fleur_init.F90 23 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
             input,field,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,&
11
             sliceplot,banddos,obsolete,enpara,xcpot,results,kpts,hybrid,&
12
             oneD,coreSpecInput,wann,l_opti)
13
          USE m_types
14
          USE m_judft
15
          USE m_juDFT_init
16
          USE m_init_wannier_defaults
17
          USE m_rinpXML
Daniel Wortmann's avatar
Daniel Wortmann committed
18
          USE m_postprocessInput
19 20 21 22
          USE m_gen_map
          USE m_dwigner
          USE m_gen_bz
          USE m_ylm
23
          USE m_InitParallelProcesses
24
          USE m_xmlOutput
Daniel Wortmann's avatar
Daniel Wortmann committed
25
          USE m_constants
26
          USE m_winpXML
27
          USE m_writeOutParameters
Daniel Wortmann's avatar
Daniel Wortmann committed
28
          USE m_setupMPI
29
          USE m_cdn_io
30
          USE m_fleur_info
31
          USE m_broyd_io
32
          USE m_checks
33
          USE m_prpqfftmap
34
          USE m_writeOutHeader
35
          USE m_fleur_init_old
36
          USE m_types_xcpot_inbuild
Daniel Wortmann's avatar
Daniel Wortmann committed
37 38
          USE m_mpi_bc_xcpot

39 40
#ifdef CPP_MPI
          USE m_mpi_bc_all,  ONLY : mpi_bc_all
41
#ifndef CPP_OLDINTEL
42
          USE m_mpi_dist_forcetheorem
Daniel Wortmann's avatar
Daniel Wortmann committed
43
#endif
44
#endif
Daniel Wortmann's avatar
Daniel Wortmann committed
45 46
#ifdef CPP_HDF
          USE m_hdf_tools
47 48 49 50 51
#endif
          IMPLICIT NONE
          !     Types, these variables contain a lot of data!
          TYPE(t_mpi)    ,INTENT(INOUT):: mpi
          TYPE(t_input)    ,INTENT(OUT):: input
52
          TYPE(t_field),    INTENT(OUT) :: field
Daniel Wortmann's avatar
Daniel Wortmann committed
53
          TYPE(t_dimension),INTENT(OUT):: DIMENSION
54 55 56 57 58 59 60 61 62 63 64
          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
65
          CLASS(t_xcpot),ALLOCATABLE,INTENT(OUT):: xcpot
66 67 68 69
          TYPE(t_results)  ,INTENT(OUT):: results
          TYPE(t_kpts)     ,INTENT(OUT):: kpts
          TYPE(t_hybrid)   ,INTENT(OUT):: hybrid
          TYPE(t_oneD)     ,INTENT(OUT):: oneD
70
          TYPE(t_coreSpecInput),INTENT(OUT) :: coreSpecInput
71
          TYPE(t_wann)     ,INTENT(OUT):: wann
72
          CLASS(t_forcetheo),ALLOCATABLE,INTENT(OUT)::forcetheo
73
          LOGICAL,          INTENT(OUT):: l_opti
74

75

76 77 78 79 80 81
          INTEGER, ALLOCATABLE          :: xmlElectronStates(:,:)
          INTEGER, ALLOCATABLE          :: atomTypeSpecies(:)
          INTEGER, ALLOCATABLE          :: speciesRepAtomType(:)
          REAL, ALLOCATABLE             :: xmlCoreOccs(:,:,:)
          LOGICAL, ALLOCATABLE          :: xmlPrintCoreStates(:,:)
          CHARACTER(len=3), ALLOCATABLE :: noel(:)
82
          !     .. Local Scalars ..
83
          INTEGER    :: i,n,l,m1,m2,isym,iisym,numSpecies,pc,iAtom,iType
84
          COMPLEX    :: cdum
85
          CHARACTER(len=4)              :: namex
86
          CHARACTER(len=12)             :: relcor, tempNumberString
87
          CHARACTER(LEN=20)             :: filename
88
          REAL                          :: a1(3),a2(3),a3(3)
89
          REAL                          :: dtild, phi_add
90
          LOGICAL                       :: l_found, l_kpts, l_exist, l_krla
91

