!!****m* ABINIT/m_exc_itdiago
!! NAME
!! m_exc_itdiago
!!
!! FUNCTION
!!  Iterative diagonalization of the BSE Hamiltonian with band-by-band conjugate gradient method
!!
!! COPYRIGHT
!!  Copyright (C) 2008-2021 ABINIT group (MG)
!!  This file is distributed under the terms of the
!!  GNU General Public License, see ~abinit/COPYING
!!  or http://www.gnu.org/copyleft/gpl.txt .
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE

#if defined HAVE_CONFIG_H
#include "config.h"
#endif

#include "abi_common.h"


MODULE m_exc_itdiago

 use defs_basis
 use m_bs_defs
 use m_errors
 use m_abicore
 use m_linalg_interfaces
 use m_hdr
 use m_xmpi
#ifdef HAVE_MPI2
 use mpi
#endif

 use m_io_tools,      only : open_file
 use m_time,          only : cwtime
 use m_numeric_tools, only : stats_t, stats_eval
 use m_hide_lapack,   only : xhpev !xheev,
 use m_bse_io,        only : exc_read_rcblock

 implicit none

 private

#ifdef HAVE_MPI1
 include 'mpif.h'
#endif

 public :: exc_iterative_diago    ! Calculates eigenvalues and eigenvectors of the Resonant BSE Hamiltonian
!!***

CONTAINS  !===============================================================
!!***

!!****f* m_exc_itdiago/exc_iterative_diago
!!
!! NAME
!!  exc_iterative_diago
!!
!! FUNCTION
!!  Calculates eigenvalues and eigenvectors of the Hermitian excitonic Hamiltonian (coupling is neglected).
!!
!! INPUTS
!!  Bsp
!!    %nreh=Rank of the resonant block of the Hamiltonian.
!!    %nstates=Number of eigenstates required.
!!    %nline=Max number of line minimizations.
!!    %tolwfr=Tolerance on the residuals.
!!    %nbdbuf
!!    %nstep
!!  BS_files<excfiles>=Datatype storing names and files used in the Bethe-Salpeter code.
!!    %exh=Name of the file storing the excitonin resonant part.
!!    %out_eig_out=Name of the file where final results are store.
!!    %in_eig=Name of the file used to initialize the calculation.
!!  comm=MPI communicator.
!!
!! OUTPUT
!!  Eigenvalues and eigenvectors are written on file %out_eig
!!
!! NOTES
!!  Concernig the approach followed to parallelize this routine: the most important
!!  bottleneck is represent by the storage of the excitonic Hamiltonian since a
!!  large number of k-points is needed to obtain converged exciton energies.
!!  The number of eigenstates is usually much smaller than the rank of the full matrix,
!!  this is especially true if we are only interested in the binding energy of the
!!  exciton or in the excitonic states close to the single-particle gap.
!!  Therefore good scaling and good performance should be obtained by distributing
!!  the row of the excitonic Hamiltonian among the nodes while the required
!!  eigenvectors are duplicated on each node. The memory needed to stores the eigenvalues
!!  scales like nreh*nstates where nreh is the rank of the Hamiltonian and this might
!!  render the calculation unfeasible when nstates is large.
!!  On the other hand, having the complex set of trial eigenvectors on each node permits to parallelize
!!  tasks such as the application of the Hamiltonian as well as the orthogonalization or the sub-space rotation
!!  the later two algorithms represent the most CPU demanding part in standard KS calculations
!!  as they scale with the third power of the number of atoms.
!!  The conjugate direction and the gradient as well as Hphi are not distributed as the line minimization
!!  requires the evaluation of <cg_dir_|H_exc|cg_dir>.
!!  Note that this routine has been written having in mind an homogeneous network of machines.
!!  A network made of different CPU will lead to unpredictable results as each node has
!!  to check for the converge of the calculation.
!!
!! PARENTS
!!      m_exc_diago
!!
!! CHILDREN
!!      xmpi_barrier,xmpi_exch,xmpi_sum
!!
!! SOURCE

subroutine exc_iterative_diago(BSp,BS_files,Hdr_bse,prtvol,comm)

!Arguments ------------------------------------
!scalars
 integer,intent(in) :: comm,prtvol
 type(excparam),intent(in) :: BSp
 type(excfiles),intent(in) ::  BS_files
 type(Hdr_type),intent(in) :: Hdr_bse

!Local variables ------------------------------
!scalars
 integer,parameter :: STRICT=2,MEDIUM=1,WORST=0
 integer,parameter :: master=0
 integer(i8b) :: bsize_hmat,bsize_phi_block
 integer :: hexc_size,nstates,nline,nbdbuf,nstep
 integer :: cg_nsteps,my_t1,my_t2,my_nt
 integer :: ii,jj,state,line,max_nline
 integer :: cg_step,nbdbuf_,nsppol,ierr,nproc,my_rank
 real(dp) :: exc_gap,exc_maxene,norm,etrial,etrial_old,deltae,tolwfr
! real(dp) :: deold
 real(dp) :: dhd,dhc,den,fac,poly,xx,root,swap,tan2th,diff,tolwfr_
 !complex(dpc) :: cg_gamma,dotgg,old_dotgg
 real(dp) :: cg_gamma,dotgg,old_dotgg
 real(dp) :: max_resid,costh,sinth
 complex(dpc) :: zz,kprc
 logical,parameter :: DEBUGME=.False.
 logical :: use_mpio,is_resonant,diago_is_real
 character(len=500) :: msg
 character(len=fnlen) :: hexc_fname,ihexc_fname,oeig_fname
 type(stats_t) :: stats
!arrays
 integer :: nline_for(Bsp%nstates),convergence_of(Bsp%nstates)
 real(dp) :: resid(Bsp%nstates),exc_energy(Bsp%nstates),rbuf2(2)
! real(dp),allocatable :: gsc(:,:),cg(:,:)
 !complex,allocatable :: hexc(:,:)
 complex(dpc),allocatable :: hexc(:,:),hji(:),vec_tmp(:)
 complex(dpc),ABI_CONTIGUOUS pointer :: my_phi(:)
 real(dp),allocatable :: hexc_diagonal(:)
 complex(dpc),target,allocatable :: phi_block(:,:)
 complex(dpc),allocatable :: hphi(:) !,buffer_dpc(:)
 complex(dpc),allocatable :: cg_dir(:),grad_dir(:),prc_dir(:)
 complex(dpc),allocatable :: old_cg_dir(:)

!************************************************************************

 DBG_ENTER("COLL")

 if (Bsp%use_coupling>0) then
   ABI_ERROR("CG Method does not support coupling")
 end if

 nsppol = Hdr_bse%nsppol
 if (Hdr_bse%nsppol == 2) then
   ABI_WARNING("nsppol==2 with cg method is still under development")
 end if

 nproc = xmpi_comm_size(comm); my_rank = xmpi_comm_rank(comm)

 use_mpio=.FALSE.
#ifdef HAVE_MPI_IO
 use_mpio = (nproc > 1)
#endif
 use_mpio=.FALSE.
 !use_mpio = .TRUE.

 hexc_size = SUM(Bsp%nreh)
 nstates= Bsp%nstates
 nline  = Bsp%nline
 nbdbuf = Bsp%nbdbuf
 nstep  = Bsp%niter
 tolwfr = Bsp%cg_tolwfr

 write(msg,'(a,i0)')' Iterative diagonalization of the resonant excitonic Hamiltonian, Matrix size= ',hexc_size
 call wrtout(std_out,msg,"COLL")
 call wrtout(ab_out,msg,"COLL")

 ABI_CHECK(hexc_size>=nproc,"hexc_size<nproc!")
 ABI_CHECK(nstates <= hexc_size,"nstates cannot be greater that hexc size!")

