r_inpXML.F90 76.1 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_rinpXML

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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!
!!! The routine r_inpXML reads in the inp.xml file
!!!
!!!                               GM'16
!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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CONTAINS
SUBROUTINE r_inpXML(&
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                     atoms,obsolete,vacuum,input,stars,sliceplot,banddos,dimension,&
                     cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,enpara,&
                     noel,namex,relcor,a1,a2,a3,scale,dtild,xmlElectronStates,&
                     xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType,&
                     l_kpts,l_gga)
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  USE iso_c_binding
  USE m_juDFT
  USE m_types
  USE m_symdata , ONLY : nammap, ord2, l_c2
  USE m_rwsymfile
  USE m_xmlIntWrapFort
  USE m_inv3
  USE m_spg2set
  USE m_closure, ONLY : check_close
  USE m_symproperties
  USE m_calculator
  USE m_icorrkeys
  USE m_constants
  USE m_hybridmix, ONLY : aMix_VHSE, omega_VHSE
  USE m_inpeig
  USE m_sort
  USE m_enpara,    ONLY : r_enpara

  IMPLICIT NONE

  TYPE(t_input),INTENT(INOUT)   :: input
  TYPE(t_sym),INTENT(INOUT)     :: sym
  TYPE(t_stars),INTENT(INOUT)   :: stars 
  TYPE(t_atoms),INTENT(INOUT)   :: atoms
  TYPE(t_vacuum),INTENT(INOUT)   :: vacuum
  TYPE(t_obsolete),INTENT(INOUT) :: obsolete
  TYPE(t_kpts),INTENT(INOUT)     :: kpts
  TYPE(t_oneD),INTENT(INOUT)     :: oneD
  TYPE(t_hybrid),INTENT(INOUT)   :: hybrid
  TYPE(t_Jij),INTENT(INOUT)      :: Jij
  TYPE(t_cell),INTENT(INOUT)     :: cell
  TYPE(t_banddos),INTENT(INOUT)  :: banddos
  TYPE(t_sliceplot),INTENT(INOUT):: sliceplot
  TYPE(t_xcpot),INTENT(INOUT)    :: xcpot
  TYPE(t_noco),INTENT(INOUT)     :: noco
  TYPE(t_dimension),INTENT(OUT)  :: dimension
  TYPE(t_enpara)   ,INTENT(OUT)  :: enpara
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  LOGICAL, INTENT(OUT)           :: l_kpts, l_gga
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  INTEGER,          ALLOCATABLE, INTENT(INOUT) :: xmlElectronStates(:,:)
  INTEGER,          ALLOCATABLE, INTENT(INOUT) :: atomTypeSpecies(:)
  INTEGER,          ALLOCATABLE, INTENT(INOUT) :: speciesRepAtomType(:)
  REAL,             ALLOCATABLE, INTENT(INOUT) :: xmlCoreOccs(:,:,:)
  LOGICAL,          ALLOCATABLE, INTENT(INOUT) :: xmlPrintCoreStates(:,:)
  CHARACTER(len=3), ALLOCATABLE, INTENT(INOUT) :: noel(:)
  CHARACTER(len=4), INTENT(OUT)  :: namex
  CHARACTER(len=12), INTENT(OUT) :: relcor
  REAL, INTENT(OUT)              :: a1(3),a2(3),a3(3)
  REAL, INTENT(OUT)              :: scale, dtild
  
  CHARACTER(len=8) :: name(10)
  
  !+odim
  INTEGER MM,vM,m_cyl
  LOGICAL invs1,zrfs1
  INTEGER chi,rot
  LOGICAL d1,band
  NAMELIST /odim/ d1,MM,vM,m_cyl,chi,rot,invs1,zrfs1
  !-odim
  ! ..
  ! ..  Local Variables
  REAL     :: scpos  ,zc   
  INTEGER ieq,i,k,na,n,ii
  REAL s3,ah,a,hs2,rest
  LOGICAL l_hyb,l_sym,ldum
  INTEGER :: ierr
  ! ..
  !...  Local Arrays
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  !   CHARACTER :: helpchar(atoms%ntype)
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  CHARACTER(len=  4) :: chntype
  CHARACTER(len= 41) :: chform
  CHARACTER(len=100) :: line
  
  !     added for HF and hybrid functionals
  REAL                  ::  aMix,omega
  INTEGER               :: idum
  CHARACTER (len=1)     ::  check

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  CHARACTER(len=20) :: tempNumberString
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  CHARACTER(len=150) :: format
  CHARACTER(len=20) :: mixingScheme
  CHARACTER(len=10) :: loType
  LOGICAL :: kptGamma, l_relcor
  INTEGER :: iAtomType, startCoreStates, endCoreStates
  CHARACTER(len=100) :: xPosString, yPosString, zPosString
  CHARACTER(len=200) :: coreStatesString
  !   REAL :: tempTaual(3,atoms%nat)
  REAL             :: coreStateOccs(29,2)
  INTEGER          :: coreStateNprnc(29), coreStateKappa(29)
  INTEGER          :: speciesXMLElectronStates(29)
  REAL             :: speciesXMLCoreOccs(2,29)
  LOGICAL          :: speciesXMLPrintCoreStates(29)

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  INTEGER            :: iType, iLO, iSpecies, lNumCount, nNumCount, iLLO, jsp, j, l, absSum
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  INTEGER            :: numberNodes, nodeSum, numSpecies, n2spg, n1, n2, ikpt, iqpt
  INTEGER            :: atomicNumber, coreStates, gridPoints, lmax, lnonsphr, lmaxAPW
  INTEGER            :: latticeDef, symmetryDef, nop48, firstAtomOfType, errorStatus
  INTEGER            :: loEDeriv, ntp1, ios, ntst, jrc, minNeigd, providedCoreStates, providedStates
  INTEGER            :: nv, nv2, kq1, kq2, kq3, nprncTemp, kappaTemp
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  INTEGER            :: ldau_l(4), numVac, numU
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  INTEGER            :: speciesEParams(0:3)
  INTEGER            :: mrotTemp(3,3,48)
  REAL               :: tauTemp(3,48)
  REAL               :: bk(3)
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  LOGICAL            :: flipSpin, l_eV, invSym, l_qfix, relaxX, relaxY, relaxZ
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  LOGICAL            :: l_vca, coreConfigPresent, l_enpara, l_orbcomp
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  REAL               :: magMom, radius, logIncrement, qsc(3), latticeScale, dr
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  REAL               :: aTemp, zp, rmtmax, sumWeight, ldau_u(4), ldau_j(4), tempReal
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  REAL               :: weightScale, eParamUp, eParamDown
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  LOGICAL            :: l_amf(4)
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  REAL, PARAMETER    :: boltzmannConst = 3.1668114e-6 ! value is given in Hartree/Kelvin



  CHARACTER(LEN=200,KIND=c_char) :: schemaFilename, docFilename
  CHARACTER(LEN=255) :: valueString, lString, nString, token
  CHARACTER(LEN=255) :: xPathA, xPathB, xPathC, xPathD, xPathE
  CHARACTER(LEN=11)  :: latticeType
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  CHARACTER(LEN=50)  :: versionString
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  INTEGER, ALLOCATABLE :: lNumbers(:), nNumbers(:), speciesLLO(:)
  INTEGER, ALLOCATABLE :: loOrderList(:)
  INTEGER, ALLOCATABLE :: speciesNLO(:)
  INTEGER, ALLOCATABLE :: multtab(:,:), invOps(:), optype(:)
  INTEGER, ALLOCATABLE :: lmx1(:), nq1(:), nlhtp1(:)
  INTEGER, ALLOCATABLE :: speciesLOEDeriv(:)
  REAL,    ALLOCATABLE :: speciesLOeParams(:), speciesLLOReal(:)

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! Variables for MT radius testing:

  REAL                 :: dtild1,kmax1,dvac1
  LOGICAL              :: l_test
  INTEGER, ALLOCATABLE :: jri1(:), lmax1(:)
  REAL, ALLOCATABLE    :: rmt1(:), dx1(:)

