fleur_init.F90 34.2 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
      MODULE m_fleur_init
      IMPLICIT NONE
      CONTAINS
9
        SUBROUTINE fleur_init(mpi,&
10 11
             input,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,&
             sliceplot,banddos,obsolete,enpara,xcpot,results,jij,kpts,hybrid,&
12
             oneD,wann,l_opti)
13
          USE m_judft
14
          USE m_juDFT_init
15
          USE m_types
16
          USE m_rinpXML
17
          USE m_postprocessInput
18 19 20 21 22 23
          USE m_dimens
          USE m_inped
          USE m_setup
          USE m_gen_map
          USE m_dwigner
          USE m_gen_bz
24
          USE m_icorrkeys
25
          USE m_ylm
26
          USE m_InitParallelProcesses
27
          USE m_xmlOutput
28
          USE m_constants
29
          USE m_winpXML
Daniel Wortmann's avatar
Daniel Wortmann committed
30
          USE m_setupMPI
31
          USE m_cdn_io
32
          USE m_fleur_info
33
          USE m_checks
34
          USE m_writeOutHeader
35 36
#ifdef CPP_MPI
          USE m_mpi_bc_all,  ONLY : mpi_bc_all
Daniel Wortmann's avatar
Daniel Wortmann committed
37 38 39
#endif
#ifdef CPP_HDF
          USE m_hdf_tools
40 41 42 43 44
#endif
          IMPLICIT NONE
          !     Types, these variables contain a lot of data!
          TYPE(t_mpi)    ,INTENT(INOUT):: mpi
          TYPE(t_input)    ,INTENT(OUT):: input
Daniel Wortmann's avatar
Daniel Wortmann committed
45
          TYPE(t_dimension),INTENT(OUT):: DIMENSION
46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62
          TYPE(t_atoms)    ,INTENT(OUT):: atoms
          TYPE(t_sphhar)   ,INTENT(OUT):: sphhar
          TYPE(t_cell)     ,INTENT(OUT):: cell
          TYPE(t_stars)    ,INTENT(OUT):: stars
          TYPE(t_sym)      ,INTENT(OUT):: sym
          TYPE(t_noco)     ,INTENT(OUT):: noco
          TYPE(t_vacuum)   ,INTENT(OUT):: vacuum
          TYPE(t_sliceplot),INTENT(OUT):: sliceplot
          TYPE(t_banddos)  ,INTENT(OUT):: banddos
          TYPE(t_obsolete) ,INTENT(OUT):: obsolete 
          TYPE(t_enpara)   ,INTENT(OUT):: enpara
          TYPE(t_xcpot)    ,INTENT(OUT):: xcpot
          TYPE(t_results)  ,INTENT(OUT):: results
          TYPE(t_jij)      ,INTENT(OUT):: jij
          TYPE(t_kpts)     ,INTENT(OUT):: kpts
          TYPE(t_hybrid)   ,INTENT(OUT):: hybrid
          TYPE(t_oneD)     ,INTENT(OUT):: oneD
63
          TYPE(t_wann)     ,INTENT(OUT):: wann
64
          LOGICAL,          INTENT(OUT):: l_opti
65

66

67 68 69 70 71 72
          INTEGER, ALLOCATABLE          :: xmlElectronStates(:,:)
          INTEGER, ALLOCATABLE          :: atomTypeSpecies(:)
          INTEGER, ALLOCATABLE          :: speciesRepAtomType(:)
          REAL, ALLOCATABLE             :: xmlCoreOccs(:,:,:)
          LOGICAL, ALLOCATABLE          :: xmlPrintCoreStates(:,:)
          CHARACTER(len=3), ALLOCATABLE :: noel(:)
73
          !     .. Local Scalars ..
74
          INTEGER    :: i,n,l,m1,m2,isym,iisym,numSpecies,pc,iAtom,iType
75
          COMPLEX    :: cdum
76
          CHARACTER(len=4)              :: namex
77
          CHARACTER(len=12)             :: relcor, tempNumberString
78
          CHARACTER(LEN=20)             :: filename
79
          REAL                          :: a1(3),a2(3),a3(3)
80 81
          REAL                          :: scale, dtild, phi_add
          LOGICAL                       :: l_found, l_kpts, l_gga, l_exist
82

83 84 85 86 87
#ifdef CPP_MPI
          INCLUDE 'mpif.h'
          INTEGER ierr(3)
          CALL MPI_COMM_RANK (mpi%mpi_comm,mpi%irank,ierr)
          CALL MPI_COMM_SIZE (mpi%mpi_comm,mpi%isize,ierr)
88

89 90 91 92
          sliceplot%iplot=.FALSE.
#else
          mpi%irank=0 ; mpi%isize=1; mpi%mpi_comm=1
#endif
93 94 95 96 97 98 99 100 101 102 103 104 105 106
          !determine if we use an xml-input file
          INQUIRE (file='inp.xml',exist=input%l_inpXML)
          INQUIRE(file='inp',exist=l_found)
          IF (input%l_inpXML) THEN
             !xml found, we will use it, check if we also have a inp-file
             IF (l_found.AND..NOT.(juDFT_was_argument("-xmlInput").OR.juDFT_was_argument("-xml"))) &
                  CALL judft_warn("Both inp & inp.xml given.",calledby="fleur_init",hint="Please delete one of the input files or specify -xml to use inp.xml")
          ELSE
             IF(juDFT_was_argument("-xmlInput").OR.juDFT_was_argument("-xml")) &
                  CALL judft_error("inp.xml not found",calledby="fleur_init",hint="You gave the -xml option but provided no inp.xml file")
             IF (.NOT.l_found) CALL judft_error("No input file found",calledby='fleur_init',hint="To use FLEUR, you have to provide either an 'inp' or an 'inp.xml' file in the working directory")
          END IF