 ! Divide the columns of the Hamiltonian among the nodes.
 call xmpi_split_work(hexc_size,comm,my_t1,my_t2)

 my_nt = my_t2-my_t1+1
 write(msg,'(a,i0,a)')" Will handle ",my_nt," columns of the excitonic Hamiltonian. "
 call wrtout(std_out,msg,"PERS")

 tolwfr_ = tolwfr
 if (tolwfr < 10**(-30)) then
   tolwfr_ = tol12
   write(msg,'(2(a,es12.4))')" Input tolwfr= ",tolwfr," Using tolwfr= ",tolwfr_
   ABI_WARNING(msg)
 end if

 cg_nsteps = nstep
 if (cg_nsteps<=0) then
   cg_nsteps = 30
   write(msg,'(2(a,es12.4))')" Input nstep= ",nstep," Using cg_nsteps= ",cg_nsteps
   ABI_WARNING(msg)
 end if

 nbdbuf_ = nbdbuf
 if (nbdbuf<=0) then
   nbdbuf_ = 4
   write(msg,'(2(a,i0))')" Input nbdbuf= ",nbdbuf," Using nbdbuf= ",nbdbuf_
   ABI_WARNING(msg)
 end if

 write(msg,"(4(a,i0,a),a,es12.4)")&
&  " cg_nsteps: ",cg_nsteps,ch10,&
&  " nstates:   ",nstates,ch10,&
&  " nline:     ",nline,ch10,&
&  " nbdbuf:    ",nbdbuf_,ch10,&
&  " tolwfr:    ",tolwfr_
 call wrtout(std_out,msg,"COLL")
 call wrtout(ab_out,msg,"COLL")

 bsize_hmat = 2*dpc*hexc_size*my_nt
 write(msg,'(a,f8.1,a)')' Allocating excitonic Hamiltonian. Memory requested: ',bsize_hmat*b2Mb,' Mb.'
 call wrtout(std_out,msg,"COLL")

 ABI_MALLOC(hexc_diagonal,(my_t1:my_t2))
 ABI_MALLOC_OR_DIE(hexc,(hexc_size,my_t1:my_t2), ierr)
 !
 ! Read and construct full excitonic Hamiltonian using Hermiticity.
 if (BS_files%in_hreso /= BSE_NOFILE) then
   hexc_fname = BS_files%in_hreso
 else
   hexc_fname = BS_files%out_hreso
 end if
 !
 ! Read the resonant block from file.
 is_resonant=.TRUE.
 diago_is_real=(.not.BSp%have_complex_ene)
 call exc_read_rcblock(hexc_fname,Bsp,is_resonant,diago_is_real,nsppol,Bsp%nreh,hexc_size,my_t1,my_t2,hexc,use_mpio,comm)
 !
 ! Save diagonal part for preconditioning.
 do jj=my_t1,my_t2
   hexc_diagonal(jj) = REAL(hexc(jj,jj),kind=dp)
 end do
 !
 ! === Initialisation of the excitonic wavefunctions ===
 ! Two cases are possible.
 !   1) Fill trial eigenvectors with random numbers
 !      One needs to initialize wfs in such a way to avoid symmetry traps,
 !      and to avoid linear dependencies between wavefunctions
 !   2) Read eigenstates generated by a previous calculation.

 bsize_phi_block = 2*spc*my_nt*nstates
 write(msg,'(a,f8.1,a)')' Allocating BSE eigenvectors. Memory requested: ',bsize_phi_block*b2Mb,' Mb.'
 call wrtout(std_out,msg,"COLL",do_flush=.True.)

 ABI_MALLOC_OR_DIE(phi_block,(my_t1:my_t2,nstates), ierr)

 ihexc_fname = ""
 if (BS_files%in_eig /= BSE_NOFILE) ihexc_fname = BS_files%in_eig

 call exc_init_phi_block(ihexc_fname,use_mpio,comm)
 !
 ! =========================
 ! === Orthogonalization ===
 ! =========================
 call exc_cholesky_ortho()
 call exc_check_phi_block("First cholesky ortho")

 ! * Sub-space rotation.
 call exc_subspace_rotation()
 call exc_check_phi_block("First subspace_rotation")
 !
 ! ===========================
 ! ==== Conjugate gradient ===
 ! ===========================
 ABI_MALLOC(hphi,(hexc_size))
 ABI_MALLOC(cg_dir,(hexc_size))
 ABI_MALLOC(old_cg_dir,(hexc_size))
 ABI_MALLOC(grad_dir,(hexc_size))
 ABI_MALLOC(prc_dir,(hexc_size))

 max_nline=nline
 resid(:)=HUGE(one); nline_for(1:nstates)=max_nline; convergence_of(1:nstates)=WORST

 do cg_step=1,cg_nsteps
   do state=1,nstates

     if (prtvol>=10) then ! Tell us what is going on:
       write(msg,'(a,i6,2x,a,i3,a)')' --- exc_iterative_diago is called for state ',state,'for',nline_for(state),' lines'
       call wrtout(std_out,msg,'PERS')
     end if

     ! Extraction of the vector that is iteratively updated.
     my_phi => phi_block(my_t1:my_t2,state)

     do line=1,nline_for(state)
       ! Compute etrial=<phi|H|phi> and the residual [H-etrial]|phi>.
       hphi = czero
       hphi = MATMUL(hexc, my_phi)
       call xmpi_sum(hphi,comm,ierr)

       etrial = DOT_PRODUCT(my_phi, hphi(my_t1:my_t2))
       call xmpi_sum(etrial,comm,ierr)
       exc_energy(state) =  etrial