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  EXTERNAL prp_xcfft_box

  interface
     function dropInputSchema() bind(C, name="dropInputSchema")
       use iso_c_binding
       INTEGER(c_int) dropInputSchema
     end function dropInputSchema
  end interface

  errorStatus = 0
  errorStatus = dropInputSchema()
  IF(errorStatus.NE.0) THEN
     STOP 'Error: Cannot print out FleurInputSchema.xsd'
  END IF

  schemaFilename = "FleurInputSchema.xsd"//C_NULL_CHAR
  docFilename = "inp.xml"//C_NULL_CHAR

  !TODO! these switches should be in the inp-file
  input%l_core_confpot=.true. !former CPP_CORE
  input%l_useapw=.false.   !former CPP_APW
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  !WRITE(*,*) 'Start reading of inp.xml file'
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  CALL xmlInitInterface()
  CALL xmlParseSchema(schemaFilename)
  CALL xmlParseDoc(docFilename)
  CALL xmlValidateDoc()
  CALL xmlInitXPath()

  ! Check version of inp.xml
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  versionString = xmlGetAttributeValue('/fleurInput/@fleurInputVersion')
  IF((TRIM(ADJUSTL(versionString)).NE.'0.27').AND.(TRIM(ADJUSTL(versionString)).NE.'0.28')) THEN
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     STOP 'version number of inp.xml file is not compatible with this fleur version'
  END IF

  ! Get number of atoms, atom types, and atom species

  numberNodes = xmlGetNumberOfNodes('/fleurInput/atomGroups/atomGroup/relPos')
  numberNodes = numberNodes + xmlGetNumberOfNodes('/fleurInput/atomGroups/atomGroup/absPos')
  numberNodes = numberNodes + xmlGetNumberOfNodes('/fleurInput/atomGroups/atomGroup/filmPos')

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  atoms%nat = numberNodes
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  numberNodes = xmlGetNumberOfNodes('/fleurInput/atomGroups/atomGroup')

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  atoms%ntype = numberNodes
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  numSpecies = xmlGetNumberOfNodes('/fleurInput/atomSpecies/species')

  ALLOCATE(atoms%nz(atoms%ntype))     !nz and zatom have the same content!
  ALLOCATE(atoms%zatom(atoms%ntype))  !nz and zatom have the same content!
  ALLOCATE(atoms%jri(atoms%ntype))
  ALLOCATE(atoms%dx(atoms%ntype))
  ALLOCATE(atoms%lmax(atoms%ntype))
  ALLOCATE(atoms%nlo(atoms%ntype))
  ALLOCATE(atoms%ncst(atoms%ntype))
  ALLOCATE(atoms%lnonsph(atoms%ntype))
  ALLOCATE(atoms%nflip(atoms%ntype))
  ALLOCATE(atoms%l_geo(atoms%ntype))
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  ALLOCATE(atoms%lda_u(4*atoms%ntype))
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  ALLOCATE(atoms%bmu(atoms%ntype))
  ALLOCATE(atoms%relax(3,atoms%ntype))
  ALLOCATE(atoms%neq(atoms%ntype))
  ALLOCATE(atoms%taual(3,atoms%nat))
  ALLOCATE(atoms%pos(3,atoms%nat))
  ALLOCATE(atoms%rmt(atoms%ntype))
  ALLOCATE(atoms%numStatesProvided(atoms%ntype))

  ALLOCATE(atoms%ncv(atoms%ntype)) ! For what is this?
  ALLOCATE(atoms%ngopr(atoms%nat)) ! For what is this?
  ALLOCATE(atoms%lapw_l(atoms%ntype)) ! Where do I put this?
  ALLOCATE(atoms%invsat(atoms%nat)) ! Where do I put this?

  ALLOCATE(noco%soc_opt(atoms%ntype+2),noco%l_relax(atoms%ntype),noco%b_con(2,atoms%ntype))
  ALLOCATE(noco%alphInit(atoms%ntype),noco%alph(atoms%ntype),noco%beta(atoms%ntype))

  ALLOCATE (Jij%alph1(atoms%ntype),Jij%l_magn(atoms%ntype),Jij%M(atoms%ntype))
  ALLOCATE (Jij%magtype(atoms%ntype),Jij%nmagtype(atoms%ntype))

  DEALLOCATE(atomTypeSpecies,speciesRepAtomType)
  ALLOCATE(atomTypeSpecies(atoms%ntype))
  ALLOCATE(speciesRepAtomType(numSpecies))
  atomTypeSpecies = -1
  speciesRepAtomType = -1

  DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
  ALLOCATE(xmlElectronStates(29,atoms%ntype))
  ALLOCATE(xmlPrintCoreStates(29,atoms%ntype))
  ALLOCATE(xmlCoreOccs(2,29,atoms%ntype))
  xmlElectronStates = noState_const
  xmlPrintCoreStates = .FALSE.
  xmlCoreOccs = 0.0

  ALLOCATE (kpts%ntetra(4,kpts%ntet),kpts%voltet(kpts%ntet))

  ! Read in constants

  xPathA = '/fleurInput/constants/constant'
  numberNodes = xmlGetNumberOfNodes(xPathA)
  DO i = 1, numberNodes
     WRITE(xPathB,*) TRIM(ADJUSTL(xPathA)), '[',i,']'
     tempReal = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@value'))
     valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@name')
     CALL ASSIGN_var(valueString,tempReal)
  END DO
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Comment section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

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  input%comment = '        '
  xPathA = '/fleurInput/comment'
  valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
  DO i = 1, LEN(TRIM(ADJUSTL(valueString)))
     IF (valueString(i:i).EQ.achar(10)) valueString(i:i) = ' ' !remove line breaks
  END DO
  valueString = TRIM(ADJUSTL(valueString))
  DO i = 1, 10
     j = (i-1) * 8 + 1
     input%comment(i) = valueString(j:j+7)
  END DO
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of calculationSetup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

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  ! Read general cutoff parameters

  input%rkmax = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/cutoffs/@Kmax'))
  stars%gmax = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/cutoffs/@Gmax'))

  xPathA = '/fleurInput/calculationSetup/cutoffs/@GmaxXC'
  numberNodes = xmlGetNumberOfNodes(xPathA)
  xcpot%gmaxxc = stars%gmax
  IF(numberNodes.EQ.1) THEN
     xcpot%gmaxxc = evaluateFirstOnly(xmlGetAttributeValue(xPathA))
  END IF
  stars%gmaxInit = stars%gmax

  xPathA = '/fleurInput/calculationSetup/cutoffs/@numbands'
  numberNodes = xmlGetNumberOfNodes(xPathA)
  dimension%neigd = 0
  IF(numberNodes.EQ.1) THEN
     valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
     IF(TRIM(ADJUSTL(valueString)).EQ.'all') THEN
        STOP 'Feature to calculate all eigenfunctions not yet implemented.'
     ELSE
        READ(valueString,*) dimension%neigd
     END IF
  END IF

  ! Read SCF loop parametrization

  input%itmax = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@itmax'))
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  input%minDistance = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@minDistance'))
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  input%maxiter = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@maxIterBroyd'))

  valueString = TRIM(ADJUSTL(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@imix')))
  SELECT CASE (valueString)
  CASE ('straight')
     input%imix = 1
  CASE ('Broyden1')
     input%imix = 3
  CASE ('Broyden2')
     input%imix = 5
  CASE ('Anderson')
     input%imix = 7
  CASE DEFAULT
     STOP 'Error: unknown mixing scheme selected!'
  END SELECT

  input%alpha = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@alpha'))
  input%spinf = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@spinf'))

  ! Get parameters for core electrons

  input%ctail = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@ctail'))
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  IF((TRIM(ADJUSTL(versionString)).EQ.'0.27')) THEN
     input%coretail_lmax = 99
  ELSE
     input%coretail_lmax = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@coretail_lmax'))
  END IF
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  input%frcor = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@frcor'))
  input%kcrel = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@kcrel'))

  ! Read in magnetism parameters

  input%jspins = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@jspins'))
  noco%l_noco = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@l_noco'))
  Jij%l_J = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@l_J'))
  input%swsp = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@swsp'))
  input%lflip = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@lflip'))

  dimension%jspd = input%jspins

  ! Read in Brillouin zone integration parameters

  kpts%nkpt3 = 0
  kpts%nmop = 0
  l_kpts = .FALSE.

