wann_uHu.F 52.6 KB
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c*******************************************c
c   Set up uHu matrix necessary for         c
c   Wannier-based calc. of orbital moment   c
c*******************************************c
c   keyword is 'matrixuhu' in wann_inp      c
c*******************************************c
c   uHu = < u_{k+b1} | H_{k} | u_{k+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, Dec. 2015   c
c*******************************************c
      MODULE m_wann_uHu
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      USE m_juDFT
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      CONTAINS
      SUBROUTINE wann_uHu(
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     >      DIMENSION,stars,vacuum,atoms,sphhar,input,sym,mpi,banddos,
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     >      lapw,oneD,noco,cell,
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     >      l_real,l_dulo,l_noco,l_ss,lmaxd,ntypd,
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     >      neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
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     >      omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
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     >      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,
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     >      volint,symor,pos,ef,l_soc,
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     >      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)

      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
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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_tlmplm
      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
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      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
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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
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      integer, intent (in) :: llod,nlod,ntype,n3d,n2d
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      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
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      integer, intent (in) :: memd,lmplmd,nparampts
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      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)
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      integer, intent (in) :: invsat(natd),invsatnr(natd),nkpt
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      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)
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      complex, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
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      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)
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      real,    intent (in) :: alph(ntypd),beta(ntypd),qss(3)
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      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(:,:)
      complex, allocatable :: vpw(:,:),vzxy(:,:,:,:)
      complex, allocatable :: uHu(:,:,:,:,:)
c      complex, allocatable :: uHuold(:,:)
      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 :: tdulo(:,:,:,:,:,:),tuulo(:,:,:,:,:,:)
      complex, allocatable :: tulod(:,:,:,:,:,:),tulou(:,:,:,:,:,:)
      complex, allocatable :: tuloulo(:,:,:,:,:,:,:)
      complex, allocatable :: tdd_soc(:,:,:,:),tdu_soc(:,:,:,:)
      complex, allocatable :: tud_soc(:,:,:,:),tuu_soc(:,:,:,:)
      complex, allocatable :: tdulo_soc(:,:,:,:,:)
      complex, allocatable :: tuulo_soc(:,:,:,:,:)
      complex, allocatable :: tulod_soc(:,:,:,:,:)
      complex, allocatable :: 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,l_nocosoc,l_symcheck
      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
      integer :: nodeu,noded,n_size,na,n_rank,nbnd,numbands
      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,nntot_q,fullnkpts,fullnqpts
      integer :: kpt,qpt,j1,j2,j3,k,ikpt_help,iqpt_help
      integer :: wannierspin,jspin,jspin_b,jspin2
      integer :: jspin3,jspin4_b,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,nrec5
      integer :: aoff,d1,d10,d100
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      integer :: eig_id
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      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
      complex :: nsfactor,nsfactor_b,nsfactor_b2
      complex :: ci

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      TYPE(t_usdus) :: usdus
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      TYPE(t_zmat)  :: zMat, zzMat, zMat_b, zMat_b2
      TYPE(t_lapw)  :: lapw_b, lapw_b2
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c     ..initializations..
      call cpu_time(t00)

      ci = cmplx(0.,1.)
      t_init = 0.
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      t_myTlmplm = 0.
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      t_eig = 0.
      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.
      l_nocosoc = l_noco.or.l_soc

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

!!!   should be changed in case the windows are really used
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      nkpts = nkpt
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      ! 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


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)
 
480 481 482
      call loddop(stars,vacuum,atoms,sphhar,input,sym,
     >            8,
     <            iter,vrf,vpw,vz,vzxy)
483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648

      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
         if(l_p0 .and. nq3.ne.n3d) then
          write(*,*)'WARNING for reading potmat: nq3.ne.n3d'
         endif
         vpw = cmplx(0.0, 0.0)
         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) )
      allocate ( us(0:lmaxd,ntypd,2) )
      allocate ( uds(0:lmaxd,ntypd,2) )
      allocate ( dus(0:lmaxd,ntypd,2) )
      allocate ( duds(0:lmaxd,ntypd,2) )
      allocate ( ddn(0:lmaxd,ntypd,2) )
      allocate ( ulos(nlod,ntypd,2) )
      allocate ( dulos(nlod,ntypd,2) )
      allocate ( uulon(nlod,ntypd,2) )
      allocate ( dulon(nlod,ntypd,2) )
      allocate ( uloulopn(nlod,nlod,ntypd,2) )

