set_inp.f90 19.8 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_chkmt
24
      USE m_constants
25 26 27
      USE m_atominput
      USE m_lapwinput
      USE m_rwinp
28
      USE m_winpXML
29
      USE m_types
30
      USE m_juDFT_init
31
      USE m_kpoints
32 33
      USE m_inv3

34 35 36 37 38 39 40 41
      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

42
      INTEGER, INTENT (IN) :: infh,xl_buffer,bfh,numSpecies
43
      INTEGER, INTENT (INOUT) :: nline
44 45
      INTEGER, INTENT (IN) :: atomTypeSpecies(atoms%ntype)
      INTEGER, INTENT (IN) :: speciesRepAtomType(atoms%nat)
46 47 48
      CHARACTER(len=xl_buffer) :: buffer
      LOGICAL, INTENT (IN) :: l_hyb  
      REAL,    INTENT (IN) :: idlist(:)
49
      REAL,    INTENT (INOUT) :: a1(3),a2(3),a3(3)
50 51
      CHARACTER(len=80), INTENT (IN) :: title
 
52 53
      INTEGER nel,i,j, nkptOld
      REAL    kmax,dtild,dvac1,n1,n2,gam,kmax0,dtild0,dvac0,sumWeight
54
      REAL    recVecLength
55
      LOGICAL l_test,l_gga,l_exists, l_explicit, l_kpts
56
      REAL     dx0(atoms%ntype), rmtTemp(atoms%ntype)
57
      REAL     a1Temp(3),a2Temp(3),a3Temp(3) 
58 59
      INTEGER  div(3)
      INTEGER jri0(atoms%ntype),lmax0(atoms%ntype),nlo0(atoms%ntype),llo0(atoms%nlod,atoms%ntype)
60 61 62
      CHARACTER(len=1)  :: ch_rw
      CHARACTER(len=4)  :: namex
      CHARACTER(len=3)  :: noel(atoms%ntype)
63
      CHARACTER(len=12) :: relcor
64 65 66
      CHARACTER(len=3)  :: latnamTemp
      CHARACTER(LEN=20) :: filename
      INTEGER  nu,iofile
67
      INTEGER  iggachk
68
      INTEGER  n ,iostat, errorStatus
69
      REAL     scpos ,zc
70 71 72 73 74 75 76 77 78 79

      TYPE(t_banddos)::banddos
      TYPE(t_obsolete)::obsolete
      TYPE(t_sliceplot)::sliceplot
      TYPE(t_oneD)::oneD
      TYPE(t_jij)::Jij
      TYPE(t_stars)::stars
      TYPE(t_hybrid)::hybrid
      TYPE(t_xcpot)::xcpot
      TYPE(t_kpts)::kpts
80
      TYPE(t_enpara)::enpara
81 82 83 84 85 86 87 88 89 90 91 92 93 94 95

    !-odim
!+odim
!      REAL, PARAMETER :: eps=0.00000001
!     ..
!HF   added for HF and hybrid functionals
      REAL     ::  gcutm,tolerance
      REAL     ::  taual_hyb(3,atoms%nat)
      INTEGER  ::  selct(4,atoms%ntype),lcutm(atoms%ntype)
      INTEGER  ::  selct2(4,atoms%ntype) 
      INTEGER  ::  bands 
      LOGICAL  ::  l_gamma
      INTEGER  :: nkpt3(3)
!HF

96
      INTEGER :: xmlElectronStates(29,atoms%ntype)
97 98 99
      LOGICAL :: xmlPrintCoreStates(29,atoms%ntype)
      REAL    :: xmlCoreOccs(2,29,atoms%ntype)
      REAL    :: xmlCoreRefOccs(29)
100 101 102 103 104 105 106 107

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

108 109
      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/
110
      xmlElectronStates = noState_const
111 112 113
      xmlPrintCoreStates = .FALSE.
      xmlCoreOccs = 0.0

114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129
      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))
130
      ALLOCATE(atoms%ulo_der(atoms%nlod,atoms%ntype))
131 132 133 134 135 136 137 138
      ALLOCATE(noco%soc_opt(atoms%ntype+2))

      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
140 141 142 143
      ch_rw = 'w'
      sym%namgrp= 'any ' 
      banddos%dos   = .false. ; input%secvar = .false.
      input%vchk = .false. ; input%cdinf = .false. 
144 145
      obsolete%pot8 = .false. 
      obsolete%l_u2f= .false. ; obsolete%l_f2u = .false. 
146 147 148 149 150 151 152 153
      input%l_bmt= .false. ; input%eonly  = .false.
      input%gauss= .false. ; input%tria  = .false. 
      sliceplot%slice= .false. ; obsolete%disp  = .false. ; input%swsp  = .false.
      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.
      noco%l_noco = noco%l_ss ; jij%l_J = .false. ; noco%soc_opt(:) = .false. ; input%jspins = 1
154
      input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05 ; input%minDistance = 0.0
155
      input%spinf = 2.0 ; obsolete%lepr = 0 ; input%coretail_lmax = 0
156
      sliceplot%kk = 0 ; sliceplot%nnne = 0  ; vacuum%nstars = 0 ; vacuum%nstm = 0 
157 158
      input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
      ALLOCATE(vacuum%izlay(vacuum%layerd,2))
159 160 161 162
      banddos%ndir = 0 ; vacuum%layers = 0 ; atoms%nflip(:) = 1 ; vacuum%izlay(:,:) = 0 
      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
163 164
      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
165
      zc = 0.0 ; vacuum%locx(:) = 0.0 ;  vacuum%locy(:) = 0.0
166
      kpts%numSpecialPoints = 0
167
      input%ldauLinMix = .FALSE. ; input%ldauMixParam = 0.05 ; input%ldauSpinf = 1.0
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 
255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308

