTD,THET,YLM,DYLMT1, &
! DYLMT2,DYLMF1,DYLMF2,DYLMTF
CALL SPHERE_GGA(LPOTD,YR,WTYR,RIJ,IJD,LMPOTD,THET,YLM,DYLMT1, &
DYLMT2,DYLMF1,DYLMF2,DYLMTF)
! write(155,*) LPOTD,YR,WTYR,RIJ,IJD,LMPOTD,THET,YLM,DYLMT1, &
! DYLMT2,DYLMF1,DYLMF2,DYLMTF
! END IF
! write(145,*) LPOTD,YR_NOGGA,WTYR_NOGGA,RIJ_NOGGA,IJD
DO IATOM = 1,NATOM
LMAX = LMAXATOM(IATOM)
LPOT =2*LMAXATOM(IATOM)
LMPOT=(LPOT+1)**2
IFUNMIAT=0
LMSPIAT=0
if (ins/=0) then
DO LMX1 = 1,(4*LMAXATOM(IATOM)+1)**2
IFUNMIAT(LMX1) = SHAPEFUN(IATOM)%LM2INDEX(LMX1)
LMSPIAT(LMX1) = SHAPEFUN(IATOM)%LMUSED(LMX1)
END DO
END IF
RHO2IAT=0.0D0
DO ISPIN=1, NSPIN
DO LM=1,(2*LMAXATOM(IATOM)+1)**2
RHO2IAT(:CELL(IATOM)%NRMAX,LM,ISPIN)=DENSITY(IATOM)%RHO2NS(:,LM,ISPIN)
END DO !LM
END DO !ISPIN
! ************* old **********************************
! CALL DCOPY(nrmaxd*LMPOTD,DENSITY(IATOM)%RHO2NS(1,1,1),1,RHO2IAT(1,1,1),1)
! IF (NSPIN.EQ.2) THEN
! CALL DCOPY(nrmaxd*LMPOTD,DENSITY(IATOM)%RHO2NS(1,1,IATOM,2),1,RHO2IAT(1,1,2),1)
! END IF
! write(244,*) EXC,KTE,KXC,LPOT,NSPIN,IATOM
! write(245,*) RHO2IAT
! VONS(:,:,:,IATOM),CELL(IATOM)%RMESH,CELL(IATOM)%DRMESHDI,&
! CELL(IATOM)%NRMAX,CELL(IATOM)%NRCUT,CELL(IATOM)%NPAN,&
! KSHAPE,GAUNTSHAPE(LMAX)%GSH,GAUNTSHAPE(LMAX)%ILM,GAUNTSHAPE(LMAX)%IMAXSH,IFUNMIAT,SHAPEFUN(IATOM)%THETAS,&
! YR_NOGGA,WTYR_NOGGA,IJD,LMSPIAT,&
! LMPOTD,2*LMAXD,LMXSPD,nrmaxd,SHAPEFUN(IATOM)%NLMSHAPED,SHAPEFUN(IATOM)%NRSHAPED,GAUNTSHAPE(LMAX)%NGSHD,&
! CELL(IATOM)%NPAND
! these values will be used in vxclm from global_variables module, so we set them here for each atom
irmd = nrmaxd
nfund = SHAPEFUN(IATOM)%NLMSHAPED
irid = SHAPEFUN(IATOM)%NRSHAPED
ngshd = GAUNTSHAPE(LMAX)%NGSHD
ipand = CELL(IATOM)%NPAND
IF (CELL(IATOM)%KXC.LT.3) THEN
CALL VXCLM(EXC,KTE,CELL(IATOM)%KXC,LPOT,NSPIN,IATOM,RHO2IAT, &
VONS(:,:,:,IATOM),CELL(IATOM)%RMESH,CELL(IATOM)%DRMESHDI,&
CELL(IATOM)%NRMAX,CELL(IATOM)%NRCUT,CELL(IATOM)%NPAN,&
KSHAPE,GAUNTSHAPE(LMAX)%GSH,GAUNTSHAPE(LMAX)%ILM,GAUNTSHAPE(LMAX)%IMAXSH,IFUNMIAT,SHAPEFUN(IATOM)%THETAS,&
YR_NOGGA,WTYR_NOGGA,IJD,LMSPIAT)!,&
! lmpotd, lpotd, lmxspd, irmd , nfund , irid , ngshd,
!LMPOTD,2*LMAXD,LMXSPD,nrmaxd,SHAPEFUN(IATOM)%NLMSHAPED,SHAPEFUN(IATOM)%NRSHAPED,GAUNTSHAPE(LMAX)%NGSHD,&
! ipand
!CELL(IATOM)%NPAND)
! + LMPOTD,LPOTD,LMXSPD,IRMD,NFUND,IRID,NGSHD,IPAND)
ELSE
! c
! c GGA EX-COR POTENTIAL
! c
CALL VXCGGA(EXC,KTE,CELL(IATOM)%KXC,LPOT,NSPIN,IATOM,RHO2IAT, &
VONS(:,:,:,IATOM),CELL(IATOM)%RMESH,CELL(IATOM)%DRMESHDI,CELL(IATOM)%LOGPARAMS(1), &
CELL(IATOM)%NRMAX,CELL(IATOM)%NRCUT,CELL(IATOM)%NPAN, &
KSHAPE,GAUNTSHAPE(LMAX)%GSH,GAUNTSHAPE(LMAX)%ILM,GAUNTSHAPE(LMAX)%IMAXSH,IFUNMIAT,SHAPEFUN(IATOM)%THETAS, &
!YR,WTYR,IJD,LMSPIAT,THET,YLM,DYLMT1,DYLMT2, &
WTYR,IJD,LMSPIAT,THET,YLM,DYLMT1,DYLMT2, &
DYLMF1,DYLMF2,DYLMTF)!, &
!LMPOTD,2*LMAXD,LMXSPD,nrmaxd,SHAPEFUN(IATOM)%NLMSHAPED,SHAPEFUN(IATOM)%NRSHAPED,GAUNTSHAPE(LMAX)%NGSHD,&
!CELL(IATOM)%NPAND)
! + LMPOTD,LPOTD,LMXSPD,IRMD,NFUND,IRID,NGSHD,IPAND)
END IF
END DO
END SUBROUTINE VXCDRV
END MODULE mod_vxcdrv_kkrimp
