w_inpXML.f90 26.2 KB
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MODULE m_winpXML

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!
!!!   XML input file generator
!!!
!!!   This subroutine is supposed to write out a file inp.xml
!!!   containing all required input data.
!!!                                         GM'16
!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CONTAINS
SUBROUTINE w_inpXML(&
&                   atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
&                   cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,&
&                   noel,namex,relcor,a1,a2,a3,scale,dtild_opt,name_opt,&
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&                   xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
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&                   atomTypeSpecies,speciesRepAtomType,&
&                   el0,ello0,evac0)

   USE m_types
   USE m_juDFT_init
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   USE m_constants
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   IMPLICIT NONE

! arguments

   TYPE(t_input),INTENT(IN)   :: input
   TYPE(t_sym),INTENT(IN)     :: sym
   TYPE(t_stars),INTENT(IN)   :: stars 
   TYPE(t_atoms),INTENT(IN)   :: atoms
   TYPE(t_vacuum),INTENT(IN)   :: vacuum
   TYPE(t_obsolete),INTENT(IN) :: obsolete
   TYPE(t_kpts),INTENT(IN)     :: kpts
   TYPE(t_oneD),INTENT(IN)     :: oneD
   TYPE(t_hybrid),INTENT(IN)   :: hybrid
   TYPE(t_Jij),INTENT(IN)      :: Jij
   TYPE(t_cell),INTENT(IN)     :: cell
   TYPE(t_banddos),INTENT(IN)  :: banddos
   TYPE(t_sliceplot),INTENT(IN):: sliceplot
   TYPE(t_xcpot),INTENT(IN)    :: xcpot
   TYPE(t_noco),INTENT(IN)     :: noco
   INTEGER, INTENT (IN)        :: div(3)
   INTEGER, INTENT (IN)        :: atomTypeSpecies(atoms%ntype)
   INTEGER, INTENT (IN)        :: speciesRepAtomType(atoms%nat)
   LOGICAL, INTENT (IN)        :: l_gamma
   REAL,    INTENT (IN)        :: a1(3),a2(3),a3(3),scale
   REAL,    INTENT (IN)        :: el0(0:3,atoms%ntype),ello0(atoms%nlod,atoms%ntype),evac0(2)
   REAL, INTENT (IN)     :: xmlCoreOccs(2,29,atoms%ntype)
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   INTEGER, INTENT (IN)  :: xmlElectronStates(29,atoms%ntype)
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   LOGICAL, INTENT (IN)  :: xmlPrintCoreStates(29,atoms%ntype)
   CHARACTER(len=3),INTENT(IN) :: noel(atoms%ntypd)
   CHARACTER(len=4),INTENT(IN) :: namex 
   CHARACTER(len=12),INTENT(IN):: relcor
   REAL,INTENT(IN),OPTIONAL    :: dtild_opt
   CHARACTER(len=8),INTENT(IN),OPTIONAL:: name_opt(10)


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

!+lda+u
   REAL    u,j
   INTEGER l
   LOGICAL l_amf
   CHARACTER(len=3) ch_test
   NAMELIST /ldaU/ l,u,j,l_amf
!-lda+u
!+odim
   INTEGER MM,vM,m_cyl
   LOGICAL invs1,zrfs1
   INTEGER chi,rot
   LOGICAL d1,band
   NAMELIST /odim/ d1,MM,vM,m_cyl,chi,rot,invs1,zrfs1
!-odim
! ..
! ..  Local Variables
   REAL     ::dtild ,scpos, zc, sumWeight
   INTEGER  ::nw,idsprs, n1, n2
   INTEGER ieq,i,k,na,n,ilo
   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
   CHARACTER(len=10) :: bzIntMode
   CHARACTER(len=200) :: symFilename
   LOGICAL :: kptGamma, l_relcor
   INTEGER :: iAtomType, startCoreStates, endCoreStates
   CHARACTER(len=100) :: xPosString, yPosString, zPosString
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   CHARACTER(len=200) :: coreStatesString, valenceStatesString
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   REAL :: tempTaual(3,atoms%nat)
   REAL :: a1Temp(3),a2Temp(3),a3Temp(3)
   REAL :: amatTemp(3,3), bmatTemp(3,3)
   CHARACTER(len=7) :: coreStateList(29) !'(1s1/2)'
   CHARACTER(len=4) :: nobleGasConfigList(6) !'[He]'

