wann_uHu_dmi.F 52.9 KB
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c*******************************************c
c   Set up uHu matrix necessary for         c
c   Wannier-based calc. of DMI              c
c*******************************************c
c   keyword is 'matrixuhu-dmi' in wann_inp  c
c*******************************************c
c    < u_{k+b1} | H_{k} | u_{\theta+b2} >   c
c                                           c
c   Contributions to Hamiltonian:           c
c       (i)   interstitial                  c
c       (ii)  muffin tin  (a) spherical     c
c                         (b) non-sph.      c
c                         (c) SOC           c
c       (iii) vacuum                        c
c*******************************************c
c                  J.-P. Hanke, Feb. 2016   c
c*******************************************c
      MODULE m_wann_uHu_dmi
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      USE m_juDFT
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      CONTAINS
      SUBROUTINE wann_uHu_dmi(
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     >      DIMENSION,stars,vacuum,atoms,sphhar,input,sym,mpi,banddos,
     >      lapw,oneD,noco,cell,
     >      l_real,l_dulo,l_noco,l_ss,lmaxd,ntypd,
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     >      neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
     >      nwdd,omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
     >      invsat,invsatnr,nkpt,taual,rmt,amat,bmat,bbmat,alph,
     >      beta,qss,sk2,phi2,odi,ods,irank,isize,n3d,nmzxyd,nmzd,
     >      jmtd,nlhd,nq3,nvac,invs,invs2,film,nlh,jri,ntypsd,
     >      ntypsy,jspins,nkptd,dx,n2d,rmsh,e1s,e2s,ulo_der,
     >      ustep,ig,k1d,k2d,k3d,rgphs,slice,kk,nnne,
     >      z1,nv2d,nmzxy,nmz,delz,zrfs,ig2,area,tau,zatom,nq2,kv2,nop2,
     >      volint,symor,pos,ef,irecl,l_soc,
     >      memd,lnonsph,clnu,lmplmd,mlh,nmem,llh,lo1l,
     >      theta,phi,soc_opt,
     >      l_ms,l_sgwf,l_socgwf,aux_latt_const,
     >      param_file,param_vec,nparampts,param_alpha,l_dim,l_nochi)

      use m_types
      use m_wann_mmnk_symm
      use m_wann_rw_eig
      use m_abcof
      use m_radfun
      use m_radflo
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      use m_cdnread
      use m_types
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      use m_loddop
      use m_constants, only : pimach
      use m_wann_projmethod
      use m_wann_abinv
      use m_wann_kptsrotate
      use m_wann_read_inp
      use m_matmul,only : matmul3,matmul3r
      use m_wann_maxbnd
      use m_wann_uHu_tlmplm2
      use m_wann_uHu_sph
      use m_wann_uHu_int
      use m_wann_uHu_soc
      use m_wann_uHu_vac
      use m_wann_uHu_od_vac
      use m_wann_uHu_util
      use m_wann_uHu_commat
      use m_wann_write_uHu
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      USE m_eig66_io
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      IMPLICIT NONE
#include "cpp_double.h"
#ifdef CPP_MPI
      include 'mpif.h'
      integer ierr(3)
      integer cpu_index
      integer stt(MPI_STATUS_SIZE)
#endif
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      TYPE(t_dimension),INTENT(IN) :: DIMENSION
      TYPE(t_stars),INTENT(IN)     :: stars
      TYPE(t_vacuum),INTENT(IN)    :: vacuum
      TYPE(t_atoms),INTENT(IN)     :: atoms
      TYPE(t_sphhar),INTENT(IN)    :: sphhar
      TYPE(t_input),INTENT(IN)     :: input
      TYPE(t_sym),INTENT(IN)       :: sym
      TYPE(t_mpi),INTENT(IN)       :: mpi
      TYPE(t_banddos),INTENT(IN)   :: banddos
      TYPE(t_lapw),INTENT(IN)      :: lapw
      TYPE(t_oneD),INTENT(IN)      :: oneD
      TYPE(t_noco),INTENT(IN)      :: noco
      TYPE(t_cell),INTENT(IN)      :: cell

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c     ..scalar arguments..
      character(len=20),intent(in) :: param_file
      type (od_inp), intent (in) :: odi
      type (od_sym), intent (in) :: ods
      logical, intent (in) :: invs,invs2,film,slice,symor,zrfs
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      logical, intent (in) :: l_real,l_noco,l_ss,l_soc,l_nochi
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      logical, intent (in) :: l_ms,l_sgwf,l_socgwf
      integer, intent (in) :: lmaxd,ntypd,neigd,nkptd,kk,nnne
      integer, intent (in) :: natd,nop,nvd,jspd,nbasfcn,nq2,nop2
      integer, intent (in) :: llod,nlod,ntype,nwdd,n3d,n2d
      integer, intent (in) :: nmzxyd,nmzd,jmtd,nlhd,nq3,nvac
      integer, intent (in) :: ntypsd,jspins,k1d,k2d,k3d
      integer, intent (in) :: irank,isize,nv2d,nmzxy,nmz
      integer, intent (in) :: irecl,memd,lmplmd,nparampts
      real,    intent (in) :: omtil,e1s,e2s,delz,area,z1,volint
      real,    intent (in) :: ef,theta,phi,aux_latt_const

c     ..array arguments..
      logical, intent (in) :: l_dulo(nlod,ntypd)
      logical, intent (in) :: soc_opt(ntype+2),l_dim(3)
      integer, intent (in) :: ig(-k1d:k1d,-k2d:k2d,-k3d:k3d)
      integer, intent (in) :: nlh(ntypsd),jri(ntypd),ntypsy(natd)
      integer, intent (in) :: nlo(ntypd),llo(nlod,ntypd),lapw_l(ntypd)
      integer, intent (in) :: invtab(nop),mrot(3,3,nop),ngopr(natd)
      integer, intent (in) :: neq(ntypd),lmax(ntypd)
      integer, intent (in) :: invsat(natd),invsatnr(natd),nkpt(nwdd)
      integer, intent (in) :: ulo_der(nlod,ntypd),ig2(n3d),kv2(2,n2d)
      integer, intent (in) :: mlh(memd,0:nlhd,ntypsd)
      integer, intent (in) :: nmem(0:nlhd,ntypsd)
      integer, intent (in) :: llh(0:nlhd,ntypsd),lnonsph(ntypd)
      integer, intent (in) :: lo1l(0:llod,ntypd)
      real,    intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
      real,    intent (in) :: taual(3,natd),rmt(ntypd),dx(ntypd)
      real,    intent (in) :: amat(3,3),bmat(3,3),bbmat(3,3)
      real,    intent (in) :: rmsh(jmtd,ntypd),tau(3,nop),zatom(ntype)
      real, intent (inout) :: alph(ntypd),beta(ntypd),qss(3)
      real,    intent (in) :: pos(3,natd),sk2(n2d),phi2(n2d)
      real,    intent (in) :: param_vec(3,nparampts)
      real,    intent (in) :: param_alpha(ntypd,nparampts)
      complex, intent (in) :: ustep(n3d)
      complex, intent (in) :: clnu(memd,0:nlhd,ntypsd)

c     ..allocatable arrays..
      integer, allocatable :: kveclo(:)   , nv(:)
      integer, allocatable :: kveclo_b(:) , nv_b(:)
      integer, allocatable :: kveclo_b2(:), nv_b2(:)
      integer, allocatable :: k1(:,:)   , k2(:,:)   , k3(:,:)
      integer, allocatable :: k1_b(:,:) , k2_b(:,:) , k3_b(:,:)
      integer, allocatable :: k1_b2(:,:), k2_b2(:,:), k3_b2(:,:)
      integer, allocatable :: irreduc(:),mapkoper(:)
      integer, allocatable :: irreduc_q(:),mapqoper(:)        
      integer, allocatable :: shiftkpt(:,:),pair_to_do(:,:)
      integer, allocatable :: shiftqpt(:,:),pair_to_do_q(:,:)  
      integer, allocatable :: maptopair(:,:,:)
      integer, allocatable :: maptopair_q(:,:,:)              
      integer, allocatable :: counts(:),displs(:)
      integer, allocatable :: gb(:,:,:),bpt(:,:)
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      integer, allocatable :: gb_q(:,:,:),bpt_q(:,:)
      INTEGER, ALLOCATABLE :: eig_idList(:)
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      real,    allocatable :: we(:),we_b(:),we_b2(:)
      real,    allocatable :: eigg(:)
      real,    allocatable :: vr(:,:,:),vz(:,:,:),vrf(:,:,:,:)
      real,    allocatable :: flo(:,:,:,:,:)
      real,    allocatable :: ff(:,:,:,:,:),gg(:,:,:,:,:)
      real,    allocatable :: us(:,:,:),uds(:,:,:),ulos(:,:,:)
      real,    allocatable :: dus(:,:,:),duds(:,:,:),dulos(:,:,:)
      real,    allocatable :: ddn(:,:,:),uulon(:,:,:),dulon(:,:,:)
      real,    allocatable :: uloulopn(:,:,:,:)
      real,    allocatable :: kdiff(:,:),qdiff(:,:),zero_qdiff(:,:)
      real,    allocatable :: kdiff2(:,:)
      complex, allocatable :: vpw(:,:),vzxy(:,:,:,:)
      complex, allocatable :: uHu(:,:,:,:,:)
      complex, allocatable :: acof_b(:,:,:),acof_b2(:,:,:)
      complex, allocatable :: bcof_b(:,:,:),bcof_b2(:,:,:)
      complex, allocatable :: ccof_b(:,:,:,:),ccof_b2(:,:,:,:)
      complex, allocatable :: tdd(:,:,:,:,:),tdu(:,:,:,:,:)
      complex, allocatable :: tud(:,:,:,:,:),tuu(:,:,:,:,:)
      complex, allocatable :: tdd_soc(:,:,:,:,:),tdu_soc(:,:,:,:,:)
      complex, allocatable :: tud_soc(:,:,:,:,:),tuu_soc(:,:,:,:,:)
      complex, allocatable :: tdulo(:,:,:,:,:,:),tuulo(:,:,:,:,:,:)
      complex, allocatable :: tulod(:,:,:,:,:,:),tulou(:,:,:,:,:,:)
      complex, allocatable :: tuloulo(:,:,:,:,:,:,:)
      complex, allocatable :: tdulo_soc(:,:,:,:,:,:),
     >                        tuulo_soc(:,:,:,:,:,:)
      complex, allocatable :: tulod_soc(:,:,:,:,:,:),
     >                        tulou_soc(:,:,:,:,:,:)
      complex, allocatable :: tuloulo_soc(:,:,:,:,:,:,:)

