atom_input.f 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_atominput
      use m_juDFT

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      INTEGER, PARAMETER  :: dbgfh=6, errfh=6, warnfh=6
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      REAL, PARAMETER     :: eps=0.00000001

      CONTAINS
!***********************************************************************
!     reads in the parameters associated with atom types from input
!     file. Part of inp-generator
!***********************************************************************
      SUBROUTINE atom_input(
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     >                      infh,xl_buffer,bfh,buffer,
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     >                      input,idlist,xmlCoreRefOccs,
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     X                      nline,xmlElectronStates,
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     X                      xmlPrintCoreStates,xmlCoreOccs,
     <                      nel,atoms,enpara )

      USE m_types
      USE m_juDFT_init
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      USE m_readrecord
      USE m_setatomcore, ONLY : setatom_bystr, setcore_bystr
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      USE m_constants
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      USE m_enpara,      ONLY : w_enpara,default_enpara
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      IMPLICIT NONE

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      TYPE(t_input),INTENT(INOUT)    :: input
      TYPE(t_enpara),INTENT(INOUT)   :: enpara
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      TYPE(t_atoms),INTENT(INOUT)    :: atoms

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! ... Arguments ...
      INTEGER, INTENT (IN)    :: infh  ! file number of input-file
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      INTEGER, INTENT (IN)    :: bfh
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      INTEGER, INTENT (INOUT) :: nline ! current line in this file
      INTEGER, INTENT (INOUT) :: nel   ! number of valence electrons

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      INTEGER, INTENT (IN)     :: xl_buffer
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      REAL   , INTENT (IN)     :: idlist(atoms%ntype)
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      REAL   , INTENT (IN)     :: xmlCoreRefOccs(29)
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      REAL, INTENT (INOUT)     :: xmlCoreOccs(2,29,atoms%ntype)
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      INTEGER, INTENT (INOUT)  :: xmlElectronStates(29,atoms%ntype)
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      LOGICAL, INTENT (INOUT)  :: xmlPrintCoreStates(29,atoms%ntype)
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      CHARACTER(len=xl_buffer) :: buffer

!===> data
      INTEGER, PARAMETER ::  l_buffer=512   ! maximum length of e-config string
      INTEGER, PARAMETER ::  nwdd=2         ! maximum number of windows
      INTEGER, PARAMETER ::  nstd=31        ! maximum number of core states

!===> Local Variables
      INTEGER :: nbuffer,ios,n,i,j,l,d1,d10,aoff,up,dn
      INTEGER :: lmax0_def,lnonsph0_def,jri0_def,ncst0_def
      INTEGER :: lmax0,lnonsph0,jri0,ncst0,nlod0,llod
      INTEGER :: natomst,ncorest,nvalst,z,nlo0
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      INTEGER :: xmlCoreStateNumber, lmaxdTemp
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      REAL    :: rmt0_def,dx0_def,bmu0_def
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      REAL    :: rmt0,dx0,bmu0,zat0,id,electronsOnAtom
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      LOGICAL :: fatalerror, h_atom, h_allatoms
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      LOGICAL :: idone(atoms%ntype) 
      INTEGER :: lonqn(atoms%nlod,atoms%ntype),z_int(atoms%ntype)
      INTEGER :: coreqn(2,nstd,atoms%ntype),lval(nstd,atoms%ntype)
      INTEGER :: llo0(atoms%nlod)
      REAL    :: nelec(0:nwdd),coreocc(nstd,atoms%ntype)
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      CHARACTER(len= l_buffer) :: econfig0_def,econfig0
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      CHARACTER(len= l_buffer) :: econfig(atoms%ntype) ! verbose electronic config
      CHARACTER(len=80) :: lo(atoms%ntype), lo0
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      CHARACTER(len=13) :: fname

      CHARACTER(len=1) :: lotype(0:3)
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      DATA lotype /'s','p','d','f'/

!---> initialize some variables

      fatalerror = .false.
      h_atom=.false.;h_allatoms=.false.

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      idone(1:atoms%ntype) = .false.
      z_int(1:atoms%ntype) = NINT(atoms%zatom(1:atoms%ntype))
      lo = ' ' ; nlod0 = 0 ; atoms%nlo = 0 ; llod = 0 ; lonqn = 0
      atoms%ncst = 0 ; econfig(1:atoms%ntype) = ' '
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!
      lmax0_def    = -9999  
      lnonsph0_def = -9999
      rmt0_def     = -9999.9
      dx0_def      = -9999.9
      jri0_def     = -9999
      ncst0_def    = -9999
      econfig0_def = 'NONE'
      bmu0_def     = -9999.9

      WRITE(6,*)
      WRITE(6,'(a50)') '==============================================='
      WRITE(6,'(a50)') '===  modifying atomic input for &(all)atom  ==='
      WRITE(6,'(a50)') '==============================================='
      WRITE(6,*)

!===> continue reading input
      
      nbuffer = len_trim(buffer)

