fleur.F90 27.6 KB
Newer Older
1 2 3 4 5
!--------------------------------------------------------------------------------
! 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.
!--------------------------------------------------------------------------------
6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
      MODULE m_fleur
      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
31 32 33
          !     one-dimensional        --- y.mokrousov   2002
          !     exchange parameters    --- m.lezaic      2004
          !
34 35 36 37
          !                       g.bihlmayer, s.bluegel 1999
          !     ***************************************************************
          !----------------------------------------
          ! this routine is the main PROGRAM
Daniel Wortmann's avatar
Daniel Wortmann committed
38

39 40 41 42
          USE m_types
          USE m_fleur_init
          USE m_pldngen
          USE m_optional
43
          USE m_vgen
44 45 46
          USE m_rhodirgen
          USE m_writexcstuff
          USE m_vmatgen
47
          USE m_icorrkeys
48 49 50 51 52 53 54 55
          USE m_eigen
          USE m_eigenso
          USE m_fermie
          USE m_force0
          USE m_cdngen
          USE m_totale
          USE m_potdis
          USE m_mix
56
          USE m_xmlOutput
57
          USE m_juDFT_time
Daniel Wortmann's avatar
Daniel Wortmann committed
58
          use m_calc_hybrid
Daniel Wortmann's avatar
Daniel Wortmann committed
59 60 61
          !          USE m_jcoff
          !          USE m_jcoff2
          !          USE m_ssomat
62 63 64 65
#ifdef CPP_WANN
          USE m_wann_optional
          USE m_wannier
#endif
Daniel Wortmann's avatar
Daniel Wortmann committed
66

67 68
          USE m_gen_map
          USE m_dwigner
Daniel Wortmann's avatar
Daniel Wortmann committed
69 70
          !          USE m_generate_pntgpt
          !          USE m_rotate_eig
71 72 73 74 75 76 77 78
          USE m_ylm
#ifdef CPP_MPI
          USE m_mpi_bc_all,  ONLY : mpi_bc_all
#endif
          USE m_eig66_io,   ONLY : open_eig, close_eig
          IMPLICIT NONE

          INTEGER,INTENT(IN) :: mpi_comm
Daniel Wortmann's avatar
Daniel Wortmann committed
79

80 81 82 83 84 85 86 87 88 89 90 91
          !     Types, these variables contain a lot of data!
          TYPE(t_input)    :: input
          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
92
          TYPE(t_obsolete) :: obsolete
93 94 95 96 97 98 99 100 101
          TYPE(t_enpara)   :: enpara
          TYPE(t_xcpot)    :: xcpot
          TYPE(t_results)  :: results
          TYPE(t_jij)      :: jij
          TYPE(t_kpts)     :: kpts
          TYPE(t_hybrid)   :: hybrid
          TYPE(t_oneD)     :: oneD
          TYPE(t_mpi)      :: mpi

Daniel Wortmann's avatar
Daniel Wortmann committed
102
          TYPE(t_potden)   :: v,vx
103 104 105

          !     .. Local Scalars ..
          INTEGER:: eig_id
Daniel Wortmann's avatar
Daniel Wortmann committed
106
          INTEGER:: it,ithf
107 108
          LOGICAL:: stop80,reap,l_endit,l_opti,l_cont
          !--- J<
109 110
          INTEGER             :: phn
          REAL, PARAMETER     :: tol = 1.e-8
111 112 113 114
          INTEGER             :: qcount ,imt,i_J,j_J
          !--- J>
          !     HF/hybrid-functionals/EXX
          LOGICAL               ::  l_restart
115 116 117 118
#ifdef CPP_MPI
          include 'mpif.h'
          integer:: ierr(2)
#endif
119
          mpi%mpi_comm=mpi_comm
Daniel Wortmann's avatar
Daniel Wortmann committed
120 121 122 123 124 125 126 127

          CALL timestart("Initialization")
          CALL fleur_init(mpi,input,dimension,atoms,sphhar,cell,stars,sym,noco,vacuum,&
               sliceplot,banddos,obsolete,enpara,xcpot,results,jij,kpts,hybrid,&
               oneD,l_opti)
          CALL timestop("Initialization")