c     ..local arrays..
      character(len=2) :: spin012(0:2)
      data spin012/'  ', '.1', '.2'/
      character(len=3) :: spin12(2)
      data   spin12/'WF1' , 'WF2'/
      character(len=8) :: name(10)
      integer :: n_bands(0:neigd),ngopr1(natd)
      real    :: bkpt(3),bkpt_b(3),bkpt_b2(3),bkrot(3)
      real    :: eig(neigd),eig_b(neigd),eig_b2(neigd)
      real    :: uuilon(nlod,ntypd),duilon(nlod,ntypd)
      real    :: ulouilopn(nlod,nlod,ntypd)
      real    :: ello(nlod,ntypd,max(2,jspd)),evac(2,max(2,jspd))
      real    :: epar(0:lmaxd,ntypd,max(2,jspd)),evdu(2,max(jspd,2))
      real    :: qpt_i(3),qptb_i(3)
      real    :: alph_i(ntypd),alphb_i(ntypd)
      real    :: beta_i(ntypd),betab_i(ntypd)
      real    :: cp_time(9)

c     ..local scalars..
      character(len=6) :: filename
      character(len=8) :: dop,iop
      character(len=12) fending
      character(len=30) fstart
      type(t_wann) :: wann
      logical :: l_p0,l_bkpts,l_proj,l_file
      logical :: l_bqpts,l_gwf,l_exist
      logical :: l_skip_sph,l_skip_non,l_skip_soc
      logical :: l_skip_int,l_skip_vac,l_skip_loc
      integer :: lmd,nlotot,n,iter,ikpt,ikpt_b,ikpt_b2,iqpt,iqpt_b
      integer :: addnoco,addnoco2,funbas,loplod,igvm2
      integer :: nn,nkpts,i,j,l,i_rec,m,nwf,nwfp
      integer :: jsp_start,jsp_end,nrec,nrec_b,nrec1
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      integer :: nodeu,noded,n_size,na,n_rank,nbnd,numbands,eig_id
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      integer :: i1,i2,i3,in,lda
      integer :: nmat,nmat_b,nmat_b2,nmat_qb
      integer :: nbands,nbands_b,nbands_b2,nbands_qb
      integer :: nslibd,nslibd_b,nslibd_b2,nslibd_qb
      integer :: noccbd,noccbd_b,noccbd_b2,noccbd_qb
      integer :: kptibz,kptibz_b,kptibz_b2
      integer :: qptibz, qptibz_b
      integer :: oper,oper_b,oper_b2,oper_q, oper_qb
      integer :: nwfs,nntot,nntot2,nntot_q,fullnkpts,fullnqpts
      integer :: kpt,qpt,j1,j2,j3,k,ikpt_help,iqpt_help
      integer :: wannierspin,jspin,jspin_b,jspin2
      integer :: jspin3,jspin4,jspin5,tspin,tspin2
      integer :: n_start,n_end,mlotot,mlolotot,err
      integer :: mlot_d,mlolot_d,ilo,dir,length
      integer :: npotmatfile,ig3,maxvac,irec,imz,ivac,ipot
      integer :: funit_start,band_help,sign2
      integer :: doublespin,doublespin_max,doublespin_start,nrec5
      integer :: aoff,d1,d10,d100
      real    :: tpi,wronk,wk,wk_b,wk_b2
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      real    :: t0,t00,t1,t_myTlmplm,t_init
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      real    :: t_int,t_sph,t_vac,t_abcof,t_eig,t_total
      real    :: efermi,htr2ev
      real    :: theta_i, thetab_i, phi_i, phib_i,dth,dph
      complex :: nsfactor,nsfactor_b,nsfactor_b2
      complex :: ci,chi,chi2

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      TYPE(t_usdus) :: usdus
      TYPE(t_zmat)  :: zMat, zzMat, zMat_b, zMat_b2
      TYPE(t_lapw)  :: lapw_b, lapw_b2

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      if(.not.l_socgwf) stop 'wann_uHu_dmi only with l_socgwf=T'
      if(l_sgwf) stop 'wann_uHu_dmi only with l_sgwf=F'
      if(l_noco) stop 'noco and dmi not implemented'

      if(irank.eq.0) write(*,*)'Wannier-based DMI interpolation'
c      stop 'temporary_stop'

c     ..initializations..
      call cpu_time(t00)

      ci = cmplx(0.,1.)
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      t_init = 0.; t_myTlmplm = 0.; t_eig = 0.
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      t_abcof = 0.; t_int = 0.; t_sph = 0.
      t_vac = 0.; t_total = 0.
      htr2ev = 27.2
      nntot_q = 1
      fullnqpts = 1
      funit_start = 5000

      aoff = iachar('1')-1
      d1  = mod(irank,10)
      IF (irank < 100) THEN
        d10 = int( (irank + 0.5)/10 )
        fstart = 'eig'//achar(d10+aoff)//achar(d1+aoff)
      ELSE
        d10 = mod((irank-d1)/10,10)
        d100 = (irank-10*d10-d1)/100
        IF ( d100.GE.10 ) d100 = d100 + iachar('7')
        fstart =
     +  'eig'//achar(d100+aoff)//achar(d10+aoff)//achar(d1+aoff)
      ENDIF


      ngopr1(:)=1

      l_p0 = .false.
      if (irank.eq.0) l_p0 = .true.

      tpi = 2* pimach()
      lmd = lmaxd*(lmaxd+2)

!!!   should be changed in case the windows are really used
      nkpts = maxval(nkpt(:))

      ! do we have to construct GWF ?
      l_gwf = .false.
      l_gwf = l_sgwf.or.l_socgwf 
      

c-----read the input file to determine what to do
      call wann_read_inp(
     >         l_p0,
     <         wann)

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      if(wann%l_byenergy.and.wann%l_byindex) CALL juDFT_error
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     +     ("byenergy.and.byindex",calledby ="wannier")
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      if(wann%l_byenergy.and.wann%l_bynumber) CALL juDFT_error
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     +     ("byenergy.and.bynumber",calledby ="wannier")
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      if(wann%l_bynumber.and.wann%l_byindex) CALL juDFT_error
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     +     ("bynumber.and.byindex",calledby ="wannier")
      if(.not.(wann%l_bynumber.or.wann%l_byindex.or.wann%l_byenergy))
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     &     CALL juDFT_error("no rule to sort bands",calledby ="wannier")
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      efermi=ef
      if(.not.wann%l_fermi)efermi=0.0

