set_inp.f90 19.6 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,&
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 31 32 33 34
      USE m_juDFT_init
      USE m_julia
      USE m_od_kptsgen
      USE m_inv3

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
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
      LOGICAL l_test,l_gga,l_exists, l_explicit
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, numSpecies
69
      REAL    scale,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))
159 160 161 162 163
      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
      banddos%sig_dos = 0.015 ; vacuum%tworkf = 0.0 ; scale = 1.0 ; scpos = 1.0 
164
      zc = 0.0 ; vacuum%locx(:) = 0.0 ;  vacuum%locy(:) = 0.0
165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192

!+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
193
      input%delgau = input%tkb ; atoms%ntype = atoms%ntype ; atoms%nat = atoms%nat
194 195
      DO i = 1, 10
        j = (i-1) * 8 + 1
196
        input%comment(i) = title(j:j+7)
197 198 199 200 201 202 203 204 205 206 207 208
      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

209 210 211
      stars%gmax = 3.0 * kmax ; xcpot%gmaxxc = 2.5 * kmax ; input%rkmax = kmax
      atoms%lnonsph(:) = min( max( (atoms%lmax(:)-2),3 ), 8 )

212
      CALL atom_input(&
213
     &                infh,xl_buffer,bfh,buffer,&
214
     &                input,idlist,xmlCoreRefOccs,&
215
     &                nline,&
216
     &                xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
217
     &                nel,atoms,enpara)
218

219 220 221 222 223 224 225 226 227 228 229 230
      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

231
      input%zelec = nel
232

233 234
! --> check once more
      rmtTemp = 999.0
235 236 237 238
      l_test = .true.
      CALL chkmt(&
     &           atoms,input,vacuum,cell,oneD,&
     &           l_gga,noel,l_test,&
239
     &           kmax0,dtild0,dvac0,lmax0,jri0,rmtTemp,dx0)
240 241 242 243 244 245 246 247 248 249

      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
250
      ENDIF 
251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304

      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
305
      ALLOCATE(hybrid%lcutwf(atoms%ntype))
306 307 308 309 310
      hybrid%lcutwf      = atoms%lmax - atoms%lmax / 10
      hybrid%ewaldlambda = 3
      hybrid%lexp        = 16
      bands       = max( nint(input%zelec)*10, 60 )
      nkpt3       = (/ 4, 4, 4 /)
311
      l_gamma     = .false.
312 313 314 315
      IF ( l_hyb ) THEN
        input%ellow = input%ellow -  2.0
        input%elup  = input%elup  + 10.0
        input%gw_neigd = bands
316
        l_gamma = .true.
317 318 319 320 321 322
      ELSE
        input%gw_neigd = 0
      END IF
!HF

! rounding
323 324 325 326 327
      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.)
328 329
      gcutm   = real(INT( gcutm   * 10  ) / 10.)
      IF (input%film) THEN
330 331
       vacuum%dvac = real(NINT(vacuum%dvac*100)/100.)
       dtild = real(NINT(dtild*100)/100.)
332 333 334 335 336
      ENDIF
!
! read some lapw input
!
      CALL lapw_input(&
337
     &                infh,nline,xl_buffer,bfh,buffer,&
338 339 340 341 342 343 344
     &                input%jspins,input%kcrel,obsolete%ndvgrd,kpts%nkpt,div,&
     &                input%frcor,input%ctail,obsolete%chng,input%tria,input%rkmax,stars%gmax,xcpot%gmaxxc,&
     &                xcpot%igrd,vacuum%dvac,dtild,input%tkb,namex,relcor)
!
      IF (input%film) atoms%taual(3,:) = atoms%taual(3,:) * a3(3) / dtild

      CLOSE (6)
345
      INQUIRE(file="inp",exist=l_exists)
346
      IF (l_exists) THEN
347
         CALL juDFT_error("inp-file exists. Cannot write another input file in this directory.",calledby="set_inp")
348
      ENDIF
349 350 351 352 353
      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

354 355
      nu = 8 
      input%gw = 0
356

357 358 359
      IF (kpts%nkpt == 0) THEN     ! set some defaults for the k-points
        IF (input%film) THEN
          cell%area = cell%omtil / vacuum%dvac
360
          kpts%nkpt = MAX(nint((3600/cell%area)/sym%nop2),1)
361
        ELSE
362
          kpts%nkpt = MAX(nint((216000/cell%omtil)/sym%nop),1)
363 364
        ENDIF
      ENDIF
365

366
      ! set vacuum%nvac
367 368 369 370
      vacuum%nvac = 2
      IF (sym%zrfs.OR.sym%invs) vacuum%nvac = 1
      IF (oneD%odd%d1) vacuum%nvac = 1
      
371 372 373 374 375 376
      ! 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))

