set_inp.f90 20.8 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, kPointDen(3)
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
!
      IF (input%film) atoms%taual(3,:) = atoms%taual(3,:) * a3(3) / dtild

348
      INQUIRE(file="inp",exist=l_exists)
349
      IF (l_exists) THEN
350
         CALL juDFT_error("inp-file exists. Cannot write another input file in this directory.",calledby="set_inp")
351
      ENDIF
352 353 354 355 356
      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

357 358
      nu = 8 
      input%gw = 0
359

360 361 362
      IF (kpts%nkpt == 0) THEN     ! set some defaults for the k-points
        IF (input%film) THEN
          cell%area = cell%omtil / vacuum%dvac
363
          kpts%nkpt = MAX(nint((3600/cell%area)/sym%nop2),1)
364
        ELSE
365
          kpts%nkpt = MAX(nint((216000/cell%omtil)/sym%nop),1)
366 367
        ENDIF
      ENDIF
368

369
      kpts%specificationType = 0
370 371 372 373
      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
374
         kpts%specificationType = 2
375 376 377 378 379
      ELSE IF (ANY(kpts%kPointDensity(:).NE.0.0)) THEN
         kpts%specificationType = 4
      ELSE
         kpts%specificationType = 1
      END IF
380
      l_kpts = .FALSE.
Daniel Wortmann's avatar
Daniel Wortmann committed
381 382 383 384 385 386

      IF(TRIM(ADJUSTL(sym%namgrp)).EQ.'any') THEN
         sym%symSpecType = 1
      ELSE
         sym%symSpecType = 2
      END IF
387

388
      ! set vacuum%nvac
389 390 391 392
      vacuum%nvac = 2
      IF (sym%zrfs.OR.sym%invs) vacuum%nvac = 1
      IF (oneD%odd%d1) vacuum%nvac = 1
      
393 394 395 396 397 398
      ! 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))

399
      IF (noco%l_ss) input%ctail = .FALSE.
400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422
      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

423 424 425 426 427 428 429
      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
430
               CALL juDFT_error('Error: Nonpositive kpointDensity provided', calledby = 'set_inp')
431 432 433 434 435 436
            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
437

438
      IF(.NOT.juDFT_was_argument("-old")) THEN
439 440 441
         nkptOld = kpts%nkpt
         latnamTemp = cell%latnam

442 443
         l_explicit = juDFT_was_argument("-explicit")

444 445 446
         a1Temp(:) = a1(:)
         a2Temp(:) = a2(:)
         a3Temp(:) = a3(:)
447

448
         IF(l_explicit) THEN
449 450
            ! kpts generation
            kpts%l_gamma = l_gamma
Daniel Wortmann's avatar
Daniel Wortmann committed
451
            sym%symSpecType = 3
452 453

            CALL kpoints(oneD,jij,sym,cell,input,noco,banddos,kpts,l_kpts)
454

455 456
            kpts%specificationType = 3

457 458
            !set latnam to any
            cell%latnam = 'any'
459 460 461 462

            a1Temp(:) = cell%amat(:,1)
            a2Temp(:) = cell%amat(:,2)
            a3Temp(:) = cell%amat(:,3)
463 464
         END IF

465 466 467 468 469
         errorStatus = 0
         errorStatus = dropInputSchema()
         IF(errorStatus.NE.0) THEN
            STOP 'Error: Cannot print out FleurInputSchema.xsd'
         END IF
470
         filename = 'inp.xml'
471

472 473 474
         CALL w_inpXML(&
     &                 atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
     &                 cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,&
475
     &                 noel,namex,relcor,a1Temp,a2Temp,a3Temp,dtild,input%comment,&
476
     &                 xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
477
     &                 atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,&
478
     &                 l_explicit,numSpecies,enpara)
479

480 481
         IF(juDFT_was_argument("-explicit")) THEN
            sumWeight = 0.0
482 483
            WRITE(6,*) ''
            WRITE(6,'(a,(a3,i10))') 'k-point count:','', kpts%nkpt
484
            DO i = 1, kpts%nkpt
Daniel Wortmann's avatar
Daniel Wortmann committed
485
               sumWeight = sumWeight + kpts%wtkpt(i)
486 487
            END DO
            DO i = 1, kpts%nkpt
Daniel Wortmann's avatar
Daniel Wortmann committed
488 489
               kpts%wtkpt(i) = kpts%wtkpt(i) / sumWeight
               kpts%wtkpt(i) = kpts%wtkpt(i)
490 491 492
            END DO
         END IF

493 494 495 496
         kpts%nkpt = nkptOld
         cell%latnam = latnamTemp
      END IF !xml output

497 498
      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)
499 500
      DEALLOCATE (enpara%el0,enpara%evac0,enpara%lchange,enpara%lchg_v)
      DEALLOCATE (enpara%skiplo,enpara%ello0,enpara%llochg,enpara%enmix)
501
      DEALLOCATE (atoms%ulo_der)
502

503 504 505 506 507 508 509 510 511 512 513 514 515
      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)

516 517 518
      IF (atoms%ntype.GT.999) THEN
         WRITE(*,*) 'More than 999 atom types -> no conventional inp file generated!'
         WRITE(*,*) 'Use inp.xml file instead!'
519
      ELSE IF (juDFT_was_argument("-old")) THEN
520 521 522 523
         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
524 525 526
         CALL rw_inp(&
     &               ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
     &               cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
527
     &               noel,namex,relcor,a1,a2,a3,dtild,input%comment)
528

529 530 531

         iofile = 6
         OPEN (iofile,file='inp',form='formatted',status='old',position='append')
532
      
533 534 535 536 537 538 539 540 541
         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)
542

543 544
      END IF
      iofile = 6
545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563

!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,&
564
     &                  noel,namex,relcor,a1,a2,a3,dtild,input%comment)
565 566 567 568 569 570

        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
571

Daniel Wortmann's avatar
Daniel Wortmann committed
572
      DEALLOCATE(hybrid%lcutwf)
573 574 575
!HF
      END SUBROUTINE set_inp
      END MODULE m_setinp