set_inp.f90 19.9 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 35
      USE m_juDFT_init
      USE m_julia
      USE m_kptgen_hybrid
      USE m_od_kptsgen
      USE m_inv3

36 37 38 39 40 41 42 43
      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

44
      INTEGER, INTENT (IN) :: infh,xl_buffer,bfh
45
      INTEGER, INTENT (INOUT) :: nline
46 47
      INTEGER, INTENT (IN) :: atomTypeSpecies(atoms%ntype)
      INTEGER, INTENT (IN) :: speciesRepAtomType(atoms%nat)
48 49 50
      CHARACTER(len=xl_buffer) :: buffer
      LOGICAL, INTENT (IN) :: l_hyb  
      REAL,    INTENT (IN) :: idlist(:)
51
      REAL,    INTENT (INOUT) :: a1(3),a2(3),a3(3)
52 53
      CHARACTER(len=80), INTENT (IN) :: title
 
54 55
      INTEGER nel,i,j, nkptOld
      REAL    kmax,dtild,dvac1,n1,n2,gam,kmax0,dtild0,dvac0,sumWeight
56
      LOGICAL l_test,l_gga,l_exists, l_explicit
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, numSpecies
70
      REAL    scale,scpos ,zc
71 72 73 74 75 76 77 78 79 80

      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
81
      TYPE(t_enpara)::enpara
82 83 84 85 86 87 88 89 90 91 92 93 94 95 96

    !-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

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))
132 133 134 135 136 137 138 139
      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(:,:) )
140
      atoms%ulo_der = 0
141 142 143 144
      ch_rw = 'w'
      sym%namgrp= 'any ' 
      banddos%dos   = .false. ; input%secvar = .false.
      input%vchk = .false. ; input%cdinf = .false. 
145 146
      obsolete%pot8 = .false. 
      obsolete%l_u2f= .false. ; obsolete%l_f2u = .false. 
147 148 149 150 151 152 153 154
      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
155
      input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05 ; input%minDistance = 0.0
156
      input%spinf = 2.0 ; obsolete%lepr = 0 ; input%coretail_lmax = 0
157
      sliceplot%kk = 0 ; sliceplot%nnne = 0  ; vacuum%nstars = 0 ; vacuum%nstm = 0 
158 159
      input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
      ALLOCATE(vacuum%izlay(vacuum%layerd,2))
160 161 162 163 164
      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 
165
      zc = 0.0 ; vacuum%locx(:) = 0.0 ;  vacuum%locy(:) = 0.0
166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193

!+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
194
      input%delgau = input%tkb ; atoms%ntype = atoms%ntype ; atoms%nat = atoms%nat
195 196
      DO i = 1, 10
        j = (i-1) * 8 + 1
197
        input%comment(i) = title(j:j+7)
198 199 200 201 202 203 204 205 206 207 208 209
      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

210 211 212
      stars%gmax = 3.0 * kmax ; xcpot%gmaxxc = 2.5 * kmax ; input%rkmax = kmax
      atoms%lnonsph(:) = min( max( (atoms%lmax(:)-2),3 ), 8 )

213
      CALL atom_input(&
214
     &                infh,xl_buffer,bfh,buffer,&
215
     &                input,idlist,xmlCoreRefOccs,&
216
     &                nline,&
217
     &                xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
218
     &                nel,atoms,enpara)
219

220 221 222 223 224 225 226 227 228 229 230 231
      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

232
      input%zelec = nel
233

234 235
! --> check once more
      rmtTemp = 999.0
236 237 238 239
      l_test = .true.
      CALL chkmt(&
     &           atoms,input,vacuum,cell,oneD,&
     &           l_gga,noel,l_test,&
240
     &           kmax0,dtild0,dvac0,lmax0,jri0,rmtTemp,dx0)
241 242 243 244 245 246 247 248 249 250

      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
251
      ENDIF 
252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307

      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
Daniel Wortmann's avatar
Daniel Wortmann committed
308
      ALLOCATE(hybrid%lcutm2(atoms%ntype),hybrid%lcutwf(atoms%ntype))
309 310 311 312 313 314 315
      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 /)
316
      l_gamma     = .false.
317 318 319 320
      IF ( l_hyb ) THEN
        input%ellow = input%ellow -  2.0
        input%elup  = input%elup  + 10.0
        input%gw_neigd = bands
321
        l_gamma = .true.
322 323 324 325 326 327
      ELSE
        input%gw_neigd = 0
      END IF
!HF

! rounding
328 329 330 331 332
      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.)
333
      gcutm   = real(INT( gcutm   * 10  ) / 10.)
334
      hybrid%gcutm2  = real(NINT( hybrid%gcutm2  * 10  ) / 10.)
335
      IF (input%film) THEN
336 337
       vacuum%dvac = real(NINT(vacuum%dvac*100)/100.)
       dtild = real(NINT(dtild*100)/100.)
338 339 340 341 342
      ENDIF
!
! read some lapw input
!
      CALL lapw_input(&
343
     &                infh,nline,xl_buffer,bfh,buffer,&
344 345 346 347 348 349 350
     &                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)
351
      INQUIRE(file="inp",exist=l_exists)
352
      IF (l_exists) THEN
353
         CALL juDFT_error("inp-file exists. Cannot write another input file in this directory.",calledby="set_inp")
354
      ENDIF
355 356 357 358 359
      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

360 361
      nu = 8 
      input%gw = 0
362

363 364 365
      IF (kpts%nkpt == 0) THEN     ! set some defaults for the k-points
        IF (input%film) THEN
          cell%area = cell%omtil / vacuum%dvac
366
          kpts%nkpt = MAX(nint((3600/cell%area)/sym%nop2),1)
367
        ELSE
368
          kpts%nkpt = MAX(nint((216000/cell%omtil)/sym%nop),1)
369 370
        ENDIF
      ENDIF
371

372
      ! set vacuum%nvac
373 374 375 376
      vacuum%nvac = 2
      IF (sym%zrfs.OR.sym%invs) vacuum%nvac = 1
      IF (oneD%odd%d1) vacuum%nvac = 1
      
377 378 379 380 381 382
      ! 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))

383
      IF (noco%l_ss) input%ctail = .FALSE.
384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406
      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

407

408
      IF(.NOT.juDFT_was_argument("-old")) THEN
409 410 411
         nkptOld = kpts%nkpt
         latnamTemp = cell%latnam

412 413
         l_explicit = juDFT_was_argument("-explicit")

414 415 416
         a1Temp(:) = a1(:)
         a2Temp(:) = a2(:)
         a3Temp(:) = a3(:)
417
         IF(l_explicit) THEN
418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446
            ! 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

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

            a1Temp(:) = cell%amat(:,1)
            a2Temp(:) = cell%amat(:,2)
            a3Temp(:) = cell%amat(:,3)
451 452
         END IF

453 454 455 456 457
         errorStatus = 0
         errorStatus = dropInputSchema()
         IF(errorStatus.NE.0) THEN
            STOP 'Error: Cannot print out FleurInputSchema.xsd'
         END IF
458
         filename = 'inp.xml'
459
         numSpecies = atoms%nat
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,scale,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
         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)
499

500 501 502

         iofile = 6
         OPEN (iofile,file='inp',form='formatted',status='old',position='append')
503
      
504 505 506 507 508 509 510 511 512
         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)
513

514 515
      END IF
      iofile = 6
516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534

!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,&
535
     &                  noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment)
536 537 538 539 540 541

        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
542 543

      DEALLOCATE(hybrid%lcutm2,hybrid%lcutwf)
544 545 546
!HF
      END SUBROUTINE set_inp
      END MODULE m_setinp