  valueString = TRIM(ADJUSTL(xmlGetAttributeValue('/fleurInput/calculationSetup/bzIntegration/@mode')))
  SELECT CASE (valueString)
  CASE ('hist')
     input%gauss = .FALSE.
     input%tria = .FALSE.
  CASE ('gauss')
     input%gauss = .TRUE.
     input%tria = .FALSE.
  CASE ('tria')
     input%gauss = .FALSE.
     input%tria = .TRUE.
  CASE DEFAULT
     STOP 'Invalid bzIntegration mode selected!'
  END SELECT

  nodeSum = 0
  xPathA = '/fleurInput/calculationSetup/bzIntegration/@fermiSmearingEnergy'
  numberNodes = xmlGetNumberOfNodes(xPathA)
  nodeSum = nodeSum + numberNodes
  IF (numberNodes.EQ.1) THEN
     input%tkb = evaluateFirstOnly(xmlGetAttributeValue(xPathA))
  END IF
  xPathA = '/fleurInput/calculationSetup/bzIntegration/@fermiSmearingTemp'
  numberNodes = xmlGetNumberOfNodes(xPathA)
  nodeSum = nodeSum + numberNodes
  IF (numberNodes.EQ.1) THEN
     input%tkb = evaluateFirstOnly(xmlGetAttributeValue(xPathA))
     input%tkb = boltzmannConst * input%tkb
  END IF
  IF(nodeSum.GE.2) THEN
     STOP 'Error: Multiple fermi Smearing parameters provided in input file!'
  END IF

  xPathA = '/fleurInput/calculationSetup/bzIntegration/@valenceElectrons'
  numberNodes = xmlGetNumberOfNodes(xPathA)
  IF (numberNodes.EQ.1) THEN
     input%zelec = evaluateFirstOnly(xmlGetAttributeValue(xPathA))
  ELSE
     STOP 'Error: Optionality of valence electrons in input file not yet implemented!'
  END IF

  ! Option kPointMesh
  xPathA = '/fleurInput/calculationSetup/bzIntegration/kPointMesh'
  numberNodes = xmlGetNumberOfNodes(xPathA)
  IF (numberNodes.EQ.1) THEN
     l_kpts = .FALSE.
     kpts%nkpt3(1) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@nx'))
     kpts%nkpt3(2) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@ny'))
     kpts%nkpt3(3) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@nz'))
     kpts%l_gamma = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@gamma'))
     kpts%nmop(1) = kpts%nkpt3(1)
     kpts%nmop(2) = kpts%nkpt3(2)
     kpts%nmop(3) = kpts%nkpt3(3)
     kpts%nkpt = kpts%nkpt3(1) * kpts%nkpt3(2) * kpts%nkpt3(3)
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     kpts%specificationType = 2
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  END IF

  ! Option kPointCount
  xPathA = '/fleurInput/calculationSetup/bzIntegration/kPointCount'
  numberNodes = xmlGetNumberOfNodes(xPathA)
  IF (numberNodes.EQ.1) THEN
     l_kpts = .FALSE.
     kpts%nkpt = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@count'))
     kpts%l_gamma = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@gamma'))
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     kpts%nkpt = kpts%nkpt
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     kpts%specificationType = 1
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     ALLOCATE(kpts%bk(3,kpts%nkpt))
     ALLOCATE(kpts%wtkpt(kpts%nkpt))
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     kpts%bk = 0.0
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     kpts%wtkpt = 0.0
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     kpts%posScale = 1.0

     numberNodes = xmlGetNumberOfNodes('/fleurInput/calculationSetup/bzIntegration/kPointCount/specialPoint')
     IF(numberNodes.EQ.1) THEN
        STOP 'Error: Single special k point provided. This does not make sense!'
     END IF
     kpts%numSpecialPoints = numberNodes
     IF(kpts%numSpecialPoints.GE.2) THEN
        DEALLOCATE(kpts%specialPoints)
        ALLOCATE(kpts%specialPoints(3,kpts%numSpecialPoints))
        ALLOCATE(kpts%specialPointNames(kpts%numSpecialPoints))
        DO i = 1, kpts%numSpecialPoints
           WRITE(xPathA,*) '/fleurInput/calculationSetup/bzIntegration/kPointCount/specialPoint[',i,']'
           valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
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           kpts%specialPoints(1,i) = evaluatefirst(valueString)
           kpts%specialPoints(2,i) = evaluatefirst(valueString)
           kpts%specialPoints(3,i) = evaluatefirst(valueString)
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           kpts%specialPointNames(i) = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@name')
        END DO
     END IF
  ELSE
     DEALLOCATE(kpts%specialPoints)
     ALLOCATE(kpts%specialPoints(3,kpts%numSpecialPoints))
     ALLOCATE(kpts%specialPointNames(kpts%numSpecialPoints))
  END IF

  ! Option kPointList
  numberNodes = xmlGetNumberOfNodes('/fleurInput/calculationSetup/bzIntegration/kPointList')
  IF (numberNodes.EQ.1) THEN
     l_kpts = .TRUE.
     numberNodes = xmlGetNumberOfNodes('/fleurInput/calculationSetup/bzIntegration/kPointList/kPoint')
     kpts%nkpt = numberNodes
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     kpts%nkpt = numberNodes
     ALLOCATE(kpts%bk(3,kpts%nkpt))
     ALLOCATE(kpts%wtkpt(kpts%nkpt))
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     kpts%bk = 0.0
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     kpts%wtkpt = 0.0
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     kpts%specificationType = 3
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     kpts%posScale = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/bzIntegration/kPointList/@posScale'))
     weightScale = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/bzIntegration/kPointList/@weightScale'))

     DO i = 1, kpts%nkpt
        WRITE(xPathA,*) '/fleurInput/calculationSetup/bzIntegration/kPointList/kPoint[',i,']'
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
        READ(valueString,*) kpts%bk(1,i), kpts%bk(2,i), kpts%bk(3,i)
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        kpts%wtkpt(i) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@weight'))
        kpts%wtkpt(i) = kpts%wtkpt(i) / weightScale
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     END DO
  END IF

  ! Read in optional SOC parameters if present

  xPathA = '/fleurInput/calculationSetup/soc'
  numberNodes = xmlGetNumberOfNodes(xPathA)

  noco%l_soc = .FALSE.
  noco%theta = 0.0
  noco%phi = 0.0
  noco%soc_opt(atoms%ntype+2) = .FALSE.
  noco%soc_opt(atoms%ntype+1) = .FALSE.

  IF (numberNodes.EQ.1) THEN
     noco%theta = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@theta'))
     noco%phi = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@phi'))
     noco%l_soc = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_soc'))
     noco%soc_opt(atoms%ntype+2) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@spav'))
     noco%soc_opt(atoms%ntype+1) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@off'))
  END IF

  ! Read in optional noco parameters if present

  xPathA = '/fleurInput/calculationSetup/nocoParams'
  numberNodes = xmlGetNumberOfNodes(xPathA)

  noco%l_ss = .FALSE.
  noco%l_mperp = .FALSE.
  noco%l_constr = .FALSE.
  Jij%l_disp = .FALSE.
  input%sso_opt = .FALSE.
  noco%mix_b = 0.0
  Jij%thetaJ = 0.0
  Jij%nmagn=1
  Jij%nsh = 0
  noco%qss = 0.0

  noco%l_relax(:) = .FALSE.
  noco%alphInit(:) = 0.0
  noco%alph(:) = 0.0
  noco%beta(:) = 0.0
  noco%b_con(:,:) = 0.0

  Jij%M(:) = 0.0
  Jij%l_magn(:) = .FALSE.
  Jij%l_wr=.TRUE.
  Jij%nqptd=1
  Jij%mtypes=1
  Jij%phnd=1

  IF ((noco%l_noco).AND.(numberNodes.EQ.0)) THEN
     STOP 'Error: l_noco is true but no noco parameters set in xml input file!'
  END IF