       ! Compute residual (squared) norm.
       grad_dir(my_t1:my_t2) = hphi(my_t1:my_t2) - etrial*my_phi
       resid(state) =  DOT_PRODUCT(grad_dir(my_t1:my_t2), grad_dir(my_t1:my_t2))
       call xmpi_sum(resid(state),comm,ierr)
       convergence_of(state) = convergence_degree(resid(state))
       !
       ! Check that etrial is decreasing on succeeding lines:
       if (line>1 .and. (etrial > etrial_old+tol12)) then
         write(msg,'(a,i8,a,1p,e14.6,a1,3x,a,1p,e14.6,a1)')&
&          'New trial exc_energy at line ',line,' = ',etrial,ch10,&
&          'is higher than former:',etrial_old,ch10
         ABI_WARNING(msg)
       end if
       etrial_old = etrial
       !
       ! If residual sufficiently small stop line minimization.
       if (convergence_of(state)==STRICT) then
         if (prtvol>=10) then
           write(msg,'(a,i4,a,i2,a,es12.4)')&
&            ' exc_iterative_diago: state ',state,' converged after ',line,&
&            ' line minimizations : resid =',resid(state)
           call wrtout(std_out,msg,'PERS')
         end if
         EXIT !line
       end if

       ! === PROJECT THE STEEPEST DESCENT DIRECTION OVER THE SUBSPACE ORTHOGONAL TO OTHER BANDS ===
       ! The following projection over the subspace orthogonal to occupied bands
       ! is optional. It is a bit more accurate, but doubles the number of N^3 ops.
       ! It is done only if ortalg>=0.

       ! Project the steepest descent direction: direc(2,npw)=<G|H|Cnk> - \sum_{(i<=n)} <G|H|Cik> , normalized.

       ! Grad_dir is already orthogonal to this band
       ABI_MALLOC(hji,(nstates))
       hji=czero

       ! MG TODO Don't know why here we sum over i=<=n!!!!!!!!
       do jj=1,nstates
         if (jj/=state) hji(jj) = DOT_PRODUCT(phi_block(:,jj), hphi(my_t1:my_t2) )
       end do
       call xmpi_sum(hji,comm,ierr)

       do jj=1,nstates
         if (jj/=state) grad_dir(my_t1:my_t2) = grad_dir(my_t1:my_t2) - hji(jj)*phi_block(:,jj)
       end do
       ABI_FREE(hji)
       !
       ! === PRECONDITION THE STEEPEST DESCENT DIRECTION ===
       den = DOT_PRODUCT(grad_dir(my_t1:my_t2), hexc_diagonal(my_t1:my_t2)*grad_dir(my_t1:my_t2) )
       call xmpi_sum(den,comm,ierr)

       do ii=my_t1,my_t2
         ! Teter polynomial ratio, modified according to Kresse, Furthmuller, PRB 54, 11169 (1996) [[cite:Kresse1996]]
         xx = hexc_diagonal(ii)/den
         poly=27._dp+xx*(18._dp+xx*(12._dp+xx*8._dp))
         fac=poly/(poly+16._dp*xx**4)
         kprc = fac*four/(three*den)
         prc_dir(ii) = kprc * grad_dir(ii)
       end do
       !
       ! * PROJECT THE PRECOND. STEEPEST DESCENT DIRECTION OVER THE SUBSPACE ORTHOGONAL TO OTHER BANDS.
       ABI_MALLOC(hji,(nstates))
       hji=czero
       do jj=1,nstates
         hji(jj) = DOT_PRODUCT(phi_block(:,jj), prc_dir(my_t1:my_t2) )
       end do
       call xmpi_sum(hji,comm,ierr)

       do jj=1,nstates
         prc_dir(my_t1:my_t2) = prc_dir(my_t1:my_t2) - hji(jj)*phi_block(:,jj)
       end do
       ABI_FREE(hji)
       !
       ! === COMPUTE THE CONJUGATE-GRADIENT ===
       dotgg = DOT_PRODUCT(prc_dir(my_t1:my_t2),grad_dir(my_t1:my_t2))
       call xmpi_sum(dotgg,comm,ierr)

       if (line==1) then ! At first iteration, cg_gamma is set to zero
         cg_gamma=zero
         old_dotgg=dotgg
         cg_dir = prc_dir
         old_cg_dir = cg_dir
       else
         cg_gamma=dotgg/old_dotgg
         old_dotgg=dotgg
         !write(std_out,*)"cg_gamma= ",cg_gamma
         !cg_dir = prc_dir + cg_gamma*cg_dir
         cg_dir = prc_dir + cg_gamma*old_cg_dir !TODO check this, anyhow it is much faster.
         old_cg_dir =cg_dir  ! old_cg_dir is used to store the previsou CG direction, cg_dir will be orthonormalized to the band
       end if
       !
       ! === PROJECTION OF THE CONJUGATED GRADIENT ===
       zz = DOT_PRODUCT(my_phi, cg_dir(my_t1:my_t2))
       call xmpi_sum(zz,comm,ierr)
       cg_dir(my_t1:my_t2) = cg_dir(my_t1:my_t2) -zz*my_phi(:)

       norm = DOT_PRODUCT(cg_dir(my_t1:my_t2), cg_dir(my_t1:my_t2) )
       call xmpi_sum(norm,comm,ierr)
       norm = SQRT(norm)
       cg_dir = cg_dir/norm ! Have to normalize it.

       ! Line minimization of the Raileigh functional.
       ABI_MALLOC(vec_tmp,(hexc_size))
       vec_tmp=czero
       vec_tmp = MATMUL(hexc, cg_dir(my_t1:my_t2))
       call xmpi_sum(vec_tmp,comm,ierr)

       !if (my_rank==master) then
       !  write(777,*)"cg_step, state, line",cg_step, state, line
       !  write(777,*)vec_tmp
       !end if

       dhd = DOT_PRODUCT( cg_dir(my_t1:my_t2), vec_tmp(my_t1:my_t2))  ! is this always real?
       dhc = REAL( DOT_PRODUCT( my_phi, vec_tmp(my_t1:my_t2) ))
       ABI_FREE(vec_tmp)

       rbuf2 = (/dhd,dhc/)
       call xmpi_sum(rbuf2,comm,ierr)
       dhd = rbuf2(1)
       dhc = rbuf2(2)

       !write(201*(my_rank+1),*)"cg_step, state, line dotgg dhd dhc",cg_step,state,line,dotgg,dhd,dhc

