atom_input.f 38.5 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,
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     >                      atomTypeSpecies,numSpecies,
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     <                      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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      IMPLICIT NONE

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      TYPE(t_input),INTENT(INOUT)    :: input
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      TYPE(t_enpara),INTENT(OUT)     :: 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 (IN)    :: numSpecies
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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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      INTEGER, INTENT (IN)     :: atomTypeSpecies(atoms%ntype)
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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, upReal, dnReal
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      REAL    :: rmt0,dx0,bmu0,zat0,id,electronsOnAtom, electronsLeft
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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
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      CHARACTER(LEN=20) :: speciesName0
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      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      = ' '
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        speciesName0 = ''
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!--->   read namelist
        CALL read_atom(
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     >                 bfh,l_buffer,lotype,
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     <                 id,zat0,rmt0,jri0,dx0,lmax0,lnonsph0,
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     <                 ncst0,econfig0,speciesName0,bmu0,lo0,nlod0,llod,
     <                 ios)
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        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
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              IF (speciesName0.NE.'') THEN
                 atoms%speciesName(atomTypeSpecies(n)) = 
     &              TRIM(ADJUSTL(speciesName0))
                 DO i = 1, numSpecies
                    IF (i.NE.atomTypeSpecies(n)) THEN
                       IF((TRIM(ADJUSTL(speciesName0))).EQ.
     &                    (TRIM(ADJUSTL(atoms%speciesName(i))))) THEN
                          WRITE(*,*) ''
                          WRITE(*,*) 'Error for species name'
                          WRITE(*,*) TRIM(ADJUSTL(speciesName0))
                          WRITE(*,*) ''
                          CALL juDFT_error
     +                       ("Same name for different species",
     +                        calledby ="atom_input")
                       END IF
                    END IF
                 END DO
              END IF
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              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
370

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      nel = 0
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      IF ( ANY(atoms%bmu(:) > 0.0) ) input%jspins=2 

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      lmaxdTemp = atoms%lmaxd
      atoms%lmaxd = 3
377
      call enpara%init(atoms,input%jspins)
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      DO n = 1, atoms%ntype
379 380

        CALL setcore_bystr(
381
     >                      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
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          IF(.NOT.input%l_inpXML) THEN
             fname = 'corelevels.'//achar(d10+aoff)//achar(d1+aoff)
             OPEN (27,file=fname,form='formatted')
             write(27,'(i3)') natomst
          END IF
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          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
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            IF(.NOT.input%l_inpXML) THEN
               write(27,'(4i3)') coreqn(1,i,n),coreqn(2,i,n),j,j
            END IF
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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
482

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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
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             END IF
             upreal=up
             dnreal=dn
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c           in s and p states equal occupation of up and down states
496

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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
504 505
              upReal = coreocc(i,n) / 2.0
              dnReal = coreocc(i,n) / 2.0
506
            END IF
507 508 509 510
            IF(.NOT.input%l_inpXML) THEN
               WRITE(27,'(4i3,i4,a1)') coreqn(1,i,n),coreqn(2,i,n),
     &                             up,dn,coreqn(1,i,n),lotype(lval(i,n))
            END IF
511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562
            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
563 564
            xmlCoreOccs(1,xmlCoreStateNumber,n) = upReal
            xmlCoreOccs(2,xmlCoreStateNumber,n) = dnReal
565 566
          ENDDO
          WRITE (6,*) '----------'
567 568

5392  FORMAT (' atom type: ',i5,' protons: ',f0.8,' electrons: ',f0.8)
569
          IF (ABS(electronsOnAtom-atoms%zatom(n)).GT.1e-13) THEN
570
             WRITE(*,*) 'Note: atom is charged. Is this Intended?'
571
             WRITE(*,5392) n, atoms%zatom(n), electronsOnAtom
572
             WRITE(6,*) 'Note: atom is charged. Is this Intended?'
573
             WRITE(6,5392) n, atoms%zatom(n), electronsOnAtom
574 575
          END IF

576
          IF(.NOT.input%l_inpXML) CLOSE(27)
577 578

          DO i = natomst,1,-1                    ! determine valence states
579 580
            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))
581
              IF (i <= ncorest) THEN
582
                enpara%el0(lval(i,n),n,:) = coreqn(1,i,n) + 1.0 ! was already in the core
583 584 585 586
              ENDIF
            ENDIF
          ENDDO
          DO j = 0,3
587 588
            IF (enpara%el0(j,n,1) < -9999.8) THEN
              enpara%el0(j,n,:) = REAL(j+1)
589 590 591 592 593
            ENDIF
          ENDDO

