r_inpXML.F90 84.1 KB
Newer Older
1 2 3 4 5 6
!--------------------------------------------------------------------------------
! 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.
!--------------------------------------------------------------------------------

7
MODULE m_rinpXML
8 9 10 11 12 13 14
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!
!!! The routine r_inpXML reads in the inp.xml file
!!!
!!!                               GM'16
!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
15 16
CONTAINS
SUBROUTINE r_inpXML(&
Daniel Wortmann's avatar
Daniel Wortmann committed
17
                     atoms,obsolete,vacuum,input,stars,sliceplot,banddos,dimension,&
18
                     cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,enpara,coreSpecInput,wann,&
Daniel Wortmann's avatar
Daniel Wortmann committed
19 20
                     noel,namex,relcor,a1,a2,a3,scale,dtild,xmlElectronStates,&
                     xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType,&
21
                     l_kpts)
22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57

  USE iso_c_binding
  USE m_juDFT
  USE m_types
  USE m_symdata , ONLY : nammap, ord2, l_c2
  USE m_rwsymfile
  USE m_xmlIntWrapFort
  USE m_inv3
  USE m_spg2set
  USE m_closure, ONLY : check_close
  USE m_symproperties
  USE m_calculator
  USE m_constants
  USE m_inpeig
  USE m_sort
  USE m_enpara,    ONLY : r_enpara

  IMPLICIT NONE

  TYPE(t_input),INTENT(INOUT)   :: input
  TYPE(t_sym),INTENT(INOUT)     :: sym
  TYPE(t_stars),INTENT(INOUT)   :: stars 
  TYPE(t_atoms),INTENT(INOUT)   :: atoms
  TYPE(t_vacuum),INTENT(INOUT)   :: vacuum
  TYPE(t_obsolete),INTENT(INOUT) :: obsolete
  TYPE(t_kpts),INTENT(INOUT)     :: kpts
  TYPE(t_oneD),INTENT(INOUT)     :: oneD
  TYPE(t_hybrid),INTENT(INOUT)   :: hybrid
  TYPE(t_Jij),INTENT(INOUT)      :: Jij
  TYPE(t_cell),INTENT(INOUT)     :: cell
  TYPE(t_banddos),INTENT(INOUT)  :: banddos
  TYPE(t_sliceplot),INTENT(INOUT):: sliceplot
  TYPE(t_xcpot),INTENT(INOUT)    :: xcpot
  TYPE(t_noco),INTENT(INOUT)     :: noco
  TYPE(t_dimension),INTENT(OUT)  :: dimension
  TYPE(t_enpara)   ,INTENT(OUT)  :: enpara
58
  TYPE(t_coreSpecInput),INTENT(OUT) :: coreSpecInput
59
  TYPE(t_wann)   ,INTENT(INOUT)  :: wann
60
  LOGICAL, INTENT(OUT)           :: l_kpts
61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89
  INTEGER,          ALLOCATABLE, INTENT(INOUT) :: xmlElectronStates(:,:)
  INTEGER,          ALLOCATABLE, INTENT(INOUT) :: atomTypeSpecies(:)
  INTEGER,          ALLOCATABLE, INTENT(INOUT) :: speciesRepAtomType(:)
  REAL,             ALLOCATABLE, INTENT(INOUT) :: xmlCoreOccs(:,:,:)
  LOGICAL,          ALLOCATABLE, INTENT(INOUT) :: xmlPrintCoreStates(:,:)
  CHARACTER(len=3), ALLOCATABLE, INTENT(INOUT) :: noel(:)
  CHARACTER(len=4), INTENT(OUT)  :: namex
  CHARACTER(len=12), INTENT(OUT) :: relcor
  REAL, INTENT(OUT)              :: a1(3),a2(3),a3(3)
  REAL, INTENT(OUT)              :: scale, dtild
  
  CHARACTER(len=8) :: name(10)
  