! Taken from cgwf
       ! Compute tan(2 theta),sin(theta) and cos(theta)
       tan2th=2.0_dp*dhc/(etrial-dhd)

       if (abs(tan2th)<1.d-05) then
         costh=1.0_dp-0.125_dp*tan2th**2
         sinth=0.5_dp*tan2th*(1.0_dp-0.375_dp*tan2th**2)
         ! Check that result is above machine precision
         ! FIXME  This part is not safe on clusters made of different machines or different compiation options.
         if (abs(sinth)<epsilon(0._dp)) then
           write(msg, '(a,es16.4)' ) ' exc_iterative_diago: converged with tan2th= ',tan2th
           call wrtout(std_out,msg,'PERS')
           EXIT !Exit from the loop on line
         end if

       else
         root =sqrt(1.0_dp+tan2th**2)
         costh=sqrt(0.5_dp+0.5_dp/root)
         sinth=sign(sqrt(0.5_dp-0.5_dp/root),tan2th)
       end if
       !
       ! Check for lower of two possible roots (same sign as curvature at theta where slope is zero)
       diff=(etrial-dhd)
       if (diff>zero) then !   Swap c and d if value of diff is positive
         swap=costh
         costh=-sinth
         sinth=swap
         if (prtvol<0 .or. prtvol>=10) then
           write(msg,'(a,i4,es16.6)')' exc_iterative_diago: swap roots, line,diff= ',line,diff
           call wrtout(std_out,msg,'PERS')
         end if
       end if
       !
       ! === GENERATE NEW |wf>, H|wf>  =============
       my_phi = costh*my_phi + sinth*cg_dir(my_t1:my_t2)
       !write(100*(my_rank+1),*)"cg_step state, line costh sinth etrial",cg_step,state,line,costh,sinth,etrial
!end  taken from cgwf

       !norm = SQRT( DOT_PRODUCT(my_phi,my_phi) )
       !my_phi = my_phi /norm
       !write(std_out,*)norm
       !write(std_out,*)DOT_PRODUCT(hphi,my_phi),cos(theta_min)

       ! ======================================================================
       ! =========== CHECK CONVERGENCE AGAINST TRIAL ENERGY ===================
       ! ======================================================================
       ! Compute delta(E)
       !deltae=chc*(costh**2-1._dp)+dhd*sinth**2+2._dp*costh*sinth*dhc
       deltae=etrial*(costh**2-1._dp)+dhd*sinth**2+2._dp*costh*sinth*dhc

       ! Check convergence and eventually exit
       ! if (line==1) then
       !   deold=deltae
       ! else if (abs(deltae)<0.005_dp*abs(deold) .and. line/=nline_for(state))then
       !  if (prtvol>=10)then
       !   write(msg, '(a,i4,1x,a,1p,e12.4,a,e12.4,a)' ) &
       !&   ' cgwf: line',line,&
       !&   ' deltae=',deltae,' < 0.005*',deold,' =>skip lines'
       !   call wrtout(std_out,msg,'PERS')
       !  end if
       !  exc_energy(state) = exc_energy(state) + deltae
       !  EXIT
       ! end if
     end do ! LOOP FOR A GIVEN BAND. Note that there are three "exit" instructions inside
     ! Modify nline_for(state) according to converge degree.
     !if (convergence_of(state) == STRICT) nline_for(state) = MAX(max_nline-2,2)
     !if (convergence_of(state) == MEDIUM) nline_for(state) = MAX(max_nline-1,2)
     !if (convergence_of(state) == WORST ) nline_for(state) = max_nline
   end do !state

   if (prtvol>2) then
     do ii=0,(nstates-1)/8
       write(msg,'(a,8es10.2)')' res:',(resid(state),state=1+ii*8,MIN(nstates,8+ii*8))
       call wrtout(std_out,msg,'COLL')
     end do
     do ii=0,(nstates-1)/8
       write(msg,'(a,8es10.2)')' ene:',(exc_energy(state),state=1+ii*8,MIN(nstates,8+ii*8))
       call wrtout(std_out,msg,'COLL')
     end do
   end if

   write(msg,'(a,i0)')"After cg_step: ",cg_step
   call exc_check_phi_block(msg)

   ! Find largest residual over bands and Print residuals
   max_resid=MAXVAL( resid(:MAX(1,nstates-nbdbuf_)) )

   if (max_resid < tolwfr_) then
     write(msg,'(a,i0,2(a,es10.2),a,i0,a)')&
&      " After ",cg_step," iterations, max_resid= ",max_resid," < tolwfr= ",tolwfr_," ( Excluding nbdbuf= ",nbdbuf_,")"
     call wrtout(std_out,msg,'COLL')
     EXIT ! cg_step
   end if

   if (cg_step==1.or.MOD(cg_step,1)==0) then
     call wrtout(std_out," Subspace rotation + exc_cholesky_ortho ","COLL")

     call exc_subspace_rotation()
     call exc_cholesky_ortho()

     !mcg=hexc_size; mgsc=hexc_size; useoverlap=0
     !allocate(cg(2,mcg),gsc(2,mgsc*useoverlap))
     !do ii=1,nstates
     ! cg(1,:) = REAL (phi_block(:,ii))
     ! cg(2,:) = AIMAG(phi_block(:,ii))
     ! call fxphas(cg,gsc,0,0,1,mcg,mgsc,MPI_enreg_seq,1,hexc_size,useoverlap)
     ! phi_block(:,ii)=CMPLX(cg(1,:),cg(2,:))
     !end do
     !deallocate(cg,gsc)

   end if

!XG20141126 : At present, keep this fake test. Seems that there is some bug on shiva
!(compiler ?) so that the result is erroneous without it. Even suppressing the
!"stop" instruction triggers the bug ...
     if(cg_step==cg_nsteps+1)then
       write(std_out,*)' One should not be here : cg_step==cg_nsteps+1 '
       stop
     endif

 end do !cg_step

 ! Release some memory before entering RMM-DIIS
 ABI_FREE(hphi)
 ABI_FREE(cg_dir)
 ABI_FREE(old_cg_dir)
 ABI_FREE(grad_dir)
 ABI_FREE(prc_dir)

 do ii=0,(nstates-1)/8
   write(msg,'(a,8es10.2)')' res:',(resid(state),state=1+ii*8,min(nstates,8+ii*8))
   call wrtout(std_out,msg,'COLL')
 end do
 do ii=0,(nstates-1)/8
   write(msg,'(a,8es10.2)')' ene:',(exc_energy(state),state=1+ii*8,min(nstates,8+ii*8))
   call wrtout(std_out,msg,'COLL')
 end do

 stats = stats_eval(resid)

 write(msg,"(4(a,es10.2))")&
&  ". Residuals: min value: ",stats%min,", Max value: ",stats%max,", mean: ",stats%mean,", stdev: ",stats%stdev
 call wrtout(std_out,msg)
 call wrtout(ab_out,msg)

 if (max_resid > tolwfr_) then
   write(msg,'(2a,i5,2a,2(a,es10.2),a,i3,a)')ch10,&
&    " WARNING: conjugate-gradient not converged after ",cg_step," iterations.",ch10,&
&    " max_resid= ",max_resid," > tolwfr= ",tolwfr_," ( Excluding nbdbuf= ",nbdbuf_,")"
   call wrtout(ab_out,msg,'COLL')
   call wrtout(std_out,msg,'COLL')
 end if

 exc_gap    = MINVAL(exc_energy)
 exc_maxene = MAXVAL(exc_energy)

 write(msg,'(a,2(a,f7.2,2a))')ch10,&
&  " First excitonic eigenvalue= ",exc_gap*Ha_eV,   " [eV]. ",ch10,&
&  " Last  excitonic eigenvalue= ",exc_maxene*Ha_eV," [eV]. ",ch10
 call wrtout(std_out,msg,"COLL")
 call wrtout(ab_out,msg,"COLL")

 call exc_check_phi_block("END OF CONJUGATE-GRADIENT")