   DATA coreStateList / '(1s1/2)','(2s1/2)','(2p1/2)','(2p3/2)','(3s1/2)',&
&                       '(3p1/2)','(3p3/2)','(4s1/2)','(3d3/2)','(3d5/2)',&
&                       '(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]' /

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

   symFilename = 'sym.out'
   kptGamma = l_gamma
   band = .false.
   nw=1
   IF (namex.EQ.'hf  '.OR.namex.EQ.'exx '.OR.namex.EQ.'hse '.OR.namex.EQ.'vhse') l_hyb = .true.
   l_relcor=.true.
   IF(relcor.EQ.'relativi') THEN
      l_relcor=.true.
   ELSE 
      l_relcor=.false.
   END IF

   DO i = 1, 3
      a1Temp(i) = a1(i)
      a2Temp(i) = a2(i)
      a3Temp(i) = a3(i)
   END DO

   OPEN (5,file='inp.xml',form='formatted',status='unknown')
   REWIND (5)

   WRITE (5,'(a)') '<?xml version="1.0" encoding="UTF-8" standalone="no"?>'
   WRITE (5,'(a)') '<fleurInput fleurInputVersion="0.27">'

   IF(PRESENT(name_opt)) THEN
      WRITE (5,'(a)') '   <comment>'
      WRITE (5,'(a6,10a8)') '      ',name
      WRITE (5,'(a)') '   </comment>'
   END IF

   WRITE (5,'(a)') '   <calculationSetup>'

!      <cutoffs Kmax="3.60000" Gmax="11.000000" GmaxXC="9.200000" numbands="0"/>
   110 FORMAT('      <cutoffs Kmax="',f0.8,'" Gmax="',f0.8,'" GmaxXC="',f0.8,'" numbands="',i0,'"/>')
   WRITE (5,110) input%rkmax,stars%gmax,xcpot%gmaxxc,input%gw_neigd

!      <scfLoop itmax="9" maxIterBroyd="99" imix="Anderson" alpha="0.05" spinf="2.00"/>
   120 FORMAT('      <scfLoop itmax="',i0,'" maxIterBroyd="',i0,'" imix="',a,'" alpha="',f0.8,'" spinf="',f0.8,'"/>')
   SELECT CASE (input%imix)
      CASE (1) 
         mixingScheme='straight'
      CASE (3) 
         mixingScheme='Broyden1'
      CASE (5) 
         mixingScheme='Broyden2'
      CASE (7) 
         mixingScheme='Anderson'
      CASE DEFAULT 
         mixingScheme='errorUnknownMixing'
   END SELECT
   WRITE (5,120) input%itmax,input%maxiter,TRIM(mixingScheme),input%alpha,input%spinf

!      <coreElectrons ctail="T" frcor="F" kcrel="0"/>
   130 FORMAT('      <coreElectrons ctail="',l1,'" frcor="',l1,'" kcrel="',i0,'"/>')
   WRITE (5,130) input%ctail,input%frcor,input%kcrel

!      <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
   140 FORMAT('      <magnetism jspins="',i0,'" l_noco="',l1,'" l_J="',l1,'" swsp="',l1,'" lflip="',l1,'"/>')
   WRITE (5,140) input%jspins,noco%l_noco,jij%l_J,input%swsp,input%lflip

!      <soc theta="0.00000" phi="0.00000" l_soc="F" spav="F" off="F" soc66="F"/>
   150 FORMAT('      <soc theta="',f0.8,'" phi="',f0.8,'" l_soc="',l1,'" spav="',l1,'" off="',l1,'" soc66="',l1,'"/>')
   WRITE (5,150) noco%theta,noco%phi,noco%l_soc,noco%soc_opt(atoms%ntype+2),noco%soc_opt(atoms%ntype+1),obsolete%eig66(2)

   IF (noco%l_noco) THEN
      160 FORMAT('      <nocoParams l_ss="',l1,'" l_mperp="',l1,'" l_constr="',l1,'" l_disp="',l1,'" sso_opt="',a3,'" mix_b="',f0.8,'" thetaJ="',f0.8,'" nsh="',i0,'"/>')
      STOP 'Output of Noco input not yet implemented!'
   END IF

   IF (oneD%odd%d1) THEN
      170 FORMAT('      <oneDParams d1="',l1,'" MM="',i0,'" vM="',i0,'" m_cyl="',i0,'" chi="',i0,'" rot="',i0,'" invs1="',l1,'" zrfs1="',l1,'"/>')
      WRITE (5,170) oneD%odd%d1,oneD%odd%M,oneD%odd%mb,oneD%odd%m_cyl,oneD%odd%chi,oneD%odd%rot,oneD%odd%invs,oneD%odd%zrfs
   END IF