  !+odim
  INTEGER MM,vM,m_cyl
  LOGICAL invs1,zrfs1
  INTEGER chi,rot
  LOGICAL d1,band
  NAMELIST /odim/ d1,MM,vM,m_cyl,chi,rot,invs1,zrfs1
  !-odim
  ! ..
  ! ..  Local Variables
  REAL     :: scpos  ,zc   
  INTEGER ieq,i,k,na,n,ii
  REAL s3,ah,a,hs2,rest
  LOGICAL l_hyb,l_sym,ldum
  INTEGER :: ierr
  ! ..
  !...  Local Arrays
Daniel Wortmann's avatar
Daniel Wortmann committed
90
  !   CHARACTER :: helpchar(atoms%ntype)
91 92 93 94
  CHARACTER(len=  4) :: chntype
  CHARACTER(len= 41) :: chform
  CHARACTER(len=100) :: line
  
95
  CHARACTER(len=20) :: tempNumberString
96 97 98
  CHARACTER(len=150) :: format
  CHARACTER(len=20) :: mixingScheme
  CHARACTER(len=10) :: loType
99
  LOGICAL :: kptGamma, l_relcor,ldummy
100 101 102 103 104 105 106 107 108 109
  INTEGER :: iAtomType, startCoreStates, endCoreStates
  CHARACTER(len=100) :: xPosString, yPosString, zPosString
  CHARACTER(len=200) :: coreStatesString
  !   REAL :: tempTaual(3,atoms%nat)
  REAL             :: coreStateOccs(29,2)
  INTEGER          :: coreStateNprnc(29), coreStateKappa(29)
  INTEGER          :: speciesXMLElectronStates(29)
  REAL             :: speciesXMLCoreOccs(2,29)
  LOGICAL          :: speciesXMLPrintCoreStates(29)

110
  INTEGER            :: iType, iLO, iSpecies, lNumCount, nNumCount, iLLO, jsp, j, l, absSum, numTokens
111 112 113 114
  INTEGER            :: numberNodes, nodeSum, numSpecies, n2spg, n1, n2, ikpt, iqpt
  INTEGER            :: atomicNumber, coreStates, gridPoints, lmax, lnonsphr, lmaxAPW
  INTEGER            :: latticeDef, symmetryDef, nop48, firstAtomOfType, errorStatus
  INTEGER            :: loEDeriv, ntp1, ios, ntst, jrc, minNeigd, providedCoreStates, providedStates
115
  INTEGER            :: nv, nv2, kq1, kq2, kq3, nprncTemp, kappaTemp, tempInt
Daniel Wortmann's avatar
Daniel Wortmann committed
116
  INTEGER            :: ldau_l(4), numVac, numU
117 118 119
  INTEGER            :: speciesEParams(0:3)
  INTEGER            :: mrotTemp(3,3,48)
  REAL               :: tauTemp(3,48)
120
  REAL               :: bk(3)
Daniel Wortmann's avatar
Daniel Wortmann committed
121
  LOGICAL            :: flipSpin, l_eV, invSym, l_qfix, relaxX, relaxY, relaxZ
122
  LOGICAL            :: l_vca, coreConfigPresent, l_enpara, l_orbcomp, tempBool
123
  REAL               :: magMom, radius, logIncrement, qsc(3), latticeScale, dr
Daniel Wortmann's avatar
Daniel Wortmann committed
124
  REAL               :: aTemp, zp, rmtmax, sumWeight, ldau_u(4), ldau_j(4), tempReal
125
  REAL               :: weightScale, eParamUp, eParamDown
Daniel Wortmann's avatar
Daniel Wortmann committed
126
  LOGICAL            :: l_amf(4)
127
  REAL, PARAMETER    :: boltzmannConst = 3.1668114e-6 ! value is given in Hartree/Kelvin
128
  INTEGER            :: lcutm,lcutwf,select(4)
129 130 131 132 133 134


  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
135
  CHARACTER(LEN=50)  :: versionString
136

137 138 139
  LOGICAL            :: ldaSpecies
  REAL               :: socscaleSpecies
  
140 141 142 143 144 145 146
  INTEGER, ALLOCATABLE :: lNumbers(:), nNumbers(:), speciesLLO(:)
  INTEGER, ALLOCATABLE :: loOrderList(:)
  INTEGER, ALLOCATABLE :: speciesNLO(:)
  INTEGER, ALLOCATABLE :: multtab(:,:), invOps(:), optype(:)
  INTEGER, ALLOCATABLE :: lmx1(:), nq1(:), nlhtp1(:)
  INTEGER, ALLOCATABLE :: speciesLOEDeriv(:)
  REAL,    ALLOCATABLE :: speciesLOeParams(:), speciesLLOReal(:)
147
  LOGICAL, ALLOCATABLE :: wannAtomList(:)
148

