set_inp.f90 20.3 KB
Newer Older
1 2 3 4 5 6
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------

7 8 9 10 11 12 13 14 15
      MODULE m_setinp
      use m_juDFT
!---------------------------------------------------------------------
!  Check muffin tin radii and determine a reasonable choice for MTRs.
!  Derive also other parameters for the input file, to provide some
!  help in the out-file.                                        gb`02
!---------------------------------------------------------------------
      CONTAINS
      SUBROUTINE set_inp(&
16
     &                   infh,nline,xl_buffer,bfh,buffer,l_hyb,&
17 18
     &                   atoms,sym,cell,title,idlist,&
     &                   input,vacuum,noco,&
19
     &                   atomTypeSpecies,speciesRepAtomType,numSpecies,&
20 21
     &                   a1,a2,a3)

22
      USE iso_c_binding
23
      USE m_types
24
      USE m_chkmt
25
      USE m_constants
26 27 28
      USE m_atominput
      USE m_lapwinput
      USE m_rwinp
29 30
      USE m_winpXML
      USE m_juDFT_init
31
      USE m_kpoints
32
      USE m_inv3
33
      USE m_types_xcpot_inbuild
34

35 36 37 38 39 40 41 42
      IMPLICIT NONE
      TYPE(t_input),INTENT(INOUT)    :: input
      TYPE(t_vacuum),INTENT(INOUT)   :: vacuum
      TYPE(t_noco),INTENT(INOUT)     :: noco
      TYPE(t_sym),INTENT(INOUT)      :: sym
      TYPE(t_cell),INTENT(INOUT)     :: cell
      TYPE(t_atoms),INTENT(INOUT)    :: atoms

43
      INTEGER, INTENT (IN) :: infh,xl_buffer,bfh,numSpecies
44
      INTEGER, INTENT (INOUT) :: nline
45 46
      INTEGER, INTENT (IN) :: atomTypeSpecies(atoms%ntype)
      INTEGER, INTENT (IN) :: speciesRepAtomType(atoms%nat)
47 48 49
      CHARACTER(len=xl_buffer) :: buffer
      LOGICAL, INTENT (IN) :: l_hyb  
      REAL,    INTENT (IN) :: idlist(:)
50
      REAL,    INTENT (INOUT) :: a1(3),a2(3),a3(3)
51 52
      CHARACTER(len=80), INTENT (IN) :: title
 
53 54
      INTEGER nel,i,j, nkptOld
      REAL    kmax,dtild,dvac1,n1,n2,gam,kmax0,dtild0,dvac0,sumWeight
55
      REAL    recVecLength, kPointDen(3)
56
      LOGICAL l_test,l_gga,l_exists, l_explicit, l_kpts
57
      REAL     dx0(atoms%ntype), rmtTemp(atoms%ntype)
58
      REAL     a1Temp(3),a2Temp(3),a3Temp(3) 
59 60
      INTEGER  div(3)
      INTEGER jri0(atoms%ntype),lmax0(atoms%ntype),nlo0(atoms%ntype),llo0(atoms%nlod,atoms%ntype)
61 62 63
      CHARACTER(len=1)  :: ch_rw
      CHARACTER(len=4)  :: namex
      CHARACTER(len=3)  :: noel(atoms%ntype)
64
      CHARACTER(len=12) :: relcor
65 66 67
      CHARACTER(len=3)  :: latnamTemp
      CHARACTER(LEN=20) :: filename
      INTEGER  nu,iofile
68
      INTEGER  iggachk
69
      INTEGER  n ,iostat, errorStatus
70
      REAL     scpos ,zc
71 72 73 74 75 76 77

      TYPE(t_banddos)::banddos
      TYPE(t_obsolete)::obsolete
      TYPE(t_sliceplot)::sliceplot
      TYPE(t_oneD)::oneD
      TYPE(t_stars)::stars
      TYPE(t_hybrid)::hybrid
78
      TYPE(t_xcpot_inbuild)::xcpot
79
      TYPE(t_kpts)::kpts
80
      TYPE(t_enpara)::enpara
Daniel Wortmann's avatar
Daniel Wortmann committed
81
      TYPE(t_forcetheo)::forcetheo
82 83 84 85 86 87