 ABI_FREE(hexc)
 ABI_FREE(hexc_diagonal)
 !
 ! =====================================
 ! ==== Write final results on file ====
 ! =====================================
 oeig_fname = BS_files%out_eig
 if (oeig_fname== BSE_NOFILE) then
   ABI_WARNING("oeig_fname was set to "//TRIM(BSE_NOFILE))
   oeig_fname = TRIM(BS_files%out_basename)//"_BSEIG"
   ABI_WARNING("using oeig_fname : "//TRIM(oeig_fname))
 end if

 call exc_write_phi_block(oeig_fname,use_mpio)

 ABI_FREE(phi_block)

 call xmpi_barrier(comm)

 DBG_EXIT("COLL")

CONTAINS  !===========================================================
!!***

!----------------------------------------------------------------------

!!****f* m_exc_itdiago/exc_init_phi_block
!! NAME
!! exc_init_phi_block
!!
!! FUNCTION
!!  Initialize the eigenstates either from file or fill them with random number
!!  if restart file is not available
!!
!! INPUTS
!!  ihexc_fname=
!!    Name of the file from which the eigenvectors will be read.
!!    Empty string to initialize trial eigenvectors with random numbers.
!!
!! SIDE EFFECTS
!!   phi_block(my_t1:my_t2,nstates)=Contains the trial eigenstates.
!!
!! PARENTS
!!      m_exc_itdiago
!!
!! CHILDREN
!!      xmpi_barrier,xmpi_exch,xmpi_sum
!!
!! SOURCE

subroutine exc_init_phi_block(ihexc_fname,use_mpio,comm)

!Arguments ------------------------------------
!scalars
 integer,intent(in) :: comm
 logical,intent(in) :: use_mpio
 character(len=*),intent(in) :: ihexc_fname

!Local variables ------------------------------
 integer :: eig_unt,hexc_size_restart,ii,state,seed
 integer ::  fold1,fold2,foldim,foldre
 real(dp) :: cputime,walltime,gflops
 character(len=500) :: errmsg
!arrays
 complex(dpc),allocatable :: buffer_dpc(:)
#ifdef HAVE_MPI_IO
 integer:: amode,mpi_fh,mpi_err,old_type,etype,eig_type,my_nel,ierr,my_nrows
 integer(XMPI_OFFSET_KIND) :: ehdr_offset,my_offset,my_offpad,fmarker
 integer(XMPI_OFFSET_KIND),allocatable :: bsize_frecord(:)
 integer :: array_of_sizes(2),array_of_subsizes(2),array_of_starts(2)
#endif

!************************************************************************

 if (LEN_TRIM(ihexc_fname) == 0) then
   call wrtout(std_out," Initializing eigenvectors with random numbers","COLL")
   !
   ! Use random number generator. For portability, use only integer numbers
   ! The series of couples (fold1,fold2) is periodic with a period of
   ! 3x5x7x11x13x17x19x23x29x31, that is, larger than 2**32, the largest integer*4
   ! fold1 is between 0 and 34, fold2 is between 0 and 114. As sums of five
   ! uniform random variables, their distribution is close to a gaussian
   ! the gaussian distributions are folded, in order to be back to a uniform distribution
   ! foldre is between 0 and 20, foldim is between 0 and 18.
   !
   do state=1,nstates
     do ii=my_t1,my_t2
       seed=ii+(state-1)*hexc_size ! Different seed for different transitions and bands
       fold1 =mod(seed,3)+mod(seed,5)+mod(seed,7)+mod(seed,11)+mod(seed,13)
       fold2 =mod(seed,17)+mod(seed,19)+mod(seed,23)+mod(seed,29)+mod(seed,31)
       foldre=mod(fold1+fold2,21)
       foldim=mod(3*fold1+2*fold2,19)

       phi_block(ii,state) = DCMPLX(foldre,foldim)
     end do
   end do

 else

   call cwtime(cputime, walltime, gflops, "start")

   if (.not.use_mpio) then
     call wrtout(std_out," Initializing eigenvectors from file: "//TRIM(ihexc_fname)//" using Fortran IO.","COLL")

     if (open_file(ihexc_fname,msg,newunit=eig_unt,form='unformatted',status="old") /=0 ) then
       ABI_ERROR(msg)
     end if

     read(eig_unt, err=10, iomsg=errmsg) hexc_size_restart
     ABI_CHECK(hexc_size_restart==hexc_size,"hexc_size_restart /= hexc_size")
     read(eig_unt, err=10, iomsg=errmsg) !skip DCMPLX(exevl(1:hexc_size))

     ABI_MALLOC(buffer_dpc,(hexc_size))
     do ii=1,nstates
       read(eig_unt, err=10, iomsg=errmsg) buffer_dpc
       phi_block(my_t1:my_t2,ii) = buffer_dpc(my_t1:my_t2)
     end do
     ABI_FREE(buffer_dpc)

     close(eig_unt, err=10, iomsg=errmsg)
   else
     call wrtout(std_out," Initializing eigenvectors from file: "//TRIM(ihexc_fname)//" using MPI-IO.","COLL")
#ifdef HAVE_MPI_IO
     !
     ! Open the file with MPI-IO
     amode=MPI_MODE_RDONLY

     call MPI_FILE_OPEN(comm, ihexc_fname, amode, MPI_INFO_NULL, mpi_fh, mpi_err)
     msg = " MPI_IO error opening file: "//TRIM(ihexc_fname)
     ABI_CHECK_MPI(mpi_err,msg)