107

108
          CALL check_command_line()
Daniel Wortmann's avatar
Daniel Wortmann committed
109
#ifdef CPP_HDF
110
          CALL hdf_init()
Daniel Wortmann's avatar
Daniel Wortmann committed
111
#endif
112 113 114 115 116 117 118 119 120 121 122 123
          results%seigscv         = 0.0
          results%te_vcoul        = 0.0
          results%te_veff         = 0.0
          results%te_exc          = 0.0
          results%te_hfex%valence = 0.0
          results%te_hfex%core    = 0.0
          results%e_ldau          = 0.0
          results%ts              = 0.0
          input%gw                = -1
          input%gw_neigd          =  0
          !-t3e
          IF (mpi%irank.EQ.0) THEN
124
             CALL startXMLOutput()
125
#ifndef __TOS_BGQ__
126
             !Do not open out-file on BlueGene
Daniel Wortmann's avatar
Daniel Wortmann committed
127
             IF (judft_was_argument("-info")) THEN
128
                  CLOSE(6)
Daniel Wortmann's avatar
Daniel Wortmann committed
129 130 131 132
                  OPEN (6,status='SCRATCH')
             ELSE
                  OPEN (6,file='out',form='formatted',status='unknown')
             ENDIF
133
             CALL writeOutHeader()
134
#endif
Daniel Wortmann's avatar
Daniel Wortmann committed
135 136 137 138 139
             IF (judft_was_argument("-info")) THEN
                OPEN (16,status='SCRATCH')
             ELSE
                OPEN (16,file='inf',form='formatted',status='unknown')
             ENDIF
140 141
          ENDIF

142
          input%minDistance = 0.0
143
          kpts%ntet = 1
144
          kpts%numSpecialPoints = 1
145
          IF (input%l_inpXML) THEN
146
             ALLOCATE(noel(1))
147
             IF (mpi%irank.EQ.0) THEN
148
                WRITE (6,*) 'XML code path used: Calculation parameters are stored in out.xml'
149
                ALLOCATE(kpts%specialPoints(3,kpts%numSpecialPoints))
150
                ALLOCATE(atomTypeSpecies(1),speciesRepAtomType(1))
151 152 153 154 155 156 157 158
                ALLOCATE(xmlElectronStates(1,1),xmlPrintCoreStates(1,1))
                ALLOCATE(xmlCoreOccs(1,1,1))
                namex = '    '
                relcor = '            '
                a1 = 0.0
                a2 = 0.0
                a3 = 0.0
                scale = 1.0
159
                CALL r_inpXML(&
160
                     atoms,obsolete,vacuum,input,stars,sliceplot,banddos,DIMENSION,&
161
                     cell,sym,xcpot,noco,Jij,oneD,hybrid,kpts,enpara,wann,&
162
                     noel,namex,relcor,a1,a2,a3,scale,dtild,xmlElectronStates,&
163 164
                     xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType,&
                     l_kpts,l_gga)
165

Daniel Wortmann's avatar
Daniel Wortmann committed
166
                ALLOCATE (results%force(3,atoms%ntype,DIMENSION%jspd))
167 168
                ALLOCATE (results%force_old(3,atoms%ntype))
                results%force(:,:,:) = 0.0
169 170 171 172 173 174
             END IF

             CALL postprocessInput(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
                                   oneD,hybrid,jij,cell,banddos,sliceplot,xcpot,&
                                   noco,dimension,enpara,sphhar,l_opti,noel,l_kpts,&
                                   l_gga)
175

176
             IF (mpi%irank.EQ.0) THEN
177
                filename = ''
178 179
                numSpecies = SIZE(speciesRepAtomType)
                CALL w_inpXML(&
180
                              atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
181
                              cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,kpts%nmop,kpts%l_gamma,&
182 183 184 185
                              noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment,&
                              xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
                              atomTypeSpecies,speciesRepAtomType,.TRUE.,filename,&
                             .TRUE.,numSpecies,enpara)
186

187
                DEALLOCATE(atomTypeSpecies,speciesRepAtomType)
188
                DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
189
             END IF
190

191 192
             DEALLOCATE(noel)

193 194
#ifdef CPP_MPI
             CALL initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
195 196
                  DIMENSION,cell,sym,xcpot,noco,jij,oneD,hybrid,&
                  kpts,enpara,sphhar,mpi,results,obsolete)
197 198
#endif

199 200
          ELSE ! else branch of "IF (input%l_inpXML) THEN"

201 202 203
             namex = '    '
             relcor = '            '

204 205 206 207 208 209 210 211
             !--- J< 
             jij%l_wr=.TRUE.
             jij%nqptd=1
             jij%nmagn=1
             jij%mtypes=1
             jij%phnd=1
             !--- J>

212 213 214 215 216 217 218
             CALL dimens(&
                  &            mpi,input,&
                  &            sym,stars,&
                  &            atoms,sphhar,&
                  &            DIMENSION,vacuum,&
                  &            obsolete,kpts,&
                  &            oneD,hybrid,Jij)
219 220