    !-odim
!+odim
!      REAL, PARAMETER :: eps=0.00000001
!     ..
!HF   added for HF and hybrid functionals
88
      REAL     ::  gcutm
89
      REAL     ::  taual_hyb(3,atoms%nat)
90
      INTEGER  ::  lcutm(atoms%ntype)
91 92 93 94 95 96
      INTEGER  ::  selct2(4,atoms%ntype) 
      INTEGER  ::  bands 
      LOGICAL  ::  l_gamma
      INTEGER  :: nkpt3(3)
!HF

97
      INTEGER :: xmlElectronStates(29,atoms%ntype)
98 99 100
      LOGICAL :: xmlPrintCoreStates(29,atoms%ntype)
      REAL    :: xmlCoreOccs(2,29,atoms%ntype)
      REAL    :: xmlCoreRefOccs(29)
101 102 103 104 105 106 107 108

      interface
         function dropInputSchema() bind(C, name="dropInputSchema")
            use iso_c_binding
            INTEGER(c_int) dropInputSchema
         end function dropInputSchema
      end interface

109 110
      DATA xmlCoreRefOccs /2,2,2,4,2,2,4,2,4,6,2,4,2,4,6,2,4,2,6,8,4,&
     &                     6,2,4,2,6,8,4,6/
111
      xmlElectronStates = noState_const
112 113 114
      xmlPrintCoreStates = .FALSE.
      xmlCoreOccs = 0.0

115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130
      l_test = .false.
      l_gga  = .true.
      atoms%nlod=9
      ALLOCATE(atoms%nz(atoms%ntype))
      ALLOCATE(atoms%jri(atoms%ntype))
      ALLOCATE(atoms%dx(atoms%ntype))
      ALLOCATE(atoms%lmax(atoms%ntype))
      ALLOCATE(atoms%nlo(atoms%ntype))
      ALLOCATE(atoms%llo(atoms%nlod,atoms%ntype))
      ALLOCATE(atoms%ncst(atoms%ntype))
      ALLOCATE(atoms%lnonsph(atoms%ntype))
      ALLOCATE(atoms%nflip(atoms%ntype))
      ALLOCATE(atoms%l_geo(atoms%ntype))
      ALLOCATE(atoms%lda_u(atoms%ntype))
      ALLOCATE(atoms%bmu(atoms%ntype))
      ALLOCATE(atoms%relax(3,atoms%ntype))
131
      ALLOCATE(atoms%ulo_der(atoms%nlod,atoms%ntype))
132
      
133 134 135 136 137 138
      atoms%nz(:) = NINT(atoms%zatom(:))
      DO i = 1, atoms%ntype
       noel(i) = namat_const(atoms%nz(i))
      ENDDO
      atoms%rmt(:) = 999.9
      atoms%pos(:,:) = matmul( cell%amat , atoms%taual(:,:) )
139
      atoms%ulo_der = 0
140 141
      ch_rw = 'w'
      sym%namgrp= 'any ' 
142
      banddos%dos   = .false. ; banddos%l_mcd = .false. ; input%secvar = .false.
143 144 145
      input%vchk = .false. ; input%cdinf = .false. 
      input%l_bmt= .false. ; input%eonly  = .false.
      input%gauss= .false. ; input%tria  = .false. 
146
      sliceplot%slice= .false. ;  input%swsp  = .false.
147 148 149 150
      input%lflip= .false. ; banddos%vacdos= .false. ; input%integ = .false.
      sliceplot%iplot= .false. ; input%score = .false. ; sliceplot%plpot = .false.
      input%pallst = .false. ; obsolete%lwb = .false. ; vacuum%starcoeff = .false.
      input%strho  = .false.  ; input%l_f = .false. ; atoms%l_geo(:) = .true.
151
      noco%l_noco = noco%l_ss ;   input%jspins = 1
152
      input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05 ; input%minDistance = 0.0
153
      input%spinf = 2.0 ; obsolete%lepr = 0 ; input%coretail_lmax = 0
154
      sliceplot%kk = 0 ; sliceplot%nnne = 0  ; vacuum%nstars = 0 ; vacuum%nstm = 0 
155 156
      input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
      ALLOCATE(vacuum%izlay(vacuum%layerd,2))
157 158
      banddos%ndir = 0 ; vacuum%layers = 0 ; atoms%nflip(:) = 1 ; vacuum%izlay(:,:) = 0
      banddos%e_mcd_lo = -10.0 ; banddos%e_mcd_up = 0.0
159 160 161
      atoms%lda_u%l = -1 ; atoms%relax(1:2,:) = 1 ; atoms%relax(:,:) = 1
      input%epsdisp = 0.00001 ; input%epsforce = 0.00001 ; input%xa = 2.0 ; input%thetad = 330.0
      sliceplot%e1s = 0.0 ; sliceplot%e2s = 0.0 ; banddos%e1_dos = 0.5 ; banddos%e2_dos = -0.5 ; input%tkb = 0.001
162 163
      banddos%sig_dos = 0.015 ; vacuum%tworkf = 0.0 ; input%scaleCell = 1.0 ; scpos = 1.0
      input%scaleA1 = 1.0 ; input%scaleA2 = 1.0 ; input%scaleC = 1.0
164
      zc = 0.0 ; vacuum%locx(:) = 0.0 ;  vacuum%locy(:) = 0.0
165
      kpts%numSpecialPoints = 0
166
      input%ldauLinMix = .FALSE. ; input%ldauMixParam = 0.05 ; input%ldauSpinf = 1.0
167
      input%l_wann = .FALSE.
168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195