92 93 94 95 96 97 98 99
#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)
#else
          mpi%irank=0 ; mpi%isize=1; mpi%mpi_comm=1
#endif
100 101 102 103 104
          !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
Uliana Alekseeva's avatar
Uliana Alekseeva committed
105
             IF (l_found) CALL judft_warn("Both inp & inp.xml given.", calledby="fleur_init",hint="Please delete one of the input files")
106 107 108 109
          ELSE
             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

110
          CALL check_command_line()
Daniel Wortmann's avatar
Daniel Wortmann committed
111
#ifdef CPP_HDF
112
          CALL hdf_init()
Daniel Wortmann's avatar
Daniel Wortmann committed
113
#endif
114
          CALL field%init(input)
115

116 117 118 119
          input%gw                = -1
          input%gw_neigd          =  0
          !-t3e
          IF (mpi%irank.EQ.0) THEN
120
             CALL startXMLOutput()
Daniel Wortmann's avatar
Daniel Wortmann committed
121
             IF (judft_was_argument("-info")) THEN
122
                  CLOSE(6)
Daniel Wortmann's avatar
Daniel Wortmann committed
123 124
                  OPEN (6,status='SCRATCH')
             ELSE
125
                  IF (.not.judft_was_argument("-no_out")) &
Daniel Wortmann's avatar
Daniel Wortmann committed
126 127
                  OPEN (6,file='out',form='formatted',status='unknown')
             ENDIF
128
             CALL writeOutHeader()
129
             OPEN (16,status='SCRATCH')
130 131
          ENDIF

132
          input%l_wann = .FALSE.
133 134
          CALL initWannierDefaults(wann)

135
          input%minDistance = 0.0
136 137
          input%ldauLinMix = .FALSE.
          input%ldauMixParam = 0.05
138
          input%ldauSpinf = 1.0
139
          input%pallst = .FALSE.
140 141 142 143
          input%scaleCell = 1.0
          input%scaleA1 = 1.0
          input%scaleA2 = 1.0
          input%scaleC = 1.0
144

145
          kpts%ntet = 1
146
          kpts%numSpecialPoints = 1
147 148 149 150 151 152 153

          sliceplot%iplot=.FALSE.
          sliceplot%kk = 0
          sliceplot%e1s = 0.0
          sliceplot%e2s = 0.0
          sliceplot%nnne = 0

154
          banddos%l_mcd = .FALSE.
155
          banddos%e_mcd_lo = -10.0
156
          banddos%e_mcd_up = 0.0
157
          banddos%unfoldband = .FALSE.
158

159 160
          noco%l_mtNocoPot = .FALSE.

161
          IF (input%l_inpXML) THEN            
Daniel Wortmann's avatar
Daniel Wortmann committed
162
             ALLOCATE(noel(1))
163
             IF (mpi%irank.EQ.0) THEN
164
                WRITE (6,*) 'XML code path used: Calculation parameters are stored in out.xml'
165
                ALLOCATE(kpts%specialPoints(3,kpts%numSpecialPoints))
Daniel Wortmann's avatar
Daniel Wortmann committed
166
                ALLOCATE(atomTypeSpecies(1),speciesRepAtomType(1))
167 168 169 170 171 172 173
                ALLOCATE(xmlElectronStates(1,1),xmlPrintCoreStates(1,1))
                ALLOCATE(xmlCoreOccs(1,1,1))
                namex = '    '
                relcor = '            '
                a1 = 0.0
                a2 = 0.0
                a3 = 0.0
174
                CALL r_inpXML(&
175
                     atoms,obsolete,vacuum,input,stars,sliceplot,banddos,DIMENSION,forcetheo,&
176
                     cell,sym,xcpot,noco,oneD,hybrid,kpts,enpara,coreSpecInput,wann,&
177
                     noel,namex,relcor,a1,a2,a3,dtild,xmlElectronStates,&
Daniel Wortmann's avatar
Daniel Wortmann committed
178
                     xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType,&
179
                     l_kpts)
180
             END IF
Daniel Wortmann's avatar
Daniel Wortmann committed
181
             CALL mpi_bc_xcpot(xcpot,mpi)
182 183 184 185 186 187
#ifdef CPP_MPI
#ifndef CPP_OLDINTEL
             CALL mpi_dist_forcetheorem(mpi,forcetheo)
#endif
#endif
            
Uliana Alekseeva's avatar
Uliana Alekseeva committed
188
             CALL timestart("postprocessInput") 
189
             CALL postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts,&
190
                                   oneD,hybrid,cell,banddos,sliceplot,xcpot,forcetheo,&
191
                                   noco,dimension,enpara,sphhar,l_opti,noel,l_kpts)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
192
             CALL timestop("postprocessInput") 
193

