cdngen.f90 20.9 KB
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!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
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      MODULE m_cdngen
      use m_juDFT
      CONTAINS
      SUBROUTINE cdngen(eig_id, mpi,input, banddos,sliceplot,vacuum,&
           dimension,kpts, atoms,sphhar,stars,sym,obsolete,&
           enpara, cell, noco,jij, results, oneD)
!
!     *****************************************************
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!     Charge density generator
!         calls cdnval to generate the valence charge and the
!         core routines for the core contribution
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!     *****************************************************
!
      USE m_constants, ONLY : pi_const,sfp_const
      USE m_umix
      USE m_prpqfftmap
      USE m_cdnval
      USE m_loddop
      USE m_wrtdop
      USE m_cdntot
      USE m_cdnovlp
      USE m_qfix
      USE m_rwnoco
      use m_cored
      use m_coredr
      use m_m_perp
      USE m_types
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      USE m_xmlOutput
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      IMPLICIT NONE
      TYPE(t_results),INTENT(INOUT):: results
      TYPE(t_mpi),INTENT(IN)       :: mpi
      TYPE(t_dimension),INTENT(IN) :: dimension
      TYPE(t_oneD),INTENT(IN)      :: oneD
      TYPE(t_enpara),INTENT(INOUT) :: enpara
      TYPE(t_obsolete),INTENT(IN)  :: obsolete
      TYPE(t_banddos),INTENT(IN)   :: banddos
      TYPE(t_sliceplot),INTENT(IN) :: sliceplot
      TYPE(t_input),INTENT(IN)     :: input
      TYPE(t_vacuum),INTENT(IN)    :: vacuum
      TYPE(t_noco),INTENT(IN)      :: noco
      TYPE(t_jij),INTENT(IN)       :: jij
      TYPE(t_sym),INTENT(IN)       :: sym
      TYPE(t_stars),INTENT(IN)     :: stars
      TYPE(t_cell),INTENT(IN)      :: cell
      TYPE(t_kpts),INTENT(IN)      :: kpts
      TYPE(t_sphhar),INTENT(IN)    :: sphhar
      TYPE(t_atoms),INTENT(IN)     :: atoms

!     .. Scalar Arguments ..
      INTEGER, INTENT (IN) :: eig_id
   
!     ..
!     .. Local Scalars ..
      REAL fix,qtot,scor,seig,smom,stot,sval,dummy
      REAL slmom,slxmom,slymom,sum,thetai,phii
      INTEGER iter,ivac,j,jspin,jspmax,k,n,nt,ieig,ikpt
      INTEGER  ityp,ilayer,urec,itype,iatom
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      LOGICAL l_relax_any,exst,n_exist,l_st
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      TYPE(t_noco)::noco_new
!     ..
!     .. Local Arrays ..
      REAL stdn(atoms%ntypd,dimension%jspd),svdn(atoms%ntypd,dimension%jspd),alpha_l(atoms%ntypd),&
           rh(dimension%msh,atoms%ntypd,dimension%jspd),qint(atoms%ntypd,dimension%jspd)
      REAL chmom(atoms%ntypd,dimension%jspd),clmom(3,atoms%ntypd,dimension%jspd)
      INTEGER,ALLOCATABLE :: igq_fft(:)
      REAL   ,ALLOCATABLE :: vz(:,:,:),vr(:,:,:,:)
      REAL   ,ALLOCATABLE :: rht(:,:,:),rho(:,:,:,:)
      COMPLEX,ALLOCATABLE :: vpw(:,:),vzxy(:,:,:,:)
      COMPLEX,ALLOCATABLE :: qpw(:,:),rhtxy(:,:,:,:)
      COMPLEX,ALLOCATABLE :: n_mmp(:,:,:,:)
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      CHARACTER(LEN=20)   :: attributes(4)
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!---> pk non-collinear
      REAL    rhoint,momint,alphdiff(atoms%ntypd)
      INTEGER igq2_fft(0:stars%kq1d*stars%kq2d-1)
      COMPLEX,ALLOCATABLE :: cdom(:),cdomvz(:,:),cdomvxy(:,:,:),qa21(:)
!---> pk non-collinear

      LOGICAL   l_enpara
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      PARAMETER (l_st=.false.)
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      IF (mpi%irank.EQ.0) WRITE (2,8005)
 8005 FORMAT ('CHARGE DENSITY PART (cdngen):')
     
