rw_inp.f90 36.4 KB
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!--------------------------------------------------------------------------------
! 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.
!--------------------------------------------------------------------------------

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      MODULE m_rwinp
      use m_juDFT
      CONTAINS
      SUBROUTINE rw_inp(&
     &                  ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
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     &                  cell,sym,xcpot,noco,oneD,hybrid,kpts,&
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     &                  noel,namex,relcor,a1,a2,a3,dtild_opt,name_opt)
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!*********************************************************************
!* This subroutine reads or writes an inp - file on unit iofile      *
!* for ch_rw = 'R' read, ch_rw = 'W' write.                          *
!*                                                           Gustav  *
!*********************************************************************
      USE m_calculator
      USE m_types
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      IMPLICIT NONE
! ..
! ..   Arguments ..
      CHARACTER,INTENT(IN)          :: ch_rw

      TYPE(t_input),INTENT(INOUT)   :: input
      TYPE(t_sym),INTENT(INOUT)     :: sym
      TYPE(t_stars),INTENT(INOUT)   :: stars 
      TYPE(t_atoms),INTENT(INOUT)   :: atoms
      TYPE(t_vacuum),INTENT(INOUT)   :: vacuum
      TYPE(t_obsolete),INTENT(INOUT) :: obsolete
      TYPE(t_kpts),INTENT(INOUT)     :: kpts
      TYPE(t_oneD),INTENT(INOUT)     :: oneD
      TYPE(t_hybrid),INTENT(INOUT)   :: hybrid
      TYPE(t_cell),INTENT(INOUT)     :: cell
      TYPE(t_banddos),INTENT(INOUT)  :: banddos
      TYPE(t_sliceplot),INTENT(INOUT):: sliceplot
      TYPE(t_xcpot),INTENT(INOUT)    :: xcpot
      TYPE(t_noco),INTENT(INOUT)     :: noco
    
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      REAL,INTENT(INOUT)           :: a1(3),a2(3),a3(3)
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      CHARACTER(len=3),INTENT(OUT) :: noel(atoms%ntype)
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      CHARACTER(len=4),INTENT(OUT) :: namex 
      CHARACTER(len=12),INTENT(OUT):: relcor
      REAL,INTENT(IN),OPTIONAL     :: dtild_opt
      CHARACTER(len=8),INTENT(IN),OPTIONAL:: name_opt(10)



      CHARACTER(len=8) :: name(10)

!+lda+u
      REAL    u,j
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      INTEGER l, i_u
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      LOGICAL l_amf
      CHARACTER(len=3) ch_test
      NAMELIST /ldaU/ l,u,j,l_amf
!-lda+u
!+odim
      INTEGER MM,vM,m_cyl
      LOGICAL invs1,zrfs1
      INTEGER chi,rot
      LOGICAL d1,band
      NAMELIST /odim/ d1,MM,vM,m_cyl,chi,rot,invs1,zrfs1
!-odim
! ..
! ..  Local Variables
      REAL     ::scpos  ,zc,dtild   
      INTEGER  ::nw,idsprs
      INTEGER ieq,i,k,na,n,ilo
      REAL s3,ah,a,hs2,rest
      LOGICAL l_hyb,l_sym,ldum
      INTEGER :: ierr
! ..
!...  Local Arrays
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      CHARACTER :: helpchar(atoms%ntype)
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      CHARACTER(len=  4) :: chntype
      CHARACTER(len= 41) :: chform
      CHARACTER(len=100) :: line

!     added for HF and hybrid functionals
      REAL                  ::  aMix,omega
      INTEGER               :: idum
      CHARACTER (len=1)     ::  check

      IF (PRESENT(dtild_opt)) dtild=dtild_opt
      IF (PRESENT(name_opt)) name=name_opt

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!     Initialize variables
      l_hyb = .false.

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!---------------------------------------------------------------------
      IF (ch_rw.eq.'r') THEN
!--------------------------------------------------------------------
      OPEN (5,file='inp',form='formatted',status='old')
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      !default not read in in old inp-file
      input%qfix=2
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!
      a1(:) = 0
      a2(:) = 0
      a3(:) = 0
      

      WRITE (6,*) '-------- dump of inp-file ------------'
!
      !<-- Added possibility to define variables here

      DO
         READ (UNIT = 5,FMT = 7182,END=77,ERR=77) ch_test
         BACKSPACE(5)
         IF (ch_test   /="def") EXIT
         READ(unit = 5,FMT="(4x,a)") line
         n = INDEX(line,"=")
         IF (n == 0.OR.n>len_TRIM(line)-1) STOP&
     &        "Error in variable definitions"
         CALL ASSIGN_var(line(:n-1),evaluate(line(n+1:)))
      ENDDO

      ! check if isec1 consists of 2 or 3 digits
      READ(UNIT=5,FMT='(29x,a)') check
      BACKSPACE 5
      IF( check .eq. ',' ) THEN
        READ (UNIT=5,FMT=8000,END=99,ERR=99) &
     &                input%strho,input%film,banddos%dos,input%isec1,banddos%ndir,input%secvar
        WRITE (6,9000) input%strho,input%film,banddos%dos,input%isec1,banddos%ndir,input%secvar
 8000 FORMAT (6x,l1,6x,l1,5x,l1,7x,i2,6x,i2,8x,l1)
      ELSE
        READ (UNIT=5,FMT=8001,END=99,ERR=99) &
     &                input%strho,input%film,banddos%dos,input%isec1,banddos%ndir,input%secvar
        WRITE (6,9000) input%strho,input%film,banddos%dos,input%isec1,banddos%ndir,input%secvar
 8001 FORMAT (6x,l1,6x,l1,5x,l1,7x,i3,6x,i2,8x,l1)
      END IF