Daniel Wortmann's avatar
Daniel Wortmann committed
149 150 151 152 153 154 155
! Variables for MT radius testing:

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

156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176
  EXTERNAL prp_xcfft_box

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

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

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

  !TODO! these switches should be in the inp-file
  input%l_core_confpot=.true. !former CPP_CORE
  input%l_useapw=.false.   !former CPP_APW
Daniel Wortmann's avatar
Daniel Wortmann committed
177
  !WRITE(*,*) 'Start reading of inp.xml file'
178 179 180 181 182 183 184
  CALL xmlInitInterface()
  CALL xmlParseSchema(schemaFilename)
  CALL xmlParseDoc(docFilename)
  CALL xmlValidateDoc()
  CALL xmlInitXPath()

  ! Check version of inp.xml
185
  versionString = xmlGetAttributeValue('/fleurInput/@fleurInputVersion')
186 187
  IF((TRIM(ADJUSTL(versionString)).NE.'0.27').AND.(TRIM(ADJUSTL(versionString)).NE.'0.28').AND.&
     (TRIM(ADJUSTL(versionString)).NE.'0.29')) THEN
188 189 190 191 192 193 194 195 196
     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')

Daniel Wortmann's avatar
Daniel Wortmann committed
197
  atoms%nat = numberNodes
198 199 200

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

Daniel Wortmann's avatar
Daniel Wortmann committed
201
  atoms%ntype = numberNodes
202 203 204 205 206 207 208 209 210 211 212 213 214

  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))
Daniel Wortmann's avatar
Daniel Wortmann committed
215
  ALLOCATE(atoms%lda_u(4*atoms%ntype))
216 217 218 219
  ALLOCATE(atoms%bmu(atoms%ntype))
  ALLOCATE(atoms%relax(3,atoms%ntype))
  ALLOCATE(atoms%neq(atoms%ntype))
  ALLOCATE(atoms%taual(3,atoms%nat))
220
  ALLOCATE(atoms%label(atoms%nat))
221 222 223
  ALLOCATE(atoms%pos(3,atoms%nat))
  ALLOCATE(atoms%rmt(atoms%ntype))
  ALLOCATE(atoms%numStatesProvided(atoms%ntype))
224 225 226 227 228
  ALLOCATE(atoms%namex(atoms%ntype))
  ALLOCATE(atoms%icorr(atoms%ntype))
  ALLOCATE(atoms%igrd(atoms%ntype))
  ALLOCATE(atoms%krla(atoms%ntype))
  ALLOCATE(atoms%relcor(atoms%ntype))
229 230
  ALLOCATE(xcpot%lda_atom(atoms%ntype))
  
231 232
  atoms%namex = ''
  atoms%icorr = -99
233 234 235 236 237 238 239 240

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

  ALLOCATE(noco%soc_opt(atoms%ntype+2),noco%l_relax(atoms%ntype),noco%b_con(2,atoms%ntype))
  ALLOCATE(noco%alphInit(atoms%ntype),noco%alph(atoms%ntype),noco%beta(atoms%ntype))
241 242
  ALLOCATE(noco%socscale(atoms%ntype))
  
243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261
  ALLOCATE (Jij%alph1(atoms%ntype),Jij%l_magn(atoms%ntype),Jij%M(atoms%ntype))
  ALLOCATE (Jij%magtype(atoms%ntype),Jij%nmagtype(atoms%ntype))

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

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

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

262 263
  ALLOCATE (wannAtomList(atoms%nat))

264 265 266 267 268 269 270 271 272 273
  ! 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
274

275 276 277 278
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Comment section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

279 280 281 282 283 284 285 286 287 288 289
  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
290

291 292 293 294
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of calculationSetup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322
  ! Read general cutoff parameters

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

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

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

  ! Read SCF loop parametrization

  input%itmax = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@itmax'))
323
  input%minDistance = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@minDistance'))
324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345
  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'))
346 347 348 349 350
  IF((TRIM(ADJUSTL(versionString)).EQ.'0.27')) THEN
     input%coretail_lmax = 99
  ELSE
     input%coretail_lmax = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@coretail_lmax'))
  END IF
351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409
  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
  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