      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) )

      if(l_nocosoc) then
         doublespin_max=4
      else
         doublespin_max=wannierspin
      endif
      
c      if(l_soc.and.(jspins.eq.1)) doublespin_max=wannierspin

      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 
       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

      tspin = doublespin_max
      if(fullnqpts.eq.1) tspin=1
      if(l_p0) write(*,*)'tspin',tspin
      allocate( tdd(0:lmd,0:lmd,ntypd,nntot*nntot,tspin) )
      allocate( tdu(0:lmd,0:lmd,ntypd,nntot*nntot,tspin) )
      allocate( tud(0:lmd,0:lmd,ntypd,nntot*nntot,tspin) )
      allocate( tuu(0:lmd,0:lmd,ntypd,nntot*nntot,tspin) )
      allocate( tdulo(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot,tspin) )
      allocate( tuulo(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot,tspin) )
      allocate( tulou(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot,tspin) )
      allocate( tulod(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot,tspin) )
      allocate( tuloulo(nlod,-llod:llod,nlod,-llod:llod,
     >                  ntypd,nntot*nntot,tspin) )
      allocate( tdd_soc(0:lmd,0:lmd,ntypd,nntot*nntot) )
      allocate( tdu_soc(0:lmd,0:lmd,ntypd,nntot*nntot) )
      allocate( tud_soc(0:lmd,0:lmd,ntypd,nntot*nntot) )
      allocate( tuu_soc(0:lmd,0:lmd,ntypd,nntot*nntot) )
      allocate( tdulo_soc(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot) )
      allocate( tuulo_soc(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot) )
      allocate( tulou_soc(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot) )
      allocate( tulod_soc(0:lmd,nlod,-llod:llod,ntypd,nntot*nntot) )
      allocate( tuloulo_soc(nlod,-llod:llod,nlod,-llod:llod,
     >                  ntypd,nntot*nntot) )

      tuu = cmplx(0.,0.); tdu = cmplx(0.,0.)
      tud = cmplx(0.,0.); tdd = cmplx(0.,0.)
      tuulo = cmplx(0.,0.); tdulo = cmplx(0.,0.)
      tulou = cmplx(0.,0.); tulod = cmplx(0.,0.)
      tuloulo = cmplx(0.,0.)
      tuu_soc = cmplx(0.,0.); tdu_soc = cmplx(0.,0.)
      tud_soc = cmplx(0.,0.); tdd_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.)

      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

649 650
       ALLOCATE(eig_idList(nntot_q))

651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679
        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_p0) then
        write(*,*)'qpt_i',qpt_i
        do n=1,ntype
         write(*,*)'n=',n,alph_i(n),beta_i(n)
        enddo
        write(*,*)'theta_i=',theta_i
        write(*,*)'phi_i=',phi_i
       endif

       IF (l_gwf) THEN
          do iqpt_b=1,nntot_q
            WRITE(fending,'("_",i4.4)')bpt_q(iqpt_b,iqpt)
680 681 682 683 684 685 686 687 688 689 690 691

            eig_idList(iqpt_b)=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)

692 693
          enddo
        WRITE(fending,'("_",i4.4)')qptibz
694 695 696 697 698 699 700 701 702 703 704 705 706

         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)

!        OPEN(66,file=trim(fstart)//fending,access='direct',
!     >          form='unformatted',recl=irecl,status='old')
707 708
       ELSEIF(l_ms) THEN
        WRITE(fending,'("_",i4.4)')qptibz
709 710 711 712 713 714 715 716 717 718 719 720 721

        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)