!
      READ (UNIT=5,FMT=7000,END=99,ERR=99) name
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      input%comment = name
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      WRITE (6,9010) name
 7000 FORMAT (10a8)
!
      READ (UNIT=5,FMT=7020,END=99,ERR=99)&
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     &     cell%latnam,sym%namgrp,sym%invs,sym%zrfs,sym%invs2,input%jspins,noco%l_noco
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      WRITE (6,9020)&
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     &     cell%latnam,sym%namgrp,sym%invs,sym%zrfs,sym%invs2,input%jspins,noco%l_noco
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 7020 FORMAT (a3,1x,a4,6x,l1,6x,l1,7x,l1,8x,i1,8x,l1,5x,l1)
!
      IF ((cell%latnam.EQ.'squ').OR.(cell%latnam.EQ.'hex').OR.&
     &    (cell%latnam.EQ.'c-b').OR.(cell%latnam.EQ.'hx3').OR.&
     &    (cell%latnam.EQ.'fcc').OR.(cell%latnam.EQ.'bcc')) THEN
         READ (UNIT = 5,FMT =*,iostat = ierr) a1(1)
         IF (ierr /= 0) THEN
            BACKSPACE(5)
            READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
            a1(1)      = evaluatefirst(line)
         ENDIF
         WRITE (6,9030) a1(1)
      ELSEIF ((cell%latnam.EQ.'c-r').OR.(cell%latnam.EQ.'p-r')) THEN
         READ (UNIT = 5,FMT=*,iostat=ierr) a1(1),a2(2)
         IF (ierr /= 0) THEN
            BACKSPACE(5)
            READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
            a1(1)      = evaluatefirst(line)
            a2(2)      = evaluatefirst(line)
         ENDIF
         WRITE (6,9030) a1(1),a2(2)
      ELSEIF (cell%latnam.EQ.'obl') THEN
         READ (UNIT = 5,FMT =*,iostat= ierr) a1(1),a1(2)
         IF (ierr /= 0) THEN
            BACKSPACE(5)
            READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
            a1(1)      = evaluatefirst(line)
            a1(2)      = evaluatefirst(line)
         ENDIF
         READ (UNIT = 5,FMT =*,iostat= ierr) a2(1),a2(2)
         IF (ierr /= 0) THEN
            BACKSPACE(5)
            READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
            a2(1)      = evaluatefirst(line)
            a2(2)      = evaluatefirst(line)
         ENDIF
         WRITE (6,9030) a1(1),a1(2)
         WRITE (6,9030) a2(1),a2(2)
      ELSEIF (cell%latnam.EQ.'any') THEN
          READ (UNIT=5,FMT=*,iostat= ierr) a1
          IF (ierr /= 0) THEN
             BACKSPACE(5)
             READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
             a1(1)       = evaluatefirst(line)
             a1(2)        = evaluatefirst(line)
             a1(3)        = evaluatefirst(line)
          ENDIF
          READ (UNIT=5,FMT=*,iostat= ierr) a2
          IF (ierr /= 0) THEN
             BACKSPACE(5)
             READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
             a2(1)       = evaluatefirst(line)
             a2(2)        = evaluatefirst(line)
             a2(3)        = evaluatefirst(line)
          ENDIF
          WRITE (6,9030) a1(1),a1(2),a1(3)
          WRITE (6,9030) a2(1),a2(2),a2(3)
      ELSE
          WRITE (6,*) 'rw_inp: cell%latnam ',cell%latnam,' unknown'
           CALL juDFT_error("Unkown lattice name",calledby="rw_inp")
      ENDIF
!
!
      IF (cell%latnam.EQ.'squ') THEN
         a2(2) = a1(1)
      END IF
!
!     Centered rectangular, special case for bcc(110)
!
      IF (cell%latnam.EQ.'c-b') THEN
         a = a1(1)
         hs2 = sqrt(2.)*0.5e0
         a1(1) = a*hs2
         a1(2) = -a*0.5e0
         a2(1) = a*hs2
         a2(2) = a*0.5e0
      END IF
!
!     Centered rectangular, general case
!     on input: a ---> half of long diagonal
!               b ---> half of short diagonal
!
      IF (cell%latnam.EQ.'c-r') THEN
         a1(2) = -a2(2)
         a2(1) =  a1(1)
      END IF
      IF (cell%latnam.EQ.'hex') THEN
         s3 = sqrt(3.)
         ah = a1(1)/2.
         a1(1) = ah*s3
         a1(2) = -ah
         a2(1) = a1(1)
         a2(2) = ah
      END IF
      IF (cell%latnam.EQ.'hx3') THEN
         s3 = sqrt(3.)
         ah = a1(1)/2.
         a1(1) = ah
         a1(2) = -ah*s3
         a2(1) = a1(1)
         a2(2) = -a1(2)
      END IF

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      input%scaleA1 = 1.0
      input%scaleA2 = 1.0
      input%scaleC  = 1.0

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      IF (sym%namgrp.EQ.'any ') THEN
        INQUIRE (file='sym.out',exist=l_sym)
        IF (.not.l_sym)&
     &       CALL juDFT_error(&
     &       "for namgrp ='any' please provide a sym.out -file !"&
     &       ,calledby ="rw_inp")
      ENDIF
      IF (cell%latnam.EQ.'any') THEN
!        CALL juDFT_error("please specify lattice type (squ,p-r,c-r,hex,hx3,obl)",calledby="rw_inp")
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        READ (UNIT=5,FMT=*,iostat=ierr) a3(1),a3(2),a3(3),vacuum%dvac,input%scaleCell
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        IF (ierr /= 0) THEN
           BACKSPACE(5)
           READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
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           a3(1)           = evaluatefirst(line)
           a3(2)           = evaluatefirst(line)
           a3(3)           = evaluatefirst(line)
           vacuum%dvac     = evaluatefirst(line)
           input%scaleCell = evaluatefirst(line)
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        ENDIF
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        WRITE (6,9031) a3(1),a3(2),a3(3),vacuum%dvac,input%scaleCell
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      ELSE
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         READ (UNIT = 5,FMT =*,iostat= ierr) vacuum%dvac,dtild,input%scaleCell
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         IF (ierr /= 0) THEN
            BACKSPACE(5)
            READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
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            vacuum%dvac     = evaluatefirst(line)
            dtild           = evaluatefirst(line)
            input%scaleCell = evaluatefirst(line)
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        ENDIF
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        WRITE (6,9030) vacuum%dvac,dtild,input%scaleCell
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        a3(3) = dtild
      ENDIF
!
      READ (UNIT=5,FMT=7110,END=99,ERR=99) namex,relcor,aMix,omega
      namex = TRIM(ADJUSTL(namex))
 7110 FORMAT (a4,3x,a12,2f6.3)
      IF ((namex.EQ.'pw91').OR.(namex.EQ.'l91 ').OR.&
     &    (namex.EQ.'pbe') .OR.(namex.EQ.'rpbe').OR.&
     &    (namex.EQ.'Rpbe').OR.(namex.EQ.'wc')  .OR.&
     &    (namex.EQ.'pbe0').OR.(namex.EQ.'hse ').OR.&
     &    (namex.EQ.'lhse').OR.(namex.EQ.'vhse')) THEN                    ! some defaults
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         obsolete%lwb=.false. ; obsolete%ndvgrd=6; idsprs=0 ; obsolete%chng=-0.1e-11
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      ENDIF
      ! set mixing and screening for variable HSE functional
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      WRITE (6,9040) namex,relcor
     