!
! Read Potential and keep only vr(:,0,:,:) and vz
!
      ALLOCATE(vpw(stars%n3d,dimension%jspd),vzxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,dimension%jspd),&
     &       vz(vacuum%nmzd,2,dimension%jspd),vr(atoms%jmtd,0:sphhar%nlhd,atoms%ntypd,dimension%jspd))
      OPEN (8,file='pottot',form='unformatted',status='old')
      REWIND (8)
      CALL loddop(stars,vacuum,atoms,sphhar, input,sym, 8, iter,vr,vpw,vz,vzxy)
      CLOSE (8)
      DEALLOCATE ( vpw,vzxy )
      ALLOCATE ( qpw(stars%n3d,dimension%jspd),rhtxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,dimension%jspd) )
      ALLOCATE ( rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntypd,dimension%jspd),rht(vacuum%nmzd,2,dimension%jspd) )
!
! Read in input density
!
      nt = 71
      IF ( (.NOT. noco%l_noco) .AND. mpi%irank.EQ.0) THEN
        OPEN (nt,file='cdn1',form='unformatted',status='old')
        REWIND (nt)
        CALL loddop(stars,vacuum,atoms,sphhar, input,sym, nt, iter,rho,qpw,rht,rhtxy)
      ENDIF
!

      IF (mpi%irank.EQ.0) THEN
         INQUIRE(file='enpara',exist=l_enpara)
         IF (l_enpara) OPEN (40,file ='enpara',form = 'formatted',status ='unknown')
      ENDIF
      ALLOCATE ( cdom(stars%n3d),cdomvz(vacuum%nmzd,2),cdomvxy(vacuum%nmzxyd,oneD%odi%n2d-1,2) )
      ALLOCATE ( qa21(atoms%ntypd) )
      ALLOCATE ( igq_fft(0:stars%kq1d*stars%kq2d*stars%kq3d-1) )
!
!
!--->    initialize density arrays with zero
!
         qa21(:) = cmplx(0.0,0.0)
         rho(:,:,:,:) = 0.0
         qpw(:,:) = cmplx(0.0,0.0)
         cdom(:) =  cmplx(0.0,0.0)
         IF (input%film) THEN
            rht(:,:,:) = 0.0
            cdomvz(:,:) = cmplx(0.0,0.0)
            rhtxy(:,:,:,:) = cmplx(0.0,0.0)
            cdomvxy(:,:,:) = cmplx(0.0,0.0)
         END IF
        
!--->    Set up pointer for backtransformation of from g-vector in
!        positive domain fof carge density fftibox into stars
!        In principle this can also be done in main program once.
!        It is done here to save memory.
!
         CALL prp_qfft_map(stars,sym, input, igq2_fft,igq_fft)

        
!
!--->    LDA+U: initialise density-matrix if needed
!
         IF (atoms%n_u.GT.0) THEN
            ALLOCATE (  n_mmp(-3:3,-3:3,atoms%n_u,input%jspins) )
            n_mmp(:,:,:,:) = cmplx(0.0,0.0)
         ELSE
            ALLOCATE ( n_mmp(-3:-3,-3:-3,1,input%jspins))
         ENDIF

!
!--->    in a non-collinear calcuation where the off-diagonal part of
!        density matrix in the muffin-tins is calculated, the a- and
!        b-coef. for both spins are needed at once. Thus, cdnval is only
!        called once and both spin directions are calculated in a single
!        go.
!
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         IF (mpi%irank.EQ.0) CALL openXMLElementNoAttributes('valenceDensity')

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         jspmax = input%jspins
         IF (noco%l_mperp) jspmax = 1
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         DO jspin = 1,jspmax
            CALL timestart("cdngen: cdnval")
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            CALL cdnval(eig_id,&
                        mpi,kpts,jspin,sliceplot,noco, input,banddos,cell,atoms,enpara,stars, vacuum,dimension,&
                        sphhar, sym,obsolete, igq_fft, vr,vz(:,:,jspin), oneD,&
                        n_mmp(-3:,-3:,:,jspin),results, qpw,rhtxy,rho,rht,cdom,cdomvz,cdomvxy,qa21, chmom,clmom)
            CALL timestop("cdngen: cdnval")
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!-fo
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         END DO
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!-lda+U
      IF ( (atoms%n_u.GT.0).and. (mpi%irank.EQ.0)) CALL u_mix(atoms,input%jspins,n_mmp)
      DEALLOCATE (  n_mmp )
!-lda-U
!+t3e
      IF (mpi%irank.EQ.0) THEN
!-t3e
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         IF (l_enpara) CLOSE (40)
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         CALL cdntot(stars,atoms,sym, vacuum,input,cell,oneD, qpw,rho,rht,.TRUE., qtot,dummy)
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         CALL closeXMLElement('valenceDensity')
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!
!---> changes
!
      ENDIF ! mpi%irank = 0
      IF (input%kcrel.EQ.0) THEN
         results%seigc = 0.
!
! Generate input file ecore for subsequent GW calculation
! 11.2.2004 Arno Schindlmayr
!
         IF ((input%gw.eq.1 .or. input%gw.eq.3).AND.(mpi%irank.EQ.0)) THEN
            OPEN (15,file='ecore',status='unknown', action='write',form='unformatted')
         ENDIF