  IF (numberNodes.EQ.1) THEN
     noco%l_ss = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_ss'))
     noco%l_mperp = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_mperp'))
     noco%l_constr = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_constr'))
     Jij%l_disp = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_disp'))

     valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@sso_opt')))
     READ(valueString,'(2l1)') input%sso_opt(1),input%sso_opt(2)

     noco%mix_b = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@mix_b'))
     Jij%thetaJ = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@thetaJ'))
     Jij%nsh = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@nsh'))

     valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/qss')))
     READ(valueString,*) noco%qss(1), noco%qss(2), noco%qss(3)

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     !WRITE(*,*) 'Note: TODO: Calculation of q points!'
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     numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/qsc')
     IF (numberNodes.EQ.1) THEN
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/qsc')))
        READ(valueString,*) qsc(1), qsc(2), qsc(3)
        DO i = 1, 3
           noco%qss(i) = noco%qss(i) / qsc(i)
        END DO
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        !WRITE(*,*) 'Note: TODO: Integrate qsc directly into qss in input file!'
        !WRITE(*,*) '(no problem for users)'
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     END IF
  END IF

  ! Read in optional 1D parameters if present

  xPathA = '/fleurInput/calculationSetup/oneDParams'
  numberNodes = xmlGetNumberOfNodes(xPathA)

  oneD%odd%d1 = .FALSE.

  IF (numberNodes.EQ.1) THEN
     oneD%odd%d1 = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@d1'))
     oneD%odd%M = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@MM'))
     oneD%odd%mb = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@vM'))
     oneD%odd%m_cyl = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@m_cyl'))
     oneD%odd%chi = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@chi'))
     oneD%odd%rot = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@rot'))
     oneD%odd%invs = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@invs1'))
     oneD%odd%zrfs = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@zrfs1'))
  END IF

  ! Read in optional expert modes switches

  xPathA = '/fleurInput/calculationSetup/expertModes'
  numberNodes = xmlGetNumberOfNodes(xPathA)

  input%gw = 0
  obsolete%pot8 = .FALSE.
  input%isec1 = 999999
  input%secvar = .FALSE.

  IF (numberNodes.EQ.1) THEN
     input%gw = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@gw'))
     obsolete%pot8 = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@pot8'))
     input%isec1 = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@isec1'))
     input%secvar = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@secvar'))
  END IF

  ! Read in optional geometry optimization parameters

  xPathA = '/fleurInput/calculationSetup/geometryOptimization'
  numberNodes = xmlGetNumberOfNodes(xPathA)

  input%l_f = .FALSE.
  input%qfix = 0

  IF (numberNodes.EQ.1) THEN
     input%l_f = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_f'))
     input%xa = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@xa'))
     input%thetad = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@thetad'))
     input%epsdisp = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@epsdisp'))
     input%epsforce = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@epsforce'))

     numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/@qfix')
     IF (numberNodes.EQ.1) THEN
        input%qfix = 1
        l_qfix = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@qfix'))
        IF (l_qfix) THEN
           input%qfix = 2
        END IF
     END IF
  END IF

  ! Read in optional q point mesh for spin spirals

  xPathA = '/fleurInput/calculationSetup/spinSpiralQPointMesh'
  numberNodes = xmlGetNumberOfNodes(xPathA)

  !   IF ((noco%l_ss).AND.(numberNodes.EQ.0)) THEN
  !      STOP 'Error: l_ss is true but no q point mesh set in xml input file!'
  !   END IF

  Jij%nmopq = 0
  IF (numberNodes.EQ.1) THEN
     Jij%nmopq(1) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@qx'))
     Jij%nmopq(2) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@qy'))
     Jij%nmopq(3) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@qz'))
  END IF

  ! Read in optional E-Field parameters

  xPathA = '/fleurInput/calculationSetup/eField'
  numberNodes = xmlGetNumberOfNodes(xPathA)

  IF (numberNodes.EQ.1) THEN
     input%efield%zsigma = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@zsigma'))
     input%efield%sig_b(1) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@sig_b_1'))
     input%efield%sig_b(2) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@sig_b_2'))
     input%efield%plot_charge = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@plot_charge'))
     input%efield%plot_rho = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@plot_rho'))
     input%efield%autocomp = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@autocomp'))
     input%efield%dirichlet = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@dirichlet'))
     l_eV = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@eV'))

     STOP 'Error: Reading input for E-Fields not yet implemented completely!'
     !      ALLOCATE(input%efield%sigEF(3*k1d, 3*k2d, nvac))
     !      input%efield%sigEF = 0.0
     IF (l_eV) THEN
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        input%efield%sig_b(:) = input%efield%sig_b/hartree_to_ev_const
        !         input%efield%sigEF(:,:,:) = input%efield%sigEF/hartree_to_ev_const
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     END IF
  END IF

  ! Read in optional energy parameter limits

  xPathA = '/fleurInput/calculationSetup/energyParameterLimits'
  numberNodes = xmlGetNumberOfNodes(xPathA)

  IF (numberNodes.EQ.1) THEN
     input%ellow = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@ellow'))
     input%elup = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@elup'))
  END IF
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of calculationSetup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

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  ALLOCATE(enpara%evac0(2,input%jspins))
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  ALLOCATE(enpara%lchg_v(2,input%jspins),enpara%skiplo(atoms%ntype,input%jspins))
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  ALLOCATE(enpara%enmix(input%jspins))
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  enpara%lchg_v = .FALSE.
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of cell section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

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  ! Read in lattice parameters

  a1 = 0.0
  a2 = 0.0
  a3 = 0.0
  cell%z1 = 0.0
  dtild = 0.0
  input%film = .FALSE.
  latticeType = 'bulkLattice'
  latticeDef = 0
  symmetryDef = 0
  cell%latnam = 'any'

  numberNodes = xmlGetNumberOfNodes('/fleurInput/cell/filmLattice')

  IF (numberNodes.EQ.1) THEN
     input%film = .TRUE.
     latticeType = 'filmLattice'
  END IF

  xPathA = '/fleurInput/cell/'//latticeType
  numberNodes = xmlGetNumberOfNodes(xPathA)

  IF (numberNodes.EQ.1) THEN
     latticeScale = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@scale'))
     scale = latticeScale
     valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@latnam')))
     READ(valueString,*) cell%latnam

     IF(input%film) THEN
        cell%z1 = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@dVac'))
        dtild = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@dTilda'))
        vacuum%dvac = cell%z1
        a3(3) = dtild
        enpara%evac0 = eVac0Default_const
        xPathB = TRIM(ADJUSTL(xPathA))//'/vacuumEnergyParameters'
        numberNodes = xmlGetNumberOfNodes(xPathB)
        IF(numberNodes.GE.1) THEN
           DO i = 1, numberNodes
              xPathC = ''
              WRITE(xPathC,'(a,i0,a)') TRIM(ADJUSTL(xPathB))//'[',i,']'
              numVac = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathC))//'/@vacuum'))
              eParamUp = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathC))//'/@spinUp'))
              eParamDown = eParamUp
              IF (xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathC))//'/@spinDown').GE.1) THEN
                 eParamDown = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathC))//'/@spinDown'))
              END IF
              enpara%evac0(numVac,1) = eParamUp
              IF(input%jspins.GT.1) enpara%evac0(numVac,2) = eParamDown
              IF(i.EQ.1) THEN
                 enpara%evac0(3-numVac,1) = eParamUp
                 IF(input%jspins.GT.1) enpara%evac0(3-numVac,2) = eParamDown
              END IF
           END DO
        END IF
     END IF

     numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/a1')
     IF (numberNodes.EQ.1) THEN
        latticeDef = 1
        a1(1) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/a1'))
        numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/a2')
        IF (numberNodes.EQ.1) THEN
           latticeDef = 2
           a2(2) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/a2'))
        END IF
        IF(.NOT.input%film) THEN
           a3(3) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/c'))
        END IF
     END IF

     numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/row-1')
     IF (numberNodes.EQ.1) THEN
        latticeDef = 3
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/row-1')))
        a1(1) = evaluateFirst(valueString)
        a1(2) = evaluateFirst(valueString)
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/row-2')))
        a2(1) = evaluateFirst(valueString)
        a2(2) = evaluateFirst(valueString)
        IF(.NOT.input%film) THEN
           a3(3) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/c'))
        END IF
     END IF

     numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix')
     IF (numberNodes.EQ.1) THEN
        latticeDef = 4
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix/row-1')))
        a1(1) = evaluateFirst(valueString)
        a1(2) = evaluateFirst(valueString)
        IF(.NOT.input%film) THEN
           a1(3) = evaluateFirst(valueString)
        END IF
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix/row-2')))
        a2(1) = evaluateFirst(valueString)
        a2(2) = evaluateFirst(valueString)
        IF(.NOT.input%film) THEN
           a2(3) = evaluateFirst(valueString)
        END IF
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix/row-3')))
        IF(.NOT.input%film) THEN
           a3(1) = evaluateFirst(valueString)
           a3(2) = evaluateFirst(valueString)
           a3(3) = evaluateFirst(valueString)
        ELSE
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           !WRITE(*,*) 'Note: For film calculations only the upper left 2x2 part of the Bravais matrix is considered.'
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        END IF
     END IF
  END IF ! Note: Further ways to define lattices might be added later. (1D lattice,...)