     ! Move the file pointer to skip the first two records.
     ehdr_offset=0
     call xmpio_read_frm(mpi_fh,ehdr_offset,xmpio_collective,fmarker,mpi_err)
     write(std_out,*)"fmarker first record ",fmarker
     call xmpio_read_frm(mpi_fh,ehdr_offset,xmpio_collective,fmarker,mpi_err)
     write(std_out,*)"fmarker first record ",fmarker
     !%call hdr_mpio_skip(mpi_fh,fform,ehdr_offset)
     !%ehdr_offset = 4*xmpio_bsize_frm + xmpio_bsize_int + nstates*xmpio_bsize_dpc

     etype=MPI_BYTE; old_type=MPI_DOUBLE_COMPLEX

     my_nrows=my_t2-my_t1+1; old_type=MPI_DOUBLE_COMPLEX
     array_of_sizes    = (/hexc_size,nstates/)
     array_of_subsizes = (/my_nrows,nstates/)
     array_of_starts   = (/my_t1,1/)
     call xmpio_create_fsubarray_2D(array_of_sizes,array_of_subsizes,array_of_starts,old_type,eig_type,my_offpad,mpi_err)
     ABI_CHECK_MPI(mpi_err,"fsubarray_2D")
     !
     ! Each node uses a different offset to skip the header and the blocks written by the other CPUs.
     my_offset = ehdr_offset + my_offpad

     call MPI_FILE_SET_VIEW(mpi_fh, my_offset, etype, eig_type, 'native', MPI_INFO_NULL, mpi_err)
     ABI_CHECK_MPI(mpi_err,"SET_VIEW")

     call MPI_TYPE_FREE(eig_type,mpi_err)
     ABI_CHECK_MPI(mpi_err,"MPI_TYPE_FREE")

     my_nel = my_nrows*nstates
     call MPI_FILE_READ_ALL(mpi_fh, phi_block, my_nel, MPI_DOUBLE_COMPLEX, MPI_STATUS_IGNORE, mpi_err)
     ABI_CHECK_MPI(mpi_err,"FILE_READ")

     ! It seems that personal calls make the code stuck
     ! check the fortran markers.
     ABI_MALLOC(bsize_frecord,(nstates))
     bsize_frecord = hexc_size * xmpi_bsize_dpc
     ! ehdr_offset points to the end of the header.
     call xmpio_check_frmarkers(mpi_fh,ehdr_offset,xmpio_collective,nstates,bsize_frecord,ierr)
     ABI_CHECK(ierr==0,"Error in Fortran markers")
     ABI_FREE(bsize_frecord)
     !
     ! Close the file.
     call MPI_FILE_CLOSE(mpi_fh, mpi_err)
     ABI_CHECK_MPI(mpi_err,"FILE_CLOSE")
#else
     ABI_ERROR("You should not be here")
#endif
   end if

   call cwtime(cputime, walltime, gflops, "stop")
   write(msg,'(2(a,f9.1),a)')" IO operation completed. cpu_time: ",cputime,"[s], walltime: ",walltime," [s]"
   call wrtout(std_out, msg, "COLL", do_flush=.True.)
 end if

 return

 ! Handle IO-error
10 continue
 ABI_ERROR(errmsg)

end subroutine exc_init_phi_block
!!***

!----------------------------------------------------------------------

!!****f* m_exc_itdiago/exc_write_phi_block
!! NAME
!! exc_write_phi_block
!!
!! FUNCTION
!!  Write phi_block on the Fortran file oeig_fname.
!!
!! PARENTS
!!      m_exc_itdiago
!!
!! CHILDREN
!!      xmpi_barrier,xmpi_exch,xmpi_sum
!!
!! SOURCE

subroutine exc_write_phi_block(oeig_fname,use_mpio)

!Arguments ------------------------------------
!scalars
 character(len=*),intent(in) :: oeig_fname
 logical,intent(in) :: use_mpio

!Local variables ------------------------------
 integer :: eig_unt,state,mpi_err !,fform
 real(dp) :: cputime,walltime,gflops
 character(len=500) :: msg,errmsg
! type(Hdr_type) :: hexc_Hdr
 logical :: do_ep_lifetime
!!arrays
 complex(dpc),allocatable :: buffer_dpc(:)
#ifdef HAVE_MPI_IO
 integer:: amode,mpi_fh,old_type,etype,eig_type,my_nel,ierr,my_nrows
 integer(XMPI_OFFSET_KIND) :: ehdr_offset,my_offset,my_offpad,fmarker
 integer(XMPI_OFFSET_KIND),allocatable :: bsize_frecord(:)
 integer :: array_of_sizes(2),array_of_subsizes(2),array_of_starts(2)
#endif

!************************************************************************

 do_ep_lifetime = .FALSE.

 call cwtime(cputime, walltime, gflops, "start")

 if (.not.use_mpio) then

   ! * Master writes the header.
   if (my_rank==master) then
     call wrtout(std_out," Writing eigenstates on file "//TRIM(oeig_fname)//" via Fortran-IO","COLL")
     if (open_file(oeig_fname,msg, newunit=eig_unt, form='unformatted') /= 0) then
       ABI_ERROR(msg)
     end if
     write(eig_unt, err=10, iomsg=errmsg) do_ep_lifetime
     write(eig_unt, err=10, iomsg=errmsg) hexc_size, nstates
     write(eig_unt, err=10, iomsg=errmsg) CMPLX(exc_energy(1:nstates),kind=dpc)
   end if

   ! Wavefunctions are gathered on the master node band-by-band.
   ! TODO bands should be treated in blocks to minimize the number of MPI calls.
   ABI_MALLOC_OR_DIE(buffer_dpc,(hexc_size), ierr)

   do state=1,nstates
     buffer_dpc=czero
     buffer_dpc(my_t1:my_t2) = phi_block(:,state)
     call xmpi_sum_master(buffer_dpc,master,comm,mpi_err)
     if (my_rank==master) write(eig_unt, err=10, iomsg=errmsg) buffer_dpc(1:hexc_size)
   end do
   ABI_FREE(buffer_dpc)

   if (my_rank==master) close(eig_unt, err=10, iomsg=errmsg)

 else
#ifdef HAVE_MPI_IO
   call wrtout(std_out," Writing eigenstates on file "//TRIM(oeig_fname)//" with MPI-IO","COLL")

   ! Write the header.
   if (my_rank==master) then
     ! Write header using Fortran primitives.
     if (open_file(oeig_fname,msg,newunit=eig_unt,form='unformatted') /= 0) then
       ABI_ERROR(msg)
     end if
     write(eig_unt, err=10, iomsg=errmsg) nstates
     write(eig_unt, err=10, iomsg=errmsg) CMPLX(exc_energy(1:nstates),kind=dpc)
     ! TODO: change setup_bse so that Hdr_bse reflects the parameters of the run.
     close(eig_unt, err=10, iomsg=errmsg)
   end if

   call xmpi_barrier(comm)

   ! Open the file with MPI-IO
   amode=MPI_MODE_RDWR

   call MPI_FILE_OPEN(comm, oeig_fname, amode, MPI_INFO_NULL, mpi_fh, mpi_err)
   msg = " MPI_IO error opening file: "//TRIM(oeig_fname)
   ABI_CHECK_MPI(mpi_err,msg)