      IF ((buffer(1:9)=='&allatoms') .OR. 
     &    (buffer(1:5)=='&atom') .OR.
!    resetting nbuffer for &qss or &soc interferes with the lapw
!    namelist, therefore, its contributions are also checked for.
!    might interfere with other namelists, too.
!    Klueppelberg Jul 2012
     &    (buffer(1:5)=='&comp') .OR.
     &    (buffer(1:5)=='&exco') .OR.
     &    (buffer(1:5)=='&film') .OR.
     &    (buffer(1:4)=='&kpt') ) THEN
      ELSE
        nbuffer = 0 ! reset, to read in after &qss or &soc 
      ENDIF
      
      loop: DO

      IF (nbuffer == 0) THEN
        DO
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          CALL read_record(infh,xl_buffer,bfh,nline,nbuffer,buffer,ios)
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          IF (ios==1) GOTO 999
          IF (ios == 2)  CALL juDFT_error
     +         ("end of file while reading a record",
     +         calledby ="atom_input")
          IF (buffer(1:1)=='&') EXIT
          CALL err(0)
          fatalerror = .true.
        ENDDO
      ENDIF

!===> allatoms

      IF (buffer(1:9)=='&allatoms') THEN
        IF (h_allatoms) CALL err(1)
        h_allatoms = .true.
        IF (h_atom) then
          WRITE (errfh,*)
          WRITE (errfh,*) 'atom_input: ERROR',
     &     'namelist &allatoms must appear before namelist(s) &atom.'
          WRITE (errfh,*)
          fatalerror = .true.
        ELSE
!--->     read defaults for atom defaults
          CALL read_allatoms(
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     >                       bfh,l_buffer,
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     <                       rmt0_def,dx0_def,jri0_def,lmax0_def,
     <                       lnonsph0_def,ncst0_def,econfig0_def,
     <                       bmu0_def,ios)

          IF (ios.NE.0) GOTO 912
          IF (rmt0_def > -9999.8) THEN
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            atoms%rmt     = rmt0_def
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            WRITE (6,'(a25,f12.6)') 'globally changed rmt to',rmt0_def
          ENDIF
          IF (dx0_def  > -9999.8)   THEN
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            atoms%dx      = dx0_def
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            WRITE (6,'(a25,f12.6)') 'globally changed dx  to',dx0_def
          ENDIF
          IF (jri0_def > -9998  )   THEN
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            atoms%jri     = jri0_def
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            WRITE (6,'(a25,i12)') 'globally changed jri to',jri0_def
          ENDIF
          IF (lmax0_def > -9998 )   THEN
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            atoms%lmax    = lmax0_def
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            WRITE (6,'(a26,i12)') 'globally changed lmax to',
     &                                                       lmax0_def
          ENDIF
          IF (lnonsph0_def > -9998) THEN
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            atoms%lnonsph = lnonsph0_def
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            WRITE (6,'(a28,i12)') 'globally changed lnonsph to ',
     &                                                    lnonsph0_def
          ENDIF
          IF (ncst0_def > -9998 )   THEN
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            atoms%ncst    = ncst0_def
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            WRITE (6,'(a26,i12)') 'globally changed ncst to',
     &                                                       ncst0_def
          ENDIF
          IF (econfig0_def.NE.'NONE') THEN
            econfig = econfig0_def
            WRITE (6,'(a26,a80)') 'globally set econfig to ',
     &                                                    econfig0_def
          ENDIF
          IF (bmu0_def > -9999.8)   THEN
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            atoms%bmu     = bmu0_def
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            WRITE (6,'(a25,f12.6)') 'globally changed bmu to',bmu0_def
          ENDIF
        ENDIF

!===> atom
      ELSEIF (buffer(1:5)=='&atom') THEN
        h_atom=.true.

!--->   set atom defaults
        lmax0    = -9999  
        lnonsph0 = -9999
        rmt0     = -9999.9
        dx0      = -9999.9
        jri0     = -9999
        ncst0    = -9999
        econfig0 = 'NONE'
        bmu0     = -9999.9
        lo0      = ' '

