r_inpXML.F90 96.4 KB
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!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------

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MODULE m_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(&
&                   atoms,obsolete,vacuum,input,stars,sliceplot,banddos,dimension,&
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&                   cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,enpara,sphhar,l_opti,&
&                   noel,namex,relcor,a1,a2,a3,scale,dtild,xmlElectronStates,&
&                   xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType)
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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
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   USE m_icorrkeys
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   USE m_constants
   USE m_hybridmix, ONLY : aMix_VHSE, omega_VHSE
   USE m_julia
   USE m_kptgen_hybrid
   USE m_od_kptsgen
   USE m_strgndim
   USE m_strgn
   USE m_od_strgn1
   USE m_localsym
   USE m_od_chisym
   USE m_ylm
   USE m_convndim
   USE m_dwigner
   USE m_mapatom
   USE m_od_mapatom
   USE m_inpeig
   USE m_prpqfft
   USE m_prpxcfft
   USE m_stepf
   USE m_convn
   USE m_efield
   USE m_writegw
   USE m_apwsdim
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   USE m_sort
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   USE m_nocoInputCheck
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   USE m_enpara,    ONLY : r_enpara
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   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
   TYPE(t_sphhar)   ,INTENT(OUT)  :: sphhar
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   LOGICAL, INTENT(OUT)           :: l_opti
   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
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   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
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   REAL     :: scpos  ,zc   
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   INTEGER ieq,i,k,na,n,ii
   REAL s3,ah,a,hs2,rest
   LOGICAL l_hyb,l_sym,ldum
   INTEGER :: ierr
! ..
!...  Local Arrays
!   CHARACTER :: helpchar(atoms%ntypd)
   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

   CHARACTER(len=20) :: tempNumberString, speciesName
   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)
   CHARACTER(len=7) :: coreStateList(29) !'(1s1/2)'
   CHARACTER(len=4) :: nobleGasConfigList(6) !'[He]'
   INTEGER          :: nobleGasNumStatesList(6)
   REAL             :: coreStateNumElecsList(29) !(per spin)
   INTEGER          :: coreStateNprncList(29)
   INTEGER          :: coreStateKappaList(29)
   REAL             :: coreStateOccs(29,2)
   INTEGER          :: coreStateNprnc(29), coreStateKappa(29)
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   INTEGER          :: speciesXMLElectronStates(29)
   REAL             :: speciesXMLCoreOccs(2,29)
   LOGICAL          :: speciesXMLPrintCoreStates(29)
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   INTEGER            :: iType, iLO, iSpecies, lNumCount, nNumCount, iLLO, jsp, j, l
   INTEGER            :: numberNodes, nodeSum, numSpecies, n2spg, n1, n2, ikpt, iqpt
   INTEGER            :: atomicNumber, coreStates, gridPoints, lmax, lnonsphr, lmaxAPW
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   INTEGER            :: latticeDef, symmetryDef, nop48, firstAtomOfType, errorStatus
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   INTEGER            :: loEDeriv, ntp1, ios, ntst, jrc, minNeigd, providedCoreStates, providedStates
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   INTEGER            :: nv, nv2, kq1, kq2, kq3, nprncTemp, kappaTemp
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   INTEGER            :: ldau_l, numVac
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   INTEGER            :: speciesEParams(0:3)
   INTEGER            :: mrotTemp(3,3,48)
   REAL               :: tauTemp(3,48)
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   REAL               :: bk(3)
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   LOGICAL            :: flipSpin, l_eV, invSym, l_qfix, relaxX, relaxY, relaxZ, l_gga, l_kpts
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   LOGICAL            :: l_vca, coreConfigPresent, l_enpara
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   REAL               :: magMom, radius, logIncrement, qsc(3), latticeScale, dr
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   REAL               :: aTemp, zp, rmtmax, sumWeight, ldau_u, ldau_j, tempReal
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   REAL               :: weightScale, eParamUp, eParamDown
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   LOGICAL            :: l_amf
   REAL, PARAMETER    :: boltzmannConst = 3.1668114e-6 ! value is given in Hartree/Kelvin
   REAL, PARAMETER    :: htr_eV   = 27.21138386 ! eV

   

   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
   
   INTEGER, ALLOCATABLE :: lNumbers(:), nNumbers(:), speciesLLO(:)
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   INTEGER, ALLOCATABLE :: loOrderList(:)
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   CHARACTER(LEN=50), ALLOCATABLE :: speciesNames(:)
   INTEGER, ALLOCATABLE :: speciesNLO(:)
   INTEGER, ALLOCATABLE :: multtab(:,:), invOps(:), optype(:)
   INTEGER, ALLOCATABLE :: lmx1(:), nq1(:), nlhtp1(:)
   INTEGER, ALLOCATABLE :: speciesLOEDeriv(:)
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   REAL,    ALLOCATABLE :: speciesLOeParams(:), speciesLLOReal(:)
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   EXTERNAL prp_xcfft_box

