set_inp.f90 20.7 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
Daniel Wortmann's avatar
Daniel Wortmann committed
81
      TYPE(t_forcetheo)::forcetheo
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
      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
140 141 142 143 144 145 146 147 148 149 150
      ch_rw = 'w'
      sym%namgrp= 'any ' 
      banddos%dos   = .false. ; input%secvar = .false.
      input%vchk = .false. ; input%cdinf = .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.
151
      noco%l_noco = noco%l_ss ; jij%l_J = .false. ;  input%jspins = 1
152
      input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05 ; input%minDistance = 0.0
153
      input%spinf = 2.0 ; obsolete%lepr = 0 ; input%coretail_lmax = 0
154
      sliceplot%kk = 0 ; sliceplot%nnne = 0  ; vacuum%nstars = 0 ; vacuum%nstm = 0 
155 156
      input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
      ALLOCATE(vacuum%izlay(vacuum%layerd,2))
157 158 159 160
      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
161 162
      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
163
      zc = 0.0 ; vacuum%locx(:) = 0.0 ;  vacuum%locy(:) = 0.0
164
      kpts%numSpecialPoints = 0
165
      input%ldauLinMix = .FALSE. ; input%ldauMixParam = 0.05 ; input%ldauSpinf = 1.0
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
     &                atomTypeSpecies,numSpecies,&
219
     &                nel,atoms,enpara)
220

221 222 223 224 225 226 227 228 229 230 231 232
      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

233
      input%zelec = nel
234

235 236
! --> check once more
      rmtTemp = 999.0
237 238 239 240
      l_test = .true.
      CALL chkmt(&
     &           atoms,input,vacuum,cell,oneD,&
     &           l_gga,noel,l_test,&
241
     &           kmax0,dtild0,dvac0,lmax0,jri0,rmtTemp,dx0)
242 243 244 245 246 247 248 249 250 251

      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
252
      ENDIF 
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

      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
307
      ALLOCATE(hybrid%lcutwf(atoms%ntype))
308 309 310 311 312
      hybrid%lcutwf      = atoms%lmax - atoms%lmax / 10
      hybrid%ewaldlambda = 3
      hybrid%lexp        = 16
      bands       = max( nint(input%zelec)*10, 60 )
      nkpt3       = (/ 4, 4, 4 /)
313
      l_gamma     = .false.
314 315 316 317
      IF ( l_hyb ) THEN
        input%ellow = input%ellow -  2.0
        input%elup  = input%elup  + 10.0
        input%gw_neigd = bands
318
        l_gamma = .true.
319 320 321 322 323 324
      ELSE
        input%gw_neigd = 0
      END IF
!HF

! rounding
325 326 327 328 329
      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.)
330 331
      gcutm   = real(INT( gcutm   * 10  ) / 10.)
      IF (input%film) THEN
332 333
       vacuum%dvac = real(NINT(vacuum%dvac*100)/100.)
       dtild = real(NINT(dtild*100)/100.)
334 335 336 337 338
      ENDIF
!
! read some lapw input
!
      CALL lapw_input(&
339
     &                infh,nline,xl_buffer,bfh,buffer,&
340
     &                input%jspins,input%kcrel,obsolete%ndvgrd,kpts%nkpt,div,kpts%kPointDensity,&
341
     &                input%frcor,input%ctail,obsolete%chng,input%tria,input%rkmax,stars%gmax,xcpot%gmaxxc,&
342
     &                vacuum%dvac,dtild,input%tkb,namex,relcor)
343 344 345
!
      IF (input%film) atoms%taual(3,:) = atoms%taual(3,:) * a3(3) / dtild

346
      INQUIRE(file="inp",exist=l_exists)
347
      IF (l_exists) THEN
348
         CALL juDFT_error("inp-file exists. Cannot write another input file in this directory.",calledby="set_inp")
349
      ENDIF
350 351 352 353 354
      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

355 356
      nu = 8 
      input%gw = 0
357

358 359 360
      IF (kpts%nkpt == 0) THEN     ! set some defaults for the k-points
        IF (input%film) THEN
          cell%area = cell%omtil / vacuum%dvac
361
          kpts%nkpt = MAX(nint((3600/cell%area)/sym%nop2),1)
362
        ELSE
363
          kpts%nkpt = MAX(nint((216000/cell%omtil)/sym%nop),1)
364 365
        ENDIF
      ENDIF
366

367
      kpts%specificationType = 0
368 369 370 371
      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
372
         kpts%specificationType = 2
373 374 375 376 377
      ELSE IF (ANY(kpts%kPointDensity(:).NE.0.0)) THEN
         kpts%specificationType = 4
      ELSE
         kpts%specificationType = 1
      END IF
378
      l_kpts = .FALSE.
Daniel Wortmann's avatar
Daniel Wortmann committed
379 380 381 382 383 384