         DO  jspin = 1,input%jspins
            IF ((input%jspins.EQ.2).AND.(mpi%irank.EQ.0)) THEN
               DO n = 1,atoms%ntype
                  svdn(n,jspin) = rho(1,0,n,jspin)/ (sfp_const*atoms%rmsh(1,n)*atoms%rmsh(1,n))
enddo 
           END IF
!
!     block 1 unnecessary for slicing: begin
            IF (.NOT.sliceplot%slice) THEN
!     ---> add in core density
              IF (mpi%irank.EQ.0) THEN
               CALL cored(input,jspin,atoms, rho,dimension, sphhar, vr(:,0,:,jspin), qint,rh,seig)
               results%seigc = results%seigc + seig
               IF (input%jspins.EQ.2) THEN
                  DO  n = 1,atoms%ntype
                     stdn(n,jspin) = rho(1,0,n,jspin)/ (sfp_const*atoms%rmsh(1,n)*atoms%rmsh(1,n))
 enddo
               ENDIF
              ENDIF  ! mpi%irank = 0
!     ---> add core tail charge to qpw
              IF ((noco%l_noco).AND.(mpi%irank.EQ.0)) THEN
!---> pk non-collinear
!--->           add the coretail-charge to the constant interstitial
!--->           charge (star 0), taking into account the direction of
!--->           magnetisation of this atom
                IF (jspin .EQ. 2) THEN
                  DO ityp = 1,atoms%ntype
                     rhoint  = (qint(ityp,1) + qint(ityp,2)) /cell%volint/input%jspins/2.0
                     momint  = (qint(ityp,1) - qint(ityp,2)) /cell%volint/input%jspins/2.0
!--->                rho_11
                     qpw(1,1) = qpw(1,1) + rhoint + momint*cos(noco%beta(ityp))
!--->                rho_22
                     qpw(1,2) = qpw(1,2) + rhoint - momint*cos(noco%beta(ityp))
!--->                real part rho_21
                     cdom(1) = cdom(1) + cmplx(0.5*momint *cos(noco%alph(ityp))*sin(noco%beta(ityp)),0.0)
!--->                imaginary part rho_21
                     cdom(1) = cdom(1) + cmplx(0.0,-0.5*momint *sin(noco%alph(ityp))*sin(noco%beta(ityp)))
                  ENDDO
                ENDIF
!---> pk non-collinear
              ELSEIF (input%ctail) THEN
                CALL cdnovlp(mpi,&
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                     sphhar,stars,atoms,sym, dimension,vacuum, cell, input,oneD,l_st, jspin,rh, qpw,rhtxy,rho,rht)
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              ELSEIF (mpi%irank.EQ.0) THEN
                  DO ityp = 1,atoms%ntype
                     qpw(1,jspin) = qpw(1,jspin) + qint(ityp,jspin)/input%jspins/cell%volint
                  ENDDO
              END IF
!     block 1 unnecessary for slicing: end
            END IF
!
      ENDDO