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   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

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

   DATA coreStateList / '(1s1/2)','(2s1/2)','(2p1/2)','(2p3/2)','(3s1/2)',&
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&                       '(3p1/2)','(3p3/2)','(3d3/2)','(3d5/2)','(4s1/2)',&
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&                       '(4p1/2)','(4p3/2)','(5s1/2)','(4d3/2)','(4d5/2)',&
&                       '(5p1/2)','(5p3/2)','(6s1/2)','(4f5/2)','(4f7/2)',&
&                       '(5d3/2)','(5d5/2)','(6p1/2)','(6p3/2)','(7s1/2)',&
&                       '(5f5/2)','(5f7/2)','(6d3/2)','(6d5/2)' /

   DATA nobleGasConfigList / '[He]','[Ne]','[Ar]','[Kr]','[Xe]','[Rn]' /
   DATA nobleGasNumStatesList / 1, 4, 7, 12, 17, 24 /
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   DATA coreStateNumElecsList / 1, 1, 1, 2, 1, 1, 2, 2, 3, 1, 1, 2, 1, 2,&
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&                               3, 1, 2, 1, 3, 4, 2, 3, 1, 2, 1, 3, 4, 2, 3 /
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   DATA coreStateNprncList    / 1, 2, 2, 2, 3, 3, 3, 3, 3, 4, 4, 4, 5, 4, 4,&
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&                               5, 5, 6, 4, 4, 5, 5, 6, 6, 7, 5, 5, 6, 6 /
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   DATA coreStateKappaList    /-1,-1, 1,-2,-1, 1,-2, 2,-3,-1, 1,-2,-1, 2,-3,&
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&                               1,-2,-1, 3,-4, 2,-3, 1,-2,-1, 3,-4, 2,-3 /

   WRITE(*,*) 'Start reading of inp.xml file'
   CALL xmlInitInterface()
   CALL xmlParseSchema(schemaFilename)
   CALL xmlParseDoc(docFilename)
   CALL xmlValidateDoc()
   CALL xmlInitXPath()

   ! Check version of inp.xml
   valueString = xmlGetAttributeValue('/fleurInput/@fleurInputVersion')
   IF(TRIM(ADJUSTL(valueString)).NE.'0.27') THEN
      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')

   atoms%nat = numberNodes
   atoms%natd = numberNodes

   numberNodes = xmlGetNumberOfNodes('/fleurInput/atomGroups/atomGroup')

   atoms%ntype = numberNodes
   atoms%ntypd = numberNodes

   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))
   ALLOCATE(atoms%lda_u(atoms%ntype))
   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))
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   ALLOCATE(atoms%numStatesProvided(atoms%ntype))
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   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))
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   ALLOCATE(noco%alphInit(atoms%ntype),noco%alph(atoms%ntype),noco%beta(atoms%ntype))
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   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

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

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   ! 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
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

   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
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

   ! 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
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   stars%gmaxInit = stars%gmax
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   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'))
   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'))
   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)
   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%nkpts = kpts%nkpt

      ALLOCATE(kpts%bk(3,kpts%nkpts))
      ALLOCATE(kpts%weight(kpts%nkpts))
      kpts%bk = 0.0
      kpts%weight = 0.0
      kpts%posScale = 1.0
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      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
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         DEALLOCATE(kpts%specialPoints)
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         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)))))
            READ(valueString,*) kpts%specialPoints(1,i), kpts%specialPoints(2,i), kpts%specialPoints(3,i)
            kpts%specialPointNames(i) = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@name')
         END DO
      END IF
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   ELSE
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      DEALLOCATE(kpts%specialPoints)
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      ALLOCATE(kpts%specialPoints(3,kpts%numSpecialPoints))
      ALLOCATE(kpts%specialPointNames(kpts%numSpecialPoints))
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   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
      kpts%nkpts = numberNodes
      ALLOCATE(kpts%bk(3,kpts%nkpts))
      ALLOCATE(kpts%weight(kpts%nkpts))
      kpts%bk = 0.0
      kpts%weight = 0.0

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      kpts%posScale = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/bzIntegration/kPointList/@posScale'))
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      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)
         kpts%weight(i) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@weight'))
         kpts%weight(i) = kpts%weight(i) / weightScale
      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.
   obsolete%eig66(2) = .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'))
      obsolete%eig66(2) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@soc66'))
   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.
543
   noco%alphInit(:) = 0.0
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   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)

      WRITE(*,*) 'Note: TODO: Calculation of q points!'

