fleur.F90 18.6 KB
Newer Older
1

2 3 4 5 6
!--------------------------------------------------------------------------------
! 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.
!--------------------------------------------------------------------------------
7
MODULE m_fleur
8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43
  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
44
    USE m_cdn_io
45
    USE m_broyd_io
46
    USE m_qfix
47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67
    USE m_vgen
    USE m_rhodirgen
    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
    USE m_wann_optional
    USE m_wannier
    USE m_bs_comfort
    USE m_gen_map
    USE m_dwigner
    USE m_ylm
68
#ifdef CPP_MPI
69
    USE m_mpi_bc_all,  ONLY : mpi_bc_all
70
    USE m_mpi_bc_potden
71
#endif
72 73 74 75 76 77 78
    USE m_eig66_io,   ONLY : open_eig, close_eig
    IMPLICIT NONE

    INTEGER,INTENT(IN) :: mpi_comm

    !     Types, these variables contain a lot of data!
    TYPE(t_input)    :: input
79
    TYPE(t_field)    :: field
80 81 82 83 84 85 86 87 88 89 90
    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
91
    TYPE(t_enpara)   :: enpara
92 93 94 95 96 97
    TYPE(t_xcpot)    :: xcpot
    TYPE(t_results)  :: results
    TYPE(t_kpts)     :: kpts
    TYPE(t_hybrid)   :: hybrid
    TYPE(t_oneD)     :: oneD
    TYPE(t_mpi)      :: mpi
98
    TYPE(t_coreSpecInput) :: coreSpecInput
99
    TYPE(t_wann)     :: wann
100
    TYPE(t_potden)   :: vTot,vx,vCoul,vTemp
Gregor Michalicek's avatar
Gregor Michalicek committed
101
    TYPE(t_potden)   :: inDen, outDen, inDenRot
102
    CLASS(t_forcetheo),ALLOCATABLE:: forcetheo
103 104

    !     .. Local Scalars ..
105
    INTEGER:: eig_id, archiveType
106 107
    INTEGER:: n,it,ithf
    LOGICAL:: reap,l_opti,l_cont,l_qfix, l_wann_inp
108
    REAL   :: fermiEnergyTemp, fix
109
#ifdef CPP_MPI
110 111
    INCLUDE 'mpif.h'
    INTEGER:: ierr(2)
112
#endif
Gregor Michalicek's avatar
Gregor Michalicek committed
113

114
    mpi%mpi_comm = mpi_comm
115
 
116
    CALL timestart("Initialization")
117
    CALL fleur_init(mpi,input,field,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,&
118
         sliceplot,banddos,obsolete,enpara,xcpot,results,kpts,hybrid,&
119
         oneD,coreSpecInput,wann,l_opti)
120
    CALL timestop("Initialization")
Daniel Wortmann's avatar
Daniel Wortmann committed
121 122


123

124 125 126 127
    IF (l_opti) &
         CALL OPTIONAL(mpi,atoms,sphhar,vacuum,DIMENSION,&
         stars,input,sym,cell,sliceplot,obsolete,xcpot,noco,oneD)
 
128 129

    !+Wannier
130 131
    INQUIRE (file='wann_inp',exist=l_wann_inp)
    input%l_wann = input%l_wann.OR.l_wann_inp
132 133
    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')
134
       CALL wann_optional(input,kpts,atoms,sym,cell,oneD,noco,wann)
135 136 137
    END IF
    IF (wann%l_gwf) input%itmax = 1

138
    !-Wannier
139 140 141 142 143


    it     = 0
    ithf   = 0
    l_cont = ( it < input%itmax )
144
    
145 146 147
    results%last_distance = -1.0
    IF (mpi%irank.EQ.0) CALL openXMLElementNoAttributes('scfLoop')