!        OPEN(66,file=trim(fstart)//fending,access='direct',
!     >          form='unformatted',recl=irecl,status='old')
722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772
       ELSE
          fending=''
       ENDIF ! l_gwf.or.l_ms
       nrec=0
       nrec_b=0

c****************************************************
c cycle by spins starts! 
c****************************************************
      do 110 doublespin=1,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

         tspin2 = doublespin
         if(fullnqpts.eq.1) tspin2 = 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
773
          CALL juDFT_error("no proj/proj.1/proj.2",calledby ="wannier")
774 775 776 777 778 779 780 781 782 783 784 785
       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,wannierspin!1,2
       jsp_start=jspin5; jsp_end=jspin5
       nrec5=0
       if(.not.l_noco) nrec5 = (jspin5-1)*nkpts
786 787 788 789

       call cdn_read0(eig_id,irank,isize,jspin5,wannierspin,l_noco,
     <                ello,evac,epar,bkpt,wk,n_bands,n_size)

790 791 792 793 794 795 796 797
       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(
798
     >            eig_id,
799 800
     >            lmaxd,ntypd,nlod,neigd,nvd,wannierspin,
     >            isize,jspin,nbasfcn,nlotot,
801
     >            l_ss,l_noco,nrec,fullnkpts,
802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851
     >            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)       
      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,nntot,counts(irank)))
c            allocate(uHuold(nbnd,nbnd))
            uHu = cmplx(0.,0.)
c            uHuold = cmplx(0.,0.)
         endif



! set up T-matrix for spherical and non-spherical part
! only once since it is k- and q-independent !
      if(iqpt.eq.1) then
         if(l_p0) write(*,*)'tspin2=',tspin2
         tuu(:,:,:,:,tspin2) = cmplx(0.,0.)
         tdu(:,:,:,:,tspin2) = cmplx(0.,0.)
         tud(:,:,:,:,tspin2) = cmplx(0.,0.)
         tdd(:,:,:,:,tspin2) = cmplx(0.,0.)
         tuulo(:,:,:,:,:,tspin2) = cmplx(0.,0.)
         tdulo(:,:,:,:,:,tspin2) = cmplx(0.,0.)
         tulou(:,:,:,:,:,tspin2) = cmplx(0.,0.)
         tulod(:,:,:,:,:,tspin2) = cmplx(0.,0.)
         tuloulo(:,:,:,:,:,:,tspin2) = cmplx(0.,0.)

      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
852

853
         call radfun(
854 855 856 857
     >              l,n,jspin4,epar(l,n,jspin3),vr(1,n,jspin3),atoms,
     <              ff(n,:,:,l,jspin4),gg(n,:,:,l,jspin4),usdus,
     <              nodeu,noded,wronk)

858 859 860
   30  continue
c...and the local orbital radial functions
       do ilo = 1, nlo(n)
861

862
         call radflo(
863 864 865 866
     >             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))

867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894
       enddo
c       na = na + neq(n)
   40 continue
      enddo!jspin3


      if(jspin.eq.jspin_b) then
         if(l_p0) write(*,*)'wann_uHu_tlmplm'
         jspin3=jspin
         if(jspins.eq.1) jspin3=1
         call cpu_time(t0)
         call wann_uHu_tlmplm(
     >        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,kdiff,nntot,nntot,bmat,bbmat,
     >        vr(1,1,jspin3),epar(0,1,jspin3),invsat,
     >        l_skip_sph,l_skip_non,l_skip_loc,
     <        tuu(:,:,:,:,tspin2),tud(:,:,:,:,tspin2),
     >        tdu(:,:,:,:,tspin2),tdd(:,:,:,:,tspin2),
     >        tuulo(:,:,:,:,:,tspin2),tulou(:,:,:,:,:,tspin2),
     >        tdulo(:,:,:,:,:,tspin2),tulod(:,:,:,:,:,tspin2),
     >        tuloulo(:,:,:,:,:,:,tspin2))
         call cpu_time(t1)
895
         t_myTlmplm = t_myTlmplm + t1-t0
896 897 898 899 900 901 902 903 904 905 906 907 908 909 910
      endif

      endif!iqpt.eq.1


! compute SOC-contribution for each theta_i !
      if(l_soc.and. (.not.l_skip_soc)) then
         if(l_p0) write(*,*)'wann_uHu_soc'
         tuu_soc = cmplx(0.,0.); tdu_soc = cmplx(0.,0.)
         tud_soc = cmplx(0.,0.); tdd_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.)
         call cpu_time(t0)
         call wann_uHu_soc(
911
     >     input,atoms,
912 913 914 915 916 917 918 919 920 921 922 923 924 925 926
     >     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,kdiff,nntot,nntot,bmat,bbmat,
     >     vr,epar,jspin,jspin_b,jspins,
     >     .true.,theta_i,phi_i,alph_i,beta_i,l_noco,l_skip_loc,
     <     tuu_soc,tud_soc,
     >     tdu_soc,tdd_soc,
     >     tuulo_soc,tulou_soc,
     >     tdulo_soc,tulod_soc,
     >     tuloulo_soc)
         call cpu_time(t1)
927
         t_myTlmplm = t_myTlmplm + t1-t0
928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946
      endif!l_soc