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! look what comes in the next two lines
!
      READ (UNIT=5,FMT=7182,END=77,ERR=77) ch_test
      IF (ch_test.EQ.'igr') THEN                          ! GGA input
         BACKSPACE (5)
         READ (UNIT=5,FMT=7121,END=99,ERR=99)&
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     &                   idum,obsolete%lwb,obsolete%ndvgrd,idsprs,obsolete%chng
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         IF (idsprs.ne.0)&
     &        CALL juDFT_warn("idsprs no longer supported in rw_inp")
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         WRITE (6,9121) idum,obsolete%lwb,obsolete%ndvgrd,idsprs,obsolete%chng
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 7121    FORMAT (5x,i1,5x,l1,8x,i1,8x,i1,6x,d10.3)

         READ (UNIT=5,FMT=7182,END=77,ERR=77) ch_test
         IF (ch_test.EQ.'igg') THEN                      ! GGA 2nd line
           GOTO 76
         ELSEIF (ch_test.EQ.'&od') THEN                  ! continue with 1D
           GOTO 78
         ELSE
           oneD%odd%d1 = .false.
           GOTO 77
         ENDIF
      ELSEIF (ch_test.EQ.'&od') THEN                  ! continue with 1D
         GOTO 78
      ELSEIF ( ch_test .eq. 'gcu' ) then              ! HF
        BACKSPACE (5)
        READ (UNIT=5,FMT=7999,END=99,ERR=99) hybrid%gcutm1,hybrid%tolerance1,&
     &     hybrid%ewaldlambda,hybrid%lexp,hybrid%bands1
        WRITE (6,9999) hybrid%gcutm1,hybrid%tolerance1,hybrid%ewaldlambda,hybrid%lexp,hybrid%bands1
 7999   FORMAT (6x,f8.5,6x,f10.8,8x,i2,6x,i2,7x,i4)
 9999   FORMAT ('gcutm=',f8.5,',mtol=',f10.8,',lambda=',i2,&
     &          ',lexp=',i2,',bands=',i4)
         oneD%odd%d1 = .false.
         goto 76
      ELSE
         GOTO 77
      ENDIF
!-odim
      READ (UNIT=5,FMT=7182,END=99,ERR=99) ch_test
 7182 FORMAT (a3)
   78 IF (ch_test.EQ.'&od') THEN
        BACKSPACE (5)
        READ (5,odim)
        oneD%odd%d1 = d1 ; oneD%odd%mb = vM ; oneD%odd%M = MM ; oneD%odd%m_cyl = m_cyl
        oneD%odd%chi = chi ; oneD%odd%rot = rot
        oneD%odd%invs = invs1 ; oneD%odd%zrfs = zrfs1
        WRITE (6,8182) d1,MM,vM,m_cyl,chi,rot,invs1,zrfs1
      END IF
!+odim
      GOTO 76
   77 BACKSPACE (5)                                ! continue with atoms
   76 IF (ch_test /= '&od') THEN
        WRITE (6,*) '   '
        oneD%odd%d1 = .false.
        oneD%odd%M = 1 ; oneD%odd%mb = 1 ; oneD%odd%m_cyl = 1
        oneD%odd%chi = 1 ; oneD%odd%rot = 1
        oneD%odd%invs = .FALSE. ; oneD%odd%zrfs = .FALSE.
      END IF
      READ (UNIT=5,FMT=*,END=99,ERR=99) atoms%ntype
      WRITE (6,9050) atoms%ntype
!
      na = 0
      READ (UNIT=5,FMT=7110,END=99,ERR=99)
      WRITE (6,9060)
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      atoms%n_u = 0
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      DO n=1,atoms%ntype
!
         READ (UNIT=5,FMT=7140,END=99,ERR=99) noel(n),atoms%nz(n),&
     &                      atoms%ncst(n),atoms%lmax(n),atoms%jri(n),atoms%rmt(n),atoms%dx(n)
         WRITE (6,9070) noel(n),atoms%nz(n),atoms%ncst(n),atoms%lmax(n),atoms%jri(n),&
     &                      atoms%rmt(n),atoms%dx(n)
 7140    FORMAT (a3,i3,3i5,2f10.6)
!
!+lda+u
         READ (UNIT=5,FMT=7180,END=199,ERR=199) ch_test
 7180    FORMAT (a3)
         IF (ch_test.EQ.'&ld') THEN
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            l=0 ; u=0.0 ; j=0.0 ; l_amf = .false.
            BACKSPACE (5)
            READ (5,ldaU)
            atoms%n_u = atoms%n_u + 1
            atoms%lda_u(atoms%n_u)%l = l
            atoms%lda_u(atoms%n_u)%u = u
            atoms%lda_u(atoms%n_u)%j = j
            atoms%lda_u(atoms%n_u)%l_amf = l_amf
            atoms%lda_u(atoms%n_u)%atomType = n
            WRITE (6,8180) l,u,j,l_amf
         END IF
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 199     CONTINUE
!-lda+u
!
!---> read extra info for local orbitals, and l_geo. if l_geo=T
!---> calculate force on this atom.
!---> p.kurz 97-06-05
!
!     add parameters lcutm and select for HF and hybrid functionals
        IF ( namex=='hf  ' .OR. namex=='pbe0' .OR. namex=='exx '&
     &       .OR. namex=='hse ' .OR. namex=='vhse' ) THEN
          l_hyb = .TRUE.
          READ (UNIT=5,FMT=7160,END=99,ERR=99) atoms%neq(n),&
     &                  atoms%l_geo(n),hybrid%lcutm1(n),hybrid%select1(1,n),hybrid%select1(2,n),&
     &                  hybrid%select1(3,n),hybrid%select1(4,n),atoms%nlo(n),&
     &                  (atoms%llo(ilo,n),ilo=1,atoms%nlo(n))
 7160     FORMAT (i2,8x,l1,7x,i2,8x,i2,1x,i2,1x,i2,1x,i2,5x,i2,5x,60i3)
          WRITE (6,9090) atoms%neq(n),atoms%l_geo(n),hybrid%lcutm1(n),hybrid%select1(1,n),&
     &       hybrid%select1(2,n),hybrid%select1(3,n),hybrid%select1(4,n),atoms%nlo(n),&
     &       (atoms%llo(ilo,n),ilo=1,atoms%nlo(n))
        ELSE
          READ (UNIT=5,FMT=7161,END=99,ERR=99) atoms%neq(n),&
     &                    atoms%l_geo(n),atoms%nlo(n),(atoms%llo(ilo,n),ilo=1,atoms%nlo(n))
 7161     FORMAT (i2,8x,l1,5x,i2,5x,60i3)
          WRITE (6,9091) atoms%neq(n),atoms%l_geo(n),atoms%nlo(n),&