410
  ! Option kPointDensity
411
  kpts%kPointDensity(:) = 0.0
412 413 414 415
  xPathA = '/fleurInput/calculationSetup/bzIntegration/kPointDensity'
  numberNodes = xmlGetNumberOfNodes(xPathA)
  IF (numberNodes.EQ.1) THEN
     l_kpts = .FALSE.
416 417 418
     kpts%kPointDensity(1) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@denX'))
     kpts%kPointDensity(2) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@denY'))
     kpts%kPointDensity(3) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@denZ'))
419 420 421 422
     kpts%l_gamma = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@gamma'))
     kpts%specificationType = 4
  END IF

423 424 425 426 427 428 429 430 431 432
  ! 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%nkpt = kpts%nkpt3(1) * kpts%nkpt3(2) * kpts%nkpt3(3)
Daniel Wortmann's avatar
Daniel Wortmann committed
433
     kpts%specificationType = 2
434 435 436 437 438 439 440 441 442
  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'))
Daniel Wortmann's avatar
Daniel Wortmann committed
443
     kpts%nkpt = kpts%nkpt
Daniel Wortmann's avatar
Daniel Wortmann committed
444
     kpts%specificationType = 1
445

Daniel Wortmann's avatar
Daniel Wortmann committed
446 447
     ALLOCATE(kpts%bk(3,kpts%nkpt))
     ALLOCATE(kpts%wtkpt(kpts%nkpt))
448
     kpts%bk = 0.0
Daniel Wortmann's avatar
Daniel Wortmann committed
449
     kpts%wtkpt = 0.0
450 451 452 453 454 455 456 457 458 459 460 461 462 463
     kpts%posScale = 1.0

     numberNodes = xmlGetNumberOfNodes('/fleurInput/calculationSetup/bzIntegration/kPointCount/specialPoint')
     IF(numberNodes.EQ.1) THEN
        STOP 'Error: Single special k point provided. This does not make sense!'
     END IF
     kpts%numSpecialPoints = numberNodes
     IF(kpts%numSpecialPoints.GE.2) THEN
        DEALLOCATE(kpts%specialPoints)
        ALLOCATE(kpts%specialPoints(3,kpts%numSpecialPoints))
        ALLOCATE(kpts%specialPointNames(kpts%numSpecialPoints))
        DO i = 1, kpts%numSpecialPoints
           WRITE(xPathA,*) '/fleurInput/calculationSetup/bzIntegration/kPointCount/specialPoint[',i,']'
           valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
Daniel Wortmann's avatar
Daniel Wortmann committed
464 465 466
           kpts%specialPoints(1,i) = evaluatefirst(valueString)
           kpts%specialPoints(2,i) = evaluatefirst(valueString)
           kpts%specialPoints(3,i) = evaluatefirst(valueString)
467 468 469 470 471 472 473 474 475 476 477 478 479 480 481
           kpts%specialPointNames(i) = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@name')
        END DO
     END IF
  ELSE
     DEALLOCATE(kpts%specialPoints)
     ALLOCATE(kpts%specialPoints(3,kpts%numSpecialPoints))
     ALLOCATE(kpts%specialPointNames(kpts%numSpecialPoints))
  END IF

  ! Option kPointList
  numberNodes = xmlGetNumberOfNodes('/fleurInput/calculationSetup/bzIntegration/kPointList')
  IF (numberNodes.EQ.1) THEN
     l_kpts = .TRUE.
     numberNodes = xmlGetNumberOfNodes('/fleurInput/calculationSetup/bzIntegration/kPointList/kPoint')
     kpts%nkpt = numberNodes
482
     kpts%l_gamma = .FALSE.
Daniel Wortmann's avatar
Daniel Wortmann committed
483 484
     ALLOCATE(kpts%bk(3,kpts%nkpt))
     ALLOCATE(kpts%wtkpt(kpts%nkpt))
485
     kpts%bk = 0.0
Daniel Wortmann's avatar
Daniel Wortmann committed
486
     kpts%wtkpt = 0.0
Daniel Wortmann's avatar
Daniel Wortmann committed
487
     kpts%specificationType = 3
488 489 490 491 492 493 494 495

     kpts%posScale = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/bzIntegration/kPointList/@posScale'))
     weightScale = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/bzIntegration/kPointList/@weightScale'))