148
    ! Initialize and load inDen density (start)
149 150
    CALL inDen%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,POTDEN_TYPE_DEN)
    CALL inDenRot%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,POTDEN_TYPE_DEN)
151 152 153 154

    archiveType = CDN_ARCHIVE_TYPE_CDN1_const
    IF (noco%l_noco) archiveType = CDN_ARCHIVE_TYPE_NOCO_const

155 156
    IF(mpi%irank.EQ.0) THEN
       CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
157
            0,fermiEnergyTemp,l_qfix,inDen)
158
       CALL timestart("Qfix")
159
       CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,inDen,noco%l_noco,.FALSE.,.false.,fix)
160 161
       CALL timestop("Qfix")
       CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
162
            0,-1.0,0.0,.FALSE.,inDen)
163
    END IF
164
    ! Initialize and load inDen density (end)
165

166
    ! Initialize potentials (start)
167 168 169 170
    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)
171
    ! Initialize potentials (end)
172

173
    scfloop:DO WHILE (l_cont)
174 175

       it = it + 1
176 177
       IF (mpi%irank.EQ.0) CALL openXMLElementFormPoly('iteration',(/'numberForCurrentRun','overallNumber      '/)&
            ,(/it,inden%iter/), RESHAPE((/19,13,5,5/),(/2,2/)))
Gregor Michalicek's avatar
Gregor Michalicek committed
178 179
       inDenRot = inDen

180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209
!!$       !+t3e
!!$       IF (input%alpha.LT.10.0) THEN
!!$
!!$          IF (it.GT.1) THEN
!!$             input%alpha = input%alpha - NINT(input%alpha)
!!$          END IF

       CALL resetIterationDependentTimers()
       CALL timestart("Iteration")
       IF (mpi%irank.EQ.0) THEN
          !-t3e
          WRITE (6,FMT=8100) it
          WRITE (16,FMT=8100) it
8100      FORMAT (/,10x,'   it=    ',i5)


          !      ----> potential generator
          !
          !---> pk non-collinear
          !--->        reload the density matrix from file rhomat_in
          !--->        calculate spin-up and -down density for USE in the
          !--->        potential generator and store the direction of
          !--->        magnetization on file dirofmag
          IF (noco%l_noco) THEN
             CALL timestart("gen. spin-up and -down density")
             CALL rhodirgen(DIMENSION,sym,stars,atoms,sphhar,&
                  vacuum,cell,input,noco,oneD,inDenRot)
             CALL timestop("gen. spin-up and -down density")
          ENDIF
          !---> pk non-collinear
210

211 212 213
          reap=.NOT.obsolete%disp
          input%total = .TRUE.
       ENDIF !mpi%irank.eq.0
214
#ifdef CPP_MPI
215
       CALL MPI_BCAST(input%total,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
216
#endif
217

218
#ifdef CPP_MPI
219 220
       CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,inDen)
       CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,inDenRot)
221 222
#endif

Daniel Wortmann's avatar
Daniel Wortmann committed
223

224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247
       IF ( noco%l_soc ) THEN
          dimension%neigd2 = dimension%neigd*2
       ELSE
          dimension%neigd2 = dimension%neigd
       END IF


       !HF
       IF (hybrid%l_hybrid) CALL  calc_hybrid(hybrid,kpts,atoms,input,DIMENSION,mpi,noco,&
            cell,vacuum,oneD,banddos,results,sym,xcpot,vTot,it)
       !#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")
248
       CALL vgen(hybrid,field,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,&
249 250 251 252 253 254 255 256 257 258 259 260 261 262
            sym,obsolete,cell, oneD,sliceplot,mpi ,results,noco,inDen,inDenRot,vTot,vx,vCoul)
       CALL timestop("generation of potential")

       IF (mpi%irank.EQ.0) THEN
          !---> pk non-collinear
          !--->          generate the four component matrix potential from spin up
          !--->          and down potentials and direction of the magnetic field
          IF (noco%l_noco) THEN
             CALL timestart("generation of potential-matrix")
             CALL vmatgen(stars, atoms,sphhar,vacuum,sym,input,oneD,inDenRot,vTot)
             CALL timestop("generation of potential-matrix")
          ENDIF
          !
       ENDIF ! mpi%irank.eq.0
263