  ! Construction of amat requires additional information about the lattice 
  ! and is done later (scroll down)!

  ! Read in symmetry parameters

  sym%namgrp = 'any'

  xPathA = '/fleurInput/cell/symmetry'
  numberNodes = xmlGetNumberOfNodes('/fleurInput/cell/symmetry')

  IF (numberNodes.EQ.1) THEN
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     sym%symSpecType = 2
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     symmetryDef = 1
     valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@spgrp')))
     READ(valueString,*) sym%namgrp
     sym%invs = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@invs'))
     sym%zrfs = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@zrfs'))
     sym%invs2 = sym%invs.AND.sym%zrfs

     IF (sym%namgrp.EQ.'any ') THEN
        sym%nop = 48
        ! Read in sym.out file if sym%namgrp='any' set.
        CALL rw_symfile('r',94,'sym.out',48,cell%bmat,&
             &                        mrotTemp,tauTemp,sym%nop,sym%nop2,sym%symor)
        IF (ALLOCATED(sym%mrot)) THEN
           DEALLOCATE(sym%mrot)
        END IF
        ALLOCATE(sym%mrot(3,3,sym%nop))
        IF (ALLOCATED(sym%tau)) THEN
           DEALLOCATE(sym%tau)
        END IF
        ALLOCATE(sym%tau(3,sym%nop))

        DO k = 1, sym%nop
           DO i = 1, 3
              DO j = 1, 3
                 sym%mrot(j,i,k) = mrotTemp(j,i,k)
              END DO
              sym%tau(i,k) = tauTemp(i,k)
           END DO
        END DO
     ELSE
        n2spg = 0
        DO i = 1, 20
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           IF (sym%namgrp.EQ.nammap(i)) n2spg = i
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        END DO
        IF (n2spg == 0 ) THEN
           WRITE (*,*) 'Spacegroup ',sym%namgrp,' not known! Choose one of:'
           WRITE (*,'(20(a4,1x))') (nammap(i),i=1,20)
           CALL juDFT_error("Could not determine spacegroup!", calledby = "r_inpXML")
        END IF
        IF ((n2spg.GE.13).AND.(n2spg.LE.17)) THEN
           IF (.not.((cell%latnam.EQ.'hx3').OR.(cell%latnam.EQ.'hex'))) THEN
              CALL juDFT_error("Use only hex or hx3 with p3, p3m1, p31m, p6 or p6m!", calledby ="r_inpXML")
           END IF
        END IF
        sym%nop = ord2(n2spg)
        IF (sym%invs) THEN
           sym%nop = 2*sym%nop
           IF (sym%zrfs.and.(.not.l_c2(n2spg))) sym%nop = 2*sym%nop
        ELSE
           IF (sym%zrfs) sym%nop = 2*sym%nop
        END IF
        IF (ALLOCATED(sym%mrot)) THEN
           DEALLOCATE(sym%mrot)
        END IF
        ALLOCATE(sym%mrot(3,3,sym%nop))
        IF (ALLOCATED(sym%tau)) THEN
           DEALLOCATE(sym%tau)
        END IF
        ALLOCATE(sym%tau(3,sym%nop))
        CALL spg2set(sym%nop,sym%zrfs,sym%invs,sym%namgrp,cell%latnam,&
             &                     sym%mrot,sym%tau,sym%nop2,sym%symor)
     END IF
  END IF

  xPathA = '/fleurInput/cell/symmetryFile'
  numberNodes = xmlGetNumberOfNodes(xPathA)

  IF (numberNodes.EQ.1) THEN
     symmetryDef = 2
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     sym%symSpecType = 1
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     sym%nop = 48
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     valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@filename')))

     CALL rw_symfile('r',94,TRIM(ADJUSTL(valueString)),48,cell%bmat,&
          &                     mrotTemp,tauTemp,sym%nop,sym%nop2,sym%symor)

     IF (ALLOCATED(sym%mrot)) THEN
        DEALLOCATE(sym%mrot)
     END IF
     ALLOCATE(sym%mrot(3,3,sym%nop))
     IF (ALLOCATED(sym%tau)) THEN
        DEALLOCATE(sym%tau)
     END IF
     ALLOCATE(sym%tau(3,sym%nop))

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     sym%invs = .FALSE.
     sym%zrfs = .FALSE.

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     DO k = 1, sym%nop
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        absSum = 0
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        DO i = 1, 3
           DO j = 1, 3
              sym%mrot(j,i,k) = mrotTemp(j,i,k)
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              absSum = absSum + ABS(sym%mrot(j,i,k))
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           END DO
           sym%tau(i,k) = tauTemp(i,k)
        END DO
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        IF (absSum.EQ.3) THEN
           IF (ALL(sym%tau(:,k).EQ.0.0)) THEN
              IF ((sym%mrot(1,1,k).EQ.-1).AND.(sym%mrot(2,2,k).EQ.-1).AND.(sym%mrot(3,3,k).EQ.-1)) sym%invs = .TRUE.
              IF ((sym%mrot(1,1,k).EQ.1).AND.(sym%mrot(2,2,k).EQ.1).AND.(sym%mrot(3,3,k).EQ.-1)) sym%zrfs = .TRUE.
           END IF
        END IF
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     END DO
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     sym%invs2 = sym%invs.AND.sym%zrfs
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  END IF

  xPathA = '/fleurInput/cell/symmetryOperations'
  numberNodes = xmlGetNumberOfNodes(xPathA)

  IF (numberNodes.EQ.1) THEN
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     sym%symSpecType = 3
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     symmetryDef = 3

     numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/symOp')
     sym%nop = numberNodes

     IF (ALLOCATED(sym%mrot)) THEN
        DEALLOCATE(sym%mrot)
     END IF
     ALLOCATE(sym%mrot(3,3,sym%nop))
     IF (ALLOCATED(sym%tau)) THEN
        DEALLOCATE(sym%tau)
     END IF
     ALLOCATE(sym%tau(3,sym%nop))
     sym%symor = .TRUE.
     DO i = 1, sym%nop
        WRITE(xPathB,*) TRIM(ADJUSTL(xPathA))//'/symOp[',i,']/row-1'
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB)))))
        READ(valueString,*) sym%mrot(1,1,i), sym%mrot(1,2,i), sym%mrot(1,3,i), sym%tau(1,i)

        WRITE(xPathB,*) TRIM(ADJUSTL(xPathA))//'/symOp[',i,']/row-2'
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB)))))
        READ(valueString,*) sym%mrot(2,1,i), sym%mrot(2,2,i), sym%mrot(2,3,i), sym%tau(2,i)

        WRITE(xPathB,*) TRIM(ADJUSTL(xPathA))//'/symOp[',i,']/row-3'
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB)))))
        READ(valueString,*) sym%mrot(3,1,i), sym%mrot(3,2,i), sym%mrot(3,3,i), sym%tau(3,i)

        IF ((sym%tau(1,i)**2 + sym%tau(2,i)**2 + sym%tau(3,i)**2).GT.1.e-8) THEN
           sym%symor = .FALSE.
        END IF
        DO j = 1,3
           IF (ABS(sym%tau(j,i)-0.33333) < 0.00001) THEN
              sym%tau(j,i) = 1./3.
           ENDIF
           IF (ABS(sym%tau(j,i)+0.33333) < 0.00001) THEN
              sym%tau(j,i) = -1./3.
           ENDIF
           IF (ABS(sym%tau(j,i)-0.66667) < 0.00001) THEN
              sym%tau(j,i) = 2./3.
           ENDIF
           IF (ABS(sym%tau(j,i)+0.66667) < 0.00001) THEN
              sym%tau(j,i) = -2./3.
           ENDIF
        ENDDO
     END DO
  END IF

  ! Calculate missing symmetry and cell properties and check consistency of parameters.