     DO i = 1, kpts%nkpt
        WRITE(xPathA,*) '/fleurInput/calculationSetup/bzIntegration/kPointList/kPoint[',i,']'
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
        READ(valueString,*) kpts%bk(1,i), kpts%bk(2,i), kpts%bk(3,i)
Daniel Wortmann's avatar
Daniel Wortmann committed
496 497
        kpts%wtkpt(i) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@weight'))
        kpts%wtkpt(i) = kpts%wtkpt(i) / weightScale
498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568
     END DO
  END IF

  ! Read in optional SOC parameters if present

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

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

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

  ! Read in optional noco parameters if present

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

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

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

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

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

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

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

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

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

569
     !WRITE(*,*) 'Note: TODO: Calculation of q points!'
570 571 572 573 574 575 576 577

     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
578 579
        !WRITE(*,*) 'Note: TODO: Integrate qsc directly into qss in input file!'
        !WRITE(*,*) '(no problem for users)'
580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642
     END IF
  END IF

  ! Read in optional 1D parameters if present

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

  oneD%odd%d1 = .FALSE.

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

  ! Read in optional expert modes switches

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

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

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

  ! Read in optional geometry optimization parameters

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

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

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

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

643 644
  ! Read in optional general LDA+U parameters

645 646 647 648 649 650
  xPathA = '/fleurInput/calculationSetup/ldaU'
  numberNodes = xmlGetNumberOfNodes(xPathA)
  IF (numberNodes.EQ.1) THEN
     input%ldauLinMix = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_linMix'))
     input%ldauMixParam = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@mixParam'))
     input%ldauSpinf = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@spinf'))
651 652
  END IF

653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687
  ! Read in optional q point mesh for spin spirals

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

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

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

  ! Read in optional E-Field parameters

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

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

     STOP 'Error: Reading input for E-Fields not yet implemented completely!'
     !      ALLOCATE(input%efield%sigEF(3*k1d, 3*k2d, nvac))
     !      input%efield%sigEF = 0.0
     IF (l_eV) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
688 689
        input%efield%sig_b(:) = input%efield%sig_b/hartree_to_ev_const
        !         input%efield%sigEF(:,:,:) = input%efield%sigEF/hartree_to_ev_const
690 691 692 693 694 695 696 697 698 699 700 701
     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
702 703 704 705 706

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

707
  ALLOCATE(enpara%evac0(2,input%jspins))
Daniel Wortmann's avatar
Daniel Wortmann committed
708
  ALLOCATE(enpara%lchg_v(2,input%jspins),enpara%skiplo(atoms%ntype,input%jspins))
709
  ALLOCATE(enpara%enmix(input%jspins))
710

711
  enpara%lchg_v = .FALSE.
712 713 714 715 716

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

717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822
  ! Read in lattice parameters

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

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

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

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

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

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

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

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

     numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix')
     IF (numberNodes.EQ.1) THEN
        latticeDef = 4
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix/row-1')))
        a1(1) = evaluateFirst(valueString)
        a1(2) = evaluateFirst(valueString)
        IF(.NOT.input%film) THEN
           a1(3) = evaluateFirst(valueString)
        END IF
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix/row-2')))
        a2(1) = evaluateFirst(valueString)
        a2(2) = evaluateFirst(valueString)
        IF(.NOT.input%film) THEN
           a2(3) = evaluateFirst(valueString)
        END IF
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix/row-3')))
        IF(.NOT.input%film) THEN
           a3(1) = evaluateFirst(valueString)
           a3(2) = evaluateFirst(valueString)
           a3(3) = evaluateFirst(valueString)
        ELSE
823
           !WRITE(*,*) 'Note: For film calculations only the upper left 2x2 part of the Bravais matrix is considered.'
824 825 826 827 828 829 830 831 832 833 834 835 836 837 838
        END IF
     END IF
  END IF ! Note: Further ways to define lattices might be added later. (1D lattice,...)