221 222 223 224 225 226
             DIMENSION%nn2d= (2*stars%mx1+1)* (2*stars%mx2+1)
             DIMENSION%nn3d= (2*stars%mx1+1)* (2*stars%mx2+1)* (2*stars%mx3+1)
             !-odim
             IF (oneD%odd%d1) THEN
                oneD%odd%k3 = stars%mx3
                oneD%odd%nn2d = (2*(oneD%odd%k3) + 1)*(2*(oneD%odd%M) + 1)
227
             ELSE
228
                oneD%odd%k3 = 0 ; oneD%odd%M =0 ; oneD%odd%nn2d = 1
229
                oneD%odd%mb = 0
230 231
             ENDIF
             !-odim
232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288
             ALLOCATE ( atoms%nz(atoms%ntype),atoms%relax(3,atoms%ntype),atoms%nlhtyp(atoms%ntype))
             ALLOCATE ( sphhar%clnu(sphhar%memd,0:sphhar%nlhd,sphhar%ntypsd),stars%ustep(stars%ng3) )
             ALLOCATE ( stars%ig(-stars%mx1:stars%mx1,-stars%mx2:stars%mx2,-stars%mx3:stars%mx3),stars%ig2(stars%ng3) )
             ALLOCATE ( atoms%jri(atoms%ntype),stars%kv2(2,stars%ng2),stars%kv3(3,stars%ng3),sphhar%llh(0:sphhar%nlhd,sphhar%ntypsd) )
             ALLOCATE (sym%mrot(3,3,sym%nop),sym%tau(3,sym%nop))
             ALLOCATE ( atoms%lmax(atoms%ntype),sphhar%mlh(sphhar%memd,0:sphhar%nlhd,sphhar%ntypsd))!,sym%mrot(3,3,sym%nop) )
             ALLOCATE ( atoms%ncv(atoms%ntype),atoms%neq(atoms%ntype),atoms%ngopr(atoms%nat) )
             ALLOCATE ( sphhar%nlh(sphhar%ntypsd),sphhar%nmem(0:sphhar%nlhd,sphhar%ntypsd) )
             ALLOCATE ( stars%nstr2(stars%ng2),atoms%ntypsy(atoms%nat),stars%nstr(stars%ng3) )
             ALLOCATE ( stars%igfft(0:DIMENSION%nn3d-1,2),stars%igfft2(0:DIMENSION%nn2d-1,2),atoms%nflip(atoms%ntype) )
             ALLOCATE ( atoms%ncst(atoms%ntype) )
             ALLOCATE ( vacuum%izlay(vacuum%layerd,2) )
             ALLOCATE ( sym%invarop(atoms%nat,sym%nop),sym%invarind(atoms%nat) )
             ALLOCATE ( sym%multab(sym%nop,sym%nop),sym%invtab(sym%nop) )
             ALLOCATE ( atoms%invsat(atoms%nat),sym%invsatnr(atoms%nat) )
             ALLOCATE ( atoms%lnonsph(atoms%ntype) )
             ALLOCATE ( atoms%dx(atoms%ntype),atoms%pos(3,atoms%nat))!,sym%tau(3,sym%nop) )
             ALLOCATE ( atoms%rmsh(atoms%jmtd,atoms%ntype),atoms%rmt(atoms%ntype),stars%sk2(stars%ng2),stars%sk3(stars%ng3) )
             ALLOCATE ( stars%phi2(stars%ng2) )
             ALLOCATE ( atoms%taual(3,atoms%nat),atoms%volmts(atoms%ntype),atoms%zatom(atoms%ntype) )
             ALLOCATE ( enpara%el0(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd) )
             ALLOCATE ( enpara%evac0(2,DIMENSION%jspd),stars%rgphs(-stars%mx1:stars%mx1,-stars%mx2:stars%mx2,-stars%mx3:stars%mx3)  )
             ALLOCATE ( results%force(3,atoms%ntype,DIMENSION%jspd) )
             ALLOCATE ( results%force_old(3,atoms%ntype) )
             ALLOCATE ( kpts%bk(3,kpts%nkpt),kpts%wtkpt(kpts%nkpt) )
             ALLOCATE ( stars%pgfft(0:DIMENSION%nn3d-1),stars%pgfft2(0:DIMENSION%nn2d-1) )
             ALLOCATE ( stars%ufft(0:27*stars%mx1*stars%mx2*stars%mx3-1) )
             ALLOCATE ( atoms%bmu(atoms%ntype),atoms%vr0(atoms%ntype) )
             ALLOCATE ( enpara%lchange(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd) )
             ALLOCATE ( enpara%lchg_v(2,DIMENSION%jspd),atoms%l_geo(atoms%ntype) )
             ALLOCATE ( atoms%nlo(atoms%ntype),atoms%llo(atoms%nlod,atoms%ntype),enpara%skiplo(atoms%ntype,DIMENSION%jspd) )
             ALLOCATE ( enpara%ello0(atoms%nlod,atoms%ntype,DIMENSION%jspd),enpara%llochg(atoms%nlod,atoms%ntype,DIMENSION%jspd) )
             ALLOCATE ( atoms%lo1l(0:atoms%llod,atoms%ntype),atoms%nlol(0:atoms%llod,atoms%ntype),atoms%lapw_l(atoms%ntype) )
             ALLOCATE ( noco%alphInit(atoms%ntype),noco%alph(atoms%ntype),noco%beta(atoms%ntype),noco%l_relax(atoms%ntype) )
             ALLOCATE ( jij%alph1(atoms%ntype),jij%l_magn(atoms%ntype),jij%M(atoms%ntype) )
             ALLOCATE ( jij%magtype(atoms%ntype),jij%nmagtype(atoms%ntype) )
             ALLOCATE ( noco%b_con(2,atoms%ntype),atoms%lda_u(atoms%ntype),atoms%l_dulo(atoms%nlod,atoms%ntype) )
             ALLOCATE ( enpara%enmix(DIMENSION%jspd),sym%d_wgn(-3:3,-3:3,3,sym%nop) )
             ALLOCATE ( atoms%ulo_der(atoms%nlod,atoms%ntype) )
             ALLOCATE ( noco%soc_opt(atoms%ntype+2) )
             ALLOCATE ( atoms%numStatesProvided(atoms%ntype))
             ALLOCATE ( kpts%ntetra(4,kpts%ntet), kpts%voltet(kpts%ntet))
             !+odim
             ALLOCATE ( oneD%ig1(-oneD%odd%k3:oneD%odd%k3,-oneD%odd%M:oneD%odd%M) )
             ALLOCATE ( oneD%kv1(2,oneD%odd%n2d),oneD%nstr1(oneD%odd%n2d) )
             ALLOCATE ( oneD%ngopr1(atoms%nat),oneD%mrot1(3,3,oneD%odd%nop),oneD%tau1(3,oneD%odd%nop) )
             ALLOCATE ( oneD%invtab1(oneD%odd%nop),oneD%multab1(oneD%odd%nop,oneD%odd%nop) )
             ALLOCATE ( oneD%igfft1(0:oneD%odd%nn2d-1,2),oneD%pgfft1(0:oneD%odd%nn2d-1) )
             stars%sk2(:) = 0.0 ; stars%phi2(:) = 0.0
             !-odim