128

Daniel Wortmann's avatar
Daniel Wortmann committed
129
          IF (l_opti) THEN
130 131
             IF (sliceplot%iplot .AND. (mpi%irank==0) ) THEN
                IF (noco%l_noco) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
132 133
                   CALL pldngen(sym,stars,atoms,sphhar,vacuum,&
                        cell,input,noco,oneD,sliceplot)
134 135
                ENDIF
             ENDIF
Daniel Wortmann's avatar
Daniel Wortmann committed
136 137
             CALL OPTIONAL(mpi,atoms,sphhar,vacuum,dimension,&
                  stars,input,sym,cell,sliceplot,obsolete,xcpot,noco,oneD)
138 139
          ENDIF
          !
140 141 142 143 144
          IF (sliceplot%iplot)      CALL juDFT_end("density plot o.k.",mpi%irank)
          IF (input%strho)          CALL juDFT_end("starting density generated",mpi%irank)
          IF (input%swsp)           CALL juDFT_end("spin polarised density generated",mpi%irank)
          IF (input%lflip)          CALL juDFT_end("magnetic moments flipped",mpi%irank)
          IF (input%l_bmt)          CALL juDFT_end('"cdnbmt" written',mpi%irank)
145 146 147 148 149 150


#ifdef CPP_WANN
          input%l_wann = .FALSE.
          INQUIRE (file='wann_inp',exist=input%l_wann)
          IF (input%l_wann .AND. (mpi%irank == 0))THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
151
             CALL wann_optional(input,atoms, sym,cell,oneD,noco)
152 153
          ENDIF
#endif
154

155
          l_restart = .TRUE.
156

157 158 159
          it     = 0
          ithf   = 0
          l_cont = ( it < input%itmax )
160
          results%last_distance = -1.0
161
          IF (mpi%irank.EQ.0) CALL openXMLElementNoAttributes('scfLoop')
162 163 164 165 166 167 168 169 170 171
          DO 80 WHILE ( l_cont )
             it = it + 1
             !+t3e
             IF (input%alpha.LT.10.0) THEN
                !
                IF (it.GT.1) THEN
                   obsolete%pot8 = .FALSE.
                   input%alpha = input%alpha - NINT(input%alpha)
                END IF
                !
172
                CALL resetIterationDependentTimers()
173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190
                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)
                   !
                   IF (.NOT.obsolete%pot8) THEN
                      !
                      !      ----> 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")
Daniel Wortmann's avatar
Daniel Wortmann committed
191
                         CALL rhodirgen(dimension,sym,stars,atoms,sphhar,vacuum,22,cell,input,oneD)
192 193 194 195 196 197 198 199
                         CALL timestop("gen. spin-up and -down density")
                      ENDIF
                      !---> pk non-collinear

                      reap=.NOT.obsolete%disp
                      input%total = .TRUE.
                   ENDIF!(obsolete%pot8)
                ENDIF !mpi%irank.eq.0
200 201 202
#ifdef CPP_MPI
                CALL MPI_BCAST(input%total,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
#endif
203 204 205 206 207 208

                !--- J<
                IF(jij%l_jenerg) GOTO 234

                jij%alph1(:)=noco%alph(:)
                stop80= .FALSE.
209
                IF ( (noco%l_soc .AND. noco%l_ss) ) THEN
210
                   IF ( (jij%l_J).OR.(jij%nqpt/=1).OR.(jij%nmagn/=1).OR.(jij%phnd/=1) ) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
211
                      CALL juDFT_error("fleur: J-loop with ss+soc" ,calledby ="fleur")
212 213 214 215 216 217 218 219 220 221 222 223
                   ENDIF
                ENDIF
                DO qcount=1,jij%nqpt
                   IF (jij%l_J) THEN
                      noco%qss(:)=jij%qj(:,qcount)
                      jij%qn = ( noco%qss(1)**2 + noco%qss(2)**2 + noco%qss(3)**2 )
                   ENDIF
                   IF ( jij%l_J.AND.(mpi%irank.EQ.0) ) THEN
                      WRITE(6,*) 'qss=(',noco%qss(1),',',noco%qss(2),',',noco%qss(3),')'
                      CALL timestart("Q-point for J_ij(total)")

                   ENDIF
Daniel Wortmann's avatar
Daniel Wortmann committed
224

225 226 227 228 229 230 231

                   IF ( noco%l_soc ) THEN
                      dimension%neigd2 = dimension%neigd*2
                   ELSE
                      dimension%neigd2 = dimension%neigd
                   END IF