194
             IF (mpi%irank.EQ.0) THEN
195
                filename = ''
196 197
                numSpecies = SIZE(speciesRepAtomType)
                CALL w_inpXML(&
198
                              atoms,obsolete,vacuum,input,stars,sliceplot,forcetheo,banddos,&
199
                              cell,sym,xcpot,noco,oneD,hybrid,kpts,kpts%nkpt3,kpts%l_gamma,&
200
                              noel,namex,relcor,a1,a2,a3,dtild,input%comment,&
Daniel Wortmann's avatar
Daniel Wortmann committed
201 202 203
                              xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
                              atomTypeSpecies,speciesRepAtomType,.TRUE.,filename,&
                             .TRUE.,numSpecies,enpara)
Daniel Wortmann's avatar
Daniel Wortmann committed
204 205

                DEALLOCATE(atomTypeSpecies,speciesRepAtomType)
206
                DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
207
             END IF
208

Daniel Wortmann's avatar
Daniel Wortmann committed
209 210
             DEALLOCATE(noel)

211 212
#ifdef CPP_MPI
             CALL initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
213
                  DIMENSION,cell,sym,xcpot,noco,oneD,hybrid,&
214
                  kpts,enpara,sphhar,mpi,obsolete)
215

216 217
#endif

218
          ELSE ! else branch of "IF (input%l_inpXML) THEN"
Daniel Wortmann's avatar
Daniel Wortmann committed
219 220 221 222
             CALL fleur_init_old(mpi,&
                  input,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,&
                  sliceplot,banddos,obsolete,enpara,xcpot,kpts,hybrid,&
                  oneD,coreSpecInput,l_opti)
223
          END IF ! end of else branch of "IF (input%l_inpXML) THEN"
224
          !
225
  
226
          IF (.NOT.mpi%irank==0) CALL enpara%init(atoms,input%jspins,.FALSE.)
Daniel Wortmann's avatar
Daniel Wortmann committed
227
                   !-odim
228 229
          oneD%odd%nq2 = oneD%odd%n2d
          oneD%odd%kimax2 = oneD%odd%nq2 - 1
Daniel Wortmann's avatar
Daniel Wortmann committed
230
          oneD%odd%nat = atoms%nat
231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250

          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
          !
251

252 253 254 255 256 257 258 259
#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)
260
          call MPI_BCAST( input%preconditioning_param, 1, MPI_DOUBLE_PRECISION, 0, mpi%mpi_comm, ierr )
261 262 263 264 265
#endif
          CALL ylmnorm_init(atoms%lmaxd)
          !
          !--> determine more dimensions
          !
Daniel Wortmann's avatar
Daniel Wortmann committed
266
          DIMENSION%nbasfcn = DIMENSION%nvd + atoms%nat*atoms%nlod*(2*atoms%llod+1)
Daniel Wortmann's avatar
Daniel Wortmann committed
267 268
          DIMENSION%lmd     = atoms%lmaxd* (atoms%lmaxd+2)
          DIMENSION%lmplmd  = (DIMENSION%lmd* (DIMENSION%lmd+3))/2
269

270
          
Daniel Wortmann's avatar
Daniel Wortmann committed
271 272 273 274 275 276 277 278 279 280
          !Now check for additional input files
          IF (mpi%irank.EQ.0) THEN
             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
             END IF
281 282 283 284
             INQUIRE(file='mcd_inp',exist=l_found)
             IF(l_found) THEN
                CALL judft_error("setup of mcd calculation is only supported in the inp.xml file",calledby="fleur_init")
             END IF
Daniel Wortmann's avatar
Daniel Wortmann committed
285 286
          END IF

287 288
          ALLOCATE (stars%igq_fft(0:stars%kq1_fft*stars%kq2_fft*stars%kq3_fft-1))
          ALLOCATE (stars%igq2_fft(0:stars%kq1_fft*stars%kq2_fft-1))
289 290 291
#ifdef CPP_MPI
          CALL mpi_bc_all(&
               &           mpi,stars,sphhar,atoms,obsolete,&
Daniel Wortmann's avatar
Daniel Wortmann committed
292
               &           sym,kpts,DIMENSION,input,field,&
293
               &           banddos,sliceplot,vacuum,cell,enpara,&
294
               &           noco,oneD,hybrid)
295 296 297 298 299 300
#endif