      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
      tolerance   = 1e-4
      taual_hyb   = atoms%taual
      selct(1,:)  = 4
      selct(2,:)  = 0
      selct(3,:)  = 4
      selct(4,:)  = 2
      lcutm       = 4
      selct2(1,:) = 4
      selct2(2,:) = 0
      selct2(3,:) = 4
      selct2(4,:) = 2
Daniel Wortmann's avatar
Daniel Wortmann committed
309
      ALLOCATE(hybrid%lcutwf(atoms%ntype))
310 311 312 313 314
      hybrid%lcutwf      = atoms%lmax - atoms%lmax / 10
      hybrid%ewaldlambda = 3
      hybrid%lexp        = 16
      bands       = max( nint(input%zelec)*10, 60 )
      nkpt3       = (/ 4, 4, 4 /)
315
      l_gamma     = .false.
316 317 318 319
      IF ( l_hyb ) THEN
        input%ellow = input%ellow -  2.0
        input%elup  = input%elup  + 10.0
        input%gw_neigd = bands
320
        l_gamma = .true.
321 322 323 324 325 326
      ELSE
        input%gw_neigd = 0
      END IF
!HF

! rounding
327 328 329 330 331
      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.)
332 333
      gcutm   = real(INT( gcutm   * 10  ) / 10.)
      IF (input%film) THEN
334 335
       vacuum%dvac = real(NINT(vacuum%dvac*100)/100.)
       dtild = real(NINT(dtild*100)/100.)
336 337 338 339 340
      ENDIF
!
! read some lapw input
!
      CALL lapw_input(&
341
     &                infh,nline,xl_buffer,bfh,buffer,&
342
     &                input%jspins,input%kcrel,obsolete%ndvgrd,kpts%nkpt,div,kpts%kPointDensity,&
343
     &                input%frcor,input%ctail,obsolete%chng,input%tria,input%rkmax,stars%gmax,xcpot%gmaxxc,&
344
     &                vacuum%dvac,dtild,input%tkb,namex,relcor)
345 346 347 348
!
      IF (input%film) atoms%taual(3,:) = atoms%taual(3,:) * a3(3) / dtild

      CLOSE (6)
349
      INQUIRE(file="inp",exist=l_exists)
350
      IF (l_exists) THEN
351
         CALL juDFT_error("inp-file exists. Cannot write another input file in this directory.",calledby="set_inp")
352
      ENDIF
353 354 355 356 357
      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

358 359
      nu = 8 
      input%gw = 0
360

361 362 363
      IF (kpts%nkpt == 0) THEN     ! set some defaults for the k-points
        IF (input%film) THEN
          cell%area = cell%omtil / vacuum%dvac
364
          kpts%nkpt = MAX(nint((3600/cell%area)/sym%nop2),1)
365
        ELSE
366
          kpts%nkpt = MAX(nint((216000/cell%omtil)/sym%nop),1)
367 368
        ENDIF
      ENDIF
369

370
      kpts%specificationType = 0
371 372 373 374
      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
375
         kpts%specificationType = 2
376 377 378 379 380
      ELSE IF (ANY(kpts%kPointDensity(:).NE.0.0)) THEN
         kpts%specificationType = 4
      ELSE
         kpts%specificationType = 1
      END IF
381
      l_kpts = .FALSE.
Daniel Wortmann's avatar
Daniel Wortmann committed
382 383 384 385 386 387

      IF(TRIM(ADJUSTL(sym%namgrp)).EQ.'any') THEN
         sym%symSpecType = 1
      ELSE
         sym%symSpecType = 2
      END IF
388

389
      ! set vacuum%nvac
390 391 392 393
      vacuum%nvac = 2
      IF (sym%zrfs.OR.sym%invs) vacuum%nvac = 1
      IF (oneD%odd%d1) vacuum%nvac = 1
      
394 395 396 397 398 399
      ! Set defaults for noco and Jij types
      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))
      ALLOCATE (Jij%alph1(atoms%ntype),Jij%l_magn(atoms%ntype),Jij%M(atoms%ntype))
      ALLOCATE (Jij%magtype(atoms%ntype),Jij%nmagtype(atoms%ntype))