!      <expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F" />
   180 FORMAT('      <expertModes gw="',i0,'" pot8="',l1,'" eig66="',l1,'" lpr="',i0,'" isec1="',i0,'" secvar="',l1,'"/>')
   WRITE (5,180) input%gw,obsolete%pot8,obsolete%eig66(1),obsolete%lpr,input%isec1,input%secvar

!      <geometryOptimization l_f="F" xa="2.00000" thetad="330.00000" epsdisp="0.00001" epsforce="0.00001"/>
   190 FORMAT('      <geometryOptimization l_f="',l1,'" xa="',f0.8,'" thetad="',f0.8,'" epsdisp="',f0.8,'" epsforce="',f0.8,'"/>')
   WRITE (5,190) input%l_f,input%xa,input%thetad,input%epsdisp,input%epsforce

   IF(input%gauss.AND.input%tria) THEN
      STOP 'Error: bz integration modes gauss AND tria selected!'
   END IF

   bzIntMode = 'hist'
   IF(input%gauss) THEN
      bzIntMode = 'gauss'
   ELSE IF(input%tria) THEN
      bzIntMode = 'tria'
   END IF
!      <bzIntegration valenceElectrons="8.00000" mode="hist" fermiSmearingEnergy="0.00100">
   200 FORMAT('      <bzIntegration valenceElectrons="',f0.8,'" mode="',a,'" fermiSmearingEnergy="',f0.8,'">')
   WRITE (5,200) input%zelec,TRIM(ADJUSTL(bzIntMode)),input%tkb

   IF(juDFT_was_argument("-explicit")) THEN
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      sumWeight = 0.0
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      DO i = 1, kpts%nkpt
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         sumWeight = sumWeight + kpts%weight(i)
      END DO
      205 FORMAT('         <kPointList posScale="',f0.8,'" weightScale="',f0.8,'" count="',i0,'">')
      WRITE (5,205) kpts%posScale, sumWeight, kpts%nkpt
      DO i = 1, kpts%nkpt
         206 FORMAT('            <kPoint weight="',f12.6,'">',f12.6,' ',f12.6,' ',f12.6,'</kPoint>')
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         WRITE (5,206) kpts%weight(i), kpts%bk(1,i), kpts%bk(2,i), kpts%bk(3,i)
      END DO
      WRITE (5,'(a)')('         </kPointList>')
   ELSE IF( (div(1) == 0).OR.(div(2) == 0) ) THEN
!            <kPointCount count="100" gamma="F"/>
      208 FORMAT('         <kPointCount count="',i0,'" gamma="',l1,'"/>')
      WRITE (5,208) kpts%nkpt,kptGamma
   ELSE
!            <kPointMesh nx="10" ny="10" nz="10" gamma="F"/>
      210 FORMAT('         <kPointMesh nx="',i0,'" ny="',i0,'" nz="',i0,'" gamma="',l1,'"/>')
      WRITE (5,210) div(1),div(2),div(3),kptGamma
   END IF
   WRITE (5,'(a)') '      </bzIntegration>'

!      <energyParameterLimits ellow="-2.00000" elup="2.00000"/>
   220 FORMAT('      <energyParameterLimits ellow="',f0.8,'" elup="',f0.8,'"/>')
   WRITE (5,220) input%ellow,input%elup

   WRITE (5,'(a)') '   </calculationSetup>'
   WRITE (5,'(a)') '   <cell>'

   IF(juDFT_was_argument("-explicit")) THEN
      WRITE(5,'(a)') '      <symmetryOperations>'
      DO i = 1, sym%nop
      WRITE(5,'(a)') '         <symOp>'
      224 FORMAT('            <row-1>',i0,' ',i0,' ',i0,' ',f0.15,'</row-1>')
      WRITE(5,224) sym%mrot(1,1,i), sym%mrot(1,2,i), sym%mrot(1,3,i), sym%tau(1,i)
      225 FORMAT('            <row-2>',i0,' ',i0,' ',i0,' ',f0.15,'</row-2>')
      WRITE(5,225) sym%mrot(2,1,i), sym%mrot(2,2,i), sym%mrot(2,3,i), sym%tau(2,i)
      226 FORMAT('            <row-3>',i0,' ',i0,' ',i0,' ',f0.15,'</row-3>')
      WRITE(5,226) sym%mrot(3,1,i), sym%mrot(3,2,i), sym%mrot(3,3,i), sym%tau(3,i)
      WRITE(5,'(a)') '         </symOp>'
      END DO
      WRITE(5,'(a)') '      </symmetryOperations>'
   ELSE IF(TRIM(ADJUSTL(sym%namgrp)).EQ.'any') THEN
      228 FORMAT('      <symmetryFile filename="',a,'"/>')
      WRITE(5,228) TRIM(ADJUSTL(symFilename))
   ELSE
!      <symmetry spgrp="any" invs="T" zrfs="F"/>
      230 FORMAT('      <symmetry spgrp="',a,'" invs="',l1,'" zrfs="',l1,'"/>')
      WRITE (5,230) TRIM(ADJUSTL(sym%namgrp)),sym%invs,sym%zrfs