          ! Set up pointer for backtransformation from g-vector in positive 
          ! domain of carge density fftibox into stars
          CALL prp_qfft_map(stars,sym,input,stars%igq2_fft,stars%igq_fft)

301 302 303 304 305 306 307 308 309 310 311
          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

          !-t3e
          !-odim
          oneD%odd%nq2 = oneD%odd%n2d
          oneD%odd%kimax2 = oneD%odd%nq2 - 1
Daniel Wortmann's avatar
Daniel Wortmann committed
312
          oneD%odd%nat = atoms%nat
313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331

          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
332
          IF (noco%l_noco) DIMENSION%nbasfcn = 2*DIMENSION%nbasfcn
333
          
334 335 336 337 338 339 340 341
          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

342 343
          ! Initializations for Wannier functions (start)
          IF (mpi%irank.EQ.0) THEN
344
#ifdef CPP_WANN
345 346 347
             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!!'
348 349
#endif
             wann%l_gwf = wann%l_ms.OR.wann%l_sgwf.OR.wann%l_socgwf
350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439

             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)
440

441
          IF (    xcpot%is_hybrid() ) THEN
442 443 444 445 446
             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")

Daniel Wortmann's avatar
Daniel Wortmann committed
447 448 449
!             IF( ANY( atoms%l_geo  ) )&
!                  &     CALL juDFT_error("Forces not implemented for HF/PBE0/HSE ",&
!                  &                    calledby ="fleur")
450 451

             !calculate whole Brilloun zone
Daniel Wortmann's avatar
Daniel Wortmann committed
452
             !CALL gen_bz(kpts,sym)
453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476
             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
Daniel Wortmann's avatar
Daniel Wortmann committed
477
                WRITE(*,*) 'Recalculating k point grid to cover the full BZ.'
478
                CALL gen_bz(kpts,sym)
Daniel Wortmann's avatar
Daniel Wortmann committed
479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496
                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
497 498 499 500
             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
Daniel Wortmann's avatar
Daniel Wortmann committed
501
 
502
          IF (mpi%irank.EQ.0) THEN
503
             CALL writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
504
                                     oneD,hybrid,cell,banddos,sliceplot,xcpot,&
505
                                     noco,dimension,enpara,sphhar)
506
             CALL fleur_info(kpts)
507
             CALL deleteDensities()
508 509
          END IF

Daniel Wortmann's avatar
Daniel Wortmann committed
510 511 512
          !Finalize the MPI setup
          CALL setupMPI(kpts%nkpt,mpi)

513 514 515 516 517 518 519 520 521 522
          !Collect some usage info
          CALL add_usage_data("A-Types",atoms%ntype)
          CALL add_usage_data("Atoms",atoms%nat)
          CALL add_usage_data("Real",sym%invs.AND..NOT.noco%l_noco)
          CALL add_usage_data("Spins",input%jspins)
          CALL add_usage_data("Noco",noco%l_noco)
          CALL add_usage_data("SOC",noco%l_soc)
          CALL add_usage_data("SpinSpiral",noco%l_ss)
          CALL add_usage_data("PlaneWaves",DIMENSION%nvd)
          CALL add_usage_data("LOs",atoms%nlotot)
Matthias Redies's avatar
Matthias Redies committed
523
          CALL add_usage_data("nkpt", kpts%nkpt)
Matthias Redies's avatar
Matthias Redies committed
524 525 526 527 528 529

#ifdef CPP_GPU
         CALL add_usage_data("gpu_per_node",1)
#else
         CALL add_usage_data("gpu_per_node",0)
#endif
530
          
Gregor Michalicek's avatar
Gregor Michalicek committed
531
          CALL results%init(dimension,input,atoms,kpts,noco)
532

533
          IF (mpi%irank.EQ.0) THEN
534
             IF(input%gw.NE.0) CALL resetBroydenHistory()
535 536 537
             CALL setStartingDensity(noco%l_noco)
          END IF

Daniel Wortmann's avatar
Daniel Wortmann committed
538 539 540
          !new check mode will only run the init-part of FLEUR
          IF (judft_was_argument("-check")) CALL judft_end("Check-mode done",mpi%irank)

541
        END SUBROUTINE fleur_init
542
      END MODULE m_fleur_init