!--->   read namelist
        CALL read_atom(
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     >                 bfh,l_buffer,lotype,
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     <                 id,zat0,rmt0,jri0,dx0,lmax0,lnonsph0,
     <                 ncst0,econfig0,bmu0,lo0,nlod0,llod,ios)
        IF (ios.ne.0) THEN
          CALL err(3)
        ELSE
!--->     put the data into the correct place
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          DO n = 1, atoms%ntype
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            IF (abs( id - idlist(n) ) > 0.001) CYCLE
            IF (idone(n)) then
              WRITE (errfh,*) 'atom_input: ERROR. did that one already'
              fatalerror=.true.
              EXIT
            ELSE
              IF (rmt0 > -9999.8) THEN
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                atoms%rmt(n)  = rmt0
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                WRITE (6,'(a9,i4,2a2,a16,f12.6)') 'for atom ',n,
     &                ' (',namat_const(z_int(n)),') changed rmt to',rmt0
              ENDIF
              IF (dx0 > -9999.8) THEN
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                atoms%dx(n)  = dx0
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                WRITE (6,'(a9,i4,2a2,a16,f12.6)') 'for atom ',n,
     &                ' (',namat_const(z_int(n)),') changed dx  to', dx0
              ENDIF
              IF (jri0 > -9998  ) THEN
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                atoms%jri(n)  = jri0
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                WRITE (6,'(a9,i4,2a2,a16,i12)') 'for atom ',n,
     &                ' (',namat_const(z_int(n)),') changed jri to',jri0
              ENDIF
              IF (lmax0 > -9998  ) THEN
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                atoms%lmax(n)  = lmax0
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                WRITE (6,'(a9,i4,2a2,a17,i12)') 'for atom ',n,
     &              ' (',namat_const(z_int(n)),') changed lmax to',lmax0
              ENDIF
              IF (lnonsph0 > -9998  ) THEN
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                atoms%lnonsph(n)  = lnonsph0
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                WRITE (6,'(a9,i4,2a2,a20,i12)') 'for atom ',n,
     &        ' (',namat_const(z_int(n)),') changed lnonsph to',lnonsph0
              ENDIF
              IF (bmu0 > -9999.8  ) THEN
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                atoms%bmu(n)  = bmu0
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                WRITE (6,'(a9,i4,2a2,a16,f12.6)') 'for atom ',n,
     &              ' (',namat_const(z_int(n)),  ') changed bmu to',bmu0
              ENDIF
              IF (ncst0 > -9998  ) THEN
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                atoms%ncst(n)  = ncst0
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                WRITE (6,'(a9,i4,2a2,a17,i12)') 'for atom ',n,
     &             ' (',namat_const(z_int(n)), ') changed ncst to',ncst0
              ENDIF
! ===> electronic configuration
              IF (econfig0.NE.'NONE') THEN
                 econfig(n) = econfig0
                 WRITE (6,'(a9,i4,2a2,a17,a80)') 'for atom ',n,
     &           ' (',namat_const(z_int(n)),') set econfig to ',econfig0
                 CALL setatom_bystr(
     >                              l_buffer,nwdd,econfig(n),
     <                          natomst,ncorest,nvalst,nelec)
                 WRITE (6,'("   corestates =",i3," with",f6.1,
     &                                 " electrons")')  ncorest,nelec(0)
                 WRITE (6,'("   valence st.=",i3," with",f6.1,
     &                                 " electrons")')   nvalst,nelec(1)
                 IF (nelec(2) /= 0) THEN
                 WRITE (6,'("second window found!")')
                 WRITE (6,'("   valence st.=",i3," with",f6.1,
     &                                 " electrons")')   nvalst,nelec(2)
                 ENDIF
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                 IF (nelec(0)+nelec(1)+nelec(2)-
     &               atoms%zatom(n)>0.01) THEN
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                    CALL juDFT_error
     +                   ("econfig does not fit to this atom type!"
     +                   ,calledby ="atom_input")
                 ENDIF
                 IF (ncst0 > -9998  ) THEN
                   IF (ncorest /= ncst0) THEN
                     WRITE (6,'("  ==> core-states (ncst):",i3,
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     &                              " =/= (econfig):",i3)') 
     &                        atoms%ncst,ncorest
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                     CALL juDFT_error
     +                    ("econfig does not fit to the specified ncst"
     +                    ,calledby ="atom_input")
                   ENDIF
                 ELSE
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                   atoms%ncst(n) = ncorest
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                 ENDIF
              ENDIF
! ===> local orbitals
              IF (lo0 /= ' ') THEN
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                WRITE (6,'(a6,i3,a7,i3,a3,a80)')
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     &                     "nlod =",nlod0," llod =",llod," : ",lo0
                lo(n)      = lo0
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                IF (nlod0 > atoms%nlod)  
     &             CALL juDFT_error("atom_input: too "
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     &                              //"many lo",calledby="atom_input")

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                atoms%nlo(n) = len_trim(lo(n))/2
                DO i = 1, atoms%nlo(n)
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                  j = 2*i
                  DO l = 0, 3
                    IF (lo(n)(j:j) == lotype(l)) THEN
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                      atoms%llo(i,n) = l
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                    ENDIF
                  ENDDO
                  j = j - 1
                  READ (lo(n)(j:j),*) lonqn(i,n)
                ENDDO
                WRITE (6,'("   nlo(",i3,") = ",i2," llo = ",8i2)') n,
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     &                    atoms%nlo(n),(atoms%llo(i,n),i=1,atoms%nlo(n))
                WRITE (6,'("   lonqn = ",8i2)') 
     &                    (lonqn(i,n),i=1,atoms%nlo(n))
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              ENDIF
              idone(n)   = .true.
            ENDIF
          ENDDO
        ENDIF

!===> not an atom related namelist, we are done
      ELSE
        exit loop
      ENDIF

      nbuffer = 0
      ENDDO loop

 999  CONTINUE
      IF (fatalerror) 
     &   CALL juDFT_error("ERROR(S) reading input. Check output for "
     &                  //"details.",calledby="atom_input")

!----------- adjust the core-levels, lo's and the energy parameters ----

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      coreqn(1:2,1:nstd,1:atoms%ntype) = 0
      coreocc(1:nstd,1:atoms%ntype) = -1.0
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      nel = 0
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      IF ( ANY(atoms%bmu(:) > 0.0) ) input%jspins=2 

      ALLOCATE (enpara%el0(0:3,atoms%ntype,input%jspins))
      ALLOCATE (enpara%evac0(2,input%jspins))
      ALLOCATE (enpara%lchange(0:3,atoms%ntype,input%jspins))
      ALLOCATE (enpara%lchg_v(2,input%jspins))
      ALLOCATE (enpara%skiplo(atoms%ntype,input%jspins))
      ALLOCATE (enpara%ello0(atoms%nlod,atoms%ntype,input%jspins))
      ALLOCATE (enpara%llochg(atoms%nlod,atoms%ntype,input%jspins))
      ALLOCATE (enpara%enmix(input%jspins))