#ifdef CPP_MPI
         call MPI_BARRIER(MPI_COMM_WORLD,ierr)
#endif

c**************************************************************
c   for bzsym=.true.: determine mapping between kpts and w90kpts
c**************************************************************
      if (wann%l_bzsym) then
         l_file=.false.
         inquire(file='w90kpts',exist=l_file)
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         if(.not.l_file)  CALL juDFT_error
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     +        ("w90kpts not found, needed if bzsym",calledby ="wannier")
         open(412,file='w90kpts',form='formatted')
         read(412,*)fullnkpts
         close(412)
         if(l_p0)print*,"fullnkpts=",fullnkpts
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         if(fullnkpts<nkpts) CALL juDFT_error("fullnkpts.lt.nkpts"
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     +        ,calledby ="wannier")
         allocate(irreduc(fullnkpts),mapkoper(fullnkpts))
         allocate(shiftkpt(3,fullnkpts))
         l_file=.false.
         inquire(file='kptsmap',exist=l_file)
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         if(.not.l_file)  CALL juDFT_error
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     +        ("kptsmap not found, needed if bzsym",calledby ="wannier")
         open(713,file='kptsmap')
         do i=1,fullnkpts
            read(713,*)kpt,irreduc(i),mapkoper(i),shiftkpt(:,i)
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            if(kpt/=i) CALL juDFT_error("kpt.ne.i",calledby ="wannier")
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            if(l_p0)print*,i,irreduc(i),mapkoper(i)
         enddo
         close(713)
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         if(maxval(irreduc(:))/=nkpts) CALL juDFT_error
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     +        ("max(irreduc(:))/=nkpts",calledby ="wannier")
      else
         fullnkpts=nkpts
      endif


      if(l_gwf) fullnqpts = nparampts


      nrec = 0
      if(l_p0)then
      write (*,*) 'fermi energy:',efermi
      write (*,*) 'emin,emax=',e1s,e2s
      write (*,*) 'nbasfcn =',nbasfcn
      endif
      nlotot = 0
      mlotot = 0
      mlolotot = 0
      do n = 1, ntype
        mlotot = mlotot + nlo(n)
        mlolotot = mlolotot + nlo(n)*(nlo(n)+1)/2
        do l = 1,nlo(n)
          nlotot = nlotot + neq(n) * ( 2*llo(l,n) + 1 )
        enddo
      enddo


      allocate(counts(0:isize-1),displs(0:isize-1))
      call array_split(fullnkpts,isize,counts,displs)

c**********************************************************
ccccccccccccccc   read in the bkpts file  ccccccccccccccccc
c**********************************************************
       l_bkpts = .false.
       inquire (file='bkpts',exist=l_bkpts)
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       if (.not.l_bkpts)  CALL juDFT_error("need bkpts for matrixmmn"
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     +      ,calledby ="wannier")
       open (202,file='bkpts',form='formatted',status='old')
       rewind (202)
       read (202,'(i4)') nntot
       if(l_p0)then
       write (*,*) 'nntot=',nntot
       write(*,*) 'fullnkpts=',fullnkpts
       write(*,*) 'nkpts=',nkpts
       endif
       allocate ( gb(1:3,1:nntot,1:fullnkpts),bpt(1:nntot,1:fullnkpts))
       do ikpt=1,fullnkpts
        do nn=1,nntot
         read (202,'(2i6,3x,3i4)')
     &     ikpt_help,bpt(nn,ikpt),(gb(i,nn,ikpt),i=1,3)
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         if (ikpt/=ikpt_help)  CALL juDFT_error("ikpt.ne.ikpt_help"
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     +        ,calledby ="wannier")       
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         if (bpt(nn,ikpt)>fullnkpts) CALL juDFT_error("bpt.gt.fullnkpts"
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     +        ,calledby ="wannier")
        enddo
       enddo
       close (202)
        allocate(kdiff(3,nntot))

c**********************************************************
ccccccccccccccc   read in the bqpts file  ccccccccccccccccc         
c**********************************************************
      if (l_gwf.or.l_ms) then ! for Omega functional minimization
       l_bqpts = .false.
       inquire (file='bqpts',exist=l_bqpts)
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       if (.not.l_bqpts)  CALL juDFT_error("need bqpts for matrixmmn"
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     +     ,calledby ="wannier")
       open (202,file='bqpts',form='formatted',status='old')
       rewind (202)
       read (202,'(i4)') nntot_q
       if(l_p0)then
       write (*,*) 'nntot_q=',nntot_q
       write(*,*) 'fullnqpts=',fullnqpts
       endif
       allocate ( gb_q(1:3,1:nntot_q,1:fullnqpts),
     &            bpt_q(1:nntot_q,1:fullnqpts))
       do iqpt=1,fullnqpts
        do nn=1,nntot_q
         read (202,'(2i6,3x,3i4)')
     &     iqpt_help,bpt_q(nn,iqpt),(gb_q(i,nn,iqpt),i=1,3)
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         if (iqpt/=iqpt_help)  CALL juDFT_error("iqpt.ne.iqpt_help"
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     +        ,calledby ="wannier")
         if (bpt_q(nn,iqpt)>fullnqpts)
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     &        CALL juDFT_error("bpt_q.gt.fullnqpts",calledby ="wannier")
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        enddo
       enddo
       close (202)
        allocate(qdiff(3,nntot_q))
        allocate(zero_qdiff(3,nntot_q))
        zero_qdiff=0.0
      endif                                                        


! when treating gen. WF for spin spirals, the Brillouin zone
! of q-points is twice as large compared to k-BZ. Thus,
! the G-vectors connecting neighbors across the boundary
! need to be doubled
      if(l_sgwf) gb_q = 2*gb_q    
      if(l_socgwf) gb_q = 2*gb_q 

      if(wann%l_finishgwf) goto 9110
c********************************************************
c      find symmetry-related elements in mmkb
c********************************************************
         allocate(maptopair(3,fullnkpts,nntot))
         allocate(pair_to_do(fullnkpts,nntot))
         call wann_mmnk_symm(
     >     fullnkpts,nntot,bpt,gb,wann%l_bzsym,
     >     irreduc,mapkoper,l_p0,film,nop,invtab,mrot,odi%d1,
     >     tau,
     <     pair_to_do,maptopair,kdiff,.false.,param_file)

      ! do the same for q-points to construct GWFs
      if(l_gwf)then 
         allocate(maptopair_q(3,fullnqpts,nntot_q))
         allocate(pair_to_do_q(fullnqpts,nntot_q))
         call wann_mmnk_symm(
     >     fullnqpts,nntot_q,bpt_q,gb_q,wann%l_bzsym,
     >     irreduc_q,mapqoper,l_p0,.false.,1,invtab(1),mrot(:,:,1),
     >     .false.,tau,
     <     pair_to_do_q,maptopair_q,qdiff,.true.,param_file)
      endif


      nntot2 = 1
      allocate(kdiff2(3,nntot2))
      kdiff2 = 0.0

c*********************************************************
cccccccccccccccc   initialize the potential   cccccccccccc
c*********************************************************

      if(.not. l_noco) then
       allocate ( vpw(n3d,jspd),vzxy(nmzxyd,odi%n2d-1,2,jspd) )
      else
       allocate ( vpw(n3d,4),vzxy(nmzxyd,odi%n2d-1,2,4) )
      endif

      allocate ( vz(nmzd,2,4) )
      allocate ( vrf(jmtd,0:nlhd,ntypd,jspd) )
      allocate ( vr(jmtd,ntypd,jspd) )

      open (8,file='pottot',form='unformatted',status='old')
      rewind (8)
 
484 485 486
      call loddop(stars,vacuum,atoms,sphhar,input,sym,
     >            8,
     <            iter,vrf,vpw,vz,vzxy)
487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552

      close (8)

      do jspin = 1,jspins
        do n = 1, ntype
          do j = 1,jri(n)
            vr(j,n,jspin) = vrf(j,0,n,jspin)
          enddo
        enddo
      enddo

      if(.not. film) deallocate(vz,vzxy)

      if(l_noco)then
         npotmatfile=25

         OPEN (npotmatfile,FILE='potmat',FORM='unformatted',
     +                  STATUS='old')
c--->    load the interstitial potential
         READ (npotmatfile) (vpw(ig3,1),ig3=1,n3d)
         READ (npotmatfile) (vpw(ig3,2),ig3=1,n3d)
         READ (npotmatfile) (vpw(ig3,3),ig3=1,n3d)
         vpw(:,4) = conjg(vpw(:,3))
         if(film) then
          maxvac=2
          if(odi%d1)maxvac=1
          DO ivac = 1,maxvac
c--->       if the two vacuua are equivalent, the potential file has to
c--->       be backspaced, because the potential is the same at both
c--->       surfaces of the film
            IF ((ivac.EQ.2) .AND. (nvac.EQ.1)) THEN
               DO irec = 1,4
                  BACKSPACE (npotmatfile)
               ENDDO
            ENDIF
c--->       load the non-warping part of the potential
            READ (npotmatfile)((vz(imz,ivac,ipot),imz=1,nmzd),ipot=1,4)

c--->       load the warping part of the potential
            if(.not.odi%d1)then
               DO ipot = 1,3
                  READ (npotmatfile)((vzxy(imz,igvm2,ivac,ipot),
     +                           imz=1,nmzxy),igvm2=1,nq2-1)
               ENDDO   
            else
               DO ipot = 1,3
                  READ (npotmatfile)((vzxy(imz,igvm2,ivac,ipot),
     +                           imz=1,nmzxy),igvm2=1,odi%n2d-1)
               ENDDO   
            endif   
            vzxy(:,:,:,4) = conjg(vzxy(:,:,:,3))
          enddo   
         endif
         CLOSE (npotmatfile)
      endif   
   

      if(film .and. l_p0) write(*,*)'nvac',nvac

cccccccccccccccc   end of the potential part  ccccccccccc
      wannierspin=jspd
      if(l_soc) wannierspin=2
     