         IF ((input%gw.eq.1 .or. input%gw.eq.3).AND.(mpi%irank.EQ.0)) CLOSE(15)
      ELSE
! relativistic core implementation : kcrel.eq.1
         results%seigc = 0.
         IF ((input%jspins.EQ.2).AND.(mpi%irank.EQ.0)) THEN
            DO jspin = 1,input%jspins
               DO n = 1,atoms%ntype
                  svdn(n,jspin) = rho(1,0,n,jspin)/ (sfp_const*atoms%rmsh(1,n)*atoms%rmsh(1,n))
               END DO
            END DO
         END IF
!
!     block 1 unnecessary for slicing: begin
         IF (.NOT.sliceplot%slice) THEN
!     ---> add in core density
           IF (mpi%irank.EQ.0) THEN
            CALL coredr(input,atoms,seig, rho,dimension,sphhar,vr(:,0,:,:),qint,rh)
            results%seigc = results%seigc + seig
            IF (input%jspins.EQ.2) THEN
               DO jspin = 1,input%jspins
                  DO n = 1,atoms%ntype
                     stdn(n,jspin) = rho(1,0,n,jspin)/ (sfp_const*atoms%rmsh(1,n)*atoms%rmsh(1,n))
                  END DO
               END DO
            END IF
           ENDIF
            IF ((noco%l_noco).AND.(mpi%irank.EQ.0)) THEN
!---> pk non-collinear
!--->          add the coretail-charge to the constant interstitial
!--->          charge (star 0), taking into account the direction of
!--->          magnetisation of this atom
               DO ityp = 1,atoms%ntype
                  rhoint  = (qint(ityp,1) + qint(ityp,2)) /cell%volint/input%jspins/2.0
                  momint  = (qint(ityp,1) - qint(ityp,2)) /cell%volint/input%jspins/2.0
!--->             rho_11
                  qpw(1,1) = qpw(1,1) + rhoint + momint*cos(noco%beta(ityp))
!--->             rho_22
                  qpw(1,2) = qpw(1,2) + rhoint - momint*cos(noco%beta(ityp))
!--->             real part rho_21
                  cdom(1) = cdom(1) + cmplx(0.5*momint *cos(noco%alph(ityp))*sin(noco%beta(ityp)),0.0)
!--->             imaginary part rho_21
                  cdom(1) = cdom(1) + cmplx(0.0,-0.5*momint *sin(noco%alph(ityp))*sin(noco%beta(ityp)))
               ENDDO
!---> pk non-collinear
            ELSE
               DO jspin = 1,input%jspins
                  IF (input%ctail) THEN
!+gu hope this works as well
                     CALL cdnovlp(mpi, sphhar,stars,atoms,sym,&
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                          dimension,vacuum, cell, input,oneD,l_st, jspin,rh(1,1,jspin), qpw,rhtxy,rho,rht)
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                  ELSEIF (mpi%irank.EQ.0) THEN
                     DO ityp = 1,atoms%ntype
                        qpw(1,jspin) = qpw(1,jspin) + qint(ityp,jspin)/input%jspins/cell%volint
                     ENDDO
                  END IF
               END DO
            ENDIF
!     block 1 unnecessary for slicing: end
         END IF
! end relativistic core
      END IF
      IF (mpi%irank.EQ.0) THEN
!     block 2 unnecessary for slicing: begin
      IF (.NOT.sliceplot%slice) THEN
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         CALL openXMLElementNoAttributes('allElectronCharges')
         CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD, qpw,rhtxy,rho,rht,.TRUE., fix)
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         CALL closeXMLElement('allElectronCharges')
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!---> pk non-collinear
         IF (noco%l_noco) THEN
            !--->    fix also the off-diagonal part of the density matrix
            cdom(:stars%ng3) = fix*cdom(:stars%ng3)
         IF (input%film) THEN
            cdomvz(:,:) = fix*cdomvz(:,:)
            cdomvxy(:,:,:) = fix*cdomvxy(:,:,:)
         END IF
         ENDIF
!---> pk non-collinear