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      enpara%el0 = -9999.9
      enpara%ello0 = -9999.9
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      enpara%evac0 = eVac0Default_const
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      DO n = 1, atoms%ntype
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        CALL setcore_bystr(
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     >                      n,nstd,atoms%ntype,l_buffer,
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     X                      econfig,natomst,ncorest,
     <                      coreqn,coreocc)

        IF ( coreqn(1,1,n) /= 0 ) THEN
          DO i = 1, natomst
            IF (coreqn(2,i,n) < 0) THEN
               lval(i,n) = - coreqn(2,i,n) - 1
            ELSE
               lval(i,n) = coreqn(2,i,n)
            ENDIF
          ENDDO 

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           d1  = mod(nint(atoms%zatom(n)),10)
           d10 = int( (nint(atoms%zatom(n)) + 0.5)/10 )
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          aoff = iachar('1')-1
          fname = 'corelevels.'//achar(d10+aoff)//achar(d1+aoff)
          OPEN (27,file=fname,form='formatted')
          write(27,'(i3)') natomst

          WRITE (6,*) '----------'
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          electronsOnAtom = 0
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          DO i = 1, ncorest
            WRITE(6,'("     core :",2i3,f6.1)') 
     &             coreqn(1,i,n),coreqn(2,i,n),coreocc(i,n)
            j = INT(coreocc(i,n) / 2)
            IF (coreocc(i,n) > 2*j) THEN
              j = - coreocc(i,n)
            ENDIF
            write(27,'(4i3)') coreqn(1,i,n),coreqn(2,i,n),j,j
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            xmlCoreStateNumber = 0
            SELECT CASE(coreqn(1,i,n))
               CASE (1)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 1   !(1s1/2)
               CASE (2)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 2   !(2s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 3    !(2p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 4   !(2p3/2)
               CASE (3)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 5   !(3s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 6    !(3p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 7   !(3p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 9    !(3d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 10  !(3d5/2)
               CASE (4)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 8   !(4s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 11   !(4p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 12  !(4p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 14   !(4d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 15  !(4d5/2)
                  IF(coreqn(2,i,n).EQ.3) xmlCoreStateNumber = 19   !(4f5/2)
                  IF(coreqn(2,i,n).EQ.-4) xmlCoreStateNumber = 20  !(4f7/2)
               CASE (5)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 13  !(5s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 16   !(5p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 17  !(5p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 21   !(5d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 22  !(5d5/2)
                  IF(coreqn(2,i,n).EQ.3) xmlCoreStateNumber = 26   !(5f5/2)
                  IF(coreqn(2,i,n).EQ.-4) xmlCoreStateNumber = 27  !(5f7/2)
               CASE (6)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 18  !(6s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 23   !(6p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 24  !(6p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 28   !(6d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 29  !(6d5/2)
               CASE (7)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 25  !(7s1/2)
            END SELECT
            IF(xmlCoreStateNumber.EQ.0) STOP 'Invalid core state!'
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            xmlElectronStates(xmlCoreStateNumber,n) = coreState_const
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            xmlPrintCoreStates(xmlCoreStateNumber,n) = 
     +         coreocc(i,n).NE.xmlCoreRefOccs(xmlCoreStateNumber)
            SELECT CASE(xmlCoreStateNumber)
               CASE (9:10,14:15,19:22,26:29)
                  up = MIN((xmlCoreRefOccs(xmlCoreStateNumber)/2),
     +                          coreocc(i,n))
                  dn = MAX(0.0,coreocc(i,n)-up)
               CASE DEFAULT
                  up = CEILING(coreocc(i,n)/2)
                  dn = FLOOR(coreocc(i,n)/2)
            END SELECT
            xmlCoreOccs(1,xmlCoreStateNumber,n) = up
            xmlCoreOccs(2,xmlCoreStateNumber,n) = dn
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            electronsOnAtom = electronsOnAtom + up + dn
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          ENDDO
          DO i = ncorest+1, natomst
            WRITE(6,'("  valence :",2i3,f6.1,i4,a1)') 
     &             coreqn(1,i,n),coreqn(2,i,n),coreocc(i,n),
     &                      coreqn(1,i,n),lotype(lval(i,n))
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            nel = nel + coreocc(i,n) * atoms%neq(n)
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            electronsOnAtom = electronsOnAtom + coreocc(i,n)
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c           In d and f shells a magnetic alignment of the spins
c           is preferred in the valence bands
c           Hence the up and down occupation is chosen such that
c           the total spin is maximized
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            IF ( abs(coreqn(2,i,n)+0.5) > 2.499 )
     +      THEN
              IF ( coreocc(i,n) > abs(coreqn(2,i,n)) ) THEN
                up = abs(coreqn(2,i,n))
                dn = coreocc(i,n) - abs(coreqn(2,i,n))
              ELSE
                up = coreocc(i,n)
                dn = 0
              END IF
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475
c           in s and p states equal occupation of up and down states
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            ELSE
              j = INT(coreocc(i,n) / 2)
              IF (coreocc(i,n) > 2*j) THEN
                j = - coreocc(i,n)
              ENDIF
              up = j
              dn = j
            END IF
            WRITE(27,'(4i3,i4,a1)') coreqn(1,i,n),coreqn(2,i,n),up,dn,
     &                      coreqn(1,i,n),lotype(lval(i,n))
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            xmlCoreStateNumber = 0
            SELECT CASE(coreqn(1,i,n))
               CASE (1)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 1   !(1s1/2)
               CASE (2)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 2   !(2s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 3    !(2p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 4   !(2p3/2)
               CASE (3)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 5   !(3s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 6    !(3p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 7   !(3p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 9    !(3d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 10  !(3d5/2)
               CASE (4)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 8   !(4s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 11   !(4p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 12  !(4p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 14   !(4d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 15  !(4d5/2)
                  IF(coreqn(2,i,n).EQ.3) xmlCoreStateNumber = 19   !(4f5/2)
                  IF(coreqn(2,i,n).EQ.-4) xmlCoreStateNumber = 20  !(4f7/2)
               CASE (5)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 13  !(5s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 16   !(5p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 17  !(5p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 21   !(5d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 22  !(5d5/2)
                  IF(coreqn(2,i,n).EQ.3) xmlCoreStateNumber = 26   !(5f5/2)
                  IF(coreqn(2,i,n).EQ.-4) xmlCoreStateNumber = 27  !(5f7/2)
               CASE (6)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 18  !(6s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 23   !(6p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 24  !(6p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 28   !(6d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 29  !(6d5/2)
               CASE (7)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 25  !(7s1/2)
            END SELECT
            IF(xmlCoreStateNumber.EQ.0) STOP 'Invalid valence state!'
            xmlElectronStates(xmlCoreStateNumber,n) = valenceState_const
            xmlPrintCoreStates(xmlCoreStateNumber,n) = 
     +         coreocc(i,n).NE.xmlCoreRefOccs(xmlCoreStateNumber)
!            SELECT CASE(xmlCoreStateNumber)
!               CASE (9:10,14:15,19:22,26:29)
!                  up = MIN((xmlCoreRefOccs(xmlCoreStateNumber)/2),
!     +                          coreocc(i,n))
!                  dn = MAX(0.0,coreocc(i,n)-up)
!               CASE DEFAULT
!                  up = CEILING(coreocc(i,n)/2)
!                  dn = FLOOR(coreocc(i,n)/2)
!            END SELECT
            xmlCoreOccs(1,xmlCoreStateNumber,n) = up
            xmlCoreOccs(2,xmlCoreStateNumber,n) = dn
541 542
          ENDDO
          WRITE (6,*) '----------'
543 544