      allocate ( flo(ntypd,jmtd,2,nlod,2) )
      allocate ( ff(ntypd,jmtd,2,0:lmaxd,2) )
      allocate ( gg(ntypd,jmtd,2,0:lmaxd,2) )
553 554 555 556 557 558 559 560 561 562
      allocate ( usdus%us(0:lmaxd,ntypd,2) )
      allocate ( usdus%uds(0:lmaxd,ntypd,2) )
      allocate ( usdus%dus(0:lmaxd,ntypd,2) )
      allocate ( usdus%duds(0:lmaxd,ntypd,2) )
      allocate ( usdus%ddn(0:lmaxd,ntypd,2) )
      allocate ( usdus%ulos(nlod,ntypd,2) )
      allocate ( usdus%dulos(nlod,ntypd,2) )
      allocate ( usdus%uulon(nlod,ntypd,2) )
      allocate ( usdus%dulon(nlod,ntypd,2) )
      allocate ( usdus%uloulopn(nlod,nlod,ntypd,2) )
563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646

      allocate ( kveclo(nlotot),nv(wannierspin) )
      allocate ( kveclo_b(nlotot),nv_b(wannierspin) )
      allocate ( kveclo_b2(nlotot),nv_b2(wannierspin) )
      allocate ( k1(nvd,wannierspin),k2(nvd,wannierspin),
     &           k3(nvd,wannierspin) )
      allocate ( k1_b(nvd,wannierspin),k2_b(nvd,wannierspin),
     &           k3_b(nvd,wannierspin) )
      allocate ( k1_b2(nvd,wannierspin),k2_b2(nvd,wannierspin),
     &           k3_b2(nvd,wannierspin) )

      doublespin_start=1
      if(l_noco.or.l_soc) then
         doublespin_max=4
      else
         doublespin_max=wannierspin
      endif

      l_skip_int = .false.; l_skip_soc = .false.; l_skip_vac = .false.
      l_skip_sph = .false.; l_skip_non = .false.; l_skip_loc = .false.
      inquire(file='debug_uHu',exist=l_exist)
      if(l_exist) then
       open(888,file='debug_uHu')
       read(888,*)l_skip_int
       read(888,*)l_skip_sph
       read(888,*)l_skip_non
       read(888,*)l_skip_soc
       read(888,*)l_skip_loc
       read(888,*)l_skip_vac
       read(888,*)doublespin_max 
       read(888,*)doublespin_start 
       close(888)
       if(l_p0) then
        write(*,*)'skip INT :',l_skip_int
        write(*,*)'skip SPH :',l_skip_sph
        write(*,*)'skip NON :',l_skip_non
        write(*,*)'skip SOC :',l_skip_soc
        write(*,*)'skip LOC :',l_skip_loc
        write(*,*)'skip VAC :',l_skip_vac
        write(*,*)'doublespin_max:',doublespin_max
       endif
      endif

      allocate( tdd(0:lmd,0:lmd,ntypd,nntot*nntot2,4) )
      allocate( tdu(0:lmd,0:lmd,ntypd,nntot*nntot2,4) )
      allocate( tud(0:lmd,0:lmd,ntypd,nntot*nntot2,4) )
      allocate( tuu(0:lmd,0:lmd,ntypd,nntot*nntot2,4) )
      allocate( tdd_soc(0:lmd,0:lmd,ntypd,nntot*nntot2,2) )
      allocate( tdu_soc(0:lmd,0:lmd,ntypd,nntot*nntot2,2) )
      allocate( tud_soc(0:lmd,0:lmd,ntypd,nntot*nntot2,2) )
      allocate( tuu_soc(0:lmd,0:lmd,ntypd,nntot*nntot2,2) )
      allocate( tdulo(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot2,4) )
      allocate( tuulo(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot2,4) )
      allocate( tulou(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot2,4) )
      allocate( tulod(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot2,4) )
      allocate( tuloulo(nlod,-llod:llod,nlod,-llod:llod,
     >                  ntypd,nntot*nntot2,4) )
      allocate( tdulo_soc(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot2,2) )
      allocate( tuulo_soc(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot2,2) )
      allocate( tulou_soc(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot2,2) )
      allocate( tulod_soc(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot2,2) )
      allocate( tuloulo_soc(nlod,-llod:llod,nlod,-llod:llod,
     >                  ntypd,nntot*nntot2,2) )

      tuu = cmplx(0.,0.); tdu = cmplx(0.,0.)
      tud = cmplx(0.,0.); tdd = cmplx(0.,0.)
      tuu_soc = cmplx(0.,0.); tdu_soc = cmplx(0.,0.)
      tud_soc = cmplx(0.,0.); tdd_soc = cmplx(0.,0.)
      tuulo = cmplx(0.,0.); tdulo = cmplx(0.,0.)
      tulou = cmplx(0.,0.); tulod = cmplx(0.,0.)
      tuloulo = cmplx(0.,0.)
      tuulo_soc = cmplx(0.,0.); tdulo_soc = cmplx(0.,0.)
      tulou_soc = cmplx(0.,0.); tulod_soc = cmplx(0.,0.)
      tuloulo_soc = cmplx(0.,0.)


      call cpu_time(t1)
      t_init = t1-t00

c*****************************************************************c
c                         START Q LOOP                            c
c*****************************************************************c
      do 314 iqpt = 1,fullnqpts  ! loop by q-points starts

647 648
       ALLOCATE(eig_idList(nntot_q))

649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668
        qptibz=iqpt                          
        if(wann%l_bzsym .AND. l_gwf) qptibz=irreduc_q(iqpt)
        if(wann%l_bzsym .AND. l_gwf) oper_q=mapqoper(iqpt)

       qpt_i = qss
       alph_i = alph
       beta_i = beta
       theta_i = theta
       phi_i = phi
       if(l_sgwf.or.l_ms) then
          qpt_i(:) = param_vec(:,qptibz)
          alph_i(:) = param_alpha(:,qptibz)
       elseif(l_socgwf) then 
          if(l_dim(2)) phi_i = tpi*param_vec(2,qptibz)
          if(l_dim(3)) theta_i = tpi*param_vec(3,qptibz)
       endif

       IF (l_gwf) THEN
          do iqpt_b=1,nntot_q
            WRITE(fending,'("_",i4.4)')bpt_q(iqpt_b,iqpt)
669
            eig_idList(iqpt_b)=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,
670 671 672 673 674 675 676 677 678
     +                  DIMENSION%neigd,
     +                  nkpts,wannierspin,atoms%lmaxd,
     +                  atoms%nlod,atoms%ntype,atoms%nlotot,
     +                  l_noco,.FALSE.,l_real,l_soc,.FALSE.,
     +                  mpi%n_size,filename=trim(fstart)//fending,
     +                  layers=vacuum%layers,nstars=vacuum%nstars,
     +                  ncored=DIMENSION%nstd,nsld=atoms%nat,
     +                  nat=atoms%nat,l_dos=banddos%dos.OR.input%cdinf,
     +                  l_mcd=banddos%l_mcd,l_orb=banddos%l_orb)
679 680
          enddo
        WRITE(fending,'("_",i4.4)')qptibz
681 682 683 684 685 686 687 688 689
        eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,DIMENSION%neigd,
     +                  nkpts,wannierspin,atoms%lmaxd,
     +                  atoms%nlod,atoms%ntype,atoms%nlotot,
     +                  l_noco,.FALSE.,l_real,l_soc,.FALSE.,
     +                  mpi%n_size,filename=trim(fstart)//fending,
     +                  layers=vacuum%layers,nstars=vacuum%nstars,
     +                  ncored=DIMENSION%nstd,nsld=atoms%nat,
     +                  nat=atoms%nat,l_dos=banddos%dos.OR.input%cdinf,
     +                  l_mcd=banddos%l_mcd,l_orb=banddos%l_orb)
690 691
       ELSEIF(l_ms) THEN
        WRITE(fending,'("_",i4.4)')qptibz
692 693 694 695 696 697 698 699 700
        eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,DIMENSION%neigd,
     +                  nkpts,wannierspin,atoms%lmaxd,
     +                  atoms%nlod,atoms%ntype,atoms%nlotot,
     +                  l_noco,.FALSE.,l_real,l_soc,.FALSE.,
     +                  mpi%n_size,filename=trim(fstart)//fending,
     +                  layers=vacuum%layers,nstars=vacuum%nstars,
     +                  ncored=DIMENSION%nstd,nsld=atoms%nat,
     +                  nat=atoms%nat,l_dos=banddos%dos.OR.input%cdinf,
     +                  l_mcd=banddos%l_mcd,l_orb=banddos%l_orb)
701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748
       ELSE
          fending=''
       ENDIF ! l_gwf.or.l_ms
       nrec=0
       nrec_b=0

c****************************************************
c cycle by spins starts! 
c****************************************************
      do 110 doublespin=doublespin_start,doublespin_max   ! cycle by spins
         if(l_p0) write(*,*)'spin loop:',doublespin