      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
         WRITE(*,*) 'Note: TODO: Integrate qsc directly into qss in input file!'
         WRITE(*,*) '(no problem for users)'
      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.
   obsolete%eig66(1) = .FALSE.
   obsolete%lpr = 0
   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'))
      obsolete%eig66(1) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@eig66'))
      obsolete%lpr = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@lpr'))
      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)

658 659 660
!   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
661

662
   Jij%nmopq = 0
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   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
         input%efield%sig_b(:) = input%efield%sig_b/htr_eV
!         input%efield%sigEF(:,:,:) = input%efield%sigEF/htr_eV
      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

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of calculationSetup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

   ALLOCATE(enpara%evac0(2,input%jspins))
   ALLOCATE(enpara%lchg_v(2,input%jspins),enpara%skiplo(atoms%ntypd,input%jspins))
   ALLOCATE(enpara%enmix(input%jspins))

   enpara%lchg_v = .FALSE.

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of cell section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

   ! 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'))
749
         vacuum%dvac = cell%z1
750
         a3(3) = dtild
751
         enpara%evac0 = eVac0Default_const
752
         xPathB = TRIM(ADJUSTL(xPathA))//'/vacuumEnergyParameters'
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         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
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      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)
808 809 810
         IF(.NOT.input%film) THEN
            a1(3) = evaluateFirst(valueString)
         END IF
811 812 813
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix/row-2')))
         a2(1) = evaluateFirst(valueString)
         a2(2) = evaluateFirst(valueString)
814 815 816
         IF(.NOT.input%film) THEN
            a2(3) = evaluateFirst(valueString)
         END IF
817
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix/row-3')))
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         IF(.NOT.input%film) THEN
            a3(1) = evaluateFirst(valueString)
            a3(2) = evaluateFirst(valueString)
            a3(3) = evaluateFirst(valueString)
         ELSE
            WRITE(*,*) 'Note: For film calculations only the upper left 2x2 part of the Bravais matrix is considered.'
         END IF
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      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
      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
           IF (sym%namgrp.EQ.nammap(i)) n2spg = i
         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
      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))

      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
   END IF

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

   IF (numberNodes.EQ.1) THEN
      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
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         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
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      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
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   IF (.NOT.input%film) vacuum%dvac = a3(3)
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   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
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      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
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   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")


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

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

   ! 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
   IF (xcpot%icorr.GE.6) THEN
      xcpot%igrd = 1
      ! Am I sure about the following 3 lines? They were included in a similar section in rw_inp
      obsolete%lwb=.false.
      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
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   END IF

   WRITE(*,*) 'Note: hybrid functionals input has to be realized at some point!'
   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
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!       WRITE (6,9041) namex,relcor,aMix,omega
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   ELSE
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!       WRITE (6,9040) namex,relcor
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   END IF
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   l_gga = .FALSE.
   IF (xcpot%icorr.GE.6) l_gga = .TRUE.
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of XC functional section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

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

   ALLOCATE (speciesNames(numSpecies), speciesNLO(numSpecies))

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   atoms%numStatesProvided = 0
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   DO iSpecies = 1, numSpecies
      ! Attributes of species
      WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']'
      speciesNames(iSpecies) = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@name')))
      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

      WRITE(*,*) 'APW+lo cutoffs ignored for the moment'

      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/ldaU')
      ldau_l = -1
      ldau_u = 0.0
      ldau_j = 0.0
      l_amf = .FALSE.
      DO i = 1, numberNodes
         IF (i.GT.1) THEN
            WRITE (*,*) 'Not yet implemented:'
            STOP 'ERROR: More than 1 U parameter provided for a certain species.'
         END IF
         ldau_l = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU/@l'))
         ldau_u = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU/@U'))
         ldau_j = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU/@J'))
         l_amf = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU/@l_amf'))
      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)))))
         IF(TRIM(ADJUSTL(speciesNames(iSpecies))).EQ.TRIM(ADJUSTL(valueString))) THEN
            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
            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
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            IF (flipSpin) THEN 
               atoms%nflip(iType) = 1
            ELSE
               atoms%nflip(iType) = 0
            ENDIF
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            atoms%bmu(iType) = magMom
            atoms%lda_u(iType)%l = ldau_l
            atoms%lda_u(iType)%u = ldau_u
            atoms%lda_u(iType)%j = ldau_j
            atoms%lda_u(iType)%l_amf = l_amf
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            atomTypeSpecies(iType) = iSpecies
            IF(speciesRepAtomType(iSpecies).EQ.-1) speciesRepAtomType(iSpecies) = iType
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         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?