400
      IF (noco%l_ss) input%ctail = .FALSE.
401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423
      noco%l_mperp = .FALSE.
      noco%l_constr = .FALSE.
      Jij%l_disp = .FALSE.
      input%sso_opt = .FALSE.
      noco%mix_b = 0.0
      Jij%thetaJ = 0.0
      Jij%nmagn=1
      Jij%nsh = 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

      Jij%M(:) = 0.0
      Jij%l_magn(:) = .FALSE.
      Jij%l_wr=.TRUE.
      Jij%nqptd=1
      Jij%mtypes=1
      Jij%phnd=1

424

425
      IF(.NOT.juDFT_was_argument("-old")) THEN
426 427 428
         nkptOld = kpts%nkpt
         latnamTemp = cell%latnam

429 430
         l_explicit = juDFT_was_argument("-explicit")

431 432 433
         a1Temp(:) = a1(:)
         a2Temp(:) = a2(:)
         a3Temp(:) = a3(:)
434
         IF(l_explicit) THEN
435 436 437
            ! kpts generation
            CALL inv3(cell%amat,cell%bmat,cell%omtil)
            cell%bmat=tpi_const*cell%bmat
Daniel Wortmann's avatar
Daniel Wortmann committed
438
            kpts%nkpt3(:) = div(:)
439
            kpts%l_gamma = l_gamma
Daniel Wortmann's avatar
Daniel Wortmann committed
440
            sym%symSpecType = 3
441 442

            CALL kpoints(oneD,jij,sym,cell,input,noco,banddos,kpts,l_kpts)
443

444 445
            kpts%specificationType = 3

446 447
            !set latnam to any
            cell%latnam = 'any'
448 449 450 451

            a1Temp(:) = cell%amat(:,1)
            a2Temp(:) = cell%amat(:,2)
            a3Temp(:) = cell%amat(:,3)
452 453
         END IF

454 455 456 457 458
         errorStatus = 0
         errorStatus = dropInputSchema()
         IF(errorStatus.NE.0) THEN
            STOP 'Error: Cannot print out FleurInputSchema.xsd'
         END IF
459
         filename = 'inp.xml'
460

461 462 463
         CALL w_inpXML(&
     &                 atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
     &                 cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,&
464
     &                 noel,namex,relcor,a1Temp,a2Temp,a3Temp,dtild,input%comment,&
465
     &                 xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
466
     &                 atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,&
467
     &                 l_explicit,numSpecies,enpara)
468

469 470 471 472
         IF(juDFT_was_argument("-explicit")) THEN
            sumWeight = 0.0
            WRITE(*,*) 'nkpt: ', kpts%nkpt
            DO i = 1, kpts%nkpt
Daniel Wortmann's avatar
Daniel Wortmann committed
473
               sumWeight = sumWeight + kpts%wtkpt(i)
474 475
            END DO
            DO i = 1, kpts%nkpt
Daniel Wortmann's avatar
Daniel Wortmann committed
476 477
               kpts%wtkpt(i) = kpts%wtkpt(i) / sumWeight
               kpts%wtkpt(i) = kpts%wtkpt(i)
478 479 480
            END DO
         END IF

481 482 483 484
         kpts%nkpt = nkptOld
         cell%latnam = latnamTemp
      END IF !xml output

485 486
      DEALLOCATE (noco%l_relax,noco%b_con,noco%alphInit,noco%alph,noco%beta)
      DEALLOCATE (Jij%alph1,Jij%l_magn,Jij%M,Jij%magtype,Jij%nmagtype)
487 488
      DEALLOCATE (enpara%el0,enpara%evac0,enpara%lchange,enpara%lchg_v)
      DEALLOCATE (enpara%skiplo,enpara%ello0,enpara%llochg,enpara%enmix)
489
      DEALLOCATE (atoms%ulo_der)
490

491 492 493
      IF (atoms%ntype.GT.999) THEN
         WRITE(*,*) 'More than 999 atom types -> no conventional inp file generated!'
         WRITE(*,*) 'Use inp.xml file instead!'
494
      ELSE IF (juDFT_was_argument("-old")) THEN
495 496 497 498
         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
499 500 501
         CALL rw_inp(&
     &               ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
     &               cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
502
     &               noel,namex,relcor,a1,a2,a3,dtild,input%comment)
503

504 505 506

         iofile = 6
         OPEN (iofile,file='inp',form='formatted',status='old',position='append')
507
      
508 509 510 511 512 513 514 515 516
         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)
517

518 519
      END IF
      iofile = 6
520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538

!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 '
        obsolete%pot8  = .true.
        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,&
     &                  cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
539
     &                  noel,namex,relcor,a1,a2,a3,dtild,input%comment)
540 541 542 543 544 545

        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
546

Daniel Wortmann's avatar
Daniel Wortmann committed
547
      DEALLOCATE(hybrid%lcutwf)
548 549 550
!HF
      END SUBROUTINE set_inp
      END MODULE m_setinp