!     ---> spin densities at the nucleus
!     ---> and magnetic moment in the spheres
         IF (input%jspins.EQ.2) THEN
            WRITE (6,FMT=8000)
            WRITE (16,FMT=8000)
            DO  n = 1,atoms%ntype
               sval = svdn(n,1) - svdn(n,input%jspins)
               stot = stdn(n,1) - stdn(n,input%jspins)
               scor = stot - sval
               WRITE (6,FMT=8010) n,stot,sval,scor,svdn(n,1),stdn(n,1)
               WRITE (16,FMT=8010) n,stot,sval,scor,svdn(n,1),stdn(n,1)
            enddo
          IF (noco%l_mperp) THEN
              ! angles in nocoinp file are (alph-alphdiff)
              iatom= 1
              DO n= 1,atoms%ntype
                IF (noco%l_ss) THEN
                  alphdiff(n)= 2.*pi_const*(  noco%qss(1)*atoms%taual(1,iatom)&
                       + noco%qss(2)*atoms%taual(2,iatom) + noco%qss(3)*atoms%taual(3,iatom) )
                ELSE
                  alphdiff(n)= 0.
                ENDIF
                iatom= iatom + atoms%neq(n)
              ENDDO
            ENDIF
            WRITE (6,FMT=8020)
            WRITE (16,FMT=8020)
            noco_new=noco
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            CALL openXMLElement('magneticMomentsInMTSpheres',(/'units'/),(/'muBohr'/))
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            DO  n = 1,atoms%ntype
               smom = chmom(n,1) - chmom(n,input%jspins)
               WRITE (6,FMT=8030) n,smom, (chmom(n,j),j=1,input%jspins)
               WRITE (16,FMT=8030) n,smom, (chmom(n,j),j=1,input%jspins)
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               attributes = ''
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               WRITE(attributes(1),'(i0)') n
               WRITE(attributes(2),'(f15.10)') smom
               WRITE(attributes(3),'(f15.10)') chmom(n,1)
               WRITE(attributes(4),'(f15.10)') chmom(n,2)
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               CALL writeXMLElementFormPoly('magneticMoment',(/'atomType      ','moment        ','spinUpCharge  ',&
                                                               'spinDownCharge'/),&
                                            attributes,reshape((/8,6,12,14,6,15,15,15/),(/4,2/)))
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               IF (noco%l_mperp) THEN
!--->             calculate the perpendicular part of the local moment
!--->             and relax the angle of the local moment or calculate
!--->             the constraint B-field.
                  CALL m_perp(atoms,n,noco_new,vr(:,0,:,:),chmom,qa21,alphdiff)
               ENDIF
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            ENDDO
            CALL closeXMLElement('magneticMomentsInMTSpheres')
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!--->       save the new nocoinp file if the dierctions of the local
!--->       moments are relaxed or a constraint B-field is calculated.
            l_relax_any = .false.
            iatom = 1
            DO itype = 1,atoms%ntype
              l_relax_any = l_relax_any.OR.noco%l_relax(itype)
            ENDDO
            IF (l_relax_any.OR.noco%l_constr) THEN
               IF (.not. noco%l_mperp) THEN
                  CALL juDFT_error ("(l_relax_any.OR.noco).AND.(.NOT. )" ,calledby ="cdngen")
               ENDIF
               DO itype = 1,atoms%ntype
                 IF ( noco%l_ss ) THEN
                   noco_new%alph(itype) = noco%alph(itype) - alphdiff(itype)
                   DO WHILE (noco_new%alph(n) > +pi_const)
                     noco_new%alph(n)= noco_new%alph(n) - 2.*pi_const
                   ENDDO
                   DO WHILE (noco_new%alph(n) < -pi_const)
                     noco_new%alph(n)= noco_new%alph(n) + 2.*pi_const
                   ENDDO
                 ELSE
                   noco_new%alph(itype) = noco%alph(itype)
                 ENDIF
               ENDDO

               OPEN (24,file='nocoinp',form='formatted', status='old')
               REWIND (24)
               CALL rw_noco_write(atoms,jij,noco_new, input)
               CLOSE (24)
            ENDIF