   END IF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Note: Different options for the cell definition!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

   IF (cell%latnam.EQ.'c-b') THEN
      a1Temp(1) = sqrt(2.)* a1Temp(1)
   END IF
   IF (cell%latnam.EQ.'hex') THEN
      s3 = sqrt(3.)
      a1Temp(1) = 2*a1Temp(1)/sqrt(3.)
   END IF
   IF (cell%latnam.EQ.'hx3') THEN
      a1Temp(1) = 2*a1Temp(1)
   END IF

   IF (input%film) THEN
!      <xsd:attribute name="dVac" type="xsd:double" use="required"/>
!      <xsd:attribute name="dTilda" type="xsd:double" use="required"/>
!      <filmLattice ...>
      241 FORMAT('      <filmLattice scale="',f0.8,'" latnam="',a,'" dVac="',f0.8,'" dTilda="',f0.8,'">')
      WRITE(5,241) scale, TRIM(ADJUSTL(cell%latnam)), vacuum%dvac, dtild
      IF (cell%latnam.EQ.'any') THEN
         WRITE (5,'(a)') '         <bravaisMatrix>'
         255 FORMAT('            <row-1>',f0.12,' ',f0.12,' ',f0.12,'</row-1>')
         WRITE (5,255) a1Temp(1),a1Temp(2),a1Temp(3)
         265 FORMAT('            <row-2>',f0.12,' ',f0.12,' ',f0.12,'</row-2>')
         WRITE (5,265) a2Temp(1),a2Temp(2),a2Temp(3)
         275 FORMAT('            <row-3>',f0.12,' ',f0.12,' ',f0.12,'</row-3>')
         WRITE (5,275) a3Temp(1),a3Temp(2),a3Temp(3)
         WRITE (5,'(a)') '         </bravaisMatrix>'
      ELSE
         IF ((cell%latnam.EQ.'squ').OR.(cell%latnam.EQ.'hex').OR.&
     &       (cell%latnam.EQ.'c-b').OR.(cell%latnam.EQ.'hx3').OR.&
     &       (cell%latnam.EQ.'c-r').OR.(cell%latnam.EQ.'p-r')) THEN
            256 FORMAT('         <a1>',f0.12,'</a1>')
            WRITE (5,256) a1Temp(1)
         END IF
         IF ((cell%latnam.EQ.'c-r').OR.(cell%latnam.EQ.'p-r')) THEN
            266 FORMAT('         <a2>',f0.12,'</a2>')
            WRITE (5,266) a2Temp(2)
         END IF

         IF (cell%latnam.EQ.'obl') THEN
            257 FORMAT('         <row-1>',f0.12,' ',f0.12,'</row-1>')
            WRITE (5,257) a1Temp(1), a1Temp(2)
            267 FORMAT('         <row-2>',f0.12,' ',f0.12,'</row-2>')
            WRITE (5,267) a2Temp(1), a2Temp(2)
         END IF
      END IF

      WRITE (5,'(a)') '      </filmLattice>'
   ELSE

      242 FORMAT('      <bulkLattice scale="',f0.12,'" latnam="',a,'">')
      WRITE (5,242) scale, TRIM(ADJUSTL(cell%latnam))

      IF (cell%latnam.EQ.'any') THEN

!         <bravaisMatrix scale="1.0000000">
         WRITE (5,'(a)') '         <bravaisMatrix>'