             ! HF/hybrid functionals/EXX
             ALLOCATE ( hybrid%nindx(0:atoms%lmaxd,atoms%ntype) )
             ALLOCATE ( hybrid%select1(4,atoms%ntype),hybrid%lcutm1(atoms%ntype),&
                  &           hybrid%select2(4,atoms%ntype),hybrid%lcutm2(atoms%ntype),hybrid%lcutwf(atoms%ntype) )
             ALLOCATE ( hybrid%ddist(DIMENSION%jspd) )
             hybrid%ddist     = 1.
289
             !
290 291 292

             atoms%numStatesProvided(:) = 0

293 294 295
             jij%M(:)             = 0.0
             jij%l_magn(:)        =.FALSE.

296 297 298 299
             atoms%vr0(:)         = 0.0
             results%force(:,:,:) = 0.0

             CALL timestart("preparation:stars,lattice harmonics,+etc")
300

301
             !+t3e
302 303 304 305 306 307
             IF (mpi%irank.EQ.0) THEN
                !-t3e
                CALL inped( &
                     &           atoms,obsolete,vacuum,&
                     &           input,banddos,xcpot,sym,&
                     &           cell,sliceplot,noco,&
308
                     &           stars,oneD,jij,hybrid,kpts,scale,a1,a2,a3,namex,relcor)
309 310 311 312 313 314 315 316 317 318 319 320 321 322
                !
                IF (xcpot%igrd.NE.0) THEN
                   ALLOCATE (stars%ft2_gfx(0:DIMENSION%nn2d-1),stars%ft2_gfy(0:DIMENSION%nn2d-1))
                   !-odim
                   ALLOCATE (oneD%pgft1x(0:oneD%odd%nn2d-1),oneD%pgft1xx(0:oneD%odd%nn2d-1),&
                        &             oneD%pgft1xy(0:oneD%odd%nn2d-1),&
                        &             oneD%pgft1y(0:oneD%odd%nn2d-1),oneD%pgft1yy(0:oneD%odd%nn2d-1))
                ELSE
                   ALLOCATE (stars%ft2_gfx(0:1),stars%ft2_gfy(0:1))
                   !-odim
                   ALLOCATE (oneD%pgft1x(0:1),oneD%pgft1xx(0:1),oneD%pgft1xy(0:1),&
                        &             oneD%pgft1y(0:1),oneD%pgft1yy(0:1))
                ENDIF
                oneD%odd%nq2 = oneD%odd%n2d
323
                oneD%odi%nq2 = oneD%odd%nq2
324 325 326 327 328 329 330 331
                !-odim
                !+t3e
                INQUIRE(file="cdn1",exist=l_opti)
                IF (noco%l_noco) INQUIRE(file="rhomat_inp",exist=l_opti)
                l_opti=.NOT.l_opti
                IF ((sliceplot%iplot).OR.(input%strho).OR.(input%swsp).OR.&
                     &    (input%lflip).OR.(obsolete%l_f2u).OR.(obsolete%l_u2f).OR.(input%l_bmt)) l_opti = .TRUE.
                !
332
             END IF ! mpi%irank.eq.0
333
                CALL setup(&
334
                     &     mpi,atoms,kpts,DIMENSION,sphhar,&
335 336 337
                     &     obsolete,sym,stars,oneD,input,noco,&
                     &     vacuum,cell,xcpot,&
                     &     sliceplot,enpara,l_opti)
338
             IF (mpi%irank.EQ.0) THEN
339 340 341
                !
                stars%ng3=stars%ng3 ; stars%ng2=stars%ng2 
                !+t3e
342 343
                banddos%l_orb = .FALSE.
                banddos%orbCompAtom = 0
344 345 346 347 348 349 350 351 352 353 354 355 356