377
      IF (noco%l_ss) input%ctail = .FALSE.
378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400
      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

401

402
      IF(.NOT.juDFT_was_argument("-old")) THEN
403 404 405
         nkptOld = kpts%nkpt
         latnamTemp = cell%latnam

406 407
         l_explicit = juDFT_was_argument("-explicit")

408 409 410
         a1Temp(:) = a1(:)
         a2Temp(:) = a2(:)
         a3Temp(:) = a3(:)
411
         IF(l_explicit) THEN
412 413 414
            ! kpts generation
            CALL inv3(cell%amat,cell%bmat,cell%omtil)
            cell%bmat=tpi_const*cell%bmat
Daniel Wortmann's avatar
Daniel Wortmann committed
415
            kpts%nkpt3(:) = div(:)
416 417 418 419 420 421 422 423 424 425 426 427
            kpts%l_gamma = l_gamma
            IF (.NOT.oneD%odd%d1) THEN
               IF (jij%l_J) THEN
                  n1=sym%nop
                  n2=sym%nop2
                  sym%nop=1
                  sym%nop2=1
                  CALL julia(sym,cell,input,noco,banddos,kpts,.FALSE.,.TRUE.)
                  sym%nop=n1
                  sym%nop2=n2
               ELSE IF(kpts%l_gamma .and. banddos%ndir .eq. 0) THEN
                  STOP 'Error: No kpoint set generation for gamma=T yet!'
Daniel Wortmann's avatar
Daniel Wortmann committed
428 429 430
                  !CALL kptgen_hybrid(kpts%nkpt3(1),kpts%nkpt3(2),kpts%nkpt3(3),&
                  !                   kpts%nkpt,sym%invs,noco%l_soc,sym%nop,&
                  !                   sym%mrot,sym%tau)
431 432 433 434 435 436 437 438 439 440
               ELSE
                  CALL julia(sym,cell,input,noco,banddos,kpts,.FALSE.,.TRUE.)
               END IF
            ELSE
               STOP 'Error: No kpoint set generation for 1D systems yet!'
               CALL od_kptsgen (kpts%nkpt)
            END IF

            !set latnam to any
            cell%latnam = 'any'
441 442 443 444

            a1Temp(:) = cell%amat(:,1)
            a2Temp(:) = cell%amat(:,2)
            a3Temp(:) = cell%amat(:,3)
445 446
         END IF

447 448 449 450 451
         errorStatus = 0
         errorStatus = dropInputSchema()
         IF(errorStatus.NE.0) THEN
            STOP 'Error: Cannot print out FleurInputSchema.xsd'
         END IF
452
         filename = 'inp.xml'
453
         numSpecies = atoms%nat
454

455 456 457
         CALL w_inpXML(&
     &                 atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
     &                 cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,&
458
     &                 noel,namex,relcor,a1Temp,a2Temp,a3Temp,scale,dtild,input%comment,&
459
     &                 xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
460
     &                 atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,&
461
     &                 l_explicit,numSpecies,enpara)
462

463 464 465 466
         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
467
               sumWeight = sumWeight + kpts%wtkpt(i)
468 469
            END DO
            DO i = 1, kpts%nkpt
Daniel Wortmann's avatar
Daniel Wortmann committed
470 471
               kpts%wtkpt(i) = kpts%wtkpt(i) / sumWeight
               kpts%wtkpt(i) = kpts%wtkpt(i)
472 473 474
            END DO
         END IF

475 476 477 478
         kpts%nkpt = nkptOld
         cell%latnam = latnamTemp
      END IF !xml output

479 480
      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)
481 482
      DEALLOCATE (enpara%el0,enpara%evac0,enpara%lchange,enpara%lchg_v)
      DEALLOCATE (enpara%skiplo,enpara%ello0,enpara%llochg,enpara%enmix)
483
      DEALLOCATE (atoms%ulo_der)
484

485 486 487
      IF (atoms%ntype.GT.999) THEN
         WRITE(*,*) 'More than 999 atom types -> no conventional inp file generated!'
         WRITE(*,*) 'Use inp.xml file instead!'
488
      ELSE IF (juDFT_was_argument("-old")) THEN
489 490 491 492
         CALL rw_inp(&
     &               ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
     &               cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
     &               noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment)
493

494 495 496

         iofile = 6
         OPEN (iofile,file='inp',form='formatted',status='old',position='append')
497
      
498 499 500 501 502 503 504 505 506
         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)
507

508 509
      END IF
      iofile = 6
510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528

!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,&
529
     &                  noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment)
530 531 532 533 534 535

        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
536

Daniel Wortmann's avatar
Daniel Wortmann committed
537
      DEALLOCATE(hybrid%lcutwf)
538 539 540
!HF
      END SUBROUTINE set_inp
      END MODULE m_setinp