fleur.F90 18.8 KB
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!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
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MODULE m_fleur
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  IMPLICIT NONE
CONTAINS
  SUBROUTINE fleur_execute(mpi_comm)

    !     ***************************************************************
    !
    !     based on flapw7 (c.l.fu, m.weinert, e.wimmer):
    !     full potential linearized augmented plane wave method for thin
    !     films and superlattices (version 7 ---- general symmetry)
    !     symmetry part       ---  e.wimmer
    !     potential generator ---  c.l.fu,r.podloucky
    !     matrix elements     ---  m.weinert
    !     charge density      ---  c.l.fu
    !                                c.l.fu        1987
    !     2nd variation diagon.  --- r.-q. wu      1992
    !     forces a la Yu et al   --- r.podloucky   1995
    !     full relativistic core --- a.shick       1996
    !     broyden mixing         --- r.pentcheva   1996
    !     gga (pw91, pbe)        --- t.asada       1997
    !     local orbitals         --- p.kurz        1997
    !     automatic symmetry     --- w.hofer       1997
    !     core tails & start     --- r.abt         1998
    !     spin orbit coupling    --- a.shick,x.nie 1998
    !     non-colinear magnet.   --- p.kurz        1999
    !     one-dimensional        --- y.mokrousov   2002
    !     exchange parameters    --- m.lezaic      2004
    !
    !                       g.bihlmayer, s.bluegel 1999
    !     ***************************************************************
    !----------------------------------------
    ! this routine is the main PROGRAM

    USE m_types
    USE m_constants
    USE m_fleur_init
    USE m_optional
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    USE m_cdn_io
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    USE m_broyd_io
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    USE m_qfix
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    USE m_vgen
    USE m_writexcstuff
    USE m_vmatgen
    USE m_eigen
    USE m_eigenso
    USE m_fermie
    USE m_force0
    USE m_cdngen
    USE m_totale
    USE m_potdis
    USE m_mix
    USE m_xmlOutput
    USE m_juDFT_time
    USE m_calc_hybrid
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    USE m_rdmft
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    USE m_wann_optional
    USE m_wannier
    USE m_bs_comfort
    USE m_gen_map
    USE m_dwigner
    USE m_ylm
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#ifdef CPP_MPI
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    USE m_mpi_bc_potden
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#endif
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    USE m_eig66_io
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    USE m_chase_diag
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    IMPLICIT NONE

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    INTEGER, INTENT(IN)             :: mpi_comm

    TYPE(t_input)                   :: input
    TYPE(t_field)                   :: field, field2
    TYPE(t_dimension)               :: DIMENSION
    TYPE(t_atoms)                   :: atoms
    TYPE(t_sphhar)                  :: sphhar
    TYPE(t_cell)                    :: cell
    TYPE(t_stars)                   :: stars
    TYPE(t_sym)                     :: sym
    TYPE(t_noco)                    :: noco
    TYPE(t_vacuum)                  :: vacuum
    TYPE(t_sliceplot)               :: sliceplot
    TYPE(t_banddos)                 :: banddos
    TYPE(t_obsolete)                :: obsolete
    TYPE(t_enpara)                  :: enpara
    TYPE(t_results)                 :: results
    TYPE(t_kpts)                    :: kpts
    TYPE(t_hybrid)                  :: hybrid
    TYPE(t_oneD)                    :: oneD
    TYPE(t_mpi)                     :: mpi
    TYPE(t_coreSpecInput)           :: coreSpecInput
    TYPE(t_wann)                    :: wann
    TYPE(t_potden)                  :: vTot, vx, vCoul, vTemp
    TYPE(t_potden)                  :: inDen, outDen
    CLASS(t_xcpot),     ALLOCATABLE :: xcpot
    CLASS(t_forcetheo), ALLOCATABLE :: forcetheo