   ! Move the file pointer to skip the first two records.
   ehdr_offset=0
   call xmpio_read_frm(mpi_fh,ehdr_offset,xmpio_collective,fmarker,mpi_err)
   !write(std_out,*)"fmarker first record ",fmarker
   call xmpio_read_frm(mpi_fh,ehdr_offset,xmpio_collective,fmarker,mpi_err)
   !write(std_out,*)"fmarker first record ",fmarker
   !$call hdr_mpio_skip(mpi_fh,fform,ehdr_offset)
   !$ehdr_offset = 4*xmpio_bsize_frm + xmpio_bsize_int + nstates*xmpio_bsize_dpc

   etype=MPI_BYTE; old_type=MPI_DOUBLE_COMPLEX

   my_nrows=my_t2-my_t1+1; old_type=MPI_DOUBLE_COMPLEX
   array_of_sizes    = (/hexc_size,nstates/)
   array_of_subsizes = (/my_nrows,nstates/)
   array_of_starts   = (/my_t1,1/)
   call xmpio_create_fsubarray_2D(array_of_sizes,array_of_subsizes,array_of_starts,old_type,eig_type,my_offpad,mpi_err)
   ABI_CHECK_MPI(mpi_err,"fsubarray_2D")
   !
   ! Each node uses a different offset to skip the header and the blocks written by the other CPUs.
   my_offset = ehdr_offset + my_offpad

   call MPI_FILE_SET_VIEW(mpi_fh, my_offset, etype, eig_type, 'native', MPI_INFO_NULL, mpi_err)
   ABI_CHECK_MPI(mpi_err,"SET_VIEW")

   call MPI_TYPE_FREE(eig_type,mpi_err)
   ABI_CHECK_MPI(mpi_err,"MPI_TYPE_FREE")

   my_nel = my_nrows*nstates
   call MPI_FILE_WRITE_ALL(mpi_fh, phi_block, my_nel, MPI_DOUBLE_COMPLEX, MPI_STATUS_IGNORE, mpi_err)
   ABI_CHECK_MPI(mpi_err,"FILE_WRITE")

   ! It seems that personal calls make the code stuck
   ABI_MALLOC(bsize_frecord,(nstates))
   bsize_frecord = hexc_size * xmpi_bsize_dpc
   ! ehdr_offset points to the end of the header.
   call xmpio_write_frmarkers(mpi_fh,ehdr_offset,xmpio_collective,nstates,bsize_frecord,ierr)
   ABI_CHECK(ierr==0,"Error while writing Fortran markers")
   ABI_FREE(bsize_frecord)
   !
   ! Close the file.
   call MPI_FILE_CLOSE(mpi_fh, mpi_err)
   ABI_CHECK_MPI(mpi_err,"FILE_CLOSE")
#else
   ABI_ERROR("MPI-IO support not enabled")
#endif
 end if

 call cwtime(cputime, walltime, gflops, "stop")
 write(msg,'(2(a,f9.1),a)')" IO operation completed. cpu_time: ",cputime,"[s], walltime: ",walltime," [s]"
 call wrtout(std_out, msg, "COLL", do_flush=.True.)

 return

 ! Handle IO-error
10 continue
 ABI_ERROR(errmsg)

end subroutine exc_write_phi_block
!!***

!----------------------------------------------------------------------

!!****f* m_exc_itdiago/exc_subspace_rotation
!! NAME
!! exc_subspace_rotation
!!
!! FUNCTION
!!  This routine performs the subspace rotation.
!!
!! SIDE EFFECTS
!!   phi_block(my_t1:my_t2,nstates)=Contains the trial eigenstates.
!!
!! PARENTS
!!      m_exc_itdiago
!!
!! CHILDREN
!!      xmpi_barrier,xmpi_exch,xmpi_sum
!!
!! SOURCE

subroutine exc_subspace_rotation()

!Local variables ------------------------------
 integer :: ii,jj,ipack,ierr
!arrays
 real(dp),allocatable :: sub_ene(:)
! real(dp),allocatable :: evec(:,:)
 complex(dpc),allocatable :: sub_ham(:,:),sub_pham(:),hphi_tot(:)
! complex(dpc),allocatable :: phi_tmp(:,:)

!************************************************************************

 ! * Sub-space rotation. Calculate <phi_i|H|phi_j> in packed form.
 ! TODO: this part can be rewritten using BLAS3 routines.

 ABI_MALLOC(hphi_tot,(hexc_size))
 ABI_MALLOC(sub_pham,(nstates*(nstates+1)/2))
 sub_pham=czero; ipack=0

 do jj=1,nstates
   hphi_tot = czero
   hphi_tot(:) = MATMUL(hexc, phi_block(:,jj))
   call xmpi_sum(hphi_tot,comm,ierr)

   do ii=1,jj
     ipack=ipack+1
     sub_pham(ipack) = DOT_PRODUCT(phi_block(my_t1:my_t2,ii), hphi_tot(my_t1:my_t2) )
     if (ii==jj) sub_pham(ipack) = REAL(sub_pham(ipack),kind=dp)
   end do
 end do
 call xmpi_sum(sub_pham,comm,ierr)

 ABI_MALLOC(sub_ham,(nstates,nstates))
 sub_ham=czero
 ABI_MALLOC(sub_ene,(nstates))

 call xhpev("Vectors","Upper",nstates,sub_pham,sub_ene,sub_ham,nstates) !,comm)

 ABI_FREE(hphi_tot)
 ABI_FREE(sub_pham)
 ABI_FREE(sub_ene)

 !do ii=1,nstates
 ! norm = DOT_PRODUCT(sub_ham(:,ii),sub_ham(:,ii))
 ! write(std_out,*)"norm subspac",norm
 ! sub_ham(:,ii) = sub_ham(:,ii)/norm
 !end do

 !allocate(evec(2*nstates,nstates))

 !do ii=1,nstates
 ! do jj=1,nstates
 ! evec(jj,  ii) = REAL (sub_ham(jj,ii))
 ! evec(jj+1,ii) = AIMAG(sub_ham(jj,ii))
 ! end do
 !end do

 !call normev(evec,nstates,nstates)

 !do ii=1,nstates
 ! do jj=1,nstates
 !  sub_ham(jj,ii) = CMPLX( evec(jj,ii),evec(jj+1,ii) )
 ! end do
 !end do
 !deallocate(evec)

#if 0
 ABI_MALLOC(phi_tmp,(my_nt,nstates))
 phi_tmp = phi_block

 call ZGEMM('N','N',my_nt,nstates,nstates,cone,phi_tmp,my_nt,sub_ham,nstates,czero,phi_block,my_nt)