5392  FORMAT (' atom type: ',i5,' protons: ',f0.8,' electrons: ',f0.8)
545
          IF (ABS(electronsOnAtom-atoms%zatom(n)).GT.1e-13) THEN
546
             WRITE(*,*) 'Note: atom is charged. Is this Intended?'
547
             WRITE(*,5392) n, atoms%zatom(n), electronsOnAtom
548
             WRITE(6,*) 'Note: atom is charged. Is this Intended?'
549
             WRITE(6,5392) n, atoms%zatom(n), electronsOnAtom
550 551
          END IF

552 553 554
          CLOSE(27)

          DO i = natomst,1,-1                    ! determine valence states
555 556
            IF (enpara%el0(lval(i,n),n,1) < -9999.8) THEN ! not processed already
              enpara%el0(lval(i,n),n,:) = REAL(coreqn(1,i,n))
557
              IF (i <= ncorest) THEN
558
                enpara%el0(lval(i,n),n,:) = coreqn(1,i,n) + 1.0 ! was already in the core
559 560 561 562
              ENDIF
            ENDIF
          ENDDO
          DO j = 0,3
563 564
            IF (enpara%el0(j,n,1) < -9999.8) THEN
              enpara%el0(j,n,:) = REAL(j+1)
565 566 567 568 569
            ENDIF
          ENDDO

        ELSE  ! determine defauts  as usual

570 571 572
          z = NINT(atoms%zatom(n))
          nlo0 = atoms%nlo(n)
          llo0 = atoms%llo(:,n)
573
          CALL atom_defaults(
574 575
     >                       n,atoms%ntype,atoms%nlod,z,atoms%neq,
     X                       ncst0,nel,atoms%nlo,atoms%llo)
576

577
          IF (atoms%ncst(n) == 0) atoms%ncst(n) = ncst0
578
          IF (lonqn(1,n) /= 0) THEN ! already set before
579 580 581 582
            DO i = 1,atoms%nlo(n)                       ! subtract lo-charge
              nel = nel - 2*(2*atoms%llo(i,n)+1)*atoms%neq(n)
              IF (atoms%llo(i,n) == 0) atoms%ncst(n) = atoms%ncst(n) + 1
              IF (atoms%llo(i,n) >  0) atoms%ncst(n) = atoms%ncst(n) + 2
583
            ENDDO
584 585 586 587 588 589
            atoms%nlo(n) = nlo0                         ! set old values
            atoms%llo(:,n) = llo0 
            DO i = 1,atoms%nlo(n)                       ! add old lo-charge
              nel = nel + 2*(2*atoms%llo(i,n)+1)*atoms%neq(n)   
              IF (atoms%llo(i,n) == 0) atoms%ncst(n) = atoms%ncst(n) - 1
              IF (atoms%llo(i,n) >  0) atoms%ncst(n) = atoms%ncst(n) - 2
590 591
            ENDDO
          ELSE
592 593
             lonqn(1:atoms%nlo(n),n) = 0 !LO check below should not be needed
                                         !for default setting of enparas
594 595 596 597 598
          ENDIF