    ! local scalars
    INTEGER :: eig_id,archiveType
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    INTEGER :: n,iter,iterHF
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    LOGICAL :: l_opti,l_cont,l_qfix,l_wann_inp,l_real
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    REAL    :: fix
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#ifdef CPP_MPI
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    INCLUDE 'mpif.h'
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    INTEGER :: ierr(2)
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#endif
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    mpi%mpi_comm = mpi_comm
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    CALL timestart("Initialization")
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    CALL fleur_init(mpi,input,field,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,sliceplot,&
                    banddos,obsolete,enpara,xcpot,results,kpts,hybrid,oneD,coreSpecInput,wann,l_opti)
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    CALL timestop("Initialization")
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    IF ( ( input%preconditioning_param /= 0 ) .AND. oneD%odi%d1 ) THEN
      CALL juDFT_error('Currently no preconditioner for 1D calculations', calledby = 'fleur')
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    END IF
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    IF (l_opti) CALL optional(mpi,atoms,sphhar,vacuum,dimension,&
                              stars,input,sym,cell,sliceplot,obsolete,xcpot,noco,oneD)
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    !+Wannier (start)
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    INQUIRE (file='wann_inp',exist=l_wann_inp)
    input%l_wann = input%l_wann.OR.l_wann_inp
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    IF (input%l_wann.AND.(mpi%irank==0).AND.(.NOT.wann%l_bs_comf)) THEN
       IF(mpi%isize.NE.1) CALL juDFT_error('No Wannier+MPI at the moment',calledby = 'fleur')
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       CALL wann_optional(input,kpts,atoms,sym,cell,oneD,noco,wann)
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    END IF
    IF (wann%l_gwf) input%itmax = 1
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    !-Wannier (end)
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    iter     = 0
    iterHF   = 0
    l_cont = (iter < input%itmax)
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    IF (mpi%irank.EQ.0) CALL openXMLElementNoAttributes('scfLoop')

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    ! Initialize and load inDen density (start)
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    CALL inDen%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,POTDEN_TYPE_DEN)
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    archiveType = CDN_ARCHIVE_TYPE_CDN1_const
    IF (noco%l_noco) archiveType = CDN_ARCHIVE_TYPE_NOCO_const
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    IF(mpi%irank.EQ.0) THEN
       CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
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                        0,results%ef,l_qfix,inDen)
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       CALL timestart("Qfix")
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       CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,inDen,noco%l_noco,.FALSE.,.false.,fix)
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       CALL timestop("Qfix")
       CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
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                         0,-1.0,results%ef,.FALSE.,inDen)
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    END IF
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    ! Initialize and load inDen density (end)
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    ! Initialize potentials (start)
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    CALL vTot%init(stars,atoms,sphhar,vacuum,DIMENSION%jspd,noco%l_noco,POTDEN_TYPE_POTTOT)
    CALL vCoul%init(stars,atoms,sphhar,vacuum,DIMENSION%jspd,noco%l_noco,POTDEN_TYPE_POTCOUL)
    CALL vx%init(stars,atoms,sphhar,vacuum,DIMENSION%jspd,.FALSE.,POTDEN_TYPE_POTCOUL)
    CALL vTemp%init(stars,atoms,sphhar,vacuum,DIMENSION%jspd,noco%l_noco,POTDEN_TYPE_POTTOT)
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    ! Initialize potentials (end)
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    ! Open/allocate eigenvector storage (start)
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    l_real=sym%invs.AND..NOT.noco%l_noco
    eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,DIMENSION%neigd,kpts%nkpt,DIMENSION%jspd,&
                    noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,mpi%n_size)

#ifdef CPP_CHASE
    CALL init_chase(mpi,dimension,atoms,kpts,noco,sym%invs.AND..NOT.noco%l_noco)
#endif
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    ! Open/allocate eigenvector storage (end)
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    scfloop:DO WHILE (l_cont)
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       iter = iter + 1
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       IF (mpi%irank.EQ.0) CALL openXMLElementFormPoly('iteration',(/'numberForCurrentRun','overallNumber      '/),&
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                                                       (/iter,inden%iter/), RESHAPE((/19,13,5,5/),(/2,2/)))
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!!$       !+t3e
!!$       IF (input%alpha.LT.10.0) THEN
!!$
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!!$          IF (iter.GT.1) THEN
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!!$             input%alpha = input%alpha - NINT(input%alpha)
!!$          END IF

       CALL resetIterationDependentTimers()
       CALL timestart("Iteration")
       IF (mpi%irank.EQ.0) THEN
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          WRITE (6,FMT=8100) iter
          WRITE (16,FMT=8100) iter
8100      FORMAT (/,10x,'   iter=  ',i5)
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       ENDIF !mpi%irank.eq.0
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       input%total = .TRUE.
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#ifdef CPP_CHASE
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       CALL chase_distance(results%last_distance)
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#endif
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#ifdef CPP_MPI
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       CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,inDen)
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#endif