        ELSE  ! determine defauts  as usual

594 595 596
          z = NINT(atoms%zatom(n))
          nlo0 = atoms%nlo(n)
          llo0 = atoms%llo(:,n)
597
          CALL atom_defaults(
598 599
     >                       n,atoms%ntype,atoms%nlod,z,atoms%neq,
     X                       ncst0,nel,atoms%nlo,atoms%llo)
600

601
          IF (atoms%ncst(n) == 0) atoms%ncst(n) = ncst0
602
          IF (lonqn(1,n) /= 0) THEN ! already set before
603 604 605 606
            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
607
            ENDDO
608 609 610 611 612 613
            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
614 615
            ENDDO
          ELSE
616 617
             lonqn(1:atoms%nlo(n),n) = 0 !LO check below should not be needed
                                         !for default setting of enparas
618 619
          ENDIF

620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645
          IF(juDFT_was_argument("-electronConfig")) THEN
             electronsLeft = NINT(atoms%zatom(n))
             DO i = 1, 29
                electronsLeft = electronsLeft - xmlCoreRefOccs(i)
                IF(electronsLeft.GT.-xmlCoreRefOccs(i)+eps) THEN
                   natomst = i
                   IF(electronsLeft.LT.-eps) THEN
                      xmlPrintCoreStates(i,n) = .TRUE.
                      SELECT CASE(i)
                         CASE (9:10,14:15,19:22,26:29)
                            up = MIN((xmlCoreRefOccs(i)/2),
     +                               -electronsLeft)
                            dn = MAX(0.0,(-electronsLeft)-up)
                         CASE DEFAULT
                            up = CEILING((-electronsLeft)/2)
                            dn = FLOOR((-electronsLeft)/2)
                      END SELECT
                      xmlCoreOccs(1,i,n) = up
                      xmlCoreOccs(2,i,n) = dn
                   END IF
                END IF
             END DO
             xmlElectronStates(1:atoms%ncst(n),n) = coreState_const
             xmlElectronStates(atoms%ncst(n)+1:natomst,n) = 
     +          valenceState_const
          END IF
646 647 648

        ENDIF

649 650 651 652 653 654
        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
655 656 657
            ENDIF
          ENDDO
        ENDIF
658 659
        enpara%skiplo(n,:) = 0
        DO i = 1, atoms%nlo(n)
660
          enpara%qn_ello(i,n,:) = enpara%qn_el(atoms%llo(i,n),n,:) - 1
661
          enpara%skiplo(n,:) = enpara%skiplo(n,1) + (2*atoms%llo(i,n)+1)
662 663
        ENDDO

664 665 666 667 668 669 670 671 672
      ENDDO

      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
673 674
            ELSE IF (enpara%qn_ello(i,n,1).GE.
     &               enpara%qn_el(atoms%llo(i,n),n,1)) THEN
675 676 677
               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
678 679 680 681
            END IF
         ENDDO
      ENDDO

682 683 684
      WRITE (6,'("Valence Electrons =",i5)') nel


685 686 687 688
      enpara%llochg = .FALSE.
      enpara%lchange = .FALSE.
      enpara%enmix = 1.0
      enpara%lchg_v = .TRUE.
689
      IF(juDFT_was_argument("-genEnpara")) THEN
690
         CALL enpara%write(atoms,input%jspins,input%film)
691
      END IF
692
      atoms%lmaxd = lmaxdTemp
693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752
      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(
753
     >                         bfh,l_buffer,
754 755 756 757 758 759 760 761
     X                         rmt,dx,jri,lmax,lnonsph,ncst,econfig,
     <                         bmu,ios)
!****************************************************************
!     reads in defaults for muffin-tin radius, mesh, etc.
!****************************************************************

      IMPLICIT NONE

762
      INTEGER, INTENT (IN)    :: bfh,l_buffer
763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780
      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(
781
     >                     bfh,l_buffer,lotype,
782
     X                     id,z,rmt,jri,dx,lmax,lnonsph,ncst,econfig,
783
     <                     speciesName,bmu,lo,nlod,llod,ios )
784 785 786 787 788 789 790 791
!***********************************************************************
!     reads in muffin-tin radius, mesh, etc.
!***********************************************************************