  ! Construction of amat
  SELECT CASE (latticeDef)
  CASE (1)
     IF (cell%latnam.EQ.'squ') THEN
        a2(2) = a1(1)
     ELSE IF (cell%latnam.EQ.'c-b') THEN
        aTemp = a1(1)
        a1(1) = aTemp*0.5*sqrt(2.0)
        a1(2) = -aTemp*0.5
        a2(1) = aTemp*0.5*sqrt(2.0)
        a2(2) = aTemp*0.5
     ELSE IF (cell%latnam.EQ.'hex') THEN
        aTemp = 0.5*a1(1)
        a1(1) = aTemp*sqrt(3.0)
        a1(2) = -aTemp
        a2(1) = a1(1)
        a2(2) = aTemp
     ELSE IF (cell%latnam.EQ.'hx3') THEN
        aTemp = 0.5*a1(1)
        a1(1) = aTemp
        a1(2) = -aTemp*sqrt(3.0)
        a2(1) = a1(1)
        a2(2) = -a1(2)
     ELSE IF (cell%latnam.EQ.'fcc') THEN
        aTemp = a1(1)
        a1(1) =       0.0 ; a1(2) = 0.5*aTemp ; a1(3) = 0.5*aTemp
        a2(1) = 0.5*aTemp ; a2(2) =       0.0 ; a2(3) = 0.5*aTemp
        a3(1) = 0.5*aTemp ; a3(2) = 0.5*aTemp ; a3(3) =       0.0
     ELSE IF (cell%latnam.EQ.'bcc') THEN
        aTemp = a1(1)
        a1(1) =-0.5*aTemp ; a1(2) = 0.5*aTemp ; a1(3) = 0.5*aTemp
        a2(1) = 0.5*aTemp ; a2(2) =-0.5*aTemp ; a2(3) = 0.5*aTemp
        a3(1) = 0.5*aTemp ; a3(2) = 0.5*aTemp ; a3(3) =-0.5*aTemp
     ELSE
        CALL juDFT_error("latnam is incompatible to parametrization of lattice (1)", calledby ="r_inpXML")
     END IF
  CASE (2)
     IF ((cell%latnam.EQ.'c-r').OR.(cell%latnam.EQ.'p-r')) THEN
        IF (cell%latnam.EQ.'c-r') THEN
           a1(2) = -a2(2)
           a2(1) =  a1(1)
        END IF
     ELSE
        CALL juDFT_error("latnam is incompatible to parametrization of lattice (2)", calledby ="r_inpXML")
     END IF
  CASE (3)
     IF (.NOT.(cell%latnam.EQ.'obl')) THEN
        CALL juDFT_error("latnam is incompatible to parametrization of lattice (3)", calledby ="r_inpXML")
     END IF
  CASE (4)
     IF (.NOT.(cell%latnam.EQ.'any')) THEN
        CALL juDFT_error("latnam is incompatible to parametrization of lattice (4)", calledby ="r_inpXML")
     END IF
  CASE DEFAULT
     CALL juDFT_error("Illegal lattice definition", calledby ="r_inpXML")
  END SELECT

  IF (latticeScale.EQ.0.0) latticeScale = 1.0
  IF (.NOT.input%film) vacuum%dvac = a3(3)
  vacuum%dvac = latticeScale*vacuum%dvac
  dtild = latticeScale*dtild

  cell%amat(:,1) = a1(:) * latticeScale
  cell%amat(:,2) = a2(:) * latticeScale
  cell%amat(:,3) = a3(:) * latticeScale

  CALL inv3(cell%amat,cell%bmat,cell%omtil)
  cell%bmat(:,:) = tpi_const*cell%bmat(:,:)
  cell%omtil = abs(cell%omtil)

  IF (input%film.AND..NOT.oneD%odd%d1) THEN
     cell%vol = (cell%omtil/cell%amat(3,3))*vacuum%dvac
     cell%area = cell%omtil/cell%amat(3,3)
     !-odim
  ELSE IF (oneD%odd%d1) THEN
     cell%area = tpi_const*cell%amat(3,3)
     cell%vol = pi_const*(vacuum%dvac**2)*cell%amat(3,3)/4.0
     !+odim
  ELSE
     cell%vol = cell%omtil
     cell%area = cell%amat(1,1)*cell%amat(2,2)-cell%amat(1,2)*cell%amat(2,1)
     IF (cell%area.lt.1.0e-7) THEN
        IF (cell%latnam.EQ.'any') THEN
           cell%area = 1.
        ELSE
           CALL juDFT_error("area = 0",calledby ="r_inpXML")
        END IF
     END IF
  END IF

  ! Construction of missing symmetry information
  IF ((symmetryDef.EQ.2).OR.(symmetryDef.EQ.3)) THEN
     nop48 = 48
     ALLOCATE (invOps(sym%nop),multtab(sym%nop,sym%nop),optype(nop48))
     CALL check_close(sym%nop,sym%mrot,sym%tau,&
          &                      multtab,invOps,optype)

     CALL symproperties(nop48,optype,input%film,sym%nop,multtab,cell%amat,&
          &                        sym%symor,sym%mrot,sym%tau,&
          &                        invSym,sym%invs,sym%zrfs,sym%invs2,sym%nop,sym%nop2)
     DEALLOCATE(invOps,multtab,optype)
     IF (.not.input%film) sym%nop2=sym%nop
     IF (input%film) THEN
        DO n = 1, sym%nop
           DO i = 1, 3
              IF (ABS(sym%tau(i,n)) > 0.00001) THEN
                 CALL juDFT_error("nonsymmorphic symmetries not yet implemented for films!",calledby ="r_inpXML")
              ENDIF
           END DO
        END DO
     END IF
  END IF
  sym%invs2 = sym%invs.AND.sym%zrfs

  ALLOCATE (sym%invarop(atoms%nat,sym%nop),sym%invarind(atoms%nat))
  ALLOCATE (sym%multab(sym%nop,sym%nop),sym%invtab(sym%nop))
  ALLOCATE (sym%invsatnr(atoms%nat),sym%d_wgn(-3:3,-3:3,3,sym%nop))

  !some settings for film calculations
  vacuum%nmzd = 250
  vacuum%nmzxyd = 100
  vacuum%nvac = 2
  IF (sym%zrfs.OR.sym%invs) vacuum%nvac = 1
  IF (oneD%odd%d1) vacuum%nvac = 1
  cell%z1 = vacuum%dvac/2
  vacuum%nmz = vacuum%nmzd
  vacuum%delz = 25.0/vacuum%nmz
  IF (oneD%odd%d1) vacuum%delz = 20.0 / vacuum%nmz
  IF (vacuum%nmz.GT.vacuum%nmzd) CALL juDFT_error("nmzd",calledby ="inped")
  vacuum%nmzxy = vacuum%nmzxyd
  IF (vacuum%nmzxy.GT.vacuum%nmzxyd) CALL juDFT_error("nmzxyd",calledby ="inped")
1102 1103 1104 1105 1106 1107 1108 1109 1110 1111