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       dimension%neigd2 = dimension%neigd
       IF (noco%l_soc) dimension%neigd2 = dimension%neigd*2
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       !HF
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       IF (hybrid%l_hybrid) THEN
          SELECT TYPE(xcpot)
          TYPE IS(t_xcpot_inbuild)
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             CALL calc_hybrid(eig_id,hybrid,kpts,atoms,input,DIMENSION,mpi,noco,&
                              cell,oneD,enpara,results,sym,xcpot,vTot,iter,iterHF)
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          END SELECT
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          IF(hybrid%l_calhf) THEN
             CALL system("rm broyd*")
             iter = 0
          END IF
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       ENDIF
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       CALL reset_eig(eig_id,noco%l_soc) ! This has to be placed after the calc_hybrid call but before eigen

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       !#endif

!!$             DO pc = 1, wann%nparampts
!!$                !---> gwf
!!$                IF (wann%l_sgwf.OR.wann%l_ms) THEN
!!$                   noco%qss(:) = wann%param_vec(:,pc)
!!$                   noco%alph(:) = wann%param_alpha(:,pc)
!!$                ELSE IF (wann%l_socgwf) THEN
!!$                   IF(wann%l_dim(2)) noco%phi   = tpi_const * wann%param_vec(2,pc)
!!$                   IF(wann%l_dim(3)) noco%theta = tpi_const * wann%param_vec(3,pc)
!!$                END IF
       !---< gwf

       CALL timestart("generation of potential")
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       CALL vgen(hybrid,field,input,xcpot,DIMENSION,atoms,sphhar,stars,vacuum,sym,&
                 obsolete,cell,oneD,sliceplot,mpi,results,noco,inDen,vTot,vx,vCoul)
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       CALL timestop("generation of potential")

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#ifdef CPP_MPI
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       CALL MPI_BARRIER(mpi%mpi_comm,ierr)
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#endif

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       CALL forcetheo%start()
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       forcetheoloop:DO WHILE(forcetheo%next_job(iter==input%itmax,noco))
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          CALL timestart("generation of hamiltonian and diagonalization (total)")
          CALL timestart("eigen")
          vTemp = vTot
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          CALL timestart("Updating energy parameters")
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          CALL enpara%update(mpi,atoms,vacuum,input,vToT)
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          CALL timestop("Updating energy parameters")
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          CALL eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,sym,kpts,DIMENSION,vacuum,input,&
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                     cell,enpara,banddos,noco,oneD,hybrid,iter,eig_id,results,inDen,vTemp,vx)
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          vTot%mmpMat = vTemp%mmpMat
!!$          eig_idList(pc) = eig_id
          CALL timestop("eigen")
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          ! add all contributions to total energy
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#ifdef CPP_MPI
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          ! send all result of local total energies to the r
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          IF (hybrid%l_hybrid.AND.hybrid%l_calhf) THEN
             IF (mpi%irank==0) THEN
                CALL MPI_Reduce(MPI_IN_PLACE,results%te_hfex%core,1,MPI_REAL8,MPI_SUM,0,mpi%mpi_comm,ierr(1))
             ELSE
                CALL MPI_Reduce(results%te_hfex%core,MPI_IN_PLACE,1,MPI_REAL8,MPI_SUM,0, mpi%mpi_comm,ierr(1))
             END IF
             IF (mpi%irank==0) THEN
                CALL MPI_Reduce(MPI_IN_PLACE,results%te_hfex%valence,1,MPI_REAL8,MPI_SUM,0,mpi%mpi_comm,ierr(1))
             ELSE
                CALL MPI_Reduce(results%te_hfex%valence,MPI_IN_PLACE,1,MPI_REAL8,MPI_SUM,0, mpi%mpi_comm,ierr(1))
             END IF
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          END IF
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#endif

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          ! WRITE(6,fmt='(A)') 'Starting 2nd variation ...'
          IF (noco%l_soc.AND..NOT.noco%l_noco) &
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             CALL eigenso(eig_id,mpi,DIMENSION,stars,vacuum,atoms,sphhar,&
                          obsolete,sym,cell,noco,input,kpts, oneD,vTot,enpara,results)
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          CALL timestop("generation of hamiltonian and diagonalization (total)")
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#ifdef CPP_MPI
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          CALL MPI_BARRIER(mpi%mpi_comm,ierr)
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#endif

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          ! fermi level and occupancies
          IF (noco%l_soc.AND.(.NOT.noco%l_noco)) DIMENSION%neigd = 2*DIMENSION%neigd
          IF ((mpi%irank.EQ.0)) THEN
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             CALL timestart("determination of fermi energy")