      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
c        write(*,*)irank,ikpt
        i_rec = i_rec + 1
c      if (mod(i_rec-1,isize).eq.irank) then

947
      allocate ( eigg(neigd) )
948 949 950 951 952 953

          n_start=1
          n_end=neigd
 
      call cpu_time(t0)
      ! get current bkpt vector
954 955 956 957 958

      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,
959
     <              nmat,nv,ello,evdu,epar,kveclo,
960 961
     <              k1,k2,k3,bkpt,wk,nbands,eigg,zzMat)

962 963 964
      call cpu_time(t1)
      t_eig = t_eig + t1 - t0

965 966 967 968 969 970 971 972 973 974 975 976 977 978 979
      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))
980 981 982 983 984 985 986 987 988 989 990 991 992 993

  !!! 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)
994 995 996 997 998

        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,
999
     <                nmat_b,nv_b,ello,evdu,epar,kveclo_b,
1000
     <                k1_b,k2_b,k3_b,bkpt_b,wk_b,nbands_b,eigg,zzMat)
1001 1002 1003

        nslibd_b = 0

1004 1005 1006 1007 1008 1009
      IF(zzMat%l_real) THEN
         zMat_b%z_r = 0.0
      ELSE
         zMat_b%z_c = CMPLX(0.0,0.0)
      END IF

1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029
      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
1030 1031 1032 1033 1034 1035 1036 1037 1038
            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
1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057
          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(:,:),
1058
     x            zMat_b,nsfactor_b)
1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074
      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)
1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085

      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)
1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105
         
      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  ikpt_b2 = 1,nntot!ikpt_b!nntot

          kptibz_b2=bpt(ikpt_b2,ikpt)
          if(wann%l_bzsym) oper_b2=mapkoper(kptibz_b2)
          if (wann%l_bzsym) kptibz_b2=irreduc(kptibz_b2)

          n_start=1
          n_end=neigd

          eigg = 0.
          call cpu_time(t0)

1106 1107 1108
          WRITE(*,*) 'Here probably the wrong record is read in'
          WRITE(*,*) 'Should eig_id not be dependent on iqpt_b?'
          WRITE(*,*) '(in wann_uHu)'
1109 1110 1111 1112 1113 1114 1115 1116
          CALL cdn_read(
     >                  eig_id,
     >                  nvd,jspd,irank,isize,kptibz_b2,jspin,nbasfcn, !wannierspin instead of jspd?
     >                  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)

1117 1118
        nslibd_b2 = 0

1119 1120 1121 1122 1123 1124
      IF(zzMat%l_real) THEN
         zMat_b2%z_r = 0.0
      ELSE
         zMat_b2%z_c = CMPLX(0.0,0.0)
      END IF

1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144
      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
1145 1146 1147 1148 1149 1150 1151 1152 1153
            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
1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172
          endif
        enddo

c***********************************************************
c              Rotate the wavefunction of next neighbor.
c***********************************************************
      if (wann%l_bzsym .and. (oper_b2.ne.1)  ) then
         call wann_kptsrotate(
     >            natd,nlod,llod,
     >            ntypd,nlo,llo,invsat,
     >            l_noco,l_soc,
     >            ntype,neq,nlotot,
     >            kveclo_b2,jspin_b,
     >            oper_b2,nop,mrot,nvd,
     >            nv_b2,
     >            shiftkpt(:,bpt(ikpt_b2,ikpt)),
     >            tau,
     x            bkpt_b2,k1_b2(:,:),
     x            k2_b2(:,:),k3_b2(:,:),
1173
     x            zMat_b2,nsfactor_b2)
1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189
      else
         nsfactor_b2=cmplx(1.0,0.0)
      endif
        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)
1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200