            IF (noco%l_soc) THEN
              thetai = noco%theta
              phii   = noco%phi
              WRITE (6,FMT=9020)
              WRITE (16,FMT=9020)
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              CALL openXMLElement('orbitalMagneticMomentsInMTSpheres',(/'units'/),(/'muBohr'/))
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              DO n = 1,atoms%ntype
                 IF (noco%l_noco) THEN
                   thetai = noco%beta(n)
                   phii =   noco%alph(n)
                 ENDIF
!
! magn. moment(-)
!
                 slxmom = clmom(1,n,1)+clmom(1,n,2)
                 slymom = clmom(2,n,1)+clmom(2,n,2)
                 slmom =  clmom(3,n,1)+clmom(3,n,2)
!
!  rotation: orbital moment || spin moment (extended to incude phi - hopefully)
!
                 slmom   = cos(thetai)*slmom + sin(thetai)* (cos(phii)*slxmom + sin(phii)*slymom)
                 clmom(3,n,1) = cos(thetai)*clmom(3,n,1) + sin(thetai)*&
                      (cos(phii)*clmom(1,n,1) + sin(phii)*clmom(2,n,1))
                 clmom(3,n,2) = cos(thetai)*clmom(3,n,2) + sin(thetai)*&
                      (cos(phii)*clmom(1,n,2) + sin(phii)*clmom(2,n,2))
                 WRITE (6,FMT=8030) n,slmom,(clmom(3,n,j),j=1,2)
                 WRITE (16,FMT=8030) n,slmom,(clmom(3,n,j),j=1,2)
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                 attributes = ''
                 WRITE(attributes(1),'(i0)') n
                 WRITE(attributes(2),'(f15.10)') slmom
                 WRITE(attributes(3),'(f15.10)') clmom(3,n,1)
                 WRITE(attributes(4),'(f15.10)') clmom(3,n,2)
                 CALL writeXMLElementFormPoly('orbMagMoment',(/'atomType      ','moment        ','spinUpCharge  ',&
                                                               'spinDownCharge'/),&
                                              attributes,reshape((/8,6,12,14,6,15,15,15/),(/4,2/)))
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!                WRITE (16,FMT=8030) n,slxmom,(clmom(1,n,j),j=1,2)
!                WRITE (16,FMT=8030) n,slymom,(clmom(2,n,j),j=1,2)
              END DO
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              CALL closeXMLElement('orbitalMagneticMomentsInMTSpheres')
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            END IF
         END IF
!     block 2 unnecessary for slicing: end
      END IF
 9020 FORMAT (/,/,10x,'orb. magnetic moments in the spheres:',/,10x,&
     &       'type',t22,'moment',t33,'spin-up',t43,'spin-down')
 8000 FORMAT (/,/,10x,'spin density at the nucleus:',/,10x,'type',t25,&
     &       'input%total',t42,'valence',t65,'core',t90,&
     &       'majority valence and input%total density',/)
 8010 FORMAT (i13,2x,3e20.8,5x,2e20.8)
 8020 FORMAT (/,/,2x,'-->  magnetic moments in the spheres:',/,2x,&
     &       'mm -->   type',t22,'moment',t33,'spin-up',t43,'spin-down')
 8030 FORMAT (2x,'--> mm',i8,2x,3f12.5)
!
      IF (sliceplot%slice) THEN
         OPEN (20,file='cdn_slice',form='unformatted',status='unknown')
         CALL wrtdop(stars,vacuum,atoms,sphhar, input,sym, 20, iter,rho,qpw,rht,rhtxy)
         IF (noco%l_noco) THEN
            WRITE (20) (cdom(k),k=1,stars%ng3)
            IF (input%film) THEN
               WRITE (20) ((cdomvz(j,ivac),j=1,vacuum%nmz),ivac=1,vacuum%nvac)
               WRITE (20) (((cdomvxy(j,k-1,ivac),j=1,vacuum%nmzxy),k=2,oneD%odi%nq2) ,ivac=1,vacuum%nvac)
            ENDIF
         ENDIF
         CLOSE(20) 
          CALL juDFT_error("slice OK",calledby="cdngen")
      END IF
!
      IF (noco%l_noco) THEN
!---> pk non-collinear
!--->    write output density matrix on file rhomat_out
!--->    first the diagonal elements of the density matrix
         OPEN (26,FILE='rhomat_out',FORM='unformatted',&
     &         STATUS='unknown')
         CALL wrtdop(stars,vacuum,atoms,sphhar, input,sym, 26, iter,rho,qpw,rht,rhtxy)
!--->    and then the off-diagonal part
         WRITE (26) (cdom(k),k=1,stars%ng3)
         IF (input%film) THEN
            WRITE (26) ((cdomvz(j,ivac),j=1,vacuum%nmz),ivac=1,vacuum%nvac)
            WRITE (26) (((cdomvxy(j,k-1,ivac),j=1,vacuum%nmzxy), k=2,oneD%odi%nq2),ivac=1,vacuum%nvac)
         ENDIF
         CLOSE (26)
!---> pk non-collinear
      ELSE
!      ----> write output density on unit 71
         CALL wrtdop(stars,vacuum,atoms,sphhar, input,sym, nt, iter,rho,qpw,rht,rhtxy)
         CLOSE (nt)
      ENDIF
      ENDIF

      DEALLOCATE (cdom,cdomvz,cdomvxy,qa21)
      DEALLOCATE (qpw,rhtxy,rho,rht,igq_fft)

      IF (sliceplot%slice) CALL juDFT_error("sliceplot%slice OK",calledby="cdngen")

      RETURN
      END SUBROUTINE cdngen
      END MODULE m_cdngen