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             IF (noco%l_soc.AND.(.NOT.noco%l_noco)) THEN
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                input%zelec = input%zelec*2
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                CALL fermie(eig_id,mpi,kpts,obsolete,input,noco,enpara%epara_min,cell,results)
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                results%seigscv = results%seigscv/2
                results%ts = results%ts/2
                input%zelec = input%zelec/2
             ELSE
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                CALL fermie(eig_id,mpi,kpts,obsolete,input,noco,enpara%epara_min,cell,results)
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             ENDIF
             CALL timestop("determination of fermi energy")
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!!$          !+Wannier
!!$          IF(wann%l_bs_comf)THEN
!!$             IF(pc.EQ.1) THEN
!!$                OPEN(777,file='out_eig.1')
!!$                OPEN(778,file='out_eig.2')
!!$                OPEN(779,file='out_eig.1_diag')
!!$                OPEN(780,file='out_eig.2_diag')
!!$             END IF
!!$
!!$             CALL bs_comfort(eig_id,DIMENSION,input,noco,kpts%nkpt,pc)
!!$
!!$             IF(pc.EQ.wann%nparampts)THEN
!!$                CLOSE(777)
!!$                CLOSE(778)
!!$                CLOSE(779)
!!$                CLOSE(780)
!!$             END IF
!!$          END IF
!!$          !-Wannier
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          ENDIF
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#ifdef CPP_MPI
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          CALL MPI_BCAST(results%ef,1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
          CALL MPI_BCAST(results%w_iks,SIZE(results%w_iks),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
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#endif

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          IF (forcetheo%eval(eig_id,DIMENSION,atoms,kpts,sym,cell,noco,input,mpi,oneD,enpara,vToT,results)) THEN
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             IF (noco%l_soc.AND.(.NOT.noco%l_noco)) DIMENSION%neigd=DIMENSION%neigd/2
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             CYCLE forcetheoloop
          ENDIF
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          CALL force_0(results)! ----> initialise force_old
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!!$          !+Wannier functions
!!$          IF ((input%l_wann).AND.(.NOT.wann%l_bs_comf)) THEN
!!$             CALL wannier(DIMENSION,mpi,input,kpts,sym,atoms,stars,vacuum,sphhar,oneD,&
!!$                  wann,noco,cell,enpara,banddos,sliceplot,vTot,results,&
!!$                  eig_idList,(sym%invs).AND.(.NOT.noco%l_soc).AND.(.NOT.noco%l_noco),kpts%nkpt)
!!$          END IF
!!$          IF (wann%l_gwf) CALL juDFT_error("provide wann_inp if l_gwf=T", calledby = "fleur")
!!$          !-Wannier

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          ! charge density generation
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          CALL timestart("generation of new charge density (total)")
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          CALL outDen%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,POTDEN_TYPE_DEN)
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          outDen%iter = inDen%iter
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          CALL cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,DIMENSION,kpts,atoms,sphhar,stars,sym,&
                      enpara,cell,noco,vTot,results,oneD,coreSpecInput,archiveType,outDen)
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          IF (.FALSE.) CALL rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,dimension,&
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                                  sphhar,sym,field,vTot,oneD,noco,results)
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          IF (noco%l_soc.AND.(.NOT.noco%l_noco)) DIMENSION%neigd=DIMENSION%neigd/2

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#ifdef CPP_MPI
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          CALL MPI_BCAST(enpara%evac,SIZE(enpara%evac),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
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          CALL MPI_BCAST(enpara%evac0,SIZE(enpara%evac0),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
          CALL MPI_BCAST(enpara%el0,SIZE(enpara%el0),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
          CALL MPI_BCAST(enpara%ello0,SIZE(enpara%ello0),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
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          IF (noco%l_noco) THEN
             DO n= 1,atoms%ntype
                IF (noco%l_relax(n)) THEN
                   CALL MPI_BCAST(noco%alph(n),1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
                   CALL MPI_BCAST(noco%beta(n),1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
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                ENDIF
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             ENDDO
             IF (noco%l_constr) THEN
                CALL MPI_BCAST(noco%b_con,SIZE(noco%b_con),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
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             ENDIF
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          ENDIF
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#endif
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          CALL timestop("generation of new charge density (total)")
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          IF (mpi%irank.EQ.0) THEN
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!!$             !----> output potential and potential difference
!!$             IF (obsolete%disp) THEN
!!$                reap = .FALSE.
!!$                input%total = .FALSE.
!!$                CALL timestart("generation of potential (total)")
!!$                CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,sym,&
!!$                     obsolete,cell,oneD,sliceplot,mpi, results,noco,outDen,inDenRot,vTot,vx,vCoul)
!!$                CALL timestop("generation of potential (total)")
!!$
!!$                CALL potdis(stars,vacuum,atoms,sphhar, input,cell,sym)
!!$             END IF
             