Daniel Wortmann's avatar
Daniel Wortmann committed
232

233
                   !HF
Daniel Wortmann's avatar
Daniel Wortmann committed
234 235
                   IF (hybrid%l_hybrid) CALL  calc_hybrid(hybrid,kpts,atoms,input,DIMENSION,mpi,noco,&
                        cell,vacuum,oneD,banddos,results,sym,xcpot,v,it  )
Daniel Wortmann's avatar
Daniel Wortmann committed
236
                   !#endif
237 238
                   IF (.NOT.obsolete%pot8) THEN
                      CALL timestart("generation of potential")
239
                      CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,&
Daniel Wortmann's avatar
Daniel Wortmann committed
240 241
                           sym,obsolete,cell, oneD,sliceplot,mpi ,results,noco,v,vx)
                      CALL timestop("generation of potential")
242 243 244 245 246 247 248

                      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")
Daniel Wortmann's avatar
Daniel Wortmann committed
249
                            CALL vmatgen(stars, atoms,sphhar,vacuum,sym,input,oneD,8,22,26)
250 251 252 253 254
                            CALL timestop("generation of potential-matrix")
                         ENDIF
                         !---> end pk non-collinear
                         !---> do some output for the tddft calculations:
                         IF (input%gw /= 0) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
255
                            CALL write_xcstuff(sphhar,atoms,dimension,sym, stars,vacuum,input)
256 257 258 259 260 261 262
                         ENDIF
                         !
                      ENDIF ! mpi%irank.eq.0

                      !
                      !+t3e
                   ENDIF ! .not.obsolete%pot8
Daniel Wortmann's avatar
Daniel Wortmann committed
263

Daniel Wortmann's avatar
Daniel Wortmann committed
264 265


266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283
#ifdef CPP_MPI
                   CALL MPI_BARRIER(mpi%mpi_comm,ierr)
#endif

                   !
                   !          ----> eigenvalues and eigenfunctions
                   !
                   !--- J<
                   IF(jij%l_disp)THEN
                      jij%mtypes=1
                      jij%nmagn=1
                      jij%phnd=1
                   ENDIF
                   i_J=1
                   DO imt=1,jij%mtypes
                      DO j_J=i_J,jij%nmagn
                         DO phn=1,jij%phnd

Daniel Wortmann's avatar
Daniel Wortmann committed
284

285 286 287
                            input%eigvar(1)= .TRUE.
                            input%eigvar(2)= .TRUE.
                            input%eigvar(3)= .TRUE.
Daniel Wortmann's avatar
Daniel Wortmann committed
288

289 290 291 292 293 294 295 296 297 298 299 300 301 302 303
                            input%eigvar(2)= input%eigvar(2) .AND. ( noco%l_soc .AND. (.NOT.noco%l_noco) )
                            ! eigvar(1/2)= 1st/2nd var. ; eigvar(3)= calc density,etc

                            IF ( noco%l_soc .AND. (.NOT.noco%l_noco) ) THEN
                               input%evonly(1)= .FALSE.
                               input%evonly(2)= input%eonly
                            ELSE
                               input%evonly(1)= input%eonly
                               input%evonly(2)= .FALSE.
                            ENDIF

                            IF ( input%eigvar(1).OR.input%eigvar(2) ) THEN
                               IF (jij%l_J) THEN
                                  input%tkb=0.
#ifdef CPP_NEVER
Daniel Wortmann's avatar
Daniel Wortmann committed
304
                                  CALL jcoff(i_J,j_J,phn,mpi,atoms,atoms, noco,jij)
305 306 307 308 309 310 311 312
#endif
                               ENDIF
                               IF (input%eigvar(1)) THEN
                                  CALL timestart("generation of hamiltonian and diagonalization (total)")

                                  ! WRITE(6,fmt='(A)') 'Starting 1st variation ...'
                                  CALL timestart("eigen")
                                  CALL eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,&
313
                                       sym,kpts,dimension,vacuum,input,cell,enpara,banddos,noco,jij,oneD,hybrid,&
Daniel Wortmann's avatar
Daniel Wortmann committed
314
                                       it,eig_id, results,v,vx)
315 316 317 318 319
                                  CALL timestop("eigen")
                                  !
                                  !                   add all contributions to total energy
                                  !
#ifdef CPP_MPI
Daniel Wortmann's avatar
Daniel Wortmann committed
320 321 322 323 324 325 326 327 328 329 330 331 332
                                  ! 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
333
#endif
Daniel Wortmann's avatar
Daniel Wortmann committed
334
                            