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

  ! Read in symmetry parameters

  sym%namgrp = 'any'

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

  IF (numberNodes.EQ.1) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
839
     sym%symSpecType = 2
840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871
     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
872
           IF (sym%namgrp.EQ.nammap(i)) n2spg = i
873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908
        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
Daniel Wortmann's avatar
Daniel Wortmann committed
909
     sym%symSpecType = 1
Daniel Wortmann's avatar
Daniel Wortmann committed
910
     sym%nop = 48
911 912 913 914 915 916 917 918 919 920 921 922 923 924
     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))

Daniel Wortmann's avatar
Daniel Wortmann committed
925 926 927
     sym%invs = .FALSE.
     sym%zrfs = .FALSE.

928
     DO k = 1, sym%nop
Daniel Wortmann's avatar
Daniel Wortmann committed
929
        absSum = 0
930 931 932
        DO i = 1, 3
           DO j = 1, 3
              sym%mrot(j,i,k) = mrotTemp(j,i,k)
Daniel Wortmann's avatar
Daniel Wortmann committed
933
              absSum = absSum + ABS(sym%mrot(j,i,k))
934 935 936
           END DO
           sym%tau(i,k) = tauTemp(i,k)
        END DO
Daniel Wortmann's avatar
Daniel Wortmann committed
937 938 939 940 941 942
        IF (absSum.EQ.3) THEN
           IF (ALL(sym%tau(:,k).EQ.0.0)) THEN
              IF ((sym%mrot(1,1,k).EQ.-1).AND.(sym%mrot(2,2,k).EQ.-1).AND.(sym%mrot(3,3,k).EQ.-1)) sym%invs = .TRUE.
              IF ((sym%mrot(1,1,k).EQ.1).AND.(sym%mrot(2,2,k).EQ.1).AND.(sym%mrot(3,3,k).EQ.-1)) sym%zrfs = .TRUE.
           END IF
        END IF
943
     END DO
Daniel Wortmann's avatar
Daniel Wortmann committed
944 945

     sym%invs2 = sym%invs.AND.sym%zrfs
946 947 948 949 950 951
  END IF

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

  IF (numberNodes.EQ.1) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
952
     sym%symSpecType = 3
953 954 955 956 957
     symmetryDef = 3

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

Daniel Wortmann's avatar
Daniel Wortmann committed
958
     IF (ALLOCATED(sym%mrot)) DEALLOCATE(sym%mrot)
959
     ALLOCATE(sym%mrot(3,3,sym%nop))
Daniel Wortmann's avatar
Daniel Wortmann committed
960
     IF (ALLOCATED(sym%tau)) DEALLOCATE(sym%tau)
961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128
     ALLOCATE(sym%tau(3,sym%nop))
     sym%symor = .TRUE.
     DO i = 1, sym%nop
        WRITE(xPathB,*) TRIM(ADJUSTL(xPathA))//'/symOp[',i,']/row-1'
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB)))))
        READ(valueString,*) sym%mrot(1,1,i), sym%mrot(1,2,i), sym%mrot(1,3,i), sym%tau(1,i)

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

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

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

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

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

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

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

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

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

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

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

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

  !some settings for film calculations
  vacuum%nmzd = 250
  vacuum%nmzxyd = 100
  vacuum%nvac = 2
  IF (sym%zrfs.OR.sym%invs) vacuum%nvac = 1
  IF (oneD%odd%d1) vacuum%nvac = 1
  cell%z1 = vacuum%dvac/2
  vacuum%nmz = vacuum%nmzd
  vacuum%delz = 25.0/vacuum%nmz
  IF (oneD%odd%d1) vacuum%delz = 20.0 / vacuum%nmz
  IF (vacuum%nmz.GT.vacuum%nmzd) CALL juDFT_error("nmzd",calledby ="inped")
  vacuum%nmzxy = vacuum%nmzxyd
  IF (vacuum%nmzxy.GT.vacuum%nmzxyd) CALL juDFT_error("nmzxyd",calledby ="inped")
1129 1130 1131 1132 1133 1134 1135 1136 1137 1138


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

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

1139 1140 1141 1142 1143 1144 1145 1146 1147 1148
  ! 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