c         jspin=mod(doublespin+1,2)+1
c         jspin_b=jspin
c         if(doublespin.eq.3) jspin_b=2
c         if(doublespin.eq.4) jspin_b=1
         jspin_b=mod(doublespin+1,2)+1
         jspin=jspin_b
         if(doublespin.eq.3) jspin=2
         if(doublespin.eq.4) jspin=1

         nrec_b = nrec

         if(.not.l_noco) then
            nrec = (jspin-1)*nkpts
            nrec_b = (jspin_b-1)*nkpts
         endif

c...read number of bands and wannier functions from file proj

c..reading the proj.1 / proj.2 / proj file
       l_proj=.false.  
       do j=jspin,0,-1
         inquire(file=trim('proj'//spin012(j)),exist=l_proj)
         if(l_proj)then
            filename='proj'//spin012(j)
            exit
         endif
       enddo

       if(l_proj)then
         open (203,file=trim(filename),status='old')
         rewind (203)
         read (203,*) nwfs,numbands
         rewind (203)
         close (203)
       elseif(wann%l_projmethod.or.wann%l_bestproj
     &                         .or.wann%l_matrixamn)then
749
          CALL juDFT_error("no proj/proj.1/proj.2",calledby ="wannier")
750 751 752 753 754 755 756 757 758 759 760 761
       endif  


       jspin2=jspin
       if(l_soc .and. jspins.eq.1)jspin2=1
       jsp_start = jspin ; jsp_end = jspin

cccccccccccc   read in the eigenvalues and vectors   cccccc
       do jspin5=1,2
       jsp_start=jspin5; jsp_end=jspin5
       nrec5=0
       if(.not.l_noco) nrec5 = (jspin5-1)*nkpts
762 763 764 765

       call cdn_read0(eig_id,irank,isize,jspin5,jspd,l_noco, !wannierspin instead of jspd?
     <                ello,evac,epar,bkpt,wk,n_bands,n_size)

766 767 768 769 770 771 772 773
       enddo

c..   now we want to define the maximum number of the bands by all kpts
      nbnd = 0
      i_rec = 0 ; n_rank = 0

      if(l_p0)then         
         call wann_maxbnd(
774
     >            eig_id,
775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815
     >            lmaxd,ntypd,nlod,neigd,nvd,wannierspin,
     >            isize,jspin,nbasfcn,nlotot,
     >            l_ss,l_noco,nrec,fullnkpts,irecl,
     >            wann%l_bzsym,wann%l_byindex,wann%l_bynumber,
     >            wann%l_byenergy,
     >            irreduc,odi,wann%band_min(jspin),
     >            wann%band_max(jspin),
     >            numbands,e1s,e2s,efermi,nkpts,
     <            nbnd,l_gwf,iqpt)      
         write(*,*)'iqpt=',iqpt,'nbnd=',nbnd 
      endif!l_p0

! nbnd is calculated for process zero and is sent here to the others
#ifdef CPP_MPI
      if(l_p0)then
         do cpu_index=1,isize-1
      call MPI_SEND(nbnd,1,MPI_INTEGER,cpu_index,1,MPI_COMM_WORLD,ierr)
         enddo
      else
       call MPI_RECV(nbnd,1,MPI_INTEGER,0,1,MPI_COMM_WORLD,stt,ierr)
      endif
#endif
     
c##################################################################
         if(.not.allocated(uHu)) then
            allocate(uHu(nbnd,nbnd,nntot_q,nntot,counts(irank)))
            uHu = cmplx(0.,0.)
         endif



      if(iqpt.eq.1) then

      do jspin4=1,2
         jspin3=jspin4
         if(jspins.eq.1) jspin3=1
      na = 1
      do 40 n = 1,ntype
       do 30 l = 0,lmax(n)
c...compute the l-dependent, k-independent radial MT- basis functions
         call radfun(
816 817 818 819
     >              l,n,jspin4,epar(l,n,jspin3),vr(1,n,jspin3),atoms,
     <              ff(n,:,:,l,jspin4),gg(n,:,:,l,jspin4),usdus,
     <              nodeu,noded,wronk)

820 821 822
   30  continue
c...and the local orbital radial functions
       do ilo = 1, nlo(n)
823

824
         call radflo(
825 826 827 828
     >             atoms,n,jspin4,ello(:,:,jspin3),vr(1,n,jspin3),
     >             ff(n,1:,1:,0:,jspin4),gg(n,1:,1:,0:,jspin4),mpi,
     <             usdus,uuilon,duilon,ulouilopn,flo(n,:,:,:,jspin4))

829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856
       enddo
c       na = na + neq(n)
   40 continue
      enddo!jspin3


         if(l_p0) write(*,'(4(a,i1),a)')'< ',jspin,' | H_MT(',jspin,',',
     >                                       jspin,') | ',jspin_b,' >'
         jspin3=jspin
         if(jspins.eq.1) jspin3=1
         call cpu_time(t0)
         call wann_uHu_tlmplm2(
     >        memd,nlhd,ntypsd,ntypd,jmtd,lmaxd,jspd,ntype,dx,
     >        rmsh,jri,lmax,ntypsy,natd,lnonsph,lmd,lmplmd,clnu,
     >        mlh,nmem,llh,nlh,neq,irank,mlotot,mlolotot,
     >        vrf(:,:,:,jspin3),nlod,llod,loplod,ello(1,1,jspin3),
     >        llo,nlo,lo1l,l_dulo,ulo_der,ff(:,:,:,:,jspin),
     >        gg(:,:,:,:,jspin),flo(:,:,:,:,jspin),
     >        ff(:,:,:,:,jspin_b),gg(:,:,:,:,jspin_b),
     >        flo(:,:,:,:,jspin_b),kdiff,kdiff2,nntot,nntot2,bmat,bbmat,
     >        vr(1,1,jspin3),epar(0,1,1),invsat,jspin,jspin_b,
     >        l_skip_sph,l_skip_non,l_skip_loc,
     <        tuu(:,:,:,:,doublespin),tud(:,:,:,:,doublespin),
     >        tdu(:,:,:,:,doublespin),tdd(:,:,:,:,doublespin),
     >        tuulo(:,:,:,:,:,doublespin),tulou(:,:,:,:,:,doublespin),
     >        tdulo(:,:,:,:,:,doublespin),tulod(:,:,:,:,:,doublespin),
     >        tuloulo(:,:,:,:,:,:,doublespin))
         call cpu_time(t1)
857
         t_myTlmplm = t_myTlmplm + t1-t0
858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879

      endif!iqpt.eq.1

      if(l_soc.and. (.not.l_skip_soc)) then

          tuu_soc = cmplx(0.,0.); tdu_soc = cmplx(0.,0.)
          tdd_soc = cmplx(0.,0.); tud_soc = cmplx(0.,0.)
          tuulo_soc = cmplx(0.,0.); tdulo_soc = cmplx(0.,0.)
          tulou_soc = cmplx(0.,0.); tulod_soc = cmplx(0.,0.)
          tuloulo_soc = cmplx(0.,0.)

         do tspin=1,2
          jspin5=jspin
          if(tspin.eq.2) then
           if(jspin.eq.1) jspin5=2
           if(jspin.eq.2) jspin5=1
          endif
         if(l_p0) write(*,'(4(a,i1),a,f9.6)')
     >         '< ',jspin,' | H_SO(',jspin,',',jspin5,') | ',
     >              jspin_b,' >  for theta=',theta_i
         call cpu_time(t0)
         call wann_uHu_soc(
880
     >     input,atoms,
881 882 883 884 885 886 887 888 889 890 891 892 893 894 895
     >     ntypd,jmtd,lmaxd,jspd,
     >     ntype,dx,rmsh,jri,lmax,natd,
     >     lmd,lmplmd,neq,irank,
     >     nlod,llod,loplod,ello,llo,nlo,lo1l,l_dulo,ulo_der,
     >     ff(:,:,:,:,jspin),gg(:,:,:,:,jspin),flo(:,:,:,:,jspin),
     >     ff(:,:,:,:,jspin_b),gg(:,:,:,:,jspin_b),flo(:,:,:,:,jspin_b),
     >     kdiff,kdiff2,nntot,nntot2,bmat,bbmat,
     >     vr,epar,jspin,jspin5,jspins,
     >     .true.,theta_i,phi_i,alph_i,beta_i,l_noco,l_skip_loc,
     <     tuu_soc(:,:,:,:,tspin),tud_soc(:,:,:,:,tspin),
     >     tdu_soc(:,:,:,:,tspin),tdd_soc(:,:,:,:,tspin),
     >     tuulo_soc(:,:,:,:,:,tspin),tulou_soc(:,:,:,:,:,tspin),
     >     tdulo_soc(:,:,:,:,:,tspin),tulod_soc(:,:,:,:,:,tspin),
     >     tuloulo_soc(:,:,:,:,:,:,tspin))
         call cpu_time(t1)
896
         t_myTlmplm = t_myTlmplm + t1-t0
897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916
         enddo!tspin 
      endif!l_soc