     &                                    (atoms%llo(ilo,n),ilo=1,atoms%nlo(n))
        END IF 
!
         DO ieq=1,atoms%neq(n)
            na = na + 1
            READ (UNIT = 5,FMT = 7170,iostat = ierr)&
     &                      (atoms%taual(i,na),i=1,3),scpos
            IF (ierr.NE.0) THEN
               BACKSPACE(5)
               !<-- read positions with new format
               READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
               atoms%taual(1,na) = evaluatefirst(line)
               atoms%taual(2,na) = evaluatefirst(line)
               atoms%taual(3,na) = evaluatefirst(line)
               scpos = evaluatefirst(line)
               IF (scpos == 0.0)  scpos          = 1.0
               !>
            ENDIF
            WRITE (6,9100) (atoms%taual(i,na),i=1,3),scpos
 7170       FORMAT (4f10.6)
            IF (scpos.EQ.0.) scpos = 1.
            DO i = 1,2
               atoms%taual(i,na) = atoms%taual(i,na)/scpos
            ENDDO
            IF (.not.input%film) atoms%taual(3,na) = atoms%taual(3,na)/scpos
!+odim
! in 1D case all the coordinates are given cartesian'ly
            IF (oneD%odd%d1) THEN
               atoms%taual(1,na) = atoms%taual(1,na)/a1(1)
               atoms%taual(2,na) = atoms%taual(2,na)/a2(2)
            END IF
!-odim
         ENDDO
         READ (5,*)
         WRITE (6,9060)
      ENDDO
!
      READ (UNIT=5,FMT=7210,END=99,ERR=99) stars%gmax,xcpot%gmaxxc
      WRITE (6,9110) stars%gmax,xcpot%gmaxxc
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      stars%gmaxInit = stars%gmax
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 7210 FORMAT (2f10.6)
!
      INQUIRE(file='fl7para',exist=ldum)  ! fl7para must not exist for input%gw=2
      IF (input%gw.eq.-1.and.ldum) THEN         ! in the first run of rw_inp
        ldum = .true.                     ! (then, input%gw=-1 at this point).
      ELSE                                !
        ldum = .false.                    !
      ENDIF                               !
      input%gw = 0
      READ (UNIT=5,FMT=7220,END=99,ERR=7215)&
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           &                                       input%vchk,input%cdinf,ldum,input%gw,input%gw_neigd
      if (ldum) call judft_error("pot8 not longer supported")
7215  IF(input%strho) input%gw=0
      if (ldum) call judft_error("pot8 not longer supported")
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      IF(input%gw.eq.2 .OR. l_hyb) THEN
         IF(ldum)  CALL juDFT_error&
     &        ("Remove fl7para before run with gw = 2!",calledby&
     &        ="rw_inp")
         IF(input%gw_neigd==0)  CALL juDFT_error("No numbands-value given."&
     &        ,calledby ="rw_inp")
      ELSE
        INQUIRE(file='QGpsi',exist=ldum)
        IF(ldum)           CALL juDFT_error&
     &       ("QGpsi exists but gw /= 2 in inp.",calledby ="rw_inp")
      ENDIF
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      BACKSPACE(5)                                         ! Make sure that input%vchk,input%cdinf,obsolete%pot8 are all given.
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      READ (UNIT=5,FMT=7220,END=99,ERR=99) input%vchk,input%cdinf,ldum
      if (ldum) call judft_error("pot8 not longer supported")
      WRITE (6,9120) input%vchk,input%cdinf,.false.,input%gw,input%gw_neigd
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 7220 FORMAT (5x,l1,1x,6x,l1,1x,5x,l1,1x,3x,i1,1x,9x,i4)
!
      DO i=1,100 ; line(i:i)=' ' ; ENDDO
      READ (UNIT=5,FMT=6000,END=99,ERR=99)&
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     &                idum,ldum,input%l_f,input%eonly
      WRITE (6,9130) 0,.false.,input%l_f,input%eonly
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 6000 FORMAT (4x,i1,8x,l1,5x,l1,7x,l1,7x,l1)
!
!+roa
      WRITE (chntype,'(i4)') 2*atoms%ntype
      chform = '('//chntype//'i3 )'
      READ (UNIT=5,FMT=chform,END=99,ERR=99) &
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     &                (atoms%lnonsph(n),n=1,atoms%ntype)!,(hybrid%lcutwf(n),n=1,atoms%ntype)
      WRITE (6,FMT=chform) (atoms%lnonsph(n),n=1,atoms%ntype)!,(hybrid%lcutwf(n),n=1,atoms%ntype)
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 6010 FORMAT (25i3)
!
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      READ (UNIT=5,FMT=6010,END=99,ERR=99) nw,obsolete%lepr
      IF (nw.ne.1) CALL juDFT_error("Multiple window calculations not supported")
      WRITE (6,9140) nw,obsolete%lepr
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!
      zc=0.0
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      READ (UNIT=5,FMT=*,END=99,ERR=99)
         !WRITE (6,'(a8,i2)') 'Window #',nw
!
      READ (UNIT=5,FMT=6040,END=99,ERR=99) input%ellow,input%elup,input%zelec
      WRITE (6,9150) input%ellow,input%elup,input%zelec
6040  FORMAT (4f10.5)
      zc = zc + input%zelec
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!
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      READ (UNIT=5,FMT='(f10.5)',END=99,ERR=99) input%rkmax
      WRITE (6,FMT='(f10.5,1x,A)') input%rkmax, '=kmax'
     