Daniel Wortmann's avatar
Daniel Wortmann committed
335

336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352

                            ENDIF
                            IF (input%eigvar(2)) THEN
                               ! RS: open unit for SOC vectors for GW
                               IF(noco%l_soc.AND.input%gw.EQ.2) THEN
                                  WRITE(6,'(A)') 'RS: open SOCVEC unit 4649'
                                  OPEN(4649,file='SOCVEC',form='unformatted')
                               ENDIF
                               ! WRITE(6,fmt='(A)') 'Starting 2nd variation ...'
                               CALL eigenso(eig_id,mpi,dimension,stars,vacuum,atoms,sphhar,&
                                    obsolete,sym,cell,noco,input,kpts, oneD)
                               IF(noco%l_soc.AND.input%gw.EQ.2) THEN
                                  CLOSE(4649)
                                  INQUIRE(1014,opened=l_endit)
                                  IF(l_endit) CLOSE(1014)
                                  INQUIRE(667,opened=l_endit)
                                  IF(l_endit) CLOSE(667)
353
                                  CALL juDFT_end("GW+SOC finished",mpi%irank)
354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378
                               ENDIF
                            ENDIF
                            CALL timestop("generation of hamiltonian and diagonalization (total)")

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

                         ENDIF ! ( input%eigvar(1) .OR. input%eigvar(2) )

                         IF ( input%eigvar(3) .AND. noco%l_soc .AND. noco%l_ss ) THEN
#ifdef CPP_NEVER
                            CALL ssomat(eig_id, mpi,dimension,stars,vacuum,atoms,sphhar,&
                                 sym,cell,noco,input,obsolete,kpts,oneD,MPI_DOUBLE_PRECISION )
#endif
                            stop80= .TRUE.
                         ENDIF
                         !-t3e
                         !
                         !              ----> fermi level and occupancies
                         !

                         IF ( input%eigvar(3) .AND. ( .NOT.(noco%l_soc .AND. noco%l_ss) ) ) THEN
                            IF (jij%l_J) THEN
                               CALL timestart("determination of fermi energy")
Daniel Wortmann's avatar
Daniel Wortmann committed
379
                               ALLOCATE ( results%w_iks(dimension%neigd,kpts%nkpt,dimension%jspd) )
380
                               CALL fermie(eig_id, mpi,kpts,obsolete,input,&
Daniel Wortmann's avatar
Daniel Wortmann committed
381
                                    noco,enpara%epara_min,jij,cell,results)
382 383 384 385 386
                               DEALLOCATE ( results%w_iks )
                               CALL timestop("determination of fermi energy")
                            ENDIF
                            IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) dimension%neigd = 2*dimension%neigd
                            IF( .NOT. ALLOCATED(results%w_iks) )&
Daniel Wortmann's avatar
Daniel Wortmann committed
387
                                 ALLOCATE ( results%w_iks(dimension%neigd,kpts%nkpt,dimension%jspd) )
388 389 390 391
                            IF ( (mpi%irank.EQ.0).AND.(.NOT.jij%l_J) ) THEN
                               CALL timestart("determination of fermi energy")

                               IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) THEN
392
                                  input%zelec = input%zelec*2
393
                                  CALL fermie(eig_id,mpi,kpts,obsolete,&
394
                                       input,noco,enpara%epara_min,jij,cell,results)
395 396
                                  results%seigscv = results%seigscv/2
                                  results%ts = results%ts/2
397
                                  input%zelec = input%zelec/2
398 399
                               ELSE
                                  CALL fermie(eig_id,mpi,kpts,obsolete,&
400
                                       input,noco,enpara%epara_min,jij,cell,results)
401 402 403 404 405 406 407 408 409 410 411 412 413 414
                               ENDIF
                               CALL timestop("determination of fermi energy")

                            ENDIF

                            IF (input%eonly) THEN
                               CALL close_eig(eig_id)

                               IF (.NOT. jij%l_J) THEN
                                  DEALLOCATE( results%w_iks )
#ifdef CPP_MPI
                                  CALL MPI_BARRIER(mpi%mpi_comm,ierr)
#endif
                                  IF (mpi%irank==0) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
415
                                     WRITE (*,fmt='(A)') 'eigenvalues written, program stops'
416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438
                                  ENDIF
                                  stop80= .TRUE.
                               ENDIF
                            ENDIF ! input%eonly