      !endif!iqpt.eq.1

      i_rec = 0 ; n_rank = 0
      
c****************************************************************
c.. loop by kpoints starts!      each may be a separate task
c****************************************************************
      if(l_p0) write(*,*)'start k-loop'
      do 10 ikpt = wann%ikptstart,fullnkpts  ! loop by k-points starts
        kptibz=ikpt
        if(wann%l_bzsym) kptibz=irreduc(ikpt)
        if(wann%l_bzsym) oper=mapkoper(ikpt)

        if(kpt_on_node(ikpt,isize,counts,displs).eq.irank) then
        i_rec = i_rec + 1
c      if (mod(i_rec-1,isize).eq.irank) then

917
      allocate (eigg(neigd))
918 919 920 921 922 923

          n_start=1
          n_end=neigd
 
      call cpu_time(t0)
      ! get current bkpt vector
924 925 926 927
      CALL cdn_read(
     >              eig_id,
     >              nvd,jspd,irank,isize,kptibz,jspin,nbasfcn, !wannierspin instead of jspd?
     >              l_ss,l_noco,neigd,n_start,n_end,
928
     <              nmat,nv,ello,evdu,epar,kveclo,
929 930
     <              k1,k2,k3,bkpt,wk,nbands,eigg,zzMat)

931 932 933
      call cpu_time(t1)
      t_eig = t_eig + t1 - t0

934 935 936 937 938 939 940 941 942 943 944 945 946 947 948
      zMat_b%l_real = zzMat%l_real
      zMat_b2%l_real = zzMat%l_real
      zMat_b%nbasfcn = zzMat%nbasfcn
      zMat_b2%nbasfcn = zzMat%nbasfcn
      zMat_b%nbands = zzMat%nbands
      zMat_b2%nbands = zzMat%nbands
      IF(zzMat%l_real) THEN
         ALLOCATE (zMat_b%z_r(zMat%nbasfcn,zMat%nbands))
         ALLOCATE (zMat_b2%z_r(zMat%nbasfcn,zMat%nbands))
      ELSE
         ALLOCATE (zMat_b%z_c(zMat%nbasfcn,zMat%nbands))
         ALLOCATE (zMat_b2%z_c(zMat%nbasfcn,zMat%nbands))
      END IF

      allocate (we_b(neigd), we_b2(neigd))
949 950 951 952 953 954 955 956 957 958 959 960 961 962

  !!! the cycle by the nearest neighbors (nntot) for each kpoint

       do 15  ikpt_b = 1,nntot
          kptibz_b=bpt(ikpt_b,ikpt)

          if(wann%l_bzsym) oper_b=mapkoper(kptibz_b)
          if (wann%l_bzsym) kptibz_b=irreduc(kptibz_b)

          n_start=1
          n_end=neigd

        eigg = 0.
        call cpu_time(t0)
963 964 965 966 967

      CALL cdn_read(
     >              eig_id,
     >              nvd,jspd,irank,isize,kptibz_b,jspin,nbasfcn, !wannierspin instead of jspd?
     >              l_ss,l_noco,neigd,n_start,n_end,
968
     <              nmat_b,nv_b,ello,evdu,epar,kveclo_b,
969
     <              k1_b,k2_b,k3_b,bkpt_b,wk_b,nbands_b,eigg,zzMat)
970 971 972

        nslibd_b = 0

973 974 975 976 977 978
      IF(zzMat%l_real) THEN
         zMat_b%z_r = 0.0
      ELSE
         zMat_b%z_c = CMPLX(0.0,0.0)
      END IF

979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998
      eig_b(:) = 0.

        do i = 1,nbands_b
          if((eigg(i).ge.e1s.and.nslibd_b.lt.numbands
     & .and.wann%l_bynumber)
     &.or.(eigg(i).ge.e1s.and.eigg(i).le.e2s.and.wann%l_byenergy)
     &.or.(i.ge.wann%band_min(jspin)
     &                 .and.
     &       (i.le.wann%band_max(jspin))
     &                 .and.
     &       wann%l_byindex))then
            nslibd_b = nslibd_b + 1
            eig_b(nslibd_b) = eigg(i)
            we_b(nslibd_b) = we_b(i)
            if(l_noco)then
               funbas =        nv_b(1) + nlotot
               funbas = funbas+nv_b(2) + nlotot
            else
               funbas = nv_b(jspin) + nlotot
            endif
999 1000 1001 1002 1003 1004 1005 1006 1007
            IF (zzMat%l_real) THEN
               do j = 1,funbas
                  zMat_b%z_r(j,nslibd_b) = zzMat%z_r(j,i)
               enddo
            ELSE
               do j = 1,funbas
                  zMat_b%z_c(j,nslibd_b) = zzMat%z_c(j,i)
               enddo
            END IF
1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026
          endif
        enddo

c***********************************************************
c              Rotate the wavefunction of next neighbor.
c***********************************************************
      if (wann%l_bzsym .and. (oper_b.ne.1)  ) then
         call wann_kptsrotate(
     >            natd,nlod,llod,
     >            ntypd,nlo,llo,invsat,
     >            l_noco,l_soc,
     >            ntype,neq,nlotot,
     >            kveclo_b,jspin,
     >            oper_b,nop,mrot,nvd,
     >            nv_b,
     >            shiftkpt(:,bpt(ikpt_b,ikpt)),
     >            tau,
     x            bkpt_b,k1_b(:,:),
     x            k2_b(:,:),k3_b(:,:),
1027
     x            zMat_b,nsfactor_b)
1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043
      else
         nsfactor_b=cmplx(1.0,0.0)
      endif
        noccbd_b = nslibd_b
      call cpu_time(t1)
      t_eig = t_eig + t1 - t0

      addnoco = 0
      if(l_noco.and.jspin.eq.2) addnoco=nv_b(1)+nlotot

      ! set up a(k+b1),b(k+b1),c(k+b1)
      allocate( acof_b(noccbd_b,0:lmd,natd),
     >          bcof_b(noccbd_b,0:lmd,natd),
     >          ccof_b(-llod:llod,noccbd_b,nlod,natd) )

      call cpu_time(t0)
1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054

      lapw_b = lapw
      lapw_b%k1 = k1_b
      lapw_b%k2 = k2_b
      lapw_b%k3 = k3_b
      lapw_b%nmat = nmat_b
      lapw_b%nv = nv_b

      CALL abcof(input,atoms,noccbd_b,sym,cell,bkpt_b,lapw_b,
     +           noccbd_b,usdus,noco,jspin,kveclo_b,oneD,
     +           acof_b,bcof_b,ccof_b,zMat_b)
1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082
         
      call wann_abinv(
     >        ntypd,natd,noccbd_b,lmaxd,lmd,llod,nlod,ntype,neq,
     >        noccbd_b,lmax,nlo,llo,invsat,invsatnr,bkpt_b,taual,
     X        acof_b,bcof_b,ccof_b)
      call cpu_time(t1)
      t_abcof = t_abcof + t1 - t0

       do 25  iqpt_b = 1,nntot_q

          qptibz_b=bpt_q(iqpt_b,iqpt)

          if(qptibz_b.eq.qptibz) cycle  ! no need to compute overlaps
                                        ! with periodic images for now
          qptb_i = qss
          alphb_i = alph
          betab_i = beta
          thetab_i = theta
          phib_i = phi
          if(l_dim(2)) phib_i = tpi*param_vec(2,qptibz_b)
          if(l_dim(3)) thetab_i = tpi*param_vec(3,qptibz_b)

          n_start=1
          n_end=neigd

          eigg = 0.
          call cpu_time(t0)

1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110
        WRITE(*,*) 'Do I read out the right record here? (wann_uHu_dmi)'
          CALL cdn_read(
     >                  eig_idList(iqpt_b),
     >                  nvd,jspd,irank,isize,kptibz,jspin_b,nbasfcn, !wannierspin instead of jspd? !kptibz_b2?
     >                  l_ss,l_noco,neigd,n_start,n_end,
     <                  nmat_b2,nv_b2,ello,evdu,epar,kveclo_b2,
     <                  k1_b2,k2_b2,k3_b2,bkpt_b2,wk_b2,nbands_b2,eigg,
     <                  zzMat)
!#if(!defined(CPP_HDF) && defined(CPP_MPI))
!        !if(l_p0) write(*,*)'wann_read_eig for qptibz_b=',qptibz_b
!        call wann_read_eig(
!     >              lmaxd,ntypd,nlod,neigd,nvd,wannierspin,
!     >              irank,isize,kptibz,jspin_b,nbasfcn,nlotot,
!     >              l_ss,l_noco,nrec_b,irecl,
!     <              nmat_b2,nv_b2,ello,evdu,epar,kveclo_b2,
!     <              k1_b2,k2_b2,k3_b2,bkpt_b2,wk_b2,nbands_b2,
!     <              eigg,zz,cp_time,funit_start+iqpt_b,l_gwf,qptibz_b)
!#else
!        call cdn_read(
!     >                lmaxd,ntypd,nlod,neigd,nvd,jspd,!wannierspin,
!     >                irank,isize,kptibz,jspin_b,nbasfcn,nlotot,
!     >                l_ss,l_noco,nrec_b,kptibz,funit_start+iqpt_b,
!     >                neigd,n_start,n_end,
!     <                nmat_b2,nv_b2,ello,evdu,epar,kveclo_b2,
!     <                k1_b2,k2_b2,k3_b2,bkpt_b2,wk_b2,nbands_b2,
!     <                eigg,zz,cp_time)
!
!#endif
1111 1112 1113 1114
        nslibd_b2 = 0