Daniel Wortmann's avatar
Daniel Wortmann committed
264 265


266
#ifdef CPP_MPI
267
       CALL MPI_BARRIER(mpi%mpi_comm,ierr)
268 269
#endif

270 271
       CALL forcetheo%start()

272
       forcetheoloop:DO WHILE(forcetheo%next_job(it==input%itmax,noco))
273

274

275 276 277
          CALL timestart("generation of hamiltonian and diagonalization (total)")
          CALL timestart("eigen")
          vTemp = vTot
278
          CALL enpara%update(mpi,atoms,vacuum,input,vToT)
279
          CALL eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,&
280
               sym,kpts,DIMENSION,vacuum,input,cell,enpara,banddos,noco,oneD,hybrid,&
281 282 283 284 285 286 287
               it,eig_id,results,inDenRot,vTemp,vx)
          vTot%mmpMat = vTemp%mmpMat
!!$          eig_idList(pc) = eig_id
          CALL timestop("eigen")
          !
          !                   add all contributions to total energy
          !
288
#ifdef CPP_MPI
289 290 291 292 293 294 295 296 297 298 299 300 301
          ! send all result of local total energies to the r
          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))
             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%valence,MPI_IN_PLACE,&
                  1,MPI_REAL8,MPI_SUM,0, mpi%mpi_comm,ierr(1))
             CALL MPI_Reduce(results%te_hfex%core,MPI_IN_PLACE,&
                  1,MPI_REAL8,MPI_SUM,0, mpi%mpi_comm,ierr(1))
          ENDIF
          !                                  END IF
302 303
#endif

Daniel Wortmann's avatar
Daniel Wortmann committed
304

305

306 307 308
          ! WRITE(6,fmt='(A)') 'Starting 2nd variation ...'
          IF (noco%l_soc.AND..NOT.noco%l_noco) &
               CALL eigenso(eig_id,mpi,DIMENSION,stars,vacuum,atoms,sphhar,&
309
               obsolete,sym,cell,noco,input,kpts, oneD,vTot,enpara)
310
          CALL timestop("generation of hamiltonian and diagonalization (total)")
311 312

#ifdef CPP_MPI
313
          CALL MPI_BARRIER(mpi%mpi_comm,ierr)
314 315
#endif

316 317 318 319 320 321 322 323 324 325 326 327
          !
          !              ----> fermi level and occupancies

          IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) DIMENSION%neigd = 2*DIMENSION%neigd
          IF( .NOT. ALLOCATED(results%w_iks) )&
               ALLOCATE ( results%w_iks(DIMENSION%neigd,kpts%nkpt,DIMENSION%jspd) )
          IF ( (mpi%irank.EQ.0)) THEN
             CALL timestart("determination of fermi energy")

             IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) THEN
                input%zelec = input%zelec*2
                CALL fermie(eig_id,mpi,kpts,obsolete,&
328
                     input,noco,enpara%epara_min,cell,results)
329 330 331 332 333
                results%seigscv = results%seigscv/2
                results%ts = results%ts/2
                input%zelec = input%zelec/2
             ELSE
                CALL fermie(eig_id,mpi,kpts,obsolete,&
334
                     input,noco,enpara%epara_min,cell,results)
335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357
             ENDIF
             CALL timestop("determination of fermi energy")
!!$             
!!$          !+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
          ENDIF
358
#ifdef CPP_MPI
359 360
          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)
361 362 363
#endif


364
          IF (forcetheo%eval(eig_id,DIMENSION,atoms,kpts,sym,&
365 366 367 368
               cell,noco, input,mpi, oneD,enpara,vToT,results)) THEN
             IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) DIMENSION%neigd=DIMENSION%neigd/2
             CYCLE forcetheoloop
          ENDIF
369 370 371 372 373 374 375 376 377 378 379 380 381 382 383