                IF(juDFT_was_argument("-toXML")) THEN
                   WRITE(*,*) ''
                   WRITE(*,*) 'Please note:'
                   WRITE(*,*) 'The inp to xml input conversion is experimental and'
                   WRITE(*,*) 'only made for basic inp files without sophisticated'
                   WRITE(*,*) 'parametrizations. You might have to adjust the generated'
                   WRITE(*,*) 'file by hand to really obtain an adequate input file.'
                   WRITE(*,*) 'Also the generated XML input file is not meant to be'
                   WRITE(*,*) 'beautiful.'
                   WRITE(*,*) ''
                   ALLOCATE(noel(atoms%ntype),atomTypeSpecies(atoms%ntype),speciesRepAtomType(atoms%ntype))
                   ALLOCATE(xmlElectronStates(29,atoms%ntype),xmlPrintCoreStates(29,atoms%ntype))
357
                   ALLOCATE(xmlCoreOccs(1,1,1),atoms%label(atoms%nat))
358 359 360
                   filename = 'inpConverted.xml'
                   xmlElectronStates = noState_const
                   xmlPrintCoreStates = .FALSE.
361 362 363
                   DO i = 1, atoms%nat
                      WRITE(atoms%label(i),'(i0)'), i
                   END DO
364 365 366 367 368 369
                   DO i = 1, atoms%ntype
                      noel(i) = namat_const(atoms%nz(i))
                      atomTypeSpecies(i) = i
                      speciesRepAtomType(i) = i
                   END DO
                   numSpecies = SIZE(speciesRepAtomType)
370 371 372 373 374 375 376
                   ALLOCATE(atoms%speciesName(numSpecies))
                   atoms%speciesName = ''
                   DO i = 1, numSpecies
                      tempNumberString = ''
                      WRITE(tempNumberString,'(i0)') i
                      atoms%speciesName(i) = TRIM(ADJUSTL(noel(speciesRepAtomType(i)))) // '-' // TRIM(ADJUSTL(tempNumberString))
                   END DO
377 378 379
                   a1(:) = a1(:) / scale
                   a2(:) = a2(:) / scale
                   a3(:) = a3(:) / scale
380
                   kpts%specificationType = 3
381
                   sym%symSpecType = 3
382 383
                   CALL w_inpXML(&
                                 atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
384
                                 cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,kpts%nmop,kpts%l_gamma,&
385 386 387 388
                                 noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment,&
                                 xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
                                 atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,&
                                 .TRUE.,numSpecies,enpara)
389
                   DEALLOCATE(atoms%speciesName, atoms%label)
390 391 392 393 394
                   DEALLOCATE(noel,atomTypeSpecies,speciesRepAtomType)
                   DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
                   CALL juDFT_end("Fleur inp to XML input conversion completed.")
                END IF
             END IF ! mpi%irank.eq.0
395
             CALL timestop("preparation:stars,lattice harmonics,+etc")
396 397 398

          END IF ! end of else branch of "IF (input%l_inpXML) THEN"

399 400 401 402
          !
          !-odim
          oneD%odd%nq2 = oneD%odd%n2d
          oneD%odd%kimax2 = oneD%odd%nq2 - 1
Daniel Wortmann's avatar
Daniel Wortmann committed
403
          oneD%odd%nat = atoms%nat
404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423

          oneD%odi%d1 = oneD%odd%d1 ; oneD%odi%mb = oneD%odd%mb ; oneD%odi%M = oneD%odd%M
          oneD%odi%k3 = oneD%odd%k3 ; oneD%odi%chi = oneD%odd%chi ; oneD%odi%rot = oneD%odd%rot
          oneD%odi%invs = oneD%odd%invs ; oneD%odi%zrfs = oneD%odd%zrfs
          oneD%odi%n2d = oneD%odd%n2d ; oneD%odi%nq2 = oneD%odd%nq2 ; oneD%odi%nn2d = oneD%odd%nn2d
          oneD%odi%kimax2 = oneD%odd%kimax2 ; oneD%odi%m_cyl = oneD%odd%m_cyl
          oneD%odi%ig => oneD%ig1 ; oneD%odi%kv => oneD%kv1 ; oneD%odi%nst2 => oneD%nstr1

          oneD%ods%nop = oneD%odd%nop ; oneD%ods%nat = oneD%odd%nat
          oneD%ods%mrot => oneD%mrot1 ; oneD%ods%tau => oneD%tau1 ; oneD%ods%ngopr => oneD%ngopr1
          oneD%ods%invtab => oneD%invtab1 ; oneD%ods%multab => oneD%multab1

          oneD%odl%nn2d = oneD%odd%nn2d
          oneD%odl%igf => oneD%igfft1 ; oneD%odl%pgf => oneD%pgfft1

          oneD%odg%nn2d = oneD%odd%nn2d
          oneD%odg%pgfx => oneD%pgft1x ; oneD%odg%pgfy => oneD%pgft1y
          oneD%odg%pgfxx => oneD%pgft1xx ; oneD%odg%pgfyy => oneD%pgft1yy ; oneD%odg%pgfxy => oneD%pgft1xy
          !+odim
          !
424

425 426 427 428 429 430 431 432 433 434 435 436 437
#ifdef CPP_MPI
          CALL MPI_BCAST(l_opti,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
          CALL MPI_BCAST(noco%l_noco,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
          CALL MPI_BCAST(noco%l_soc,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
          CALL MPI_BCAST(input%strho ,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
          CALL MPI_BCAST(input%jspins,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
          CALL MPI_BCAST(atoms%n_u,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
          CALL MPI_BCAST(atoms%lmaxd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
#endif
          CALL ylmnorm_init(atoms%lmaxd)
          !
          !--> determine more dimensions
          !
Daniel Wortmann's avatar
Daniel Wortmann committed
438
          DIMENSION%nbasfcn = DIMENSION%nvd + atoms%nat*atoms%nlod*(2*atoms%llod+1)
Daniel Wortmann's avatar
Daniel Wortmann committed
439 440
          DIMENSION%lmd     = atoms%lmaxd* (atoms%lmaxd+2)
          DIMENSION%lmplmd  = (DIMENSION%lmd* (DIMENSION%lmd+3))/2
441