!+odim
      oneD%odd%mb = 0 ; oneD%odd%M = 0 ; oneD%odd%m_cyl = 0 ; oneD%odd%chi = 0 ; oneD%odd%rot = 0
      oneD%odd%k3 = 0 ; oneD%odd%n2d= 0 ; oneD%odd%nq2 = 0 ; oneD%odd%nn2d = 0 
      oneD%odd%nop = 0 ; oneD%odd%kimax2 = 0 ; oneD%odd%nat = 0
      oneD%odd%invs = .false. ; oneD%odd%zrfs = .false. ; oneD%odd%d1 = .false.
!-odim
! check for magnetism
      atoms%bmu(:) = 0.0
      DO n = 1, atoms%ntype
        IF (atoms%nz(n).EQ.24) atoms%bmu(n) = 1.0  ! Cr - Ni
        IF (atoms%nz(n).EQ.25) atoms%bmu(n) = 3.5
        IF (atoms%nz(n).EQ.26) atoms%bmu(n) = 2.2
        IF (atoms%nz(n).EQ.27) atoms%bmu(n) = 1.6
        IF (atoms%nz(n).EQ.28) atoms%bmu(n) = 1.1
        IF (atoms%nz(n).EQ.59) atoms%bmu(n) = 2.1  ! Pr - Tm
        IF (atoms%nz(n).EQ.60) atoms%bmu(n) = 3.1
        IF (atoms%nz(n).EQ.61) atoms%bmu(n) = 4.1
        IF (atoms%nz(n).EQ.62) atoms%bmu(n) = 5.1
        IF (atoms%nz(n).EQ.63) atoms%bmu(n) = 7.1
        IF (atoms%nz(n).EQ.64) atoms%bmu(n) = 7.1 
        IF (atoms%nz(n).EQ.65) atoms%bmu(n) = 6.1
        IF (atoms%nz(n).EQ.66) atoms%bmu(n) = 5.1
        IF (atoms%nz(n).EQ.67) atoms%bmu(n) = 4.1
        IF (atoms%nz(n).EQ.68) atoms%bmu(n) = 3.1
        IF (atoms%nz(n).EQ.69) atoms%bmu(n) = 2.1
      ENDDO

Daniel Wortmann's avatar
Daniel Wortmann committed
196
      input%delgau = input%tkb ; atoms%ntype = atoms%ntype ; atoms%nat = atoms%nat
197 198
      DO i = 1, 10
        j = (i-1) * 8 + 1
199
        input%comment(i) = title(j:j+7)
200 201 202 203 204 205 206 207 208 209 210 211
      ENDDO 
      IF (noco%l_noco) input%jspins = 2
       
      a1(:) = cell%amat(:,1) ; a2(:) = cell%amat(:,2) ; a3(:) = cell%amat(:,3) 

      CALL chkmt(&
     &           atoms,input,vacuum,cell,oneD,&
     &           l_gga,noel,l_test,&
     &           kmax,dtild,vacuum%dvac,atoms%lmax,atoms%jri,atoms%rmt,atoms%dx)

! --> read in (possibly) atomic info

212 213 214
      stars%gmax = 3.0 * kmax ; xcpot%gmaxxc = 2.5 * kmax ; input%rkmax = kmax
      atoms%lnonsph(:) = min( max( (atoms%lmax(:)-2),3 ), 8 )