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of cell section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of XC functional section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158
  ! Read in xc functional parameters

  namex = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL('/fleurInput/xcFunctional/@name')))))
  l_relcor = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/xcFunctional/@relativisticCorrections'))

  relcor = 'non-relativi'
  IF (l_relcor) THEN
     relcor = 'relativistic'
  END IF

  xcpot%icorr = -99
  !  l91: lsd(igrd=0) with dsprs=1.d-19 in pw91.
  IF (namex.EQ.'exx ') xcpot%icorr = icorr_exx
  IF (namex.EQ.'hf  ') xcpot%icorr = icorr_hf
  IF (namex.EQ.'l91 ') xcpot%icorr = -1
  IF (namex.EQ.'x-a ') xcpot%icorr =  0
  IF (namex.EQ.'wign') xcpot%icorr =  1
  IF (namex.EQ.'mjw')  xcpot%icorr =  2
  IF (namex.EQ.'hl')   xcpot%icorr =  3
  IF (namex.EQ.'bh')   xcpot%icorr =  3
  IF (namex.EQ.'vwn')  xcpot%icorr =  4
  IF (namex.EQ.'pz')   xcpot%icorr =  5
  IF (namex.EQ.'pw91') xcpot%icorr =  6
  !  pbe: easy_pbe [Phys.Rev.Lett. 77, 3865 (1996)]
  !  rpbe: rev_pbe [Phys.Rev.Lett. 80, 890 (1998)]
  !  Rpbe: Rev_pbe [Phys.Rev.B 59, 7413 (1999)]
  IF (namex.eq.'pbe')  xcpot%icorr =  7
  IF (namex.eq.'rpbe') xcpot%icorr =  8
  IF (namex.eq.'Rpbe') xcpot%icorr =  9
  IF (namex.eq.'wc')   xcpot%icorr = 10
  !  wc: Wu & Cohen, [Phys.Rev.B 73, 235116 (2006)]
  IF (namex.eq.'PBEs') xcpot%icorr = 11
  !  PBEs: PBE for solids ( arXiv:0711.0156v2 )
  IF (namex.eq.'pbe0') xcpot%icorr = icorr_pbe0
  !  hse: Heyd, Scuseria, Ernzerhof, JChemPhys 118, 8207 (2003)
  IF (namex.eq.'hse ') xcpot%icorr = icorr_hse
  IF (namex.eq.'vhse') xcpot%icorr = icorr_vhse
  ! local part of HSE
  IF (namex.eq.'lhse') xcpot%icorr = icorr_hseloc

  IF (xcpot%icorr == -99) THEN
     WRITE(6,*) 'Name of XC-potential not recognized. Use one of:'
     WRITE(6,*) 'x-a,wign,mjw,hl,bh,vwn,pz,l91,pw91,pbe,rpbe,Rpbe,'//&
          &                'wc,PBEs,pbe0,hf,hse,lhse'
     CALL juDFT_error("Wrong name of XC-potential!", calledby="r_inpXML")
  END IF
  xcpot%igrd = 0
1159
  obsolete%lwb=.FALSE.
1160 1161
  IF (xcpot%icorr.GE.6) THEN
     xcpot%igrd = 1
1162
     ! Am I sure about the following 2 lines? They were included in a similar section in rw_inp
1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191
     obsolete%ndvgrd=6
     obsolete%chng=-0.1e-11
  END IF
  input%krla = 0
  IF (l_relcor) THEN 
     input%krla = 1    
     IF (xcpot%igrd.EQ.1) THEN
        WRITE(6,'(18a,a4)') 'Use XC-potential: ',namex
        WRITE(6,*) 'only without relativistic corrections !'
        CALL juDFT_error("relativistic corrections + GGA not implemented",&
             &                         calledby ="r_inpXML")
     END IF
  END IF

  IF (xcpot%icorr.eq.0) WRITE(6,*) 'WARNING: using X-alpha for XC!'
  IF (xcpot%icorr.eq.1) WRITE(6,*) 'INFO   : using Wigner  for XC!'
  IF ((xcpot%icorr.eq.2).and.(namex.NE.'mjw')) WRITE(6,*) 'CAUTION: using MJW(BH) for XC!'

  IF ((xcpot%icorr.EQ.-1).OR.(xcpot%icorr.GE.6)) THEN
     obsolete%ndvgrd = max(obsolete%ndvgrd,3)
     IF ((xcpot%igrd.NE.0).AND.(xcpot%igrd.NE.1)) THEN 
        WRITE (6,*) 'selecting l91 or pw91 as XC-Potental you should'
        WRITE (6,*) ' have 2 lines like this in your inp-file:'
        WRITE (6,*) 'igrd=1,lwb=F,ndvgrd=4,idsprs=0,chng= 1.000E-16'
        WRITE (6,*) 'iggachk=1,idsprs0=1,idsprsl=1,idsprsi=1,idsprsv=1'
        CALL juDFT_error("igrd =/= 0 or 1",calledby ="inped")
     END IF
  END IF

1192
  ! WRITE(*,*) 'Note: hybrid functionals input has to be realized at some point!'
1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212
  IF (namex.EQ.'vhse') THEN
     ! overwrite if sane input
     IF (aMix > 0 .and. aMix <= 1) THEN
        aMix = aMix_VHSE( aMix )
     ELSE
        aMix = aMix_VHSE()
     END IF
     ! overwrite if sane input
     IF (omega > 0) THEN
        omega = omega_VHSE(omega)
     ELSE
        omega = omega_VHSE()
     END IF
     !       WRITE (6,9041) namex,relcor,aMix,omega
  ELSE
     !       WRITE (6,9040) namex,relcor
  END IF

  l_gga = .FALSE.
  IF (xcpot%icorr.GE.6) l_gga = .TRUE.
1213 1214 1215 1216 1217 1218 1219 1220 1221

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of XC functional section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of species section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

1222
  ALLOCATE (speciesNLO(numSpecies))
1223
  ALLOCATE(atoms%speciesName(numSpecies))
1224 1225

  atoms%numStatesProvided = 0
1226
  atoms%lapw_l(:) = -1
1227
  atoms%n_u = 0
1228

1229 1230 1231
  DEALLOCATE(noel)
  ALLOCATE(noel(atoms%ntype))

1232 1233 1234
  DO iSpecies = 1, numSpecies
     ! Attributes of species
     WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']'
1235
     atoms%speciesName(iSpecies) = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@name')))
1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254
     atomicNumber = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@atomicNumber'))
     coreStates = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@coreStates'))
     magMom = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@magMom'))
     flipSpin = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@flipSpin'))

     ! Attributes of mtSphere element of species
     radius = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/mtSphere/@radius'))
     gridPoints = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/mtSphere/@gridPoints'))
     logIncrement = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/mtSphere/@logIncrement'))

     ! Attributes of atomicCutoffs element of species
     lmax = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/atomicCutoffs/@lmax'))
     lnonsphr = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/atomicCutoffs/@lnonsphr'))
     lmaxAPW = -1
     numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/atomicCutoffs/@lmaxAPW')
     IF (numberNodes.EQ.1) THEN
        lmaxAPW = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/atomicCutoffs/@lmaxAPW'))
     END IF

1255 1256
     numU = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/ldaU')
     IF (numU.GT.4) CALL juDFT_error("Too many U parameters provided for a certain species (maximum is 4).",calledby ="r_inpXML")
1257 1258 1259 1260
     ldau_l = -1
     ldau_u = 0.0
     ldau_j = 0.0
     l_amf = .FALSE.
1261
     DO i = 1, numU
1262 1263 1264 1265 1266
        WRITE(xPathB,*) i
        ldau_l(i) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU['//TRIM(ADJUSTL(xPathB))//']/@l'))
        ldau_u(i) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU['//TRIM(ADJUSTL(xPathB))//']/@U'))
        ldau_j(i) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU['//TRIM(ADJUSTL(xPathB))//']/@J'))
        l_amf(i) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU['//TRIM(ADJUSTL(xPathB))//']/@l_amf'))
1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288
     END DO

     speciesNLO(iSpecies) = 0
     WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/lo'
     numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
     DO iLO = 1, numberNodes
        WRITE(xPathB,*) TRIM(ADJUSTL(xPathA)),'[',iLO,']/@l'
        WRITE(xPathC,*) TRIM(ADJUSTL(xPathA)),'[',iLO,']/@n'
        lString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathB)))
        nString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathC)))
        CALL getIntegerSequenceFromString(TRIM(ADJUSTL(lString)), lNumbers, lNumCount)
        CALL getIntegerSequenceFromString(TRIM(ADJUSTL(nString)), nNumbers, nNumCount)
        IF(lNumCount.NE.nNumCount) THEN
           STOP 'Error in LO input: l quantum number count does not equal n quantum number count'
        END IF
        speciesNLO(iSpecies) = speciesNLO(iSpecies) + lNumCount
        DEALLOCATE (lNumbers, nNumbers)
     END DO