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      READ (UNIT=5,FMT=8010,END=99,ERR=99) input%gauss,input%delgau,input%tria
      WRITE (6,9160) input%gauss,input%delgau,input%tria
 8010 FORMAT (6x,l1,f10.5,5x,l1)
!
      input%tkb=input%delgau
!
      READ(5,fmt='(27x,l1)',END=99,ERR=99) noco%l_soc
      DO i=1,100 ; line(i:i)=' ' ; ENDDO
      BACKSPACE(5)
      READ(5,fmt='(A)',END=99,ERR=99) line
      BACKSPACE(5)
      IF (line(9:10)=='pi') THEN
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        READ(5,fmt='(f8.4)') noco%theta
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        noco%theta= noco%theta*4.*ATAN(1.)
      ELSE
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        READ(5,fmt='(f10.6)',END=99,ERR=99) noco%theta
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      ENDIF
      BACKSPACE(5)
      IF (line(19:20)=='pi') THEN
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        READ(5,fmt='(10x,f8.4)',END=99,ERR=99) noco%phi
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        noco%phi= noco%phi*4.*ATAN(1.)
      ELSE
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        READ(5,fmt='(10x,f10.6)',END=99,ERR=99) noco%phi
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      ENDIF
      IF ( line(30:34)=='spav=' ) THEN
        BACKSPACE(5)
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        READ(5,fmt='(34x,l1)',END=99,ERR=99) noco%l_spav
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      ELSE
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        noco%l_spav= .false.
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      ENDIF
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!!$      IF ( line(37:40)=='off=' ) THEN
!!$        BACKSPACE(5)
!!$        chform= '(40x,l1,1x,'//chntype//'a1)'
!!$        CALL judft_error("soc_opt no longer supported")
!!$      ENDIF
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      READ (UNIT=5,FMT=8050,END=99,ERR=99)&
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     &                 input%frcor,sliceplot%slice,input%ctail
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      input%coretail_lmax=99
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      input%kcrel=.false.
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      BACKSPACE(5)
      READ (UNIT=5,fmt='(A)') line
      input%l_bmt= ( line(52:56)=='bmt=T' ).or.( line(52:56)=='bmt=t' )
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      WRITE (6,9170)  input%frcor,sliceplot%slice,input%ctail
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 8050 FORMAT (6x,l1,7x,l1,7x,l1,6x,l1,7x,i1,5x,l1,5x,l1)
      
      ! check if itmax consists of 2 or 3 digits
      READ(unit=5,FMT='(8x,a)') check
      BACKSPACE 5

      IF( check .eq. ',' ) THEN
        READ (UNIT=5,FMT=8060,END=99,ERR=99) &
     &                 input%itmax,input%maxiter,input%imix,input%alpha,input%spinf
        WRITE (6,9180)  input%itmax,input%maxiter,input%imix,input%alpha,input%spinf
 8060   FORMAT (6x,i2,9x,i3,6x,i2,7x,f6.2,7x,f6.2)
      ELSE
        READ (UNIT=5,FMT=8061,END=99,ERR=99) &
     &                 input%itmax,input%maxiter,input%imix,input%alpha,input%spinf
        WRITE (6,9180)  input%itmax,input%maxiter,input%imix,input%alpha,input%spinf
 8061   FORMAT (6x,i3,9x,i3,6x,i2,7x,f6.2,7x,f6.2)
      END IF
      
      

      chform = '(5x,l1,'//chntype//'f6.2)'
!      chform = '(5x,l1,23f6.2)'
      READ (UNIT=5,FMT=chform,END=99,ERR=99)&
     &                                   input%swsp, (atoms%bmu(i),i=1,atoms%ntype)
      chform = '(6x,l1,'//chntype//'i3 )'
!      chform = '(6x,l1,23i3 )'
      READ (UNIT=5,FMT=chform,END=99,ERR=99)&
     &                                   input%lflip, (atoms%nflip(i),i=1,atoms%ntype)
!-
      chform = '("swsp=",l1,'//chntype//'f6.2)'
!      chform = '("swsp=",l1,23f6.2)'
      WRITE (6,FMT=chform) input%swsp, (atoms%bmu(i),i=1,atoms%ntype)
      chform = '("lflip=",l1,'//chntype//'i3 )'
!      chform = '("lflip=",l1,23i3 )'
      WRITE (6,FMT=chform) input%lflip, (atoms%nflip(i),i=1,atoms%ntype)
!-roa
!+stm
      READ (UNIT=5,FMT=8075,END=99,ERR=99)&
     &      banddos%vacdos,vacuum%layers,input%integ,vacuum%starcoeff,vacuum%nstars,&
     &      vacuum%locx(1),vacuum%locy(1),vacuum%locx(2),vacuum%locy(2),vacuum%nstm,vacuum%tworkf
      WRITE (6,9210) banddos%vacdos,vacuum%layers,input%integ,vacuum%starcoeff,vacuum%nstars,&
     &      vacuum%locx(1),vacuum%locy(1),vacuum%locx(2),vacuum%locy(2),vacuum%nstm,vacuum%tworkf
 8075 FORMAT (7x,l1,8x,i2,7x,l1,6x,l1,8x,i2,4(4x,f5.2),6x,i1,8x,f10.6)
!-stm
      IF (banddos%vacdos) THEN
        IF (input%integ) THEN
          READ (UNIT=5,FMT=8076,END=99,ERR=99)&
     &                    ((vacuum%izlay(i,k),k=1,2),i=1,vacuum%layers)
          WRITE (6,9220) ((vacuum%izlay(i,k),k=1,2),i=1,vacuum%layers)
 8076     FORMAT (10(2(i3,1x),1x))
        ELSE
          READ (UNIT=5,FMT=8077,END=99,ERR=99)&
     &                    (vacuum%izlay(i,1),i=1,vacuum%layers)
          WRITE (6,9230) (vacuum%izlay(i,1),i=1,vacuum%layers)
 8077     FORMAT (20(i3,1x))
        END IF
      ELSE
        READ (UNIT=5,FMT=*,END=99,ERR=99)
        WRITE (6,fmt='(1x)')
      END IF
!
      band = .false.
      READ (UNIT=5,FMT=8050,END=992,ERR=992) sliceplot%iplot,input%score,sliceplot%plpot,band
      WRITE (6,9240) sliceplot%iplot,input%score,sliceplot%plpot,band
      IF (band) THEN
        banddos%dos=.true. ; banddos%ndir = -4
      ENDIF
      GOTO 993
 992  BACKSPACE(5)
      READ (UNIT=5,FMT=8050,END=99,ERR=99) sliceplot%iplot,input%score,sliceplot%plpot
      WRITE (6,9240) sliceplot%iplot,input%score,sliceplot%plpot,band
!
 993  READ (UNIT=5,FMT='(i3,2f10.6,6x,i3,8x,l1)',END=99,ERR=99)&
     &                sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst
      WRITE (6,9250) sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst
!
      READ (UNIT=5,FMT=8090,END=99,ERR=99)&
     &                input%xa,input%thetad,input%epsdisp,input%epsforce
      WRITE (6,9260) input%xa,input%thetad,input%epsdisp,input%epsforce
 8090 FORMAT (3x,f10.5,8x,f10.5,9x,f10.5,10x,f10.5)
!