!            <row-1>0.00000 5.13000 5.13000</row-1>
         250 FORMAT('            <row-1>',f0.12,' ',f0.12,' ',f0.12,'</row-1>')
         WRITE (5,250) a1Temp(1),a1Temp(2),a1Temp(3)
!            <row-2>5.13000 0.00000 5.13000</row-2>
         260 FORMAT('            <row-2>',f0.12,' ',f0.12,' ',f0.12,'</row-2>')
         WRITE (5,260) a2Temp(1),a2Temp(2),a2Temp(3)
!            <row-3>5.13000 5.13000 0.00000</row-3>
         270 FORMAT('            <row-3>',f0.12,' ',f0.12,' ',f0.12,'</row-3>')
         WRITE (5,270) a3Temp(1),a3Temp(2),a3Temp(3)

         WRITE (5,'(a)') '         </bravaisMatrix>'
      END IF

      IF ((cell%latnam.EQ.'squ').OR.(cell%latnam.EQ.'hex').OR.&
     &    (cell%latnam.EQ.'c-b').OR.(cell%latnam.EQ.'hx3').OR.&
     &    (cell%latnam.EQ.'c-r').OR.(cell%latnam.EQ.'p-r')) THEN
         252 FORMAT('         <a1>',f0.12,'</a1>')
         WRITE (5,252) a1Temp(1)

         IF ((cell%latnam.EQ.'c-r').OR.(cell%latnam.EQ.'p-r')) THEN
            262 FORMAT('         <a2>',f0.12,'</a2>')
            WRITE (5,262) a2Temp(2)
         END IF

         272 FORMAT('         <c>',f0.12,'</c>')
         WRITE (5,272) dtild
      END IF

      IF (cell%latnam.EQ.'obl') THEN
         254 FORMAT('         <row-1>',f0.12,' ',f0.12,'</row-1>')
         WRITE (5,254) a1Temp(1), a1Temp(2)

         264 FORMAT('         <row-2>',f0.12,' ',f0.12,'</row-2>')
         WRITE (5,264) a2Temp(1), a2Temp(2)

         274 FORMAT('         <c>',f0.12,'</c>')
         WRITE (5,274) dtild
      END IF

      WRITE (5,'(a)') '      </bulkLattice>'
   END IF
   WRITE (5,'(a)') '   </cell>'

!   <xcFunctional name="pbe" relativisticCorrections="F">
   280 FORMAT('   <xcFunctional name="',a,'" relativisticCorrections="',l1,'"/>')
   WRITE (5,280) TRIM(namex), l_relcor

!      <xcParams igrd="1" lwb="F" ndvgrd="6" idsprs="0" chng="-0.100e-11"/>

!   290 FORMAT('      <xcParams igrd="',i0,'" lwb="',l1,'" ndvgrd="',i0,'" idsprs="',i0,'" chng="',e,'"/>')
!   WRITE (5,290) xcpot%igrd,obsolete%lwb,obsolete%ndvgrd,0,obsolete%chng
!   WRITE (5,'(a)') '   </xcFunctional>'

   WRITE (5,'(a)') '   <atomSpecies>'
   DO iSpecies=1, atoms%nat
      iAtomType = speciesRepAtomType(iSpecies)
      IF(iAtomType.EQ.-1) THEN
         EXIT
      END IF
!      <species name="Si-1" element="Si" atomicNumber="14" coreStates="4" magMom="0.0" flipSpin="F">
      300 FORMAT('      <species name="',a,'" element="',a,'" atomicNumber="',i0,'" coreStates="',i0,'" magMom="',f0.8,'" flipSpin="',l1,'">')
      tempNumberString = ''
      WRITE(tempNumberString,'(i)') iSpecies
      speciesName = TRIM(ADJUSTL(noel(iAtomType))) // '-' // TRIM(ADJUSTL(tempNumberString))
      WRITE (5,300) TRIM(ADJUSTL(speciesName)),TRIM(ADJUSTL(noel(iAtomType))),atoms%nz(iAtomType),atoms%ncst(iAtomType),atoms%bmu(iAtomType),atoms%nflip(iAtomType)

!         <mtSphere radius="2.160000" gridPoints="521" logIncrement="0.022000"/>
      310 FORMAT('         <mtSphere radius="',f0.8,'" gridPoints="',i0,'" logIncrement="',f0.8,'"/>')
      WRITE (5,310) atoms%rmt(iAtomType),atoms%jri(iAtomType),atoms%dx(iAtomType)

!         <atomicCutoffs lmax="8" lnonsphr="6"/>
      320 FORMAT('         <atomicCutoffs lmax="',i0,'" lnonsphr="',i0,'"/>')
      WRITE (5,320) atoms%lmax(iAtomType),atoms%lnonsph(iAtomType)