442

443
          IF (mpi%irank.EQ.0) THEN
444

445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481
             !--- J< 
             jij%l_jenerg = .FALSE.
             IF (jij%l_J) THEN
                OPEN (113,file='qpts',status='old')
                INQUIRE(file='jenerg',exist=jij%l_jenerg)
                OPEN (114,file='jenerg',status='unknown')
                READ (113,*) jij%nqptd
             ENDIF
          ENDIF!(mpi%irank.EQ.0)

#ifdef CPP_MPI
          CALL MPI_BCAST(jij%nqptd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
          CALL MPI_BCAST(jij%l_jenerg,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
#endif
          ALLOCATE ( jij%qj(3,jij%nqptd) )
          jij%nqpt=jij%nqptd
          !+t3e
          IF (mpi%irank.EQ.0) THEN
             !-t3e
             IF (jij%l_J) THEN
                IF(jij%l_disp)THEN
                   WRITE(6,*) 'q points for the magnon spectrum calculation:'
                ELSE
                   WRITE(6,*) 'q points for the J-constants calculation:'
                ENDIF
                WRITE(6,*)'      q1       ','      q2       ','      q3'
                DO i=1,jij%nqpt
                   READ (113,3333) jij%qj(1:3,i)
                   WRITE(6,3333) jij%qj(1:3,i)
                ENDDO
3333            FORMAT(3(f14.10,1x))
             ENDIF !(jij%l_J)
             !+t3e
          ENDIF
          !-t3e
          !--- J>

482 483
          !Now check for additional input files
          IF (mpi%irank.EQ.0) THEN
484 485 486 487 488 489 490
             IF(.NOT.banddos%l_orb) THEN
                INQUIRE(file='orbcomp',exist=banddos%l_orb)
                IF (banddos%l_orb) THEN
                   OPEN (111,file='orbcomp',form='formatted')
                   READ (111,*) banddos%orbCompAtom
                   CLOSE (111)
                END IF
491 492 493 494
             END IF
             INQUIRE(file='mcd_inp',exist=banddos%l_mcd)
          END IF

495 496 497 498

#ifdef CPP_MPI
          CALL mpi_bc_all(&
               &           mpi,stars,sphhar,atoms,obsolete,&
Daniel Wortmann's avatar
Daniel Wortmann committed
499
               &           sym,kpts,jij,DIMENSION,input,&
500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516
               &           banddos,sliceplot,vacuum,cell,enpara,&
               &           noco,oneD,xcpot,hybrid)
          ! initialize record length of the eig file

#endif 
          atoms%nlotot = 0
          DO n = 1, atoms%ntype
             DO l = 1,atoms%nlo(n)
                atoms%nlotot = atoms%nlotot + atoms%neq(n) * ( 2*atoms%llo(l,n) + 1 )
             ENDDO
          ENDDO

          jij%qn = 0.0
          !-t3e
          !-odim
          oneD%odd%nq2 = oneD%odd%n2d
          oneD%odd%kimax2 = oneD%odd%nq2 - 1
Daniel Wortmann's avatar
Daniel Wortmann committed
517
          oneD%odd%nat = atoms%nat
518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536

          oneD%odi%d1 = oneD%odd%d1 ; oneD%odi%mb = oneD%odd%mb ; oneD%odi%M = oneD%odd%M
          oneD%odi%k3 = oneD%odd%k3 ; oneD%odi%chi = oneD%odd%chi ; oneD%odi%rot = oneD%odd%rot
          oneD%odi%invs = oneD%odd%invs ; oneD%odi%zrfs = oneD%odd%zrfs
          oneD%odi%n2d = oneD%odd%n2d ; oneD%odi%nq2 = oneD%odd%nq2 ; oneD%odi%nn2d = oneD%odd%nn2d
          oneD%odi%kimax2 = oneD%odd%kimax2 ; oneD%odi%m_cyl = oneD%odd%m_cyl
          oneD%odi%ig => oneD%ig1 ; oneD%odi%kv => oneD%kv1 ; oneD%odi%nst2 => oneD%nstr1

          oneD%ods%nop = oneD%odd%nop ; oneD%ods%nat = oneD%odd%nat
          oneD%ods%mrot => oneD%mrot1 ; oneD%ods%tau => oneD%tau1 ; oneD%ods%ngopr => oneD%ngopr1
          oneD%ods%invtab => oneD%invtab1 ; oneD%ods%multab => oneD%multab1

          oneD%odl%nn2d = oneD%odd%nn2d
          oneD%odl%igf => oneD%igfft1 ; oneD%odl%pgf => oneD%pgfft1

          oneD%odg%nn2d = oneD%odd%nn2d
          oneD%odg%pgfx => oneD%pgft1x ; oneD%odg%pgfy => oneD%pgft1y
          oneD%odg%pgfxx => oneD%pgft1xx ; oneD%odg%pgfyy => oneD%pgft1yy ; oneD%odg%pgfxy => oneD%pgft1xy
          !+odim
Daniel Wortmann's avatar
Daniel Wortmann committed
537
          IF (noco%l_noco) DIMENSION%nbasfcn = 2*DIMENSION%nbasfcn
538 539 540 541 542
          !
          !--- J<
          IF (jij%l_J) THEN
             input%itmax = 1
             jij%phnd=2
Daniel Wortmann's avatar
Daniel Wortmann committed
543
             jij%nkpt_l = CEILING(REAL(kpts%nkpt)/mpi%isize)
Daniel Wortmann's avatar
Daniel Wortmann committed
544
             ALLOCATE ( jij%eig_l(DIMENSION%neigd+5,jij%nkpt_l) )
545 546
          ELSE
             jij%nkpt_l = 1
Daniel Wortmann's avatar
Daniel Wortmann committed
547
             ALLOCATE ( jij%eig_l(DIMENSION%neigd+5,1) )
548 549 550 551 552 553 554 555 556 557 558
          ENDIF
          !--- J>