        ENDIF

599 600 601 602 603 604
        IF (atoms%nlo(n) /= 0) THEN                    ! check for local orbitals
          DO i = 1, atoms%nlo(n)
            enpara%ello0(i,n,:) = REAL(lonqn(i,n))
            IF (lonqn(i,n) == NINT(enpara%el0(atoms%llo(i,n),n,1))) THEN  ! increase qn
              enpara%el0(atoms%llo(i,n),n,:) = 
     &           enpara%el0(atoms%llo(i,n),n,1) + 1          ! in LAPW's by 1
605 606 607
            ENDIF
          ENDDO
        ENDIF
608 609 610
        enpara%skiplo(n,:) = 0
        DO i = 1, atoms%nlo(n)
          enpara%skiplo(n,:) = enpara%skiplo(n,1) + (2*atoms%llo(i,n)+1)
611 612
        ENDDO

613 614
      ENDDO

615
      DO j = 1, input%jspins
616 617
         CALL default_enpara(j,atoms,enpara)
      END DO
618

619 620 621 622 623 624 625 626 627 628 629 630
      DO n = 1, atoms%ntype
! correct valence charge
         DO i = 1,atoms%nlo(n)
            IF (atoms%llo(i,n).GT.3) THEN
               nel = nel - 2*(2*atoms%llo(i,n)+1)*atoms%neq(n)   
               IF (atoms%llo(i,n) == 0) atoms%ncst(n) = atoms%ncst(n)+1
               IF (atoms%llo(i,n) >  0) atoms%ncst(n) = atoms%ncst(n)+2
            ELSE IF (enpara%ello0(i,n,1).GE.
     &               enpara%el0(atoms%llo(i,n),n,1)) THEN
               nel = nel - 2*(2*atoms%llo(i,n)+1)*atoms%neq(n)   
               IF (atoms%llo(i,n) == 0) atoms%ncst(n) = atoms%ncst(n)+1
               IF (atoms%llo(i,n) >  0) atoms%ncst(n) = atoms%ncst(n)+2
631 632 633 634
            END IF
         ENDDO
      ENDDO

635 636 637
      WRITE (6,'("Valence Electrons =",i5)') nel


638 639 640 641
      enpara%llochg = .FALSE.
      enpara%lchange = .FALSE.
      enpara%enmix = 1.0
      enpara%lchg_v = .TRUE.
642
      IF(juDFT_was_argument("-genEnpara")) THEN
643 644 645
         lmaxdTemp = atoms%lmaxd
         atoms%lmaxd = 3
         OPEN (40,file='enpara',form='formatted',status='unknown') ! write out an enpara-file
646
         DO j = 1, input%jspins
647
            OPEN (42)
648
            CALL w_enpara(atoms,j,input%film,enpara,42)
649 650 651 652 653 654
            CLOSE (42,status='delete')
         ENDDO
         CLOSE (40)
         atoms%lmaxd = lmaxdTemp
      END IF

655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714
      RETURN

!===> error handling

 911  CONTINUE
      WRITE (errfh,*) 'atom_input: ERROR reading input. ios  =',ios,
     &               ', line =',nline
      CALL juDFT_error("atom_input: ERROR reading input",
     &                calledby="atom_input")

 912  CONTINUE
      WRITE (errfh,*) 'atom_input: ERROR reading namelist.',
     &               ' ios =',ios,
     &               ' line =',nline
      WRITE (errfh,*) buffer(1:nbuffer)
      WRITE (errfh,*) 'The cause of this error may be ...'
      WRITE (errfh,*) '        a variable not defined in this namelist,'
      WRITE (errfh,*) '        wrong type of data for a variable.'
      CALL juDFT_error("atom_input: ERROR reading input",
     &                calledby="atom_input")

 913  CONTINUE
      WRITE (errfh,*) 'atom_input: ERROR reading record.',
     &               ' ios =',ios,
     &               ' line =',nline
      WRITE (errfh,*) buffer(1:nbuffer)
      CALL juDFT_error("atom_input: ERROR reading input",
     &                calledby="atom_input")

!----------------------------------------------------------------
      CONTAINS   ! INTERNAL subroutines
!----------------------------------------------------------------
      SUBROUTINE err( n )