      IF (ALL((el0(0:3,iAtomType)-INT(el0(0:3,iAtomType))).LE.0.00000001)) THEN
!         <energyParameters s="3" p="3" d="3" f="4"/>
410 411
         321 FORMAT('         <energyParameters s="',i0,'" p="',i0,'" d="',i0,'" f="',i0,'"/>')
         WRITE (5,321) INT(el0(0,iAtomType)),INT(el0(1,iAtomType)),INT(el0(2,iAtomType)),INT(el0(3,iAtomType))
412 413
      END IF

414
      IF(ANY(xmlElectronStates(:,iAtomType).NE.noState_const)) THEN
415 416 417
         endCoreStates = 1
         startCoreStates = 1
         coreStatesString = ''
418
         valenceStatesString = ''
419
         DO i = 1, 29
420
            IF (xmlElectronStates(i,iAtomType).EQ.coreState_const) endCoreStates = i
421 422 423
         END DO
         IF ((endCoreStates.GE.24).AND.&
&            (ALL(xmlPrintCoreStates(1:24,iAtomType).EQ..FALSE.)).AND.&
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&            (ALL(xmlElectronStates(1:24,iAtomType).EQ.coreState_const)) ) THEN
425 426 427 428
            coreStatesString = nobleGasConfigList(6)
            startCoreStates = 25
         ELSE IF ((endCoreStates.GE.17).AND.&
&                 (ALL(xmlPrintCoreStates(1:17,iAtomType).EQ..FALSE.)).AND.&
429
&                 (ALL(xmlElectronStates(1:17,iAtomType).EQ.coreState_const))) THEN
430 431 432 433
            coreStatesString = nobleGasConfigList(5)
            startCoreStates = 18
         ELSE IF ((endCoreStates.GE.12).AND.&
&                 (ALL(xmlPrintCoreStates(1:12,iAtomType).EQ..FALSE.)).AND.&
434
&                 (ALL(xmlElectronStates(1:12,iAtomType).EQ.coreState_const))) THEN
435 436 437 438
            coreStatesString = nobleGasConfigList(4)
            startCoreStates = 13
         ELSE IF ((endCoreStates.GE.7).AND.&
&                 (ALL(xmlPrintCoreStates(1:7,iAtomType).EQ..FALSE.)).AND.&
439
&                 (ALL(xmlElectronStates(1:7,iAtomType).EQ.coreState_const))) THEN
440 441 442 443
            coreStatesString = nobleGasConfigList(3)
            startCoreStates = 8
         ELSE IF ((endCoreStates.GE.4).AND.&
&                 (ALL(xmlPrintCoreStates(1:4,iAtomType).EQ..FALSE.)).AND.&
444
&                 (ALL(xmlElectronStates(1:4,iAtomType).EQ.coreState_const))) THEN
445 446 447 448
            coreStatesString = nobleGasConfigList(2)
            startCoreStates = 5
         ELSE IF ((endCoreStates.GE.1).AND.&
&                 (ALL(xmlPrintCoreStates(1:1,iAtomType).EQ..FALSE.)).AND.&
449
&                 (ALL(xmlElectronStates(1:1,iAtomType).EQ.coreState_const))) THEN
450 451 452 453
            coreStatesString = nobleGasConfigList(1)
            startCoreStates = 2
         END IF
         DO i = startCoreStates, endCoreStates
454
            IF(xmlElectronStates(i,iAtomType).EQ.coreState_const) THEN
455 456 457
               coreStatesString = TRIM(ADJUSTL(coreStatesString)) // ' ' // coreStateList(i)
            END IF
         END DO
458 459 460 461 462 463
         DO i = 1, 29
            IF(xmlElectronStates(i,iAtomType).EQ.valenceState_const) THEN
               valenceStatesString = TRIM(ADJUSTL(valenceStatesString)) // ' ' // coreStateList(i)
            END IF
         END DO
         WRITE (5,'(a)') '         <electronConfig>'
464
!         <coreConfig>[He] (2s1/2) (2p1/2) (2p3/2)</coreConfig>
465 466 467 468 469 470
         322 FORMAT('            <coreConfig>',a,'</coreConfig>')
         WRITE(5,322) TRIM(ADJUSTL(coreStatesString))
         323 FORMAT('            <valenceConfig>',a,'</valenceConfig>')
         WRITE(5,323) TRIM(ADJUSTL(valenceStatesString))
         DO i = startCoreStates, 29
            IF ((xmlElectronStates(i,iAtomType).NE.noState_const).AND.(xmlPrintCoreStates(i,iAtomType))) THEN
471
!         <coreStateOccupation state="(2s1/2)" spinUp="1.0" spinDown="1.0"/>
472
               325 FORMAT('            <stateOccupation state="',a,'" spinUp="',f0.8,'" spinDown="',f0.8,'"/>')
473 474 475
               WRITE(5,325) coreStateList(i), xmlCoreOccs(1,i,iAtomType), xmlCoreOccs(2,i,iAtomType)
            END IF
         END DO
476
         WRITE (5,'(a)') '         </electronConfig>'
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      END IF