 ABI_FREE(phi_tmp)
#else
 phi_block = MATMUL(phi_block,sub_ham)
#endif

 ABI_FREE(sub_ham)

end subroutine exc_subspace_rotation
!!***

!----------------------------------------------------------------------

!!****f* m_exc_itdiago/exc_cholesky_ortho
!! NAME
!! exc_cholesky_ortho
!!
!! FUNCTION
!!  This routine performs the orthogonalization of the trial eigenstates using the
!!  Cholesky Algorithm.
!!
!! SIDE EFFECTS
!!   phi_block(my_t1:my_t2,nstates)=Contains the trial eigenstates.
!!
!! PARENTS
!!      m_exc_itdiago
!!
!! CHILDREN
!!      xmpi_barrier,xmpi_exch,xmpi_sum
!!
!! SOURCE

subroutine exc_cholesky_ortho()

!Local variables ------------------------------
 integer :: my_info,ii,jj,ipack,ierr
 logical,parameter :: use_unpacked = .False.
!arrays
 complex(dpc),allocatable :: overlap(:,:),povlp(:)

!************************************************************************

 ! 1) overlap_ij =  <phi_i|phi_j>
 ABI_MALLOC(overlap, (nstates,nstates))

 if (use_unpacked) then
   overlap = czero

   call ZGEMM('C','N',nstates,nstates,my_nt,cone,phi_block,my_nt,phi_block,my_nt,czero,overlap,nstates)
   call xmpi_sum(overlap,comm,ierr)

   do ii=1,nstates
     overlap(ii,ii)=REAL(overlap(ii,ii),kind=dp)
   end do

   ! 2) Cholesky factorization: overlap = U^H U with U upper triangle matrix.
   call ZPOTRF('U',nstates,overlap,nstates,my_info)
   if (my_info/=0)  then
     write(msg,'(a,i3)')' ZPOTRF returned info= ',my_info
     ABI_ERROR(msg)
   end if

 else
   ! 1) Calculate overlap_ij =  <phi_i|phi_j> in packed form.
   ABI_MALLOC(povlp,(nstates*(nstates+1)/2))
   povlp = czero; ipack=0
   do jj=1,nstates
     do ii=1,jj
       ipack=ipack+1
       povlp(ipack) = DOT_PRODUCT( phi_block(my_t1:my_t2,ii), phi_block(my_t1:my_t2,jj) )
       if (ii==jj) povlp(ipack) = REAL(povlp(ipack),kind=dp)
     end do
   end do
   call xmpi_sum(povlp,comm,ierr)

   ! 2) Cholesky factorization: overlap = U^H U with U upper triangle matrix.
   call ZPPTRF("U",nstates,povlp,my_info)
   if (my_info/=0)  then
     write(msg,'(a,i3)')' ZPPTRF returned info= ',my_info
     ABI_ERROR(msg)
   end if
   !call xmpi_sum(povlp,comm,ierr)
   !povlp=povlp/nproc

   !unpack povlp to prepare call to ZTRSM.
   ipack=0
   do jj=1,nstates
     do ii=1,jj
       ipack=ipack+1
       if (ii/=jj) then
         overlap(ii,jj)=      povlp(ipack)
         overlap(jj,ii)=CONJG(povlp(ipack))
       else
         overlap(ii,ii)=REAL(povlp(ipack),kind=dp)
       end if
     end do
   end do
   ABI_FREE(povlp)
 end if

 ! Check if this can be done with Scalapack. Direct PZTRSM is not provided

 ! 3) Solve X U = phi_block, on exit the phi_block treated by this node is orthonormalized.
 !call ZTRSM('R','U','N','N',hexc_size,nstates,cone,overlap,nstates,phi_block,hexc_size)
 call ZTRSM('Right','Upper','Normal','Normal',my_nt,nstates,cone,overlap,nstates,phi_block,my_nt)
 ABI_FREE(overlap)

end subroutine exc_cholesky_ortho
!!***

!----------------------------------------------------------------------

!!****f* m_exc_itdiago/convergence_degree
!! NAME
!! convergence_degree
!!
!! FUNCTION
!!  Return the degree of convergence from the input residual.
!!
!! INPUTS
!!  resid=Residual.
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE

function convergence_degree(resid)

!Arguments
 integer :: convergence_degree
 real(dp),intent(in) :: resid

!************************************************************************

 if (resid<tolwfr_) then
   convergence_degree = STRICT
 else
   convergence_degree = WORST
   if (resid<tolwfr_*10**5) convergence_degree = MEDIUM
 end if

end function convergence_degree
!!***

!----------------------------------------------------------------------

!!****f* m_exc_itdiago/exc_check_phi_block
!! NAME
!! exc_check_phi_block
!!
!! FUNCTION
!!  Debugging tools
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!      m_exc_itdiago
!!
!! CHILDREN
!!      xmpi_barrier,xmpi_exch,xmpi_sum
!!
!! SOURCE

subroutine exc_check_phi_block(string)

!Arguments ------------------------------------
!scalars
 character(len=*),intent(in) :: string

!Local variables ------------------------------
!scalars
 integer :: ii,jj,ierr
 real(dp) :: err,rdum
!arrays
 complex(dpc),allocatable :: lbuff(:,:)

!************************************************************************

 if (.not. DEBUGME) return

#if 0
 ABI_MALLOC(lbuff,(hexc_size,nstates))
 err = -one
 do irank=1,nproc-1
   call xmpi_exch(phi_block,hexc_size*nstates,irank,lbuff,master,comm,ierr)
   if (my_rank==master) then
     lbuff = lbuff-phi_block
     err = MAX(err,MAXVAL(MAXVAL(ABS(lbuff),DIM=1)))
   end if
   call xmpi_barrier(comm)
 end do
 ABI_FREE(lbuff)
#else

 ABI_MALLOC(lbuff,(nstates,nstates))
 lbuff=czero
 do jj=1,nstates
   do ii=1,jj
     lbuff(ii,jj) = DOT_PRODUCT( phi_block(my_t1:my_t2,ii), phi_block(my_t1:my_t2,jj) )
   end do
 end do
 call xmpi_sum(lbuff,comm,ierr)

 err = -one
 do jj=1,nstates
   do ii=1,jj
     if (ii==jj) then
       rdum =  ABS(lbuff(ii,jj)-one)
     else
       rdum =  ABS(lbuff(ii,jj))
     end if
     err = MAX(err,rdum)
   end do
 end do
 ABI_FREE(lbuff)
#endif

 if (my_rank==master) then
   write(std_out,*)"After ",TRIM(string),", MAX inconsistency error in phi_block= ",err
 end if

 !write(std_out,*)"master casts its own data"
 !call xmpi_bcast(phi_block,master,comm,ierr)

end subroutine exc_check_phi_block
!!***

!----------------------------------------------------------------------

end subroutine exc_iterative_diago
!!***

end module m_exc_itdiago
!!***