      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)
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
         
      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
c      if(ANY(gb(3:3,ikpt_b,ikpt).ne.0) .or.
c     >   ANY(gb(3:3,ikpt_b2,ikpt).ne.0)) then
c       write(*,*)ikpt,ikpt_b,ikpt_b2
c       write(*,*)gb(:,ikpt_b,ikpt)
c       write(*,*)gb(:,ikpt_b2,ikpt)
c       uHu(:,:,ikpt_b2,ikpt_b,i_rec) = cmplx(0.,0.)
c       goto 848
c      endif

      ! MT (SPH, NON)
      if(.not.(l_skip_sph.and.l_skip_non)) then
         call cpu_time(t0)
         call wann_uHu_sph(
     >        cmplx(1.,0.),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),gb(:,ikpt_b2,ikpt),
     <        tuu(:,:,:,:,tspin2),tud(:,:,:,:,tspin2),
     >        tdu(:,:,:,:,tspin2),tdd(:,:,:,:,tspin2),
     >        tuulo(:,:,:,:,:,tspin2),tulou(:,:,:,:,:,tspin2),
     >        tdulo(:,:,:,:,:,tspin2),tulod(:,:,:,:,:,tspin2),
     >        tuloulo(:,:,:,:,:,:,tspin2),
     >        kdiff,kdiff,nntot,nntot,
     >        uHu(:,:,ikpt_b2,ikpt_b,i_rec))
         call cpu_time(t1)
         t_sph = t_sph + t1 - t0
      endif
c      if(ikpt.eq.1) then
c       write(*,*)'SPH,NON',ikpt_b2,ikpt_b
c       write(*,*)uHu(1,3,ikpt_b2,ikpt_b,i_rec)
c       write(*,*)uHu(3,1,ikpt_b2,ikpt_b,i_rec)
c       uHuold(:,:) = uHu(:,:,ikpt_b2,ikpt_b,i_rec)
c      endif

      ! MT (SOC)
      if(l_soc.and.(.not.l_skip_soc)) then
         call cpu_time(t0)
         call wann_uHu_sph(
     >        cmplx(1.,0.),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),gb(:,ikpt_b2,ikpt),
     <        tuu_soc,tud_soc,
     >        tdu_soc,tdd_soc,
     >        tuulo_soc,tulou_soc,
     >        tdulo_soc,tulod_soc,
     >        tuloulo_soc,
     >        kdiff,kdiff,nntot,nntot,
     >        uHu(:,:,ikpt_b2,ikpt_b,i_rec))
         call cpu_time(t1)
         t_sph = t_sph + t1 - t0
c      if(ikpt.eq.1) then
c       write(*,*)'SOC',ikpt_b2,ikpt_b
c       write(*,*)uHu(1,3,ikpt_b2,ikpt_b,i_rec)-uHuold(1,3)
c       write(*,*)uHu(3,1,ikpt_b2,ikpt_b,i_rec)-uHuold(3,1)
c       uHuold(:,:) = uHu(:,:,ikpt_b2,ikpt_b,i_rec)
c      endif
      endif


      ! In collinear calculation, the potential in interstital and
      ! vacuum region is always diagonal with respect to the spin
      IF( l_noco .OR. ((.NOT. l_noco) .AND. (doublespin.LT.3)) ) THEN

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

         jspin4 = jspin
         jspin4_b=jspin_b
         if(jspins.eq.1) then
          jspin4=1
          jspin4_b=1
         endif

         sign2 = 1
         if(doublespin.EQ.4) sign2=-1

         ! INT
         if(.not.l_skip_int) then
            call cpu_time(t0)
            call wann_uHu_int(cmplx(1.,0.),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),
     >            gb(:,ikpt_b2,ikpt),
1305
     >            bkpt,bbmat,vpw(:,jspin3),zMat_b,zMat_b2,rgphs,
1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330
     >            ustep,ig,jspin.eq.jspin_b,sign2,
     >            uHu(:,:,ikpt_b2,ikpt_b,i_rec))
            call cpu_time(t1)
            t_int = t_int + t1 - t0
         endif
c      if(ikpt.eq.1) then
c       write(*,*)'INT',ikpt_b2,ikpt_b
c       write(*,*)uHu(1,3,ikpt_b2,ikpt_b,i_rec)-uHuold(1,3)
c       write(*,*)uHu(3,1,ikpt_b2,ikpt_b,i_rec)-uHuold(3,1)
c       uHuold(:,:) = uHu(:,:,ikpt_b2,ikpt_b,i_rec)
c      endif