          IF( sym%invs .OR. noco%l_soc ) THEN
             sym%nsym = sym%nop
          ELSE
             ! combine time reversal symmetry with the spatial symmetry opera
             ! thus the symmetry operations are doubled
             sym%nsym = 2*sym%nop
          END IF

559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665
          ! Initializations for Wannier functions (start)
          wann%l_ms=.false.
          wann%l_sgwf=.false.
          wann%l_socgwf=.false.
          wann%l_gwf=.false.
          wann%l_bs_comf=.false. !.true.
          wann%scale_param = 1.0
          wann%aux_latt_const = 8.0!5.5!5.45886450 !5.98136400 !8.0725882513951497 !5.4170 !1.0
          wann%param_file='qpts'
          wann%l_dim=.false.
          IF (mpi%irank.EQ.0) THEN

             INQUIRE(FILE='plotbscomf',EXIST=wann%l_bs_comf)
             WRITE(*,*)'l_bs_comf=',wann%l_bs_comf

             WRITE(*,*) 'Logical variables for wannier functions to be read in!!'
             wann%l_gwf = wann%l_ms.or.wann%l_sgwf.or.wann%l_socgwf

             if(wann%l_gwf) then
                WRITE(*,*)'running HDWF-extension of FLEUR code'
                WRITE(*,*)'with l_sgwf =',wann%l_sgwf,' and l_socgwf =',wann%l_socgwf

                IF(wann%l_socgwf.AND. .NOT.noco%l_soc) THEN
                  CALL juDFT_error("set l_soc=T if l_socgwf=T",calledby="fleur_init")
                END IF

                IF((wann%l_ms.or.wann%l_sgwf).AND..NOT.(noco%l_noco.AND.noco%l_ss)) THEN
                   CALL juDFT_error("set l_noco=l_ss=T for l_sgwf.or.l_ms",calledby="fleur_init")
                END IF

                IF((wann%l_ms.or.wann%l_sgwf).and.wann%l_socgwf) THEN
                   CALL juDFT_error("(l_ms.or.l_sgwf).and.l_socgwf",calledby="fleur_init")
                END IF

                INQUIRE(FILE=wann%param_file,EXIST=l_exist)
                IF(.NOT.l_exist) THEN
                   CALL juDFT_error("where is param_file"//trim(wann%param_file)//"?",calledby="fleur_init")
                END IF
                OPEN (113,file=wann%param_file,status='old')
                READ (113,*) wann%nparampts,wann%scale_param
                CLOSE(113)
             ELSE
                wann%nparampts=1
                wann%scale_param=1.0
             END IF
          END IF

#ifdef CPP_MPI
          CALL MPI_BCAST(wann%l_bs_comf,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
          CALL MPI_BCAST(wann%l_gwf,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
          CALL MPI_BCAST(wann%nparampts,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
          CALL MPI_BCAST(wann%scale_param,1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)

          CALL MPI_BCAST(wann%l_sgwf,1,MPI_LOGICAL,0,MPI_COMM_WORLD,ierr)
          CALL MPI_BCAST(wann%l_socgwf,1,MPI_LOGICAL,0,MPI_COMM_WORLD,ierr)
          CALL MPI_BCAST(wann%l_ms,1,MPI_LOGICAL,0,MPI_COMM_WORLD,ierr)
#endif

          ALLOCATE (wann%param_vec(3,wann%nparampts))
          ALLOCATE (wann%param_alpha(atoms%ntype,wann%nparampts))

          IF(mpi%irank.EQ.0) THEN
             IF(wann%l_gwf) THEN
                OPEN(113,file=wann%param_file,status='old')
                READ(113,*)!header
                write(6,*) 'parameter points for HDWFs generation:'
                IF(wann%l_sgwf.or.wann%l_ms) THEN
                   WRITE(6,*)'      q1       ','      q2       ','      q3'
                ELSE IF(wann%l_socgwf) THEN
                   WRITE(6,*)'      --       ','     phi       ','    theta'
                END IF

                DO pc = 1, wann%nparampts
                   READ(113,'(3(f14.10,1x))') wann%param_vec(1,pc), wann%param_vec(2,pc), wann%param_vec(3,pc)
                   wann%param_vec(:,pc) = wann%param_vec(:,pc) / wann%scale_param
                   WRITE(6,'(3(f14.10,1x))') wann%param_vec(1,pc), wann%param_vec(2,pc), wann%param_vec(3,pc)
                   IF(wann%l_sgwf.or.wann%l_ms) THEN
                      iAtom = 1
                      DO iType = 1, atoms%ntype
                         phi_add = tpi_const*(wann%param_vec(1,pc)*atoms%taual(1,iAtom) +&
                                              wann%param_vec(2,pc)*atoms%taual(2,iAtom) +&
                                              wann%param_vec(3,pc)*atoms%taual(3,iAtom))
                         wann%param_alpha(iType,pc) = noco%alph(iType) + phi_add
                         iAtom = iAtom + atoms%neq(iType)
                      END DO  
                   END IF
                END DO

                IF(ANY(wann%param_vec(1,:).NE.wann%param_vec(1,1))) wann%l_dim(1)=.true.
                IF(ANY(wann%param_vec(2,:).NE.wann%param_vec(2,1))) wann%l_dim(2)=.true.
                IF(ANY(wann%param_vec(3,:).NE.wann%param_vec(3,1))) wann%l_dim(3)=.true.