        IF(ANY(bkpt_b2.ne.bkpt)) stop 'bkpt_b2.ne.bkpt'

1115 1116 1117 1118 1119 1120
      IF(zzMat%l_real) THEN
         zMat_b2%z_r = 0.0
      ELSE
         zMat_b2%z_c = CMPLX(0.0,0.0)
      END IF

1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140
      eig_b2(:) = 0.

        do i = 1,nbands_b2
          if((eigg(i).ge.e1s.and.nslibd_b2.lt.numbands
     & .and.wann%l_bynumber)
     &.or.(eigg(i).ge.e1s.and.eigg(i).le.e2s.and.wann%l_byenergy)
     &.or.(i.ge.wann%band_min(jspin_b)
     &                 .and.
     &       (i.le.wann%band_max(jspin_b))
     &                 .and.
     &       wann%l_byindex))then
            nslibd_b2 = nslibd_b2 + 1
            eig_b2(nslibd_b2) = eigg(i)
            we_b2(nslibd_b2) = we_b2(i)
            if(l_noco)then
               funbas =        nv_b2(1) + nlotot
               funbas = funbas+nv_b2(2) + nlotot
            else
               funbas = nv_b2(jspin_b) + nlotot
            endif
1141 1142 1143 1144 1145 1146 1147 1148 1149
            IF (zzMat%l_real) THEN
               do j = 1,funbas
                  zMat_b2%z_r(j,nslibd_b2) = zzMat%z_r(j,i)
               enddo
            ELSE
               do j = 1,funbas
                  zMat_b2%z_c(j,nslibd_b2) = zzMat%z_c(j,i)
               enddo
            END IF
1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170
          endif
        enddo

c***********************************************************
c              Rotate the wavefunction of next neighbor.
c***********************************************************
      nsfactor_b2=cmplx(1.0,0.0)
      noccbd_b2 = nslibd_b2

      call cpu_time(t1)
      t_eig = t_eig + t1 - t0

      addnoco2 = 0
      if(l_noco.and.jspin_b.eq.2) addnoco2=nv_b2(1)+nlotot

      ! set up a(k+b2),b(k+b2),c(k+b2)
      allocate( acof_b2(noccbd_b2,0:lmd,natd),
     >          bcof_b2(noccbd_b2,0:lmd,natd),
     >          ccof_b2(-llod:llod,noccbd_b2,nlod,natd) )

      call cpu_time(t0)
1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181

      lapw_b2 = lapw
      lapw_b2%k1 = k1_b2
      lapw_b2%k2 = k2_b2
      lapw_b2%k3 = k3_b2
      lapw_b2%nmat = nmat_b2
      lapw_b2%nv = nv_b2

      CALL abcof(input,atoms,noccbd_b2,sym,cell,bkpt_b2,lapw_b2,
     +           noccbd_b2,usdus,noco,jspin_b,kveclo_b2,oneD,
     +           acof_b2,bcof_b2,ccof_b2,zMat_b2)
1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313
         
      call wann_abinv(
     >        ntypd,natd,noccbd_b2,lmaxd,lmd,llod,nlod,ntype,neq,
     >        noccbd_b2,lmax,nlo,llo,invsat,invsatnr,bkpt_b2,taual,
     X        acof_b2,bcof_b2,ccof_b2)
      call cpu_time(t1)
      t_abcof = t_abcof + t1 - t0


c**************************************c
c    calculate uHu matrix due to:      c
c             (i)    interstitial      c
c             (ii)   muffin tins       c
c             (iii)  vacuum            c 
c**************************************c

      ! transformation from (thetab_i,phib_i)-frame
      ! to global frame to (theta_i,phi_i)-frame
      dth = (thetab_i - theta_i)/2.0
      dph = (phib_i - phi_i)/2.0
      if(l_nochi) then
       dth = 0.0
       dph = 0.0
      endif

      if(l_p0 .and. dph.ne.0.0) then
       write(*,*)'WARNING: include dph in chi trafo!'
      endif

      if( (jspin.eq.1) .and. (jspin_b.eq.1) ) then     ! (S,S') = uu
         chi =  cos(dth) !* cmplx(cos(dph),-sin(dph))
         chi2=  sin(dth) !* cmplx(cos(dph), sin(dph))
      elseif( (jspin.eq.2) .and. (jspin_b.eq.2) ) then ! (S,S') = dd
         chi =  cos(dth) !* cmplx(cos(dph), sin(dph))
         chi2= -sin(dth) !* cmplx(cos(dph),-sin(dph))
      elseif( (jspin.eq.2) .and. (jspin_b.eq.1) ) then ! (S,S') = du
         chi =  sin(dth) !* cmplx(cos(dph), sin(dph))
         chi2=  cos(dth) !* cmplx(cos(dph),-sin(dph))
      elseif( (jspin.eq.1) .and. (jspin_b.eq.2) ) then ! (S,S') = ud
         chi = -sin(dth) !* cmplx(cos(dph),-sin(dph))
         chi2=  cos(dth) !* cmplx(cos(dph), sin(dph))
      else
       stop 'problem setting up chi: jspin,jspin_b'
      endif
      chi = conjg(chi)
      chi2= conjg(chi2)

      !if(irank.eq.0) write(*,*)theta_i,thetab_i,chi,chi2

      ! MT (SPH, NON)
      if(.not.(l_skip_sph.and.l_skip_non)) then
         ! matrix elements < S | H_{SS} | S' > x chi
         call cpu_time(t0)
         call wann_uHu_sph(
     >        chi,nbnd,llod,nslibd_b,nslibd_b2,nlod,natd,ntypd,
     >        lmd,jmtd,taual,nop,lmax,ntype,neq,nlo,llo,
     >        acof_b,bcof_b,ccof_b,bkpt_b2,
     >        acof_b2,bcof_b2,ccof_b2,bkpt_b,bkpt,
     >        gb(:,ikpt_b,ikpt),(/0,0,0/),
     <        tuu(:,:,:,:,doublespin),
     >        tud(:,:,:,:,doublespin),
     >        tdu(:,:,:,:,doublespin),
     >        tdd(:,:,:,:,doublespin),
     >        tuulo(:,:,:,:,:,doublespin),tulou(:,:,:,:,:,doublespin),
     >        tdulo(:,:,:,:,:,doublespin),tulod(:,:,:,:,:,doublespin),
     >        tuloulo(:,:,:,:,:,:,doublespin),
     >        kdiff,kdiff2,nntot,nntot2,
     >        uHu(:,:,iqpt_b,ikpt_b,i_rec))
         call cpu_time(t1)
         t_sph = t_sph + t1 - t0
      endif

      ! MT (SOC)
      if(.not.l_skip_soc) then
         ! matrix elements < S | H_{SS} | S' > x chi
         call cpu_time(t0)
         call wann_uHu_sph(
     >        chi,nbnd,llod,nslibd_b,nslibd_b2,nlod,natd,ntypd,
     >        lmd,jmtd,taual,nop,lmax,ntype,neq,nlo,llo,
     >        acof_b,bcof_b,ccof_b,bkpt_b2,
     >        acof_b2,bcof_b2,ccof_b2,bkpt_b,bkpt,
     >        gb(:,ikpt_b,ikpt),(/0,0,0/),
     <        tuu_soc(:,:,:,:,1),
     >        tud_soc(:,:,:,:,1),
     >        tdu_soc(:,:,:,:,1),
     >        tdd_soc(:,:,:,:,1),
     >        tuulo_soc(:,:,:,:,:,1),tulou_soc(:,:,:,:,:,1),
     >        tdulo_soc(:,:,:,:,:,1),tulod_soc(:,:,:,:,:,1),
     >        tuloulo_soc(:,:,:,:,:,:,1),
     >        kdiff,kdiff2,nntot,nntot2,
     >        uHu(:,:,iqpt_b,ikpt_b,i_rec))
         call cpu_time(t1)
         t_sph = t_sph + t1 - t0