         ! VAC
         if ((.not.l_skip_vac) .and. film .and. (.not.odi%d1)) then

            call cpu_time(t0)
            call wann_uHu_vac(
     >            cmplx(1.,0.),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(:,jspin4),evac(:,jspin4_b),bkpt_b,bkpt_b2,
     >            vzxy(:,:,:,jspin3),vz,nslibd_b,nslibd_b2,
     >            jspin,jspin_b,doublespin,k1_b,k2_b,k3_b,
     >            k1_b2,k2_b2,k3_b2,wannierspin,nvd,nbasfcn,neigd,
1331
     >            zMat_b,zMat_b2,nv_b,nv_b2,omtil,gb(:,ikpt_b,ikpt),
1332 1333 1334 1335 1336 1337 1338 1339 1340
     >            gb(:,ikpt_b2,ikpt),sign2,
     >            uHu(:,:,ikpt_b2,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(
1341
     >            DIMENSION,oneD,vacuum,stars,cell,
1342 1343 1344 1345 1346
     >            cmplx(1.,0.),l_noco,l_soc,jspins,nlotot,nbnd,z1,
     >            nmzxyd,nmzd,nv2d,k1d,k2d,k3d,n2d,n3d,ig,nmzxy,nmz,
     >            delz,ig2,bbmat,evac(1,jspin4),evac(1,jspin4_b),bkpt_b,
     >            bkpt_b2,odi,vzxy(:,:,:,jspin3),vz,nslibd_b,nslibd_b2,
     >            jspin,jspin_b,doublespin,k1_b,k2_b,k3_b,k1_b2,k2_b2,
1347
     >          k3_b2,wannierspin,nvd,area,nbasfcn,neigd,zMat_b,zMat_b2,
1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374
     >            nv_b,nv_b2,sk2,phi2,omtil,gb(:,ikpt_b,ikpt),
     >            gb(:,ikpt_b2,ikpt),qpt_i,sign2,
     >            uHu(:,:,ikpt_b2,ikpt_b,i_rec))
            call cpu_time(t1)
            t_vac = t_vac + t1 - t0

         endif
c      if(ikpt.eq.1) then
c       write(*,*)'VAC',ikpt_b2,ikpt_b
c       write(*,*)uHu(1,3,ikpt_b2,ikpt_b,i_rec)-uHuold(1,3)
c       write(*,*)uHu(3,1,ikpt_b2,ikpt_b,i_rec)-uHuold(3,1)
c       uHuold(:,:) = uHu(:,:,ikpt_b2,ikpt_b,i_rec)
c      endif
      ELSE
       IF(ikpt.EQ.1 .AND. ikpt_b.EQ.1 .AND. ikpt_b2.EQ.1) THEN
          if(l_p0) write(*,*)'skip INT and VAC'
       ENDIF
      ENDIF


848     continue

        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
1375 1376
        deallocate ( we_b,we_b2 )
      deallocate ( eigg )
1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408

      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

      l_symcheck = (.not.l_nocosoc).or.(doublespin.eq.doublespin_max)
      jspin4=jspin
      if(l_nocosoc) jspin4=1
      if(l_p0) write(*,*)'write uHu file'
      uHu = uHu * htr2ev
      call wann_write_uHu(jspin4,l_p0,fullnkpts,nntot,nntot,wann,
     >          nbnd,bpt,gb,isize,irank,fending,'',uHu,
     >          counts(irank),counts,displs,isize,
     >          wann%l_unformatted,.true.,l_symcheck)
      uHu = uHu / htr2ev
      if(.not.l_nocosoc) deallocate(uHu)

      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
1409 1410 1411 1412

         CALL close_eig(eig_id)

!         CLOSE(66)
1413 1414 1415
         DO iqpt_b=1,nntot_q
            CALL close_eig(eig_idList(iqpt_b))
         ENDDO
1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427
      ENDIF


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

1428 1429
      DEALLOCATE(eig_idList)

1430 1431