!+/-odim YM : changed to '70' in the format, sometimes caused probl.
      chform = '(6x,'//chntype//'(3i1,1x))'
      READ (UNIT=5,FMT=chform,END=99,ERR=99)&
     &      ((atoms%relax(i,k),i=1,3),k=1,atoms%ntype)
      chform = '("relax ",'//chntype//'(3i1,1x))'
      WRITE (6,FMT=chform) ((atoms%relax(i,k),i=1,3),k=1,atoms%ntype)

! read dos_params! These will be set automatically if not present!
      banddos%e1_dos=0.0
      banddos%e2_dos=-1.0
      banddos%sig_dos=1e-4
      READ (UNIT=5,FMT='(9x,f10.5,10x,f10.5,9x,f10.5)',&
     &     END=98,ERR=98) banddos%e2_dos,banddos%e1_dos,banddos%sig_dos
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      kpts%posScale = 1.0
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! added for exact-exchange or hybrid functional calculations:
! read in the number of k-points and nx,ny and nz given in the last line
! of the input file,
! we demand that the values given there are consistent with the kpts-file

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      IF(namex=='hf  '.OR.namex=='pbe0'.OR.namex=='exx '.OR.namex=='hse '.OR.namex=='vhse'.OR.&
         (banddos%dos.AND.(banddos%ndir == -3))) THEN
         READ (UNIT=5,FMT='(5x,i5,4x,i2,4x,i2,4x,i2)',END=98,ERR=98) idum,kpts%nkpt3(1),kpts%nkpt3(2),kpts%nkpt3(3)

         IF(idum.EQ.0) THEN
            WRITE(*,*) ''
            WRITE(*,*) 'nkpt is set to 0.'
            WRITE(*,*) 'For this fleur mode it has to be larger than 0!'
            WRITE(*,*) ''
            CALL juDFT_error("Invalid declaration of k-point set (1)",calledby="rw_inp")
         END IF
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         IF( kpts%nkpt3(1)*kpts%nkpt3(2)*kpts%nkpt3(3) .ne. idum ) THEN
            WRITE(*,*) ''
            WRITE(*,*) 'nx*ny*nz is not equal to nkpt.'
            WRITE(*,*) 'For this fleur mode this is required!'
            WRITE(*,*) ''
            CALL juDFT_error("Invalid declaration of k-point set (2)",calledby="rw_inp")
         END IF
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      END IF

! for a exx calcuation a second mixed basis set is needed to
! represent the response function, its parameters are read in here

      IF(namex=='exx ') THEN
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         CALL judft_error("No EXX calculations in this FLEUR version")
        !READ (UNIT=5,FMT='(7x,f8.5,7x,f10.8,7x,i3)',END=98,ERR=98) hybrid%gcutm2,hybrid%tolerance2,hybrid%bands2

        !DO i=1,atoms%ntype
          !READ (UNIT=5,FMT='(7x,i2,9x,i2,1x,i2,1x,i2,1x,i2)',&
            !END IF=98,ERR=98) hybrid%lcutm2(i),hybrid%select2(1,i),hybrid%select2(2,i),&
            !           hybrid%select2(3,i),hybrid%select2(4,i)
        !END DO
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        !ALLOCATE( hybrid%l_exxc(maxval(atoms%ncst),atoms%ntype) )
        !DO i=1,atoms%ntype
   !       READ(UNIT=5,FMT='(60(2x,l1))',END=98,ERR=98)(hybrid%l_exxc(k,i),k=1,atoms%ncst(i))
       ! END DO
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      END IF

 98   CONTINUE
      WRITE (6,'(a,f10.5,a,f10.5,a,f10.5)')&
     &     'emin_dos=',banddos%e2_dos,',emax_dos=',banddos%e1_dos,',sig_dos=',banddos%sig_dos
      CLOSE (5)




!---------------------------------------------------------------------
      ELSEIF ((ch_rw.eq.'W').OR.(ch_rw.eq.'w'))  THEN
!---------------------------------------------------------------------

      IF (ch_rw.eq.'W') THEN
      OPEN (5,file='inp_new',form='formatted',status='unknown')
      REWIND (5)
      ELSE
      OPEN(5,file='inp',form='formatted',status='unknown')
      ENDIF