      INTEGER, INTENT (IN) :: n

      WRITE(errfh,*)
      IF (n==1) THEN
        WRITE (errfh,*) 'atom_input: ERROR multiple namelists.',
     &               ' line =',nline
      ELSEIF (n==2) THEN
        WRITE (errfh,*) 'atom_input: ERROR unknown namelist.',
     &               ' line =',nline
      ELSEIF (n==3) THEN
        WRITE (errfh,*) 'atom_input: ERROR reading namelist.',
     &               ' line =',nline
      ELSE
        WRITE (errfh,*) 'atom_input: ERROR reading input.',
     &               ' line =',nline
      ENDIF
      WRITE (errfh,*) buffer(1:nbuffer)
      WRITE (errfh,*)
      fatalerror = .true.
      RETURN
      END SUBROUTINE err
!----------------------------------------------------------------
      END SUBROUTINE atom_input
!----------------------------------------------------------------
!================================================================
      SUBROUTINE read_allatoms(
715
     >                         bfh,l_buffer,
716 717 718 719 720 721 722 723
     X                         rmt,dx,jri,lmax,lnonsph,ncst,econfig,
     <                         bmu,ios)
!****************************************************************
!     reads in defaults for muffin-tin radius, mesh, etc.
!****************************************************************

      IMPLICIT NONE

724
      INTEGER, INTENT (IN)    :: bfh,l_buffer
725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742
      INTEGER, INTENT (INOUT) :: jri     ! mt radial mesh points
      INTEGER, INTENT (INOUT) :: lmax    ! max. l to include for density, overlap etc.
      INTEGER, INTENT (INOUT) :: lnonsph ! max. l for nonspherical MT-contributions
      INTEGER, INTENT (INOUT) :: ncst    ! # of core levels
      INTEGER, INTENT (OUT)   :: ios
      REAL, INTENT (INOUT)    :: rmt, dx ! muffin-tin radius and log. spacing
      REAL, INTENT (INOUT)    :: bmu     ! magnetic moment
      CHARACTER(len=l_buffer) :: econfig ! verbose electronic config

      NAMELIST /allatoms/ rmt,dx,jri,lmax,lnonsph,ncst,econfig,
     &                    bmu

      READ (bfh,allatoms,err=911,end=911,iostat=ios)

 911  CONTINUE
      END SUBROUTINE read_allatoms
!================================================================
      SUBROUTINE read_atom(
743
     >                     bfh,l_buffer,lotype,
744 745 746 747 748 749 750 751 752 753
     X                     id,z,rmt,jri,dx,lmax,lnonsph,ncst,econfig,
     <                     bmu,lo,nlod,llod,ios )
!***********************************************************************
!     reads in muffin-tin radius, mesh, etc.
!***********************************************************************

      USE m_element, ONLY : z_namat
      IMPLICIT NONE

! ... arguments ...
754
      INTEGER, INTENT (IN)     :: bfh,l_buffer
755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851
      REAL, INTENT (OUT)       :: id,z,rmt,dx,bmu
      INTEGER                  :: lmax,lnonsph,ncst,jri,nlod,llod
      CHARACTER(len=l_buffer)  :: econfig
      CHARACTER(len=80)        :: lo
      INTEGER, INTENT (OUT)    :: ios
      CHARACTER(len=1), INTENT (IN) :: lotype(0:3)

! ... internal variables ...
      INTEGER                  :: i,j,k,l,n
      REAL                     :: zz
      CHARACTER(len=2)         :: element
      CHARACTER(len=80)        :: lo1

      CHARACTER(len=2) :: lotype2(0:3)
      DATA lotype2 /'sS','pP','dD','fF'/

      NAMELIST /atom/ id,z,rmt,dx,jri,lmax,lnonsph,ncst,
     &                econfig,bmu,lo,element

      id = -9999.9
      z  = -9999.9
      element = ' '

      READ (bfh,atom,err=911,end=911,iostat=ios)

! -> determine which atom we are concerned with ...

      IF ((z < -9999.8).AND.(element.EQ.' ')) THEN
        WRITE (errfh,*)
     &       'ERROR! No element specified  in namelist atom...'
        WRITE (errfh,*) 'use z=.. or element=.. to define it!'
        ios = 3001
        RETURN
      ENDIF
      IF (id < -9999.8) THEN     ! if no id specified
        zz = REAL(z_namat(element))
        IF (z < 0.00) THEN
          IF (zz > eps) THEN
            id = zz              ! use element name
          ELSE
            id = z               ! or use "z" for id
          ENDIF
        ELSE
          IF (zz > 0 .AND. abs(zz-z)>0.5) THEN
            WRITE (warnfh,*)
            WRITE (warnfh,*) 'atom_input: WARNING! ',
     &       'z and z of specified element differ by more than 0.5. '
            WRITE (warnfh,*) '  z = ', z, 'element =',element
            WRITE (warnfh,*)
          ENDIF
        ENDIF
      ENDIF

!---> order local orbitals determine nlod, llod
      lo1 = adjustl(lo)
      lo = ' '
      i = 0
      n = 0
      DO l = 0, 3
        DO
          j = SCAN(lo1,lotype2(l))  ! search for 's' or 'S', 'p' or 'P' etc.
          IF (j > 0) THEN
            lo1(j:j) = ' '
            n = n + 1
            i = i + 1
            IF (j > 1) THEN
              k = SCAN(lo1(j-1:j-1),'123456') ! determine principal quantum number
              IF (k > 0) THEN
                lo(i:i) = lo1(j-1:j-1)
                lo1(j-1:j-1) = ' '
              ELSE
                lo(i:i) = '0'
              ENDIf
            ELSE
              lo(i:i) = '0'
            ENDIF
            i = i + 1
            lo(i:i) = lotype(l)
            nlod = max( nlod, n )
            llod = max( llod, l )
          ELSE
            EXIT
          ENDIF
        ENDDO
      ENDDO
      IF (len_trim(lo1) > 0) then
        WRITE (errfh,*) 'ERROR reading local orbital input...',lo1
        ios = 3002
      ENDIF