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             ! total energy
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             CALL timestart('determination of total energy')
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             CALL totale(atoms,sphhar,stars,vacuum,DIMENSION,sym,input,noco,cell,oneD,&
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                         xcpot,hybrid,vTot,vCoul,iter,inDen,results)
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             CALL timestop('determination of total energy')
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          END IF ! mpi%irank.EQ.0
          IF (hybrid%l_hybrid) CALL close_eig(eig_id)
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       END DO forcetheoloop

       CALL forcetheo%postprocess()
       
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       CALL enpara%mix(mpi,atoms,vacuum,input,vTot%mt(:,0,:,:),vtot%vacz)
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       field2 = field
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       ! mix input and output densities
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       CALL timestart("mixing")
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       CALL mix(field2,xcpot,dimension,obsolete,sliceplot,mpi,stars,atoms,sphhar,vacuum,input,&
                sym,cell,noco,oneD,hybrid,archiveType,inDen,outDen,results)
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       CALL timestop("mixing")
       
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       IF(mpi%irank == 0) THEN
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         WRITE (6,FMT=8130) iter
         WRITE (16,FMT=8130) iter
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8130     FORMAT (/,5x,'******* it=',i3,'  is completed********',/,/)
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         WRITE(*,*) "Iteration:",iter," Distance:",results%last_distance
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         CALL timestop("Iteration")
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       END IF ! mpi%irank.EQ.0
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#ifdef CPP_MPI
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       CALL MPI_BCAST(results%last_distance,1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
       CALL MPI_BARRIER(mpi%mpi_comm,ierr)
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#endif
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       CALL priv_geo_end(mpi)

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       l_cont = .TRUE.
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       IF (hybrid%l_hybrid) THEN
          IF(hybrid%l_calhf) THEN
             l_cont = l_cont.AND.(iterHF < input%itmax)
             l_cont = l_cont.AND.(input%mindistance<=results%last_distance)
             CALL check_time_for_next_iteration(iterHF,l_cont)
          ELSE
             l_cont = l_cont.AND.(iter < 50) ! Security stop for non-converging nested PBE calculations
          END IF
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          IF (hybrid%l_subvxc) THEN
             results%te_hfex%valence = 0
          END IF
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       ELSE
          l_cont = l_cont.AND.(iter < input%itmax)
          l_cont = l_cont.AND.((input%mindistance<=results%last_distance).OR.input%l_f)
          CALL check_time_for_next_iteration(iter,l_cont)
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       END IF
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       CALL writeTimesXML()

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       IF ((mpi%irank.EQ.0).AND.(isCurrentXMLElement("iteration"))) THEN
          CALL closeXMLElement('iteration')
       END IF

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    END DO scfloop ! DO WHILE (l_cont)
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    IF (mpi%irank.EQ.0) CALL closeXMLElement('scfLoop')
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    CALL close_eig(eig_id)

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    CALL juDFT_end("all done",mpi%irank)
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  CONTAINS
    SUBROUTINE priv_geo_end(mpi)
      TYPE(t_mpi),INTENT(IN)::mpi
      LOGICAL :: l_exist
      !Check if a new input was generated
      INQUIRE (file='inp_new',exist=l_exist)
      IF (l_exist) THEN
         CALL juDFT_end(" GEO new inp created ! ",mpi%irank)
      END IF
      !check for inp.xml
      INQUIRE (file='inp_new.xml',exist=l_exist)
      IF (.NOT.l_exist) RETURN
      IF (mpi%irank==0) THEN
         CALL system('mv inp.xml inp_old.xml')
         CALL system('mv inp_new.xml inp.xml')
         INQUIRE (file='qfix',exist=l_exist)
         IF (l_exist) THEN
            OPEN(2,file='qfix')
            WRITE(2,*)"F"
            CLOSE(2)
            PRINT *,"qfix set to F"
         ENDIF
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         CALL resetBroydenHistory()
480 481 482
      ENDIF
      CALL juDFT_end(" GEO new inp.xml created ! ",mpi%irank)
    END SUBROUTINE priv_geo_end
483
    
484 485
  END SUBROUTINE fleur_execute
END MODULE m_fleur