          CALL force_0(results)!        ----> initialise force_old
          !        ----> charge density
          
!!$          !+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

          CALL timestart("generation of new charge density (total)")
384
          CALL outDen%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,POTDEN_TYPE_DEN)
385 386 387
          outDen%iter = inDen%iter
          CALL cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
               DIMENSION,kpts,atoms,sphhar,stars,sym,obsolete,&
388
               enpara,cell,noco,vTot,results,oneD,coreSpecInput,&
389 390 391 392
               archiveType,outDen)

          IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) DIMENSION%neigd=DIMENSION%neigd/2
          !+t3e
393
#ifdef CPP_MPI
394 395 396 397 398 399 400 401 402
          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)
          
          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)
403
                ENDIF
404 405 406
             ENDDO
             IF (noco%l_constr) THEN
                CALL MPI_BCAST(noco%b_con,SIZE(noco%b_con),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
407
             ENDIF
408
          ENDIF
409
#endif
410
          CALL timestop("generation of new charge density (total)")
411 412
          IF (mpi%irank.EQ.0) THEN
             !-t3e
413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429
             
!!$             !----> 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
             
             !----> total energy
             CALL timestart('determination of total energy')
             CALL totale(atoms,sphhar,stars,vacuum,DIMENSION,&
                  sym,input,noco,cell,oneD,xcpot,hybrid,vTot,vCoul,it,inDen,results)
430

431 432 433 434 435 436 437 438
             CALL timestop('determination of total energy')
          ENDIF ! mpi%irank.EQ.0
          IF ( hybrid%l_hybrid ) CALL close_eig(eig_id)

       END DO forcetheoloop

       CALL forcetheo%postprocess()
       
439
       CALL enpara%mix(mpi,atoms,vacuum,input,vTot%mt(:,0,:,:),vtot%vacz)
440 441 442 443 444 445 446 447 448 449 450 451 452 453 454
       IF (mpi%irank.EQ.0) THEN
          !          ----> mix input and output densities
          CALL timestart("mixing")
          CALL mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,hybrid,archiveType,inDen,outDen,results)
          CALL timestop("mixing")
          
          WRITE (6,FMT=8130) it
          WRITE (16,FMT=8130) it
8130      FORMAT (/,5x,'******* it=',i3,'  is completed********',/,/)
          WRITE(*,*) "Iteration:",it," Distance:",results%last_distance
          CALL timestop("Iteration")
          !+t3e
       ENDIF ! mpi%irank.EQ.0
       
          
455
#ifdef CPP_MPI
456 457
       CALL MPI_BCAST(results%last_distance,1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
       CALL MPI_BARRIER(mpi%mpi_comm,ierr)
458
#endif
459 460
       CALL priv_geo_end(mpi)

461 462 463 464 465 466 467 468
!!$       IF ( hybrid%l_calhf ) ithf = ithf + 1
!!$    IF ( hybrid%l_subvxc ) THEN
!!$       l_cont = ( ithf < input%itmax )
!!$       results%te_hfex%core    = 0
!!$       results%te_hfex%valence = 0
!!$    ELSE
       l_cont = ( it < input%itmax )
!!$    END IF
469 470 471 472 473 474 475 476 477
       CALL writeTimesXML()
       CALL check_time_for_next_iteration(it,l_cont)

       l_cont = l_cont.AND.((input%mindistance<=results%last_distance).OR.input%l_f)

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

478
    END DO scfloop ! DO WHILE (l_cont)
479 480 481

    IF (mpi%irank.EQ.0) CALL closeXMLElement('scfLoop')
    CALL juDFT_end("all done",mpi%irank)
482
    
483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504
  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
505
         CALL resetBroydenHistory()
506 507 508
      ENDIF
      CALL juDFT_end(" GEO new inp.xml created ! ",mpi%irank)
    END SUBROUTINE priv_geo_end
509
    
510 511
  END SUBROUTINE fleur_execute
END MODULE m_fleur