 911  CONTINUE
      END SUBROUTINE read_atom
!================================================================

      SUBROUTINE atom_defaults(
     >                         n,ntype,nlod,z,neq,
     X                         ncst2,nel,nlo,llo)
852
      USE m_juDFT
853 854 855 856 857 858 859 860
      IMPLICIT NONE

      INTEGER, INTENT (IN)    :: n,ntype,nlod,z
      INTEGER, INTENT (IN)    :: neq(ntype)
      INTEGER, INTENT (INOUT) :: nel,ncst2
      INTEGER, INTENT (INOUT) :: nlo(ntype),llo(nlod,ntype)
      

861 862 863 864 865 866 867
      INTEGER locore,lo
      INTEGER ncst1(0:103),nce(0:24)

!
! electrons associated with a given number of core-levels
!
      nce=-1;
868 869
      nce(0) = 0  ; nce(1) = 2  ; nce(2)= 4   ; nce(4) = 10  
      nce(5) = 12 ; nce(7) =18 ;nce(8)=20; 
870 871 872 873
      nce(9) = 28 ; nce(12) = 36; nce(14) = 46; nce(17) = 54
      nce(19) = 68; nce(21) = 78; nce(24) = 86


874 875
!
! number of core levels for each element; the INT(ncst1/100) number
876 877 878 879 880 881 882
! provides information about possible local orbitals: 
!    0  no LO
!    1  s-LO
!    2  p-LO
!    4  d-LO
!    8  f-LO
! Sums are allowed, i.e. 3 (s,p)-LO
883
!
884 885 886 887

!Defaults
      ncst1 =(/0,0,                                            0,        ! Va,H,He
     + 01, 01,                                  1, 1, 1, 1, 1, 1,        ! Li - Ne
888
     + 304,304,                                  4, 4, 4, 4, 4, 4,       ! Na - Ar
889 890 891 892 893 894 895 896
     + 307,307,307,307,307,307,307,307,207,207, 7,409,409,409,409,409,
     +                                                          409, 9,  ! K - Kr
     + 312,312,312,312,312,312,312,212,212,212,312,414,414,414,414,414,
     +                                                         414,414,  ! Rb - Xe
     + 317,317,217,217,217,217,217,217,217,217,217,17, 17,17,17,17,17,    ! Cs - Lu
     +    1119,1119,319,319,219,219,219,219,619,421,421,421,421,421,421,  ! Hf - Rn
     + 324,324,224,224,224,24,24,24,24,24,24,24, 24,24,24,24,24/)   ! Fr - Lw

897
      if (judft_was_argument("-fast_defaults")) 
898
     + ncst1 =(/0,0,                                                0,  ! Va,H,He
899 900
     +     01, 01,                                  1, 1, 1, 1, 1, 1,  ! Li - Ne
     +     04, 04,                                  4, 4, 4, 4, 4, 4,  ! Na - Ar
901 902 903 904 905 906
     +    307,307,207,207, 7, 7, 7, 7, 7, 7, 7, 7,409, 9, 9, 9, 9, 9,  ! K - Kr
     +    312,312,212,212,12,12,12,12,12,12,12,12,414,14,14,14,14,14,  ! Rb - Xe
     +    317,317,217,217,17,17,17,17,17,17,17,17, 17,17,17,17,17,     ! Cs - Lu
     +                219,19,19,19,19,19,19,19,19,421,21,21,21,21,21,  ! Hf - Rn
     +    324,324,224,224,224,24,24,24,24,24,24,24, 24,24,24,24,24/)   ! Fr - Lw

907 908 909 910

!
!--> determine core levels
!
911 912 913 914 915 916 917 918 919 920
      ncst2 = mod(ncst1( z ),100)
      lo=int(ncst1(z)/100)
      
      nel=nel+(z - nce(ncst2))*neq(n)
      nlo(n) = 0 ; locore = 0

      IF (btest(lo,0)) THEN !s-lo
         locore=locore+2
         ncst2=ncst2-1
         nlo(n)=nlo(n)+1
921
         llo(nlo(n),n)=0
922
      ENDIF
923 924 925 926
      IF (btest(lo,1)) THEN !p-lo
         locore=locore+6
         ncst2=ncst2-2
         nlo(n)=nlo(n)+1
927
         llo(nlo(n),n)=1
928 929 930 931 932
      ENDIF
      IF (btest(lo,2)) THEN !d-lo
         locore=locore+10
         ncst2=ncst2-2
         nlo(n)=nlo(n)+1
933
         llo(nlo(n),n)=2
934 935 936 937 938
      ENDIF
      IF (btest(lo,3)) THEN !f-lo
         locore=locore+14
         ncst2=ncst2-2
         nlo(n)=nlo(n)+1
939
         llo(nlo(n),n)=3
940 941 942 943
      ENDIF
      
      nel = nel +  locore  * neq(n)
      
944 945 946
      END SUBROUTINE atom_defaults

      END MODULE m_atominput