      IF (namex.EQ.'hf  ' .OR. namex .EQ. 'exx ' .OR. namex .EQ. 'hse '&
     &  .OR. namex.EQ.'vhse' )&
     &  l_hyb = .true.
      WRITE (5,9000) input%strho,input%film,banddos%dos,input%isec1,banddos%ndir,input%secvar
 9000 FORMAT ('strho=',l1,',film=',l1,',dos=',l1,',isec1=',i3,&
     &        ',ndir=',i2,',secvar=',l1)
      WRITE (5,9010) name
 9010 FORMAT (10a8)
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      WRITE(5,9020) cell%latnam,sym%namgrp,sym%invs,sym%zrfs,sym%invs2,input%jspins,noco%l_noco
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 9020 FORMAT (a3,1x,a4,',invs=',l1,',zrfs=',l1,',invs2=',l1,&
     &       ',jspins=',i1,',l_noco=',l1,',l_J=',l1)
!
      IF (cell%latnam.EQ.'c-b') THEN
         a1(1) = sqrt(2.)* a1(1)
      END IF
      IF (cell%latnam.EQ.'hex') THEN
         s3 = sqrt(3.)
         a1(1) = 2*a1(1)/sqrt(3.)
      END IF
      IF (cell%latnam.EQ.'hx3') THEN
         a1(1) = 2*a1(1)
      END IF
!
      IF ((cell%latnam.EQ.'squ').OR.(cell%latnam.EQ.'hex').OR.&
     &    (cell%latnam.EQ.'c-b').OR.(cell%latnam.EQ.'hx3')) THEN
          WRITE (5,9030) a1(1)
      ELSEIF ((cell%latnam.EQ.'c-r').OR.(cell%latnam.EQ.'p-r')) THEN
          WRITE (5,9030) a1(1),a2(2)
      ELSEIF (cell%latnam.EQ.'obl') THEN
          WRITE (5,9030) a1(1),a1(2)
          WRITE (5,9030) a2(1),a2(2)
      ELSEIF (cell%latnam.EQ.'any') THEN
          WRITE (5,9030) a1(1),a1(2),a1(3)
          WRITE (5,9030) a2(1),a2(2),a2(3)
      ELSE
          WRITE (6,*) 'rw_inp: cell%latnam ',cell%latnam,' unknown'
           CALL juDFT_error("Invalid lattice name",calledby="rw_inp")
      ENDIF
!
      IF (cell%latnam.EQ.'any') THEN
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        WRITE (5,9031)  a3(1),a3(2),a3(3),vacuum%dvac,input%scaleCell
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        dtild = a3(3)
      ELSE
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        WRITE (5,9030) vacuum%dvac,dtild,input%scaleCell
        a3(3) = input%scaleCell * dtild
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      ENDIF
 9030 FORMAT (3f15.8)
 9031 FORMAT (5f15.8)
      IF (namex.EQ.'vhse') THEN
        WRITE (5,9041) namex,relcor,0.25,0.11
      ELSE
        WRITE (5,9040) namex,relcor
      ENDIF
 9040 FORMAT (a4,3x,a12)
 9041 FORMAT (a4,3x,a12,2f6.3)
      IF ((namex.EQ.'pw91').OR.(namex.EQ.'l91').OR.&
     &    (namex.eq.'pbe').OR.(namex.eq.'rpbe').OR.&
   &    (namex.EQ.'Rpbe').OR.(namex.eq.'wc') ) THEN
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        WRITE (5,FMT=9121) idum,obsolete%lwb,obsolete%ndvgrd,0,obsolete%chng
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 9121    FORMAT ('igrd=',i1,',lwb=',l1,',ndvgrd=',i1,',idsprs=',i1,&
     &           ',chng=',d10.3)
      ENDIF
      IF( namex.EQ.'hf  ' .OR. namex .EQ. 'exx ' .OR. namex .EQ. 'hse '&
     &    .OR. namex.EQ.'vhse' ) THEN
        WRITE (5,9999) hybrid%gcutm1,hybrid%tolerance1,hybrid%ewaldlambda,hybrid%lexp,hybrid%bands1
        l_hyb = .true.
      END IF


!-odim
      IF (oneD%odd%d1) THEN
        WRITE (5,8182) oneD%odd%d1,oneD%odd%M,oneD%odd%mb,&
     &                      oneD%odd%m_cyl,oneD%odd%chi,oneD%odd%rot,oneD%odd%invs,oneD%odd%zrfs
 8182   FORMAT ('&odim d1=',l1,',MM=',i3,',vM=',i3,&
     &          ',m_cyl=',i3,',chi=',i3,',rot=',i3,&
     &          ',invs1=',l1,',zrfs1=',l1,'/')
      ELSE
        WRITE (5,*) '   '
      END IF
!+odim
      WRITE (5,9050) atoms%ntype
 9050 FORMAT (i3)
      na = 0
      WRITE (5,9060)
 9060 FORMAT ('**********************************')
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      i_u = 1
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      DO n=1,atoms%ntype
         WRITE (5,9070) noel(n),atoms%nz(n),atoms%ncst(n),atoms%lmax(n),atoms%jri(n),&
     &                       atoms%rmt(n),atoms%dx(n)
 9070    FORMAT (a3,i3,3i5,2f10.6)
!+lda_u
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         IF (i_u.LE.atoms%n_u) THEN
            DO WHILE (atoms%lda_u(i_u)%atomType.LT.n)
               i_u = i_u + 1
               IF (i_u.GE.atoms%n_u) EXIT
            END DO
            IF (atoms%lda_u(i_u)%atomType.EQ.n) THEN
               WRITE (5,8180) atoms%lda_u(i_u)%l,atoms%lda_u(i_u)%u,atoms%lda_u(i_u)%j,atoms%lda_u(i_u)%l_amf
 8180          FORMAT ('&ldaU l=',i1,',u=',f4.2,',j=',f4.2,',l_amf=',l1,'/')
            ELSE
               WRITE (5,*) '   '
            ENDIF
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         ELSE
            WRITE (5,*) '   '
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         END IF
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!-lda_u
        IF ( l_hyb ) THEN
          WRITE (5,9090) atoms%neq(n),atoms%l_geo(n),hybrid%lcutm1(n),hybrid%select1(1,n),&
     &          hybrid%select1(2,n),hybrid%select1(3,n),hybrid%select1(4,n),atoms%nlo(n),&
     &          (atoms%llo(ilo,n),ilo=1,atoms%nlo(n))
 9090     FORMAT ( i2,',force =',l1,',lcutm=',i2,',select=',&
     &        i2,',',i2,';',i2,',',i2,',nlo=',i2,',llo=',60i3 )
        ELSE
          WRITE (5,9091) atoms%neq(n),atoms%l_geo(n),atoms%nlo(n),&
     &          (atoms%llo(ilo,n),ilo=1,atoms%nlo(n))
 9091     FORMAT (i2,',force =',l1,',nlo=',i2,',llo=',60i3)
        END IF
         DO ieq=1,atoms%neq(n)
            na = na + 1
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            scpos = 1.0
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            DO i = 2,9
               rest = ABS(i*atoms%taual(1,na) - NINT(i*atoms%taual(1,na)) )&
                    + ABS(i*atoms%taual(2,na) - NINT(i*atoms%taual(2,na)) )
               IF (rest.LT.(i*0.000001)) EXIT
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            ENDDO
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            IF (i.LT.10) scpos = real(i)  ! common factor found (x,y)
            IF (.NOT.input%film) THEN           ! now check z-coordinate
              DO i = 2,9
                rest = ABS(i*atoms%taual(3,na) - NINT(i*atoms%taual(3,na)) )
                IF (rest.LT.(i*scpos*0.000001)) THEN
                  scpos = i*scpos
                  EXIT
                ENDIF
              ENDDO
            ENDIF
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            DO i = 1,2
               atoms%taual(i,na) = atoms%taual(i,na)*scpos
            ENDDO
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            IF (.NOT.input%film) atoms%taual(3,na) = atoms%taual(3,na)*scpos
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            IF (input%film) atoms%taual(3,na) = a3(3)*atoms%taual(3,na)/input%scaleCell
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!+odim in 1D case all the coordinates are given in cartesian YM
            IF (oneD%odd%d1) THEN
               atoms%taual(1,na) = atoms%taual(1,na)*a1(1)
               atoms%taual(2,na) = atoms%taual(2,na)*a2(2)
            END IF
!-odim
            WRITE (5,9100) (atoms%taual(i,na),i=1,3),scpos
 9100       FORMAT (4f10.6)
         ENDDO
         WRITE (5,9060)
      ENDDO
      IF ((xcpot%gmaxxc.LE.0).OR.(xcpot%gmaxxc.GT.stars%gmax)) xcpot%gmaxxc=stars%gmax
      WRITE (5,9110) stars%gmax,xcpot%gmaxxc
 9110 FORMAT (2f10.6)
874
      WRITE (5,9120) input%vchk,input%cdinf,.false.,input%gw,input%gw_neigd
875 876
 9120 FORMAT ('vchk=',l1,',cdinf=',l1,',pot8=',l1,',gw=',i1,&
     &        ',numbands=',i4)
877 878
      WRITE (5,9130) 0,.false.,input%l_f,input%eonly
 9130 FORMAT ('lpr=',i1,',form66=',l1,',l_f=',l1,',eonly=',l1)
879 880 881 882 883 884
      IF ( l_hyb ) THEN
        WRITE (chntype,'(i3)') 2*atoms%ntype
        chform = '('//chntype//'i3 )'
        WRITE (5,FMT=chform) &
     &        (atoms%lnonsph(n),n=1,atoms%ntype),(hybrid%lcutwf(n),n=1,atoms%ntype)
      ELSE
885 886 887
         WRITE (chntype,'(i3)') atoms%ntype
         chform = '('//chntype//'i3 )'
         WRITE (5,FMT=chform) (atoms%lnonsph(n),n=1,atoms%ntype)
888 889
      END IF
 9140 FORMAT (25i3)
890
      WRITE (5,9140) 1,obsolete%lepr
891 892