                         ENDIF ! ( input%eigvar(3) .and. .not.(noco%l_soc .and. noco%l_ss) )
                         !--- J<
                         IF(jij%l_J) THEN
                            IF (.NOT. input%eonly) THEN
                               DEALLOCATE ( results%w_iks )
                            ENDIF
                            IF (((i_J.EQ.j_J)).OR.(sym%invs.AND.(jij%qn.GT.tol))) GOTO 33
                         ENDIF
                      ENDDO !phn
33                    CONTINUE
                   ENDDO !j_J
                   i_J=i_J+jij%nmagtype(imt)
                ENDDO !imt
                IF ((mpi%irank.EQ.0).AND.(jij%l_J)) THEN
                   CALL timestop("Q-point for J_ij(total)")
                ENDIF
             ENDDO !qcount
             IF (stop80) THEN
439 440 441
                IF ((mpi%irank.EQ.0).AND.(isCurrentXMLElement("iteration"))) THEN
                   CALL closeXMLElement('iteration')
                END IF
442 443 444 445 446 447 448 449 450 451 452
                EXIT ! it
             ENDIF

234          CONTINUE

             IF (mpi%irank.EQ.0) THEN
                IF(jij%l_J) THEN
                   IF(.NOT.jij%l_disp)THEN
                      REWIND(113)
                      REWIND(114)
#ifdef CPP_NEVER
Daniel Wortmann's avatar
Daniel Wortmann committed
453
                      CALL jcoff2(atoms,sym,cell,jij,input)
454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479
#endif
                   ENDIF
                   CLOSE(113)
                   CLOSE(114)
                ENDIF
             ENDIF

             IF (.NOT.jij%l_J) THEN
                !--- J>
#ifdef CPP_MPI
                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)
#endif
                !-t3e
                !
                !        ----> initialise force_old
                !
                CALL force_0(results)
                !
                !        ----> charge density
                !
                !+Wannier functions
#ifdef CPP_WANN
                input%l_wann = .FALSE.
                INQUIRE (file='wann_inp',exist=input%l_wann)
                IF (input%l_wann) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
480 481
                   CALL wannier(mpi,atoms,noco, dimension,sym,obsolete,cell,kpts,&
                        stars,oneD,vacuum,sphhar,input, sliceplotresults)
482 483 484 485 486 487 488 489 490 491 492 493 494 495
                ENDIF
#endif
                !-Wannier
                CALL timestart("generation of new charge density (total)")

                CALL cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
                     dimension,kpts,atoms,sphhar,stars,sym,obsolete,&
                     enpara,cell,noco,jij,results,oneD)

                IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) dimension%neigd=dimension%neigd/2
                !+t3e
#ifdef CPP_MPI
                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)
Daniel Wortmann's avatar
Daniel Wortmann committed
496
                CALL MPI_BCAST(enpara%ello0,SIZE(enpara%ello0),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
Daniel Wortmann's avatar
Daniel Wortmann committed
497

Daniel Wortmann's avatar
Daniel Wortmann committed
498
                IF (noco%l_noco) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
499 500 501 502 503 504 505 506
                   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)
                      ENDIF
                   ENDDO
                   IF (noco%l_constr) THEN
                      CALL MPI_BCAST(noco%b_con,SIZE(noco%b_con),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
507 508 509
                   ENDIF
                ENDIF
#endif
Daniel Wortmann's avatar
Daniel Wortmann committed
510 511 512
                CALL timestop("generation of new charge density (total)")
                IF (mpi%irank.EQ.0) THEN
                   !-t3e
513

Daniel Wortmann's avatar
Daniel Wortmann committed
514 515 516 517 518 519 520 521
                   IF (banddos%ndir.GT.0) THEN
                      CALL juDFT_end("NDIR",mpi%irank)
                   END IF
                   !          ----> output potential and potential difference
                   IF (obsolete%disp) THEN
                      reap = .FALSE.
                      input%total = .FALSE.
                      CALL timestart("generation of potential (total)")
522
                      CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,sym,&
Daniel Wortmann's avatar
Daniel Wortmann committed
523 524 525 526 527 528 529 530
                           obsolete,cell,oneD,sliceplot,mpi, results,noco,v,vx)
                      CALL timestop("generation of potential (total)")