215
      CALL atom_input(&
216
     &                infh,xl_buffer,bfh,buffer,&
217
     &                input,idlist,xmlCoreRefOccs,&
218
     &                nline,&
219
     &                xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
220
     &                atomTypeSpecies,numSpecies,&
221
     &                nel,atoms,enpara)
222

223 224 225 226 227 228 229 230 231 232 233 234
      DO n = 1, atoms%ntype
         IF (atoms%lnonsph(n).GT.atoms%lmax(n)) THEN
            WRITE(*,'(a20,i5,a25,i3,a4,i3,a1)')& 
               'NOTE: For atom type ', n,' lnonsph is reduced from ',& 
               atoms%lnonsph(n),' to ', atoms%lmax(n), '.'
            WRITE(6,'(a20,i5,a25,i3,a4,i3,a1)')&
               'NOTE: For atom type ', n, ' lnonsph is reduced from ',& 
               atoms%lnonsph(n),' to ', atoms%lmax(n), '.'
            atoms%lnonsph(n) = atoms%lmax(n)
         END IF
      END DO

235
      input%zelec = nel
236

237 238
! --> check once more
      rmtTemp = 999.0
239 240 241 242
      l_test = .true.
      CALL chkmt(&
     &           atoms,input,vacuum,cell,oneD,&
     &           l_gga,noel,l_test,&
243
     &           kmax0,dtild0,dvac0,lmax0,jri0,rmtTemp,dx0)
244 245 246 247 248 249 250 251 252 253

      IF ( ANY(atoms%nlo(:).NE.0) ) THEN
        input%ellow = -1.8
      ELSE
        input%ellow = -0.8  
      ENDIF
      IF (input%film) THEN
         input%elup = 0.5
      ELSE
         input%elup = 1.0
254
      ENDIF 
255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297

      IF (.not.input%film) THEN
         vacuum%dvac = a3(3) ; dtild = vacuum%dvac
      ENDIF
      IF ( (abs(a1(3)).GT.eps).OR.(abs(a2(3)).GT.eps).OR.&
     &     (abs(a3(1)).GT.eps).OR.(abs(a3(2)).GT.eps) ) THEN          
        cell%latnam = 'any'
      ELSE
        IF ( (abs(a1(2)).LT.eps).AND.(abs(a2(1)).LT.eps) ) THEN
          IF (abs(a1(1)-a2(2)).LT.eps) THEN
            cell%latnam = 'squ'
          ELSE
            cell%latnam = 'p-r'
          ENDIF
        ELSE
          n1 = sqrt(a1(1)**2 + a1(2)**2); n2 = sqrt(a2(1)**2 + a2(2)**2)
          IF (abs(n1-n2).LT.eps) THEN
            gam = ( a1(1)*a2(1) + a1(2)*a2(2) ) / (n1 * n2)
            gam = 57.295779512*acos(gam)
            IF (abs(gam-60.).LT.eps) THEN
               cell%latnam = 'hex'
               a1(2) = n1 * 0.5
               a1(1) = a1(2) * sqrt(3.0)
            ELSEIF (abs(gam-120.).LT.eps) THEN
               cell%latnam = 'hx3'
               a1(1) = n1 * 0.5
               a1(2) = a1(1) * sqrt(3.0)
            ELSE
               cell%latnam = 'c-r'
               gam = 0.5 * gam / 57.295779512
               a1(1) =  n1 * cos(gam)
               a1(2) = -n1 * sin(gam)
            ENDIF
            a2(1) =   a1(1)
            a2(2) = - a1(2)
          ELSE
            cell%latnam = 'obl'
          ENDIF
        ENDIF
      ENDIF