      WRITE (5,'(a)') 'ellow, elup, valence electrons:'
893 894 895 896
      
      WRITE (5,9150) input%ellow,input%elup,input%zelec
9150  FORMAT (4f10.5)
      WRITE (5,fmt='(f10.5,1x,A)') input%rkmax, '=kmax'
897 898
      WRITE (5,9160) input%gauss,input%delgau,input%tria
 9160 FORMAT ('gauss=',l1,f10.5,'tria=',l1)
899 900
      WRITE (5,9170) input%frcor,sliceplot%slice,input%ctail
 9170 FORMAT ('frcor=',l1,',slice=',l1,',ctail=',l1)
901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955
      WRITE (5,9180) input%itmax,input%maxiter,input%imix,input%alpha,input%spinf
 9180 FORMAT ('itmax=',i3,',maxiter=',i3,',imix=',i2,',alpha=',&
     &        f6.2,',spinf=',f6.2)
!+roa
      WRITE (chntype,'(i3)') atoms%ntype
      chform = '("swsp=",l1,'//chntype//'f6.2)'
      WRITE (5,FMT=chform) input%swsp, (atoms%bmu(i),i=1,atoms%ntype)
      chform = '("lflip=",l1,'//chntype//'i3 )'
      WRITE (5,FMT=chform) input%lflip, (atoms%nflip(i),i=1,atoms%ntype)
!-roa
!+stm
      WRITE (5,9210) banddos%vacdos,vacuum%layers,input%integ,vacuum%starcoeff,vacuum%nstars,&
     &      vacuum%locx(1),vacuum%locy(1),vacuum%locx(2),vacuum%locy(2),vacuum%nstm,vacuum%tworkf
 9210 FORMAT ('vacdos=',l1,',layers=',i2,',integ=',l1,',star=',l1,&
     & ',nstars=',i2,4(4x,f5.2),',nstm=',i1,',tworkf=',f10.6)
!-stm
      IF (banddos%vacdos) THEN
        IF (input%integ) THEN
          WRITE (5,9220) ((vacuum%izlay(i,k),k=1,2),i=1,vacuum%layers)
 9220     FORMAT (10(2(i3,1x),1x))
        ELSE
          WRITE (5,9230) (vacuum%izlay(i,1),i=1,vacuum%layers)
 9230     FORMAT (20(i3,1x))
        END IF
      ELSE
        WRITE (5,*)
      END IF
      band = .false.
      WRITE (5,9240) sliceplot%iplot,input%score,sliceplot%plpot,band
 9240 FORMAT ('iplot=',l1,',score=',l1,',plpot=',l1,',band=',l1)
      WRITE (5,9250) sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst
 9250 FORMAT (i3,2f10.6,',nnne=',i3,',pallst=',l1)
      WRITE (5,9260) input%xa,input%thetad,input%epsdisp,input%epsforce
 9260 FORMAT ('xa=',f10.5,',thetad=',f10.5,',epsdisp=',f10.5,&
     &        ',epsforce=',f10.5)
!+/-gb
      chform = '("relax ",'//chntype//'(3i1,1x))'
      WRITE (5,FMT=chform) ((atoms%relax(i,k),i=1,3),k=1,atoms%ntype)
      WRITE (5,'(a,f10.5,a,f10.5,a,f10.5)')&
     &     'emin_dos=',banddos%e2_dos,',emax_dos=',banddos%e1_dos,',sig_dos=',banddos%sig_dos

      IF (ch_rw.eq.'W') CLOSE (5)
      ELSE
        WRITE (6,*) 'specify either W to write or R to read!'
      ENDIF

      RETURN

      !Error handling only here
  99  WRITE (6,*) 'Error reading inp-file'
      CLOSE (6)
      CALL juDFT_error("error reading inp-file",calledby="rw_inp")

      END SUBROUTINE rw_inp
      END MODULE m_rwinp