set_inp.f90 18.3 KB
Newer Older
1 2 3 4 5 6 7 8 9 10 11 12
      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(&
     &                   infh,nline,xl_buffer,buffer,l_hyb,&
     &                   atoms,sym,cell,title,idlist,&
     &                   input,vacuum,noco,&
13
     &                   atomTypeSpecies,speciesRepAtomType,&
14 15
     &                   a1,a2,a3)

16
      USE iso_c_binding
17
      USE m_chkmt
18
      USE m_constants
19 20 21
      USE m_atominput
      USE m_lapwinput
      USE m_rwinp
22
      USE m_winpXML
23
      USE m_types
24 25 26 27 28 29
      USE m_juDFT_init
      USE m_julia
      USE m_kptgen_hybrid
      USE m_od_kptsgen
      USE m_inv3

30 31 32 33 34 35 36 37 38 39
      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

      INTEGER, INTENT (IN) :: infh,xl_buffer
      INTEGER, INTENT (INOUT) :: nline
40 41
      INTEGER, INTENT (IN) :: atomTypeSpecies(atoms%ntype)
      INTEGER, INTENT (IN) :: speciesRepAtomType(atoms%nat)
42 43 44 45 46 47
      CHARACTER(len=xl_buffer) :: buffer
      LOGICAL, INTENT (IN) :: l_hyb  
      REAL,    INTENT (IN) :: idlist(:)
      REAL,    INTENT (INOUT) :: a1(3),a2(3),a3(3) 
      CHARACTER(len=80), INTENT (IN) :: title
 
48 49
      INTEGER nel,i,j, nkptOld
      REAL    kmax,dtild,dvac1,n1,n2,gam,kmax0,dtild0,dvac0,sumWeight
50
      LOGICAL l_test,l_gga,l_exists
51
      REAL     dx0(atoms%ntype), rmtTemp(atoms%ntype)
52 53 54 55 56 57
      INTEGER  div(3)
      INTEGER jri0(atoms%ntype),lmax0(atoms%ntype),nlo0(atoms%ntype),llo0(atoms%nlod,atoms%ntype)
      CHARACTER(len=1) :: ch_rw
      CHARACTER(len=4) :: namex
      CHARACTER(len=3) :: noel(atoms%ntype)
      CHARACTER(len=12) :: relcor
58
      CHARACTER(len=3) :: latnamTemp
59 60
      INTEGER  nu,iofile      
      INTEGER  iggachk
61
      INTEGER  n ,iostat, errorStatus, numSpecies
62
      REAL    scale,scpos ,zc
63
      REAL    ello0(atoms%nlod,atoms%ntype),evac0(2)
64 65 66 67 68 69 70 71 72 73

      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
74
      TYPE(t_enpara)::enpara
75 76 77 78 79 80 81 82 83 84 85 86 87 88 89

    !-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

90
      INTEGER :: xmlElectronStates(29,atoms%ntype)
91 92 93
      LOGICAL :: xmlPrintCoreStates(29,atoms%ntype)
      REAL    :: xmlCoreOccs(2,29,atoms%ntype)
      REAL    :: xmlCoreRefOccs(29)
94 95 96 97 98 99 100 101

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

102 103
      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/
104
      xmlElectronStates = noState_const
105 106 107
      xmlPrintCoreStates = .FALSE.
      xmlCoreOccs = 0.0

108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123
      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))
124
      ALLOCATE(atoms%ulo_der(atoms%nlod,atoms%ntype))
125 126 127 128 129 130 131 132
      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(:,:) )
133
      atoms%ulo_der = 0
134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149
      ch_rw = 'w'
      sym%namgrp= 'any ' 
      banddos%dos   = .false. ; input%secvar = .false.
      input%vchk = .false. ; input%cdinf = .false. 
      obsolete%pot8 = .false. ; obsolete%eig66(1) = .false. ; obsolete%eig66(2) = .true.  
      obsolete%form66 = .false. ; obsolete%l_u2f= .false. ; obsolete%l_f2u = .false. 
      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
      obsolete%lpr = 0 ; input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05 
      input%spinf = 2.0 ;   obsolete%lepr = 0
150
      sliceplot%kk = 0 ; sliceplot%nnne = 0  ; vacuum%nstars = 0 ; vacuum%nstm = 0 
151 152
      input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
      ALLOCATE(vacuum%izlay(vacuum%layerd,2))
153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190
      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 
      zc = 0.0 ; vacuum%locx(:) = 0.0 ;  vacuum%locy(:) = 0.0 

!+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
      IF ( ANY(atoms%bmu(:) > 0.0) ) input%jspins=2 

      input%delgau = input%tkb ; atoms%ntypd = atoms%ntype ; atoms%natd = atoms%nat
      DO i = 1, 10
        j = (i-1) * 8 + 1
191
        input%comment(i) = title(j:j+7)
192 193 194 195 196 197 198 199 200 201 202 203
      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

204 205 206
      stars%gmax = 3.0 * kmax ; xcpot%gmaxxc = 2.5 * kmax ; input%rkmax = kmax
      atoms%lnonsph(:) = min( max( (atoms%lmax(:)-2),3 ), 8 )

207 208 209 210 211 212 213 214 215
      ALLOCATE (enpara%el0(0:3,atoms%ntype,input%jspins))
      ALLOCATE (enpara%evac0(2,input%jspins))
      ALLOCATE (enpara%lchange(0:3,atoms%ntype,input%jspins))
      ALLOCATE (enpara%lchg_v(2,input%jspins))
      ALLOCATE (enpara%skiplo(atoms%ntype,input%jspins))
      ALLOCATE (enpara%ello0(atoms%nlod,atoms%ntype,input%jspins))
      ALLOCATE (enpara%llochg(atoms%nlod,atoms%ntype,input%jspins))
      ALLOCATE (enpara%enmix(input%jspins))