!HF   added for HF and hybrid functionals
      gcutm       = input%rkmax - 0.5
298
      hybrid%tolerance1   = 1e-4
299 300 301 302 303 304
      taual_hyb   = atoms%taual
      lcutm       = 4
      selct2(1,:) = 4
      selct2(2,:) = 0
      selct2(3,:) = 4
      selct2(4,:) = 2
Daniel Wortmann's avatar
Daniel Wortmann committed
305
      ALLOCATE(hybrid%lcutwf(atoms%ntype))
306 307
      ALLOCATE(hybrid%lcutm1(atoms%ntype))
      ALLOCATE(hybrid%select1(4,atoms%ntype))
308 309 310
      hybrid%lcutwf      = atoms%lmax - atoms%lmax / 10
      hybrid%ewaldlambda = 3
      hybrid%lexp        = 16
311 312 313 314 315
      hybrid%lcutm1 = 4
      hybrid%select1(1,:) = 4
      hybrid%select1(2,:) = 0
      hybrid%select1(3,:) = 4
      hybrid%select1(4,:) = 2
316 317
      bands       = max( nint(input%zelec)*10, 60 )
      nkpt3       = (/ 4, 4, 4 /)
318
      l_gamma     = .false.
319 320 321 322
      IF ( l_hyb ) THEN
        input%ellow = input%ellow -  2.0
        input%elup  = input%elup  + 10.0
        input%gw_neigd = bands
323
        l_gamma = .true.
324 325 326 327 328 329
      ELSE
        input%gw_neigd = 0
      END IF
!HF

! rounding
330 331 332 333 334
      atoms%rmt(:) = real(NINT( atoms%rmt(:) * 100 ) / 100.)
      atoms%dx(:)   = real(NINT( atoms%dx(:)   * 1000) / 1000.)
      stars%gmax    = real(NINT( stars%gmax    * 10  ) / 10.)
      input%rkmax  = real(NINT( input%rkmax  * 10  ) / 10.)
      xcpot%gmaxxc  = real(NINT( xcpot%gmaxxc  * 10  ) / 10.)
335
      gcutm   = real(INT( gcutm   * 10  ) / 10.)
336
      hybrid%gcutm1 = gcutm
337
      IF (input%film) THEN
338 339
       vacuum%dvac = real(NINT(vacuum%dvac*100)/100.)
       dtild = real(NINT(dtild*100)/100.)
340 341 342 343 344
      ENDIF
!
! read some lapw input
!
      CALL lapw_input(&
345
     &                infh,nline,xl_buffer,bfh,buffer,&
346
     &                input%jspins,input%kcrel,obsolete%ndvgrd,kpts%nkpt,div,kpts%kPointDensity,&
347
     &                input%frcor,input%ctail,obsolete%chng,input%tria,input%rkmax,stars%gmax,xcpot%gmaxxc,&
348
     &                vacuum%dvac,dtild,input%tkb,namex,relcor)
349 350

      stars%gmaxInit = stars%gmax
351 352 353
!
      IF (input%film) atoms%taual(3,:) = atoms%taual(3,:) * a3(3) / dtild

354
      INQUIRE(file="inp",exist=l_exists)
355
      IF (l_exists) THEN
356
         CALL juDFT_error("inp-file exists. Cannot write another input file in this directory.",calledby="set_inp")
357
      ENDIF
358 359 360 361 362
      INQUIRE(file="inp.xml",exist=l_exists)
      IF (l_exists) THEN
         CALL juDFT_error("inp.xml-file exists. Cannot write another input file in this directory.",calledby="set_inp")
      ENDIF

363 364
      nu = 8 
      input%gw = 0
365

366 367 368
      IF (kpts%nkpt == 0) THEN     ! set some defaults for the k-points
        IF (input%film) THEN
          cell%area = cell%omtil / vacuum%dvac
369
          kpts%nkpt = MAX(nint((3600/cell%area)/sym%nop2),1)
370
        ELSE
371
          kpts%nkpt = MAX(nint((216000/cell%omtil)/sym%nop),1)
372 373
        ENDIF
      ENDIF
374

375
      kpts%specificationType = 0
376 377 378 379
      IF((ANY(div(:).NE.0)).AND.(ANY(kpts%kPointDensity(:).NE.0.0))) THEN
         CALL juDFT_error('Double specification of k point set', calledby = 'set_inp')
      END IF
      IF (ANY(div(:).NE.0)) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
380
         kpts%specificationType = 2
381 382 383 384 385
      ELSE IF (ANY(kpts%kPointDensity(:).NE.0.0)) THEN
         kpts%specificationType = 4
      ELSE
         kpts%specificationType = 1
      END IF
386
      l_kpts = .FALSE.
Daniel Wortmann's avatar
Daniel Wortmann committed
387 388 389 390 391 392