      USE m_element, ONLY : z_namat
      IMPLICIT NONE

! ... arguments ...
792 793 794 795 796 797 798 799
      INTEGER, INTENT (IN)           :: bfh,l_buffer
      REAL, INTENT (OUT)             :: id,z,rmt,dx,bmu
      INTEGER                        :: lmax,lnonsph,ncst,jri,nlod,llod
      CHARACTER(len=l_buffer)        :: econfig
      CHARACTER(len=80)              :: lo
      CHARACTER(len=20), INTENT(OUT) :: speciesName
      INTEGER, INTENT (OUT)          :: ios
      CHARACTER(len=1), INTENT (IN)  :: lotype(0:3)
800 801 802 803 804

! ... internal variables ...
      INTEGER                  :: i,j,k,l,n
      REAL                     :: zz
      CHARACTER(len=2)         :: element
805
      CHARACTER(len=20)        :: name
806 807 808 809 810 811
      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,
812
     &                econfig,bmu,lo,element,name
813 814 815 816

      id = -9999.9
      z  = -9999.9
      element = ' '
817 818
      speciesName = ''
      name = ''
819 820 821

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

822 823
      speciesName = TRIM(ADJUSTL(name))

824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895
! -> 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)
896
      USE m_juDFT
897 898 899 900 901 902 903 904
      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)
      

905 906 907 908 909 910 911
      INTEGER locore,lo
      INTEGER ncst1(0:103),nce(0:24)

!
! electrons associated with a given number of core-levels
!
      nce=-1;
912 913
      nce(0) = 0  ; nce(1) = 2  ; nce(2)= 4   ; nce(4) = 10  
      nce(5) = 12 ; nce(7) =18 ;nce(8)=20; 
914 915 916 917
      nce(9) = 28 ; nce(12) = 36; nce(14) = 46; nce(17) = 54
      nce(19) = 68; nce(21) = 78; nce(24) = 86


918 919
!
! number of core levels for each element; the INT(ncst1/100) number
920 921 922 923 924 925 926
! 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
927
!
928 929 930

!Defaults
      ncst1 =(/0,0,                                            0,        ! Va,H,He
931 932 933
     + 01, 01,                                         1, 1, 1, 1, 1, 1,        ! Li - Ne
     + 304,304,                                        4, 4, 4, 4, 4, 4,       ! Na - Ar
     + 307,307,307,307,307,307,307,307,207,207, 7,  7,409,409,409,409,
934
     +                                                          409, 9,  ! K - Kr
935
     + 312,312,312,312,312,312,312,212,212,212,312,212,414,414,414,414,
936 937
     +                                                         414,414,  ! Rb - Xe
     + 317,317,217,217,217,217,217,217,217,217,217,17, 17,17,17,17,17,    ! Cs - Lu
938
     +    1119,1119,319,319,219,219,219,219,219,421,421,421,421,421,421,  ! Hf - Rn
939 940
     + 324,324,224,224,224,24,24,24,24,24,24,24, 24,24,24,24,24/)   ! Fr - Lw

941
      if (judft_was_argument("-fast_defaults")) 
942
     + ncst1 =(/0,0,                                                0,  ! Va,H,He
943 944
     +     01, 01,                                  1, 1, 1, 1, 1, 1,  ! Li - Ne
     +     04, 04,                                  4, 4, 4, 4, 4, 4,  ! Na - Ar
945 946 947 948 949 950
     +    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

951 952 953 954

!
!--> determine core levels
!
955 956 957 958 959 960 961 962 963 964
      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
965
         llo(nlo(n),n)=0
966
      ENDIF
967 968 969 970
      IF (btest(lo,1)) THEN !p-lo
         locore=locore+6
         ncst2=ncst2-2
         nlo(n)=nlo(n)+1
971
         llo(nlo(n),n)=1
972 973 974 975 976
      ENDIF
      IF (btest(lo,2)) THEN !d-lo
         locore=locore+10
         ncst2=ncst2-2
         nlo(n)=nlo(n)+1
977
         llo(nlo(n),n)=2
978 979 980 981 982
      ENDIF
      IF (btest(lo,3)) THEN !f-lo
         locore=locore+14
         ncst2=ncst2-2
         nlo(n)=nlo(n)+1
983
         llo(nlo(n),n)=3
984 985 986 987
      ENDIF
      
      nel = nel +  locore  * neq(n)
      
988 989 990
      END SUBROUTINE atom_defaults

      END MODULE m_atominput