      DO ilo = 1, atoms%nlo(iAtomType)
!         <lo type="HELO" l="0" n="4"/>
         l = atoms%llo(ilo,iAtomType)
         n = INT(ello0(ilo,iAtomType))
         loType = 'HELO'
         IF(l.LE.3) THEN
            IF(n.LE.el0(l,iAtomType)) THEN
               loType = 'SCLO'
            END IF
         END IF
         324 FORMAT('         <lo type="',a,'" l="',i0,'" n="',i0,'" eDeriv="0"/>')
         WRITE (5,324) TRIM(ADJUSTL(loType)), l, n
      END DO

      WRITE (5,'(a)') '      </species>'
   END DO
   WRITE (5,'(a)') '   </atomSpecies>'
   WRITE (5,'(a)') '   <atomGroups>'
   na = 0
   DO iAtomType=1, atoms%ntype
      iSpecies = atomTypeSpecies(iAtomType)
!      <atomGroup species="Si-1">
      330 FORMAT('      <atomGroup species="',a,'">')
      tempNumberString = ''
      WRITE(tempNumberString,'(i)') iSpecies
      speciesName = TRIM(ADJUSTL(noel(iAtomType))) // '-' // TRIM(ADJUSTL(tempNumberString))
      WRITE (5,330) TRIM(ADJUSTL(speciesName))

      DO ieq=1,atoms%neq(iAtomType)
         na = na + 1
         tempTaual(1,na) = atoms%taual(1,na)
         tempTaual(2,na) = atoms%taual(2,na)
         tempTaual(3,na) = atoms%taual(3,na)
         DO i = 2,9
            rest = ABS(i*tempTaual(1,na) - NINT(i*tempTaual(1,na)) ) + ABS(i*tempTaual(2,na) - NINT(i*tempTaual(2,na)))
            IF (.not.input%film) THEN
               rest = rest + ABS(i*tempTaual(3,na) - NINT(i*tempTaual(3,na)) )
            END IF
            IF (rest.LT.(i*0.000001)) EXIT
         END DO
         scpos = 1.0
         IF (i.LT.10) scpos = real(i)  ! common factor found (x,y)
         DO i = 1,2
            tempTaual(i,na) = tempTaual(i,na)*scpos
         ENDDO
         IF (.not.input%film) tempTaual(3,na) = tempTaual(3,na)*scpos
         IF (input%film) THEN
526
            tempTaual(3,na) = dtild*tempTaual(3,na)/scale
527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609
         END IF
!+odim in 1D case all the coordinates are given in cartesian YM
         IF (oneD%odd%d1) THEN
            tempTaual(1,na) = tempTaual(1,na)*a1(1)
            tempTaual(2,na) = tempTaual(2,na)*a2(2)
         END IF
!-odim
         IF (oneD%odd%d1) THEN
            STOP '1D position output not implemented!'
         ELSE IF (input%film) THEN
!         <filmPos> x/myConstant  y/myConstant  1/myConstant</filmPos>
            340 FORMAT('         <filmPos>',a,' ',a,' ',a,'</filmPos>')
            xPosString = ''
            yPosString = ''
            zPosString = ''
            IF((scpos.NE.1.0).AND.((tempTaual(1,na).NE.0.0).OR.(tempTaual(2,na).NE.0.0).OR.(tempTaual(3,na).NE.0.0))) THEN
               WRITE(xPosString,'(f0.12,a1,f0.12)') tempTaual(1,na), '/', scpos
               WRITE(yPosString,'(f0.12,a1,f0.12)') tempTaual(2,na), '/', scpos
            ELSE
               WRITE(xPosString,'(f0.12)') tempTaual(1,na)
               WRITE(yPosString,'(f0.12)') tempTaual(2,na)
            END IF
            WRITE(zPosString,'(f0.12)') tempTaual(3,na)
            WRITE (5,340) TRIM(ADJUSTL(xPosString)),TRIM(ADJUSTL(yPosString)),TRIM(ADJUSTL(zPosString))
         ELSE
!         <relPos> x/myConstant  y/myConstant  z/myConstant</relPos>
            350 FORMAT('         <relPos>',a,' ',a,' ',a,'</relPos>')
            xPosString = ''
            yPosString = ''
            zPosString = ''
            IF((scpos.NE.1.0).AND.((tempTaual(1,na).NE.0.0).OR.(tempTaual(2,na).NE.0.0).OR.(tempTaual(3,na).NE.0.0))) THEN
               WRITE(xPosString,'(f0.12,a1,f0.12)') tempTaual(1,na), '/', scpos
               WRITE(yPosString,'(f0.12,a1,f0.12)') tempTaual(2,na), '/', scpos
               WRITE(zPosString,'(f0.12,a1,f0.12)') tempTaual(3,na), '/', scpos
            ELSE
               WRITE(xPosString,'(f0.12)') tempTaual(1,na)
               WRITE(yPosString,'(f0.12)') tempTaual(2,na)
               WRITE(zPosString,'(f0.12)') tempTaual(3,na)
            END IF
            WRITE (5,350) TRIM(ADJUSTL(xPosString)),TRIM(ADJUSTL(yPosString)),TRIM(ADJUSTL(zPosString))
         END IF
      END DO
!         <force calculate="F" relaxX="T" relaxY="T" relaxZ="T"/>
      360 FORMAT('         <force calculate="',l1,'" relaxXYZ="',3l1,'"/>')
      WRITE (5,360) atoms%l_geo(iAtomType),atoms%relax(1,iAtomType),atoms%relax(2,iAtomType),atoms%relax(3,iAtomType)