      IF(TRIM(ADJUSTL(sym%namgrp)).EQ.'any') THEN
         sym%symSpecType = 1
      ELSE
         sym%symSpecType = 2
      END IF
393

394
      ! set vacuum%nvac
395 396 397 398
      vacuum%nvac = 2
      IF (sym%zrfs.OR.sym%invs) vacuum%nvac = 1
      IF (oneD%odd%d1) vacuum%nvac = 1
      
399
      ! Set defaults for noco  types
400 401
      ALLOCATE(noco%l_relax(atoms%ntype),noco%b_con(2,atoms%ntype))
      ALLOCATE(noco%alphInit(atoms%ntype),noco%alph(atoms%ntype),noco%beta(atoms%ntype))
402
   
403
      IF (noco%l_ss) input%ctail = .FALSE.
404 405 406 407 408 409 410 411 412 413 414
      noco%l_mperp = .FALSE.
      noco%l_constr = .FALSE.
      noco%mix_b = 0.0
      noco%qss = 0.0

      noco%l_relax(:) = .FALSE.
      noco%alphInit(:) = 0.0
      noco%alph(:) = 0.0
      noco%beta(:) = 0.0
      noco%b_con(:,:) = 0.0

415
     
416 417 418 419 420 421 422
      CALL inv3(cell%amat,cell%bmat,cell%omtil)
      cell%bmat=tpi_const*cell%bmat
      kpts%nkpt3(:) = div(:)

      IF (kpts%specificationType.EQ.4) THEN
         DO i = 1, 3
            IF (kpts%kPointDensity(i).LE.0.0) THEN
423
               CALL juDFT_error('Error: Nonpositive kpointDensity provided', calledby = 'set_inp')
424 425 426 427 428 429
            END IF
            recVecLength = SQRT(cell%bmat(i,1)**2 + cell%bmat(i,2)**2 + cell%bmat(i,3)**2)
            kpts%nkpt3(i) = CEILING(kpts%kPointDensity(i) * recVecLength)
         END DO
         kpts%nkpt = kpts%nkpt3(1) * kpts%nkpt3(2) * kpts%nkpt3(3)
      END IF
430

431
      IF(.NOT.juDFT_was_argument("-old")) THEN
432 433 434
         nkptOld = kpts%nkpt
         latnamTemp = cell%latnam

435 436
         l_explicit = juDFT_was_argument("-explicit")

437 438 439
         a1Temp(:) = a1(:)
         a2Temp(:) = a2(:)
         a3Temp(:) = a3(:)
440

441
         IF(l_explicit) THEN
442 443
            ! kpts generation
            kpts%l_gamma = l_gamma
Daniel Wortmann's avatar
Daniel Wortmann committed
444
            sym%symSpecType = 3
445

446
            CALL kpoints(oneD,sym,cell,input,noco,banddos,kpts,l_kpts)
447

448 449
            kpts%specificationType = 3

450 451
            !set latnam to any
            cell%latnam = 'any'
452 453 454 455

            a1Temp(:) = cell%amat(:,1)
            a2Temp(:) = cell%amat(:,2)
            a3Temp(:) = cell%amat(:,3)
456 457
         END IF

458 459 460 461 462
         errorStatus = 0
         errorStatus = dropInputSchema()
         IF(errorStatus.NE.0) THEN
            STOP 'Error: Cannot print out FleurInputSchema.xsd'
         END IF
463
         filename = 'inp.xml'
464

465
         CALL w_inpXML(&
466
     &                 atoms,obsolete,vacuum,input,stars,sliceplot,forcetheo,banddos,&
467
     &                 cell,sym,xcpot,noco,oneD,hybrid,kpts,div,l_gamma,&
468
     &                 noel,namex,relcor,a1Temp,a2Temp,a3Temp,dtild,input%comment,&
469
     &                 xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
470
     &                 atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,&
471
     &                 l_explicit,numSpecies,enpara)
472

473 474
         IF(juDFT_was_argument("-explicit")) THEN
            sumWeight = 0.0
475 476
            WRITE(6,*) ''
            WRITE(6,'(a,(a3,i10))') 'k-point count:','', kpts%nkpt
477
            DO i = 1, kpts%nkpt
Daniel Wortmann's avatar
Daniel Wortmann committed
478
               sumWeight = sumWeight + kpts%wtkpt(i)
479 480
            END DO
            DO i = 1, kpts%nkpt
Daniel Wortmann's avatar
Daniel Wortmann committed
481 482
               kpts%wtkpt(i) = kpts%wtkpt(i) / sumWeight
               kpts%wtkpt(i) = kpts%wtkpt(i)
483 484 485
            END DO
         END IF