                      CALL potdis(stars,vacuum,atoms,sphhar, input,cell,sym)
                   END IF
                   !
                   !i         ----> total energy
                   !
531 532


Daniel Wortmann's avatar
Daniel Wortmann committed
533 534 535
                   CALL timestart('determination of total energy')
                   CALL totale(atoms,sphhar,stars,vacuum,dimension,&
                        sym,input,noco,cell,oneD,xcpot,hybrid,it,results)
536

Daniel Wortmann's avatar
Daniel Wortmann committed
537
                   CALL timestop('determination of total energy')
538 539


Daniel Wortmann's avatar
Daniel Wortmann committed
540 541 542 543 544 545 546 547
                   ! in case of parallel processing, the total energy calculation is done
                   ! only for irank.eq.0, since no parallelization is required here. once
                   ! a force calculation is applied, however, the irank.eq.0 process is
                   ! led into a MPI_FINALIZE after convergence, while the other processes
                   ! are not, resulting in fleur not terminating despite having finished
                   ! the calculation. the next 7 lines correct that issue.
                   ! (other files subject to this correction: geo.F, force_w.F)
                   ! Schlipf/Klueppelberg Jun 2012
548
#ifdef CPP_MPI
Daniel Wortmann's avatar
Daniel Wortmann committed
549 550 551 552 553 554 555
                ELSEIF (input%l_f) THEN ! forces, but mpi%irank.ne.0
                   !This does not work, you can not call MPI_BCAST within a
                   !else part of irank==0 as PE=0 will not call this!
                   !CALL MPI_BCAST(lconv,1,MPI_LOGICAL,0,mpi_comm,ierr)
                   !IF (lconv) THEN
                   !  CALL MPI_FINALIZE(ierr)
                   !END IF
556 557
#endif

Daniel Wortmann's avatar
Daniel Wortmann committed
558 559 560
                ENDIF ! mpi%irank.EQ.0
                !Close file if not a hybrid calculation
                IF ( hybrid%l_hybrid ) CALL close_eig(eig_id)
561

Daniel Wortmann's avatar
Daniel Wortmann committed
562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583
             ENDIF !(if not jij%l_J)
          ELSE
             input%alpha = input%alpha - 10.
          END IF !(if input%alpha <10.)
          IF (.NOT.jij%l_J) THEN

             IF (mpi%irank.EQ.0) THEN
                !-t3e
                !
                !          ----> mix input and output densities
                !
                CALL timestart("mixing")
                CALL mix(stars,atoms,sphhar,vacuum,input,sym,cell,it,noco,oneD,hybrid,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
584

Daniel Wortmann's avatar
Daniel Wortmann committed
585 586 587 588
             !--- J<
          ELSE
          ENDIF !(if not jij%l_J)
          !--- J>
589 590

#ifdef CPP_MPI
Daniel Wortmann's avatar
Daniel Wortmann committed
591 592
          CALL MPI_BCAST(results%last_distance,1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
          CALL MPI_BARRIER(mpi%mpi_comm,ierr)
593
#endif
Daniel Wortmann's avatar
Daniel Wortmann committed
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
          !-t3e
          ! Delete the broyden files after the fifth iteration
          ! in the case of a HF or hybrid functional calculation
          IF (it.EQ. 5 .AND. hybrid%l_subvxc .AND. input%imix .LE. 10) THEN
             CALL system('rm -f broyd*')
          END IF
          !+fo
          call priv_geo_end(mpi)

          !-fo
          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
          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
80        CONTINUE
          IF (mpi%irank.EQ.0) CALL closeXMLElement('scfLoop')
          CALL juDFT_end("all done",mpi%irank)

        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)
628
            IF (l_exist) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653
               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
               INQUIRE(file='broyd',exist=l_exist)
               IF (l_exist) THEN
                  CALL system('rm broyd')
                  print *,"broyd file deleted"
               ENDIF
               INQUIRE(file='broyd.7',exist=l_exist)
               IF (l_exist) THEN
                  CALL system('rm broyd.7')
                  print *,"broyd.7 file deleted"
               ENDIF
654
            ENDIF
Daniel Wortmann's avatar
Daniel Wortmann committed
655 656 657 658
            CALL juDFT_end(" GEO new inp.xml created ! ",mpi%irank)
          end subroutine priv_geo_end

        END SUBROUTINE fleur_execute
659
      END MODULE