216
      CALL atom_input(&
217 218 219
     &                infh,xl_buffer,buffer,&
     &                input%jspins,input%film,idlist,xmlCoreRefOccs,&
     &                nline,&
220
     &                xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
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 
255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310

      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
      hybrid%gcutm2      = input%rkmax - 0.5
      hybrid%tolerance2  = 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
311
      ALLOCATE(hybrid%lcutm2(atoms%ntypd),hybrid%lcutwf(atoms%ntypd))
312 313 314 315 316 317 318
      hybrid%lcutm2      = 4
      hybrid%lcutwf      = atoms%lmax - atoms%lmax / 10
      hybrid%ewaldlambda = 3
      hybrid%lexp        = 16
      bands       = max( nint(input%zelec)*10, 60 )
      hybrid%bands2      = max( nint(input%zelec)*10, 60 )
      nkpt3       = (/ 4, 4, 4 /)
319
      l_gamma     = .false.
320 321 322 323
      IF ( l_hyb ) THEN
        input%ellow = input%ellow -  2.0
        input%elup  = input%elup  + 10.0
        input%gw_neigd = bands
324
        l_gamma = .true.
325 326 327 328 329 330
      ELSE
        input%gw_neigd = 0
      END IF
!HF

! rounding
331 332 333 334 335
      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.)
336
      gcutm   = real(INT( gcutm   * 10  ) / 10.)
337
      hybrid%gcutm2  = real(NINT( hybrid%gcutm2  * 10  ) / 10.)
338
      IF (input%film) THEN
339 340
       vacuum%dvac = real(NINT(vacuum%dvac*100)/100.)
       dtild = real(NINT(dtild*100)/100.)
341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361
      ENDIF
!
! read some lapw input
!
      CALL lapw_input(&
     &                infh,nline,xl_buffer,buffer,&
     &                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)
      inquire(file="inp",exist=l_exists)
      IF (l_exists) THEN
         CALL juDFT_error("Cannot overwrite existing inp-file ",calledby&
     &        ="set_inp")
      ENDIF
      
      nu = 8 
      input%gw = 0
362

363 364 365 366 367
      IF (kpts%nkpt == 0) THEN     ! set some defaults for the k-points
        IF (input%film) THEN
          cell%area = cell%omtil / vacuum%dvac
          kpts%nkpt = nint((3600/cell%area)/sym%nop2)
        ELSE
368
          kpts%nkpt = nint((216000/cell%omtil)/sym%nop)
369 370
        ENDIF
      ENDIF
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

      IF(.NOT.juDFT_was_argument("-noXML")) THEN
         nkptOld = kpts%nkpt
         latnamTemp = cell%latnam

         IF(juDFT_was_argument("-explicit")) THEN
            ! kpts generation
            CALL inv3(cell%amat,cell%bmat,cell%omtil)
            cell%bmat=tpi_const*cell%bmat
            kpts%nmop(:) = div(:)
            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!'
                  CALL kptgen_hybrid(kpts%nmop(1),kpts%nmop(2),kpts%nmop(3),&
                                     kpts%nkpt,sym%invs,noco%l_soc,sym%nop,&
                                     sym%mrot,sym%tau)
               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
            kpts%nkpts = kpts%nkpt
            ALLOCATE(kpts%wtkpt(kpts%nkpt))
            DO i = 1, kpts%nkpt
               kpts%wtkpt(i) = kpts%weight(i)
            END DO
408

409 410 411 412 413 414
            kpts%nkptd = kpts%nkpt

            !set latnam to any
            cell%latnam = 'any'
         END IF

415 416 417 418 419
         errorStatus = 0
         errorStatus = dropInputSchema()
         IF(errorStatus.NE.0) THEN
            STOP 'Error: Cannot print out FleurInputSchema.xsd'
         END IF
420
         numSpecies = atoms%nat
421 422 423
         CALL w_inpXML(&
     &                 atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
     &                 cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,&
424
     &                 noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment,&
425
     &                 xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
426
     &                 atomTypeSpecies,speciesRepAtomType,.FALSE.,numSpecies,&
427
     &                 enpara)
428

429 430 431 432 433 434 435 436 437 438 439 440
         IF(juDFT_was_argument("-explicit")) THEN
            sumWeight = 0.0
            WRITE(*,*) 'nkpt: ', kpts%nkpt
            DO i = 1, kpts%nkpt
               sumWeight = sumWeight + kpts%weight(i)
            END DO
            DO i = 1, kpts%nkpt
               kpts%weight(i) = kpts%weight(i) / sumWeight
               kpts%wtkpt(i) = kpts%weight(i)
            END DO
         END IF

441 442 443 444
         kpts%nkpt = nkptOld
         cell%latnam = latnamTemp
      END IF !xml output

445 446
      DEALLOCATE (enpara%el0,enpara%evac0,enpara%lchange,enpara%lchg_v)
      DEALLOCATE (enpara%skiplo,enpara%ello0,enpara%llochg,enpara%enmix)
447
      DEALLOCATE (atoms%ulo_der)
448

449 450 451
      CALL rw_inp(&
     &            ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
     &                  cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
452
     &                  noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment)
453 454 455 456

      iofile = 6
      OPEN (iofile,file='inp',form='formatted',status='old',position='append')
      
457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485
      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)') 'kpts%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)

!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,&
486
     &                  noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment)
487 488 489 490 491 492

        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
493 494

      DEALLOCATE(hybrid%lcutm2,hybrid%lcutwf)
495 496 497
!HF
      END SUBROUTINE set_inp
      END MODULE m_setinp