486 487 488 489
         kpts%nkpt = nkptOld
         cell%latnam = latnamTemp
      END IF !xml output

490
      DEALLOCATE (noco%l_relax,noco%b_con,noco%alphInit,noco%alph,noco%beta)
491
      DEALLOCATE (atoms%ulo_der)
492

493 494 495 496 497 498 499 500 501 502 503 504 505
      IF (ANY(kpts%nkpt3(:).NE.0)) THEN
         DO i = 1, 3
            recVecLength = SQRT(cell%bmat(i,1)**2 + cell%bmat(i,2)**2 + cell%bmat(i,3)**2)
            kPointDen(i) = kpts%nkpt3(i) / recVecLength
         END DO
         WRITE(6,*) ''
         WRITE(6,'(a,3(a4,i10))')   'k-point mesh:'   , '', kpts%nkpt3(1),'', kpts%nkpt3(2),'', kpts%nkpt3(3)
         WRITE(6,'(a,3(a4,f10.6))') 'k-point density:', '', kPointDen(1),'', kPointDen(2),'', kPointDen(3)
         WRITE(6,*) ''
      END IF

      CLOSE (6)

506 507 508
      IF (atoms%ntype.GT.999) THEN
         WRITE(*,*) 'More than 999 atom types -> no conventional inp file generated!'
         WRITE(*,*) 'Use inp.xml file instead!'
509
      ELSE IF (juDFT_was_argument("-old")) THEN
510 511 512 513
         IF (kpts%specificationType.EQ.4) THEN
            CALL juDFT_error('No k point set specification by density supported for old inp file',&
                             calledby = 'set_inp')
         END IF
514 515
         CALL rw_inp(&
     &               ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
516
     &               cell,sym,xcpot,noco,oneD,hybrid,kpts,&
517
     &               noel,namex,relcor,a1,a2,a3,dtild,input%comment)
518

519 520 521

         iofile = 6
         OPEN (iofile,file='inp',form='formatted',status='old',position='append')
522
      
523 524 525 526 527 528 529 530 531
         IF( l_hyb ) THEN
            WRITE (iofile,FMT=9999) product(nkpt3),nkpt3,l_gamma 
         ELSE IF( (div(1) == 0).OR.(div(2) == 0) ) THEN 
            WRITE (iofile,'(a5,i5)') 'nkpt=',kpts%nkpt
         ELSE
            WRITE (iofile,'(a5,i5,3(a4,i2))') 'nkpt=',kpts%nkpt,',nx=',div(1),',ny=',div(2),',nz=',div(3)
         ENDIF

         CLOSE (iofile)
532

533 534
      END IF
      iofile = 6
535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551

!HF   create hybrid functional input file
      IF ( l_hyb ) THEN
        OPEN (iofile,file='inp_hyb',form='formatted',status='new',&
     &        iostat=iostat)
        IF (iostat /= 0) THEN
          STOP &
     &      'Cannot create new file "inp_hyb". Maybe it already exists?'
        ENDIF

        ! Changes for hybrid functionals
        input%strho = .false. ; input%isec1 = 999
        namex = 'hse '
        input%frcor = .true. ; input%ctail = .false. ; atoms%l_geo = .false.
        input%itmax = 15 ; input%maxiter = 25 ; input%imix  = 17
      CALL rw_inp(&
     &            ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
552
     &                  cell,sym,xcpot,noco,oneD,hybrid,kpts,&
553
     &                  noel,namex,relcor,a1,a2,a3,dtild,input%comment)
554 555 556 557 558 559

        IF ( ALL(div /= 0) ) nkpt3 = div
        WRITE (iofile,FMT=9999) product(nkpt3),nkpt3,l_gamma
9999    FORMAT ( 'nkpt=',i5,',nx=',i2,',ny=',i2,',nz=',i2,',gamma=',l1)
        CLOSE (iofile)
      END IF ! l_hyb
560

Daniel Wortmann's avatar
Daniel Wortmann committed
561
      DEALLOCATE(hybrid%lcutwf)
562 563 564
!HF
      END SUBROUTINE set_inp
      END MODULE m_setinp