      IF(TRIM(ADJUSTL(sym%namgrp)).EQ.'any') THEN
         sym%symSpecType = 1
      ELSE
         sym%symSpecType = 2
      END IF
385

386
      ! set vacuum%nvac
387 388 389 390
      vacuum%nvac = 2
      IF (sym%zrfs.OR.sym%invs) vacuum%nvac = 1
      IF (oneD%odd%d1) vacuum%nvac = 1
      
391 392 393 394 395 396
      ! 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))

397
      IF (noco%l_ss) input%ctail = .FALSE.
398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419
      noco%l_mperp = .FALSE.
      noco%l_constr = .FALSE.
      Jij%l_disp = .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

420 421 422 423 424 425 426
      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
427
               CALL juDFT_error('Error: Nonpositive kpointDensity provided', calledby = 'set_inp')
428 429 430 431 432 433
            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
434

435
      IF(.NOT.juDFT_was_argument("-old")) THEN
436 437 438
         nkptOld = kpts%nkpt
         latnamTemp = cell%latnam

439 440
         l_explicit = juDFT_was_argument("-explicit")

441 442 443
         a1Temp(:) = a1(:)
         a2Temp(:) = a2(:)
         a3Temp(:) = a3(:)
444

445
         IF(l_explicit) THEN
446 447
            ! kpts generation
            kpts%l_gamma = l_gamma
Daniel Wortmann's avatar
Daniel Wortmann committed
448
            sym%symSpecType = 3
449 450

            CALL kpoints(oneD,jij,sym,cell,input,noco,banddos,kpts,l_kpts)
451

452 453
            kpts%specificationType = 3

454 455
            !set latnam to any
            cell%latnam = 'any'
456 457 458 459

            a1Temp(:) = cell%amat(:,1)
            a2Temp(:) = cell%amat(:,2)
            a3Temp(:) = cell%amat(:,3)
460 461
         END IF

462 463 464 465 466
         errorStatus = 0
         errorStatus = dropInputSchema()
         IF(errorStatus.NE.0) THEN
            STOP 'Error: Cannot print out FleurInputSchema.xsd'
         END IF
467
         filename = 'inp.xml'
468

469
         CALL w_inpXML(&
470
     &                 atoms,obsolete,vacuum,input,stars,sliceplot,forcetheo,banddos,&
471
     &                 cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,&
472
     &                 noel,namex,relcor,a1Temp,a2Temp,a3Temp,dtild,input%comment,&
473
     &                 xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
474
     &                 atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,&
475
     &                 l_explicit,numSpecies,enpara)
476

477 478
         IF(juDFT_was_argument("-explicit")) THEN
            sumWeight = 0.0
479 480
            WRITE(6,*) ''
            WRITE(6,'(a,(a3,i10))') 'k-point count:','', kpts%nkpt
481
            DO i = 1, kpts%nkpt
Daniel Wortmann's avatar
Daniel Wortmann committed
482
               sumWeight = sumWeight + kpts%wtkpt(i)
483 484
            END DO
            DO i = 1, kpts%nkpt
Daniel Wortmann's avatar
Daniel Wortmann committed
485 486
               kpts%wtkpt(i) = kpts%wtkpt(i) / sumWeight
               kpts%wtkpt(i) = kpts%wtkpt(i)
487 488 489
            END DO
         END IF

490 491 492 493
         kpts%nkpt = nkptOld
         cell%latnam = latnamTemp
      END IF !xml output

494 495
      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)
496 497
      DEALLOCATE (enpara%el0,enpara%evac0,enpara%lchange,enpara%lchg_v)
      DEALLOCATE (enpara%skiplo,enpara%ello0,enpara%llochg,enpara%enmix)
498
      DEALLOCATE (atoms%ulo_der)
499

500 501 502 503 504 505 506 507 508 509 510 511 512
      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)

513 514 515
      IF (atoms%ntype.GT.999) THEN
         WRITE(*,*) 'More than 999 atom types -> no conventional inp file generated!'
         WRITE(*,*) 'Use inp.xml file instead!'
516
      ELSE IF (juDFT_was_argument("-old")) THEN
517 518 519 520
         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
521 522 523
         CALL rw_inp(&
     &               ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
     &               cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
524
     &               noel,namex,relcor,a1,a2,a3,dtild,input%comment)
525

526 527 528

         iofile = 6
         OPEN (iofile,file='inp',form='formatted',status='old',position='append')
529
      
530 531 532 533 534 535 536 537 538
         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)
539

540 541
      END IF
      iofile = 6
542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559

!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 '
        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,&
560
     &                  noel,namex,relcor,a1,a2,a3,dtild,input%comment)
561 562 563 564 565 566

        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
567

Daniel Wortmann's avatar
Daniel Wortmann committed
568
      DEALLOCATE(hybrid%lcutwf)
569 570 571
!HF
      END SUBROUTINE set_inp
      END MODULE m_setinp