1149
  CALL getXCParameters(namex,l_relcor,xcpot,hybrid%l_hybrid)
1150 1151

  IF (hybrid%l_hybrid) ALLOCATE(hybrid%lcutm1(atoms%ntype),hybrid%lcutwf(atoms%ntype),hybrid%select1(4,atoms%ntype))
1152

Daniel Wortmann's avatar
Daniel Wortmann committed
1153
  obsolete%lwb=.FALSE.
1154
  IF (xcpot%is_gga()) THEN
1155 1156 1157 1158
     obsolete%ndvgrd=6
     obsolete%chng=-0.1e-11
  END IF

1159
  IF (xcpot%is_gga()) THEN
1160 1161 1162 1163
     obsolete%ndvgrd = max(obsolete%ndvgrd,3)
  END IF


1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176
  !!! Hybrid stuff
  numberNodes = xmlGetNumberOfNodes('/fleurInput/xcFunctional/hybridFunctional')
  IF (numberNodes==0) THEN
     IF (hybrid%l_hybrid) CALL judft_error("Hybrid input missing in inp.xml")
  ELSE
     IF (.NOT.hybrid%l_hybrid) CALL judft_error("Hybrid parameters specified but no hybrid functional used")
     hybrid%gcutm1=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/xcFunctional/hybridFunctional/@gcutm'))
     hybrid%tolerance1=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/xcFunctional/hybridFunctional/@tolerance'))
     hybrid%ewaldlambda=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/xcFunctional/hybridFunctional/@ewaldlambda'))
     hybrid%lexp=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/xcFunctional/hybridFunctional/@lexp'))
     hybrid%bands1=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/xcFunctional/hybridFunctional/@bands'))
  ENDIF

1177 1178 1179
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of XC functional section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
1180
  
1181 1182 1183 1184
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of species section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

1185
  ALLOCATE (speciesNLO(numSpecies))
1186
  ALLOCATE(atoms%speciesName(numSpecies))
1187 1188

  atoms%numStatesProvided = 0
Daniel Wortmann's avatar
Daniel Wortmann committed
1189
  atoms%lapw_l(:) = -1
Daniel Wortmann's avatar
Daniel Wortmann committed
1190 1191 1192 1193
  atoms%n_u = 0

  DEALLOCATE(noel)
  ALLOCATE(noel(atoms%ntype))
1194 1195 1196 1197

  DO iSpecies = 1, numSpecies
     ! Attributes of species
     WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']'
1198
     atoms%speciesName(iSpecies) = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@name')))
1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217
     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

Daniel Wortmann's avatar
Daniel Wortmann committed
1218 1219
     numU = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/ldaU')
     IF (numU.GT.4) CALL juDFT_error("Too many U parameters provided for a certain species (maximum is 4).",calledby ="r_inpXML")
1220 1221 1222 1223
     ldau_l = -1
     ldau_u = 0.0
     ldau_j = 0.0
     l_amf = .FALSE.
Daniel Wortmann's avatar
Daniel Wortmann committed
1224 1225 1226 1227 1228 1229
     DO i = 1, numU
        WRITE(xPathB,*) i
        ldau_l(i) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU['//TRIM(ADJUSTL(xPathB))//']/@l'))
        ldau_u(i) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU['//TRIM(ADJUSTL(xPathB))//']/@U'))
        ldau_j(i) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU['//TRIM(ADJUSTL(xPathB))//']/@J'))
        l_amf(i) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU['//TRIM(ADJUSTL(xPathB))//']/@l_amf'))
1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251
     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)))))
1252
        IF(TRIM(ADJUSTL(atoms%speciesName(iSpecies))).EQ.TRIM(ADJUSTL(valueString))) THEN
1253 1254 1255 1256 1257
           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
Daniel Wortmann's avatar
Daniel Wortmann committed
1258
           noel(iType) = namat_const(atoms%nz(iType))
1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273
           atoms%zatom(iType) = atoms%nz(iType)
           atoms%rmt(iType) = radius
           atoms%jri(iType) = gridPoints
           atoms%dx(iType) = logIncrement
           atoms%lmax(iType) = lmax
           atoms%nlo(iType) = speciesNLO(iSpecies)
           atoms%ncst(iType) = coreStates
           atoms%lnonsph(iType) = lnonsphr
           atoms%lapw