                CLOSE(113)

                IF(wann%l_dim(1).and.wann%l_socgwf) THEN
                   CALL juDFT_error("do not specify 1st component if l_socgwf",calledby="fleur_init")
                END IF
             END IF!(wann%l_gwf)
          END IF!(mpi%irank.EQ.0)

#ifdef CPP_MPI
          CALL MPI_BCAST(wann%param_vec,3*wann%nparampts,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr)
          CALL MPI_BCAST(wann%param_alpha,atoms%ntype*wann%nparampts,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr)
          CALL MPI_BCAST(wann%l_dim,3,MPI_LOGICAL,0,MPI_COMM_WORLD,ierr)
#endif

          ! Initializations for Wannier functions (end)
666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705

          IF (    (xcpot%icorr.EQ.icorr_hf ) .OR. (xcpot%icorr.EQ.icorr_pbe0)&
               &    .OR.(xcpot%icorr.EQ.icorr_exx) .OR. (xcpot%icorr.EQ.icorr_hse)&
               &    .OR.(xcpot%icorr.EQ.icorr_vhse) ) THEN
             IF (input%film .OR. oneD%odi%d1)&
                  &    CALL juDFT_error("2D film and 1D calculations not implemented"&
                  &                 //"for HF/EXX/PBE0/HSE", calledby ="fleur",&
                  &                 hint="Use a supercell or a different functional")

             IF( ANY( atoms%l_geo  ) )&
                  &     CALL juDFT_error("Forces not implemented for HF/PBE0/HSE ",&
                  &                    calledby ="fleur")

             IF (.NOT. obsolete%pot8) STOP 'Choose pot8=T'
             !calculate whole Brilloun zone
             CALL gen_bz(kpts,sym)
             CALL gen_map(&
                  &          atoms,sym,oneD,hybrid)
             !
             ! calculate d_wgn
             !
             ALLOCATE (hybrid%d_wgn2(-atoms%lmaxd:atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,0:atoms%lmaxd,sym%nsym))
             CALL d_wigner(sym%nop,sym%mrot,cell%bmat,atoms%lmaxd,hybrid%d_wgn2(:,:,1:,:sym%nop))
             hybrid%d_wgn2(:,:,0,:) = 1

             DO isym = sym%nop+1,sym%nsym
                iisym = isym - sym%nop
                DO l = 0,atoms%lmaxd
                   DO m2 = -l,l
                      DO m1 = -l,-1
                         cdum                  = hybrid%d_wgn2( m1,m2,l,iisym)
                         hybrid%d_wgn2( m1,m2,l,isym) = hybrid%d_wgn2(-m1,m2,l,iisym)*(-1)**m1
                         hybrid%d_wgn2(-m1,m2,l,isym) = cdum                  *(-1)**m1
                      END DO
                      hybrid%d_wgn2(0,m2,l,isym) = hybrid%d_wgn2(0,m2,l,iisym)
                   END DO
                END DO
             END DO
          ELSE
             IF ( banddos%dos .AND. banddos%ndir == -3 ) THEN
706
                WRITE(*,*) 'Recalculating k point grid to cover the full BZ.'
707
                CALL gen_bz(kpts,sym)
708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725
                kpts%nkpt = kpts%nkptf
                DEALLOCATE(kpts%bk,kpts%wtkpt)
                ALLOCATE(kpts%bk(3,kpts%nkptf),kpts%wtkpt(kpts%nkptf))
                kpts%bk(:,:) = kpts%bkf(:,:)
                IF (kpts%nkpt3(1)*kpts%nkpt3(2)*kpts%nkpt3(3).NE.kpts%nkptf) THEN
                   IF(kpts%l_gamma) THEN
                      kpts%wtkpt = 1.0 / (kpts%nkptf-1)
                      DO i = 1, kpts%nkptf
                         IF(ALL(kpts%bk(:,i).EQ.0.0)) THEN
                            kpts%wtkpt(i) = 0.0
                         END IF
                      END DO
                   ELSE
                      CALL juDFT_error("nkptf does not match product of nkpt3(i).",calledby="fleur_init")
                   END IF
                ELSE
                   kpts%wtkpt = 1.0 / kpts%nkptf
                END IF
726 727 728 729 730
             END IF
             ALLOCATE(hybrid%map(0,0),hybrid%tvec(0,0,0),hybrid%d_wgn2(0,0,0,0))
             hybrid%l_calhf   = .FALSE.
          END IF

731
          IF (mpi%irank.EQ.0) THEN
732
             CALL fleur_info(kpts)
733
             CALL deleteDensities()
734 735
          END IF

Daniel Wortmann's avatar
Daniel Wortmann committed
736 737 738
          !Finalize the MPI setup
          CALL setupMPI(kpts%nkpt,mpi)

739 740 741 742
          IF (mpi%irank.EQ.0) THEN
             CALL setStartingDensity(noco%l_noco)
          END IF

Daniel Wortmann's avatar
Daniel Wortmann committed
743 744 745
          !new check mode will only run the init-part of FLEUR
          IF (judft_was_argument("-check")) CALL judft_end("Check-mode done",mpi%irank)

746
          !check for broken feature
747
          IF ((mpi%n_size>1).and.(ANY(atoms%nlo(:)>0)).and.(noco%l_noco)) call judft_warn("Eigenvector parallelization is broken for noco&LOs")
748

749
        END SUBROUTINE fleur_init
750
      END MODULE m_fleur_init