      WRITE (5,'(a)') '      </atomGroup>'
   END DO
   WRITE (5,'(a)') '   </atomGroups>'

   368 FORMAT('   <output dos="',l1,'" band="',l1,'" vacdos="',l1,'" slice="',l1,'">')
   WRITE (5,368) banddos%dos,band,banddos%vacdos,sliceplot%slice

!      <checks vchk="F" cdinf="F" disp="F"/>
   370 FORMAT('      <checks vchk="',l1,'" cdinf="',l1,'" disp="',l1,'"/>')
   WRITE (5,370) input%vchk,input%cdinf,obsolete%disp

!      <densityOfStates ndir="0" minEnergy="-0.50000" maxEnergy="0.50000" sigma="0.01500"/>  
   380 FORMAT('      <densityOfStates ndir="',i0,'" minEnergy="',f0.8,'" maxEnergy="',f0.8,'" sigma="',f0.8,'"/>')
   WRITE (5,380) banddos%ndir,banddos%e2_dos,banddos%e1_dos,banddos%sig_dos

!      <vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1="0.00" locy1="0.00" locx2="0.00" locy2="0.00" nstm="0" tworkf="0.000000"/>
   390 FORMAT('      <vacuumDOS layers="',i0,'" integ="',l1,'" star="',l1,'" nstars="',i0,'" locx1="',f0.8,'" locy1="',f0.8,'" locx2="',f0.8,'" locy2="',f0.8,'" nstm="',i0,'" tworkf="',f0.8,'"/>')
   WRITE (5,390) vacuum%layers,input%integ,vacuum%starcoeff,vacuum%nstars,vacuum%locx(1),vacuum%locy(1),vacuum%locx(2),vacuum%locy(2),vacuum%nstm,vacuum%tworkf

!      <plotting iplot="F" score="F" plplot="F"/>
   400 FORMAT('      <plotting iplot="',l1,'" score="',l1,'" plplot="',l1,'"/>')
   WRITE (5,400) sliceplot%iplot,input%score,sliceplot%plpot

!      <chargeDensitySlicing numkpt="0" minEigenval="0.000000" maxEigenval="0.000000" nnne="0" pallst="F"/>
   410 FORMAT('      <chargeDensitySlicing numkpt="',i0,'" minEigenval="',f0.8,'" maxEigenval="',f0.8,'" nnne="',i0,'" pallst="',l1,'"/>')
   WRITE (5,410) sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst

!      <specialOutput form66="F" eonly="F" bmt="F"/>
   420 FORMAT('      <specialOutput form66="',l1,'" eonly="',l1,'" bmt="',l1,'"/>')
   WRITE (5,420) obsolete%form66,input%eonly,input%l_bmt

   WRITE (5,'(a)') '   </output>'
   WRITE (5,'(a)') '</fleurInput>'
   CLOSE (5)

END SUBROUTINE w_inpXML
END MODULE m_winpXML