         ! matrix elements < S | H_{SS''} | S' > x chi2 , S''=/=S
         call cpu_time(t0)
         call wann_uHu_sph(
     >        chi2,nbnd,llod,nslibd_b,nslibd_b2,nlod,natd,ntypd,
     >        lmd,jmtd,taual,nop,lmax,ntype,neq,nlo,llo,
     >        acof_b,bcof_b,ccof_b,bkpt_b2,
     >        acof_b2,bcof_b2,ccof_b2,bkpt_b,bkpt,
     >        gb(:,ikpt_b,ikpt),(/0,0,0/),
     <        tuu_soc(:,:,:,:,2),
     >        tud_soc(:,:,:,:,2),
     >        tdu_soc(:,:,:,:,2),
     >        tdd_soc(:,:,:,:,2),
     >        tuulo_soc(:,:,:,:,:,2),tulou_soc(:,:,:,:,:,2),
     >        tdulo_soc(:,:,:,:,:,2),tulod_soc(:,:,:,:,:,2),
     >        tuloulo_soc(:,:,:,:,:,:,2),
     >        kdiff,kdiff2,nntot,nntot2,
     >        uHu(:,:,iqpt_b,ikpt_b,i_rec))
         call cpu_time(t1)
         t_sph = t_sph + t1 - t0
      endif


         jspin3 = jspin !doublespin
         if(jspins.eq.1) jspin3=1

         sign2 = 1

         ! INT
         if(.not.l_skip_int) then
            ! matrix elements < S | H_{SS} | S' > x chi
            call cpu_time(t0)
            call wann_uHu_int(chi,nvd,k1d,k2d,k3d,n3d,
     >            nv_b(jspin),nv_b2(jspin_b),nbnd,neigd,
     >            nslibd_b,nslibd_b2,nbasfcn,addnoco,addnoco2,
     >            k1_b(:,jspin), k2_b(:,jspin), k3_b(:,jspin),
     >            gb(:,ikpt_b,ikpt),
     >            k1_b2(:,jspin_b),k2_b2(:,jspin_b),k3_b2(:,jspin_b),
     >            (/0,0,0/),bkpt,bbmat,
1314
     >            vpw(:,jspin3),zMat_b,zMat_b2,rgphs,
1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332
     >            ustep,ig,.true.,sign2,
     >            uHu(:,:,iqpt_b,ikpt_b,i_rec))
            call cpu_time(t1)
            t_int = t_int + t1 - t0
         endif

         ! VAC
         if ((.not.l_skip_vac) .and. film .and. (.not.odi%d1)) then
            ! matrix elements < S | H_{SS} | S' > x chi
            call cpu_time(t0)
            call wann_uHu_vac(
     >            chi,l_noco,l_soc,zrfs,jspins,nlotot,qpt_i,nbnd,z1,
     >            nmzxyd,nmzd,n2d,nv2d,k1d,k2d,k3d,n3d,nvac,ig,
     >            rgphs,nmzxy,nmz,delz,ig2,nq2,kv2,area,bmat,bbmat,
     >            evac(:,jspin),evac(:,jspin_b),bkpt_b,bkpt_b2,
     >            vzxy(:,:,:,jspin3),vz,nslibd_b,nslibd_b2,
     >            jspin,jspin_b,jspin,k1_b,k2_b,k3_b,
     >            k1_b2,k2_b2,k3_b2,wannierspin,nvd,nbasfcn,neigd,
1333
     >            zMat_b,zMat_b2,nv_b,nv_b2,omtil,gb(:,ikpt_b,ikpt),
1334 1335 1336 1337 1338 1339 1340 1341 1342
     >            (/0,0,0/),sign2,
     >            uHu(:,:,iqpt_b,ikpt_b,i_rec))
            call cpu_time(t1)
            t_vac = t_vac + t1 - t0

         elseif ((.not.l_skip_vac) .and. odi%d1) then

            call cpu_time(t0)
            call wann_uHu_od_vac(
1343
     >            DIMENSION,oneD,vacuum,stars,cell,
1344 1345 1346 1347 1348
     >            chi,l_noco,l_soc,jspins,nlotot,nbnd,z1,nmzxyd,nmzd,
     >            nv2d,k1d,k2d,k3d,n2d,n3d,ig,nmzxy,nmz,delz,ig2,
     >            bbmat,evac(1,jspin),evac(1,jspin_b),bkpt_b,bkpt_b2,
     >            odi,vzxy(:,:,:,jspin3),vz,nslibd_b,nslibd_b2,jspin,
     >            jspin_b,jspin,k1_b,k2_b,k3_b,k1_b2,k2_b2,k3_b2,
1349
     >           wannierspin,nvd,area,nbasfcn,neigd,zMat_b,zMat_b2,nv_b,
1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362
     >            nv_b2,sk2,phi2,omtil,gb(:,ikpt_b,ikpt),
     >            (/0,0,0/),qpt_i,sign2,
     >            uHu(:,:,iqpt_b,ikpt_b,i_rec))
            call cpu_time(t1)
            t_vac = t_vac + t1 - t0

         endif

        deallocate (acof_b2,bcof_b2,ccof_b2)
25      continue ! end of loop by the nearest k-neighbors

        deallocate (acof_b,bcof_b,ccof_b)
15      continue ! end of loop by the nearest k-neighbors
1363 1364
        deallocate (we_b, we_b2)
      deallocate ( eigg )
1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384

      endif   ! loop by processors

10    continue ! end of cycle by the k-points

#ifdef CPP_MPI
      call MPI_BARRIER(MPI_COMM_WORLD,ierr)
#endif
  5   continue

      if(.not.l_noco)nrec=nrec+nkpts

110   continue ! end of cycle by spins

#ifdef CPP_MPI
      call MPI_BARRIER(MPI_COMM_WORLD,ierr)
#endif

      ! close eig files
      IF (l_gwf) THEN
1385 1386 1387 1388
         CALL close_eig(eig_id)
         DO iqpt_b=1,nntot_q
            CALL close_eig(eig_idList(iqpt_b))
         ENDDO
1389 1390 1391 1392 1393 1394 1395 1396 1397 1398
      ENDIF

      if(l_p0) write(*,*)'write uHu file'
      uHu = htr2ev * uHu
      call wann_write_uHu(1,l_p0,fullnkpts,nntot,nntot_q,wann,
     >          nbnd,bpt,gb,isize,irank,fending,'_kq',uHu,
     >          counts(irank),counts,displs,isize,
     >          wann%l_unformatted,.false.,.false.)
      if(allocated(uHu)) deallocate(uHu)

1399 1400
      DEALLOCATE(eig_idList)

1401 1402 1403 1404 1405 1406 1407
314   continue ! iqpt, q-points
c************************************************c
c               END Q LOOP                       c
c************************************************c


      deallocate ( kveclo,nv,k1,k2,k3 )
1408
      deallocate ( ff,gg)
1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453
      deallocate ( flo )
      if (allocated(nv_b))deallocate(kveclo_b,nv_b,k1_b,k2_b,k3_b)
      if (allocated(nv_b2))deallocate(kveclo_b2,nv_b2,k1_b2,k2_b2,k3_b2)
      if (wann%l_bzsym)deallocate(irreduc,mapkoper,shiftkpt)
      if (wann%l_bzsym.AND.l_gwf)deallocate(irreduc_q,mapqoper,shiftqpt)
      if (allocated(pair_to_do)) deallocate(pair_to_do,maptopair)
      if (allocated(pair_to_do_q)) deallocate(pair_to_do_q,maptopair_q)
      if (allocated(kdiff)) deallocate ( kdiff )
      if (allocated(kdiff2)) deallocate ( kdiff2 )
      if (allocated(qdiff)) deallocate(qdiff,zero_qdiff)
      if(allocated(vpw)) deallocate(vpw)
      if(allocated(vzxy)) deallocate(vzxy)
      if(allocated(vz)) deallocate(vz)
      deallocate(vrf,vr)
      deallocate(tdd,tdu,tud,tuu)
      deallocate(tdd_soc,tdu_soc,tud_soc,tuu_soc)
      deallocate(tdulo,tuulo)
      deallocate(tulou,tulod)
      deallocate(tuloulo)
      deallocate(tdulo_soc,tuulo_soc)
      deallocate(tulou_soc,tulod_soc)
      deallocate(tuloulo_soc)
      deallocate(counts,displs)   

9110  continue

      if(l_sgwf .or. l_socgwf) gb_q = gb_q/2

      if(l_p0.and.l_gwf) then
         call wann_uHu_commat(
     >              fullnkpts,nntot,bpt,fullnqpts,nntot_q,bpt_q,
     >              gb,gb_q,aux_latt_const,wann%l_unformatted,l_dim,
     >              nparampts,param_vec/2.0)
      endif

      if(allocated(gb)) deallocate(gb,bpt)
      if(allocated(gb_q)) deallocate(gb_q,bpt_q)

#ifdef CPP_MPI
      call MPI_BARRIER(MPI_COMM_WORLD,ierr)
#endif
      call cpu_time(t1)
      t_total = t1-t00
      if(l_p0) then
       write(*,900)'t_init  =',t_init
1454
       write(*,900)'t_myTlmplm=',t_myTlmplm
1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470
       write(*,900)'t_eig   =',t_eig   
       write(*,900)'t_abcof =',t_abcof 
       write(*,900)'t_int   =',t_int   
       write(*,900)'t_sph   =',t_sph   
       write(*,900)'t_vac   =',t_vac   
       write(*,900)'t_total =',t_total
      endif

900   FORMAT(a,f14.4)

      END SUBROUTINE wann_uHu_dmi

 
      END MODULE m_wann_uHu_dmi