     DO iType = 1, atoms%ntype
        WRITE(xPathA,*) '/fleurInput/atomGroups/atomGroup[',iType,']/@species'
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
1289
        IF(TRIM(ADJUSTL(atoms%speciesName(iSpecies))).EQ.TRIM(ADJUSTL(valueString))) THEN
1290 1291 1292 1293 1294
           atoms%nz(iType) = atomicNumber
           IF (atoms%nz(iType).EQ.0) THEN
              WRITE(*,*) 'Note: Replacing atomic number 0 by 1.0e-10 on atom type ', iType
              atoms%zatom(iType) = 1.0e-10
           END IF
1295
           noel(iType) = namat_const(atoms%nz(iType))
1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310
           atoms%zatom(iType) = atoms%nz(iType)
           atoms%rmt(iType) = radius
           atoms%jri(iType) = gridPoints
           atoms%dx(iType) = logIncrement
           atoms%lmax(iType) = lmax
           atoms%nlo(iType) = speciesNLO(iSpecies)
           atoms%ncst(iType) = coreStates
           atoms%lnonsph(iType) = lnonsphr
           atoms%lapw_l(iType) = lmaxAPW
           IF (flipSpin) THEN 
              atoms%nflip(iType) = 1
           ELSE
              atoms%nflip(iType) = 0
           ENDIF
           atoms%bmu(iType) = magMom
1311 1312 1313 1314 1315 1316 1317 1318
           DO i = 1, numU
              atoms%n_u = atoms%n_u + 1
              atoms%lda_u(atoms%n_u)%l = ldau_l(i)
              atoms%lda_u(atoms%n_u)%u = ldau_u(i)
              atoms%lda_u(atoms%n_u)%j = ldau_j(i)
              atoms%lda_u(atoms%n_u)%l_amf = l_amf(i)
              atoms%lda_u(atoms%n_u)%atomType = iType
           END DO
1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342
           atomTypeSpecies(iType) = iSpecies
           IF(speciesRepAtomType(iSpecies).EQ.-1) speciesRepAtomType(iSpecies) = iType
        END IF
     END DO
  END DO

  atoms%lmaxd = maxval(atoms%lmax(:))
  atoms%llod  = 0
  atoms%nlod = 0
  DO iType = 1, atoms%ntype
     atoms%nlod = max(atoms%nlod,atoms%nlo(iType))
  END DO
  atoms%nlod = max(atoms%nlod,2) ! for chkmt
  ALLOCATE(atoms%llo(atoms%nlod,atoms%ntype))
  ALLOCATE(atoms%ulo_der(atoms%nlod,atoms%ntype))
  ALLOCATE(enpara%ello0(atoms%nlod,atoms%ntype,input%jspins))
  ALLOCATE(enpara%llochg(atoms%nlod,atoms%ntype,input%jspins))
  ALLOCATE(enpara%el0(0:atoms%lmaxd,atoms%ntype,input%jspins))
  ALLOCATE(enpara%lchange(0:atoms%lmaxd,atoms%ntype,input%jspins))
  ALLOCATE(atoms%l_dulo(atoms%nlod,atoms%ntype)) ! For what is this?

  enpara%el0 = 0.0
  enpara%ello0 = 0.0
  enpara%lchange = .FALSE.
1343
  enpara%llochg = .FALSE.
1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379
  dimension%nstd = 29

  ALLOCATE(atoms%coreStateOccs(dimension%nstd,2,atoms%ntype))
  ALLOCATE(atoms%coreStateNprnc(dimension%nstd,atoms%ntype))
  ALLOCATE(atoms%coreStateKappa(dimension%nstd,atoms%ntype))

  DO iSpecies = 1, numSpecies
     ALLOCATE(speciesLLO(speciesNLO(iSpecies)))
     ALLOCATE(speciesLOeParams(speciesNLO(iSpecies)))
     ALLOCATE(speciesLOEDeriv(speciesNLO(iSpecies)))

     ! Attributes of energyParameters element of species
     WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']'
     speciesEParams(0) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/energyParameters/@s'))
     speciesEParams(1) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/energyParameters/@p'))
     speciesEParams(2) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/energyParameters/@d'))
     speciesEParams(3) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/energyParameters/@f'))

     ! Explicitely provided core configurations

     coreConfigPresent = .FALSE.
     providedCoreStates = 0
     providedStates = 0
     coreStateOccs = 0.0
     speciesXMLElectronStates = noState_const
     speciesXMLCoreOccs = -1.0
     speciesXMLPrintCoreStates = .FALSE.
     WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/electronConfig'
     numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
     IF (numberNodes.EQ.1) THEN
        coreConfigPresent = .TRUE.
        valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/coreConfig')
        token = popFirstStringToken(valueString)
        DO WHILE (token.NE.' ')
           IF (token(1:1).EQ.'[') THEN
              DO i = 1, 6
1380 1381
                 IF (TRIM(ADJUSTL(token)).EQ.nobleGasConfigList_const(i)) THEN
                    IF (providedCoreStates+nobleGasNumStatesList_const(i).GT.29) THEN
1382 1383
                       STOP 'Error: Too many core states provided in xml input file!'
                    END IF
1384 1385 1386 1387
                    DO j = providedCoreStates+1, providedCoreStates+nobleGasNumStatesList_const(i)
                       coreStateOccs(j-providedCoreStates,:) = coreStateNumElecsList_const(j)
                       coreStateNprnc(j-providedCoreStates) = coreStateNprncList_const(j)
                       coreStateKappa(j-providedCoreStates) = coreStateKappaList_const(j)
1388 1389
                       speciesXMLElectronStates(j) = coreState_const
                    END DO
1390
                    providedCoreStates = providedCoreStates + nobleGasNumStatesList_const(i)
1391 1392 1393 1394
                 END IF
              END DO
           ELSE
              DO i = 1, 29
1395
                 IF (TRIM(ADJUSTL(token)).EQ.coreStateList_const(i)) THEN
1396 1397 1398 1399
                    providedCoreStates = providedCoreStates + 1
                    IF (providedCoreStates.GT.29) THEN
                       STOP 'Error: Too many core states provided in xml input file!'
                    END IF
1400 1401 1402
                    coreStateOccs(providedCoreStates,:) = coreStateNumElecsList_const(i)
                    coreStateNprnc(providedCoreStates) = coreStateNprncList_const(i)
                    coreStateKappa(providedCoreStates) = coreStateKappaList_const(i)
1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415
                    speciesXMLElectronStates(i) = coreState_const
                 END IF
              END DO
           END IF
           token = popFirstStringToken(valueString)
        END DO
        numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/valenceConfig')
        providedStates = providedCoreStates
        IF(numberNodes.EQ.1) THEN
           valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/valenceConfig')
           token = popFirstStringToken(valueString)
           DO WHILE (token.NE.' ')
              DO i = 1, 29
1416
                 IF (TRIM(ADJUSTL(token)).EQ.coreStateList_const(i)) THEN
1417 1418 1419 1420
                    providedStates = providedStates + 1
                    IF (providedStates.GT.29) THEN
                       STOP 'Error: Too many valence states provided in xml input file!'
                    END IF
1421 1422 1423
                    coreStateOccs(providedStates,:) = coreStateNumElecsList_const(i)
                    coreStateNprnc(providedStates) = coreStateNprncList_const(i)
                    coreStateKappa(providedStates) = coreStateKappaList_const(i)
1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446
                    speciesXMLElectronStates(i) = valenceState_const
                 END IF
              END DO
              token = popFirstStringToken(valueString)
           END DO
        END IF
     END IF

     ! Explicitely provided core occupations

     WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/electronConfig/stateOccupation'
<