Gregor Michalicek's avatar
Gregor Michalicek committed
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   enpara%el0 = 0.0
   enpara%ello0 = 0.0
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   enpara%lchange = .FALSE.
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   dimension%nstd = 29
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   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
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      providedStates = 0
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      coreStateOccs = 0.0
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      speciesXMLElectronStates = noState_const
      speciesXMLCoreOccs = -1.0
      speciesXMLPrintCoreStates = .FALSE.
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      WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/electronConfig'
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      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
      IF (numberNodes.EQ.1) THEN
         coreConfigPresent = .TRUE.
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         valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/coreConfig')
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         token = popFirstStringToken(valueString)
         DO WHILE (token.NE.' ')
            IF (token(1:1).EQ.'[') THEN
               DO i = 1, 6
                  IF (TRIM(ADJUSTL(token)).EQ.nobleGasConfigList(i)) THEN
                     IF (providedCoreStates+nobleGasNumStatesList(i).GT.29) THEN
                        STOP 'Error: Too many core states provided in xml input file!'
                     END IF
                     DO j = providedCoreStates+1, providedCoreStates+nobleGasNumStatesList(i)
                        coreStateOccs(j-providedCoreStates,:) = coreStateNumElecsList(j)
                        coreStateNprnc(j-providedCoreStates) = coreStateNprncList(j)
                        coreStateKappa(j-providedCoreStates) = coreStateKappaList(j)
1394
                        speciesXMLElectronStates(j) = coreState_const
1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408
                     END DO
                     providedCoreStates = providedCoreStates + nobleGasNumStatesList(i)
                  END IF
               END DO
            ELSE
               DO i = 1, 29
                  IF (TRIM(ADJUSTL(token)).EQ.coreStateList(i)) THEN
                     providedCoreStates = providedCoreStates + 1
                     IF (providedCoreStates.GT.29) THEN
                        STOP 'Error: Too many core states provided in xml input file!'
                     END IF
                     coreStateOccs(providedCoreStates,:) = coreStateNumElecsList(i)
                     coreStateNprnc(providedCoreStates) = coreStateNprncList(i)
                     coreStateKappa(providedCoreStates) = coreStateKappaList(i)
1409
                     speciesXMLElectronStates(i) = coreState_const
1410 1411 1412 1413 1414
                  END IF
               END DO
            END IF
            token = popFirstStringToken(valueString)
         END DO
1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429
         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
                  IF (TRIM(ADJUSTL(token)).EQ.coreStateList(i)) THEN
                     providedStates = providedStates + 1
                     IF (providedStates.GT.29) THEN
                        STOP 'Error: Too many valence states provided in xml input file!'
                     END IF
                     coreStateOccs(providedStates,:) = coreStateNumElecsList(i)
                     coreStateNprnc(providedStates) = coreStateNprncList(i)
                     coreStateKappa(providedStates) = coreStateKappaList(i)
1430
                     speciesXMLElectronStates(i) = valenceState_const
1431 1432 1433 1434 1435
                  END IF
               END DO
               token = popFirstStringToken(valueString)
            END DO
         END IF
1436 1437 1438 1439
      END IF

      ! Explicitely provided core occupations

1440
      WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/electronConfig/stateOccupation'
1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455
      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
      IF (numberNodes.GE.1) THEN
         IF (.NOT.coreConfigPresent) THEN
            WRITE(*,*) 'Note: This just has to be implemented:'
            STOP 'Error: Core occupation given while core config not set!'
         END IF
         DO i = 1, numberNodes
            WRITE(xPathB,*) TRIM(ADJUSTL(xPathA)),'[',i,']'
            valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@state')
            nprncTemp = 0
            kappaTemp = 0
            DO j = 1, 29
               IF (TRIM(ADJUSTL(valueString)).EQ.coreStateList(j)) THEN
                  nprncTemp = coreStateNprncList(j)
                  kappaTemp = coreStateKappaList(j)
1456 1457 1458
                  speciesXMLPrintCoreStates(j) = .TRUE.
                  speciesXMLCoreOccs(1,j) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@spinUp'))
                  speciesXMLCoreOccs(2,j) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@spinDown'))
1459 1460
               END IF
            END DO
1461
            DO j = 1, providedStates
1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500
               IF ((nprncTemp.EQ.coreStateNprnc(j)).AND.(kappaTemp.EQ.coreStateKappa(j))) THEN
                  coreStateOccs(j,1) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@spinUp'))
                  coreStateOccs(j,2) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@spinDown'))
               END IF
            END DO
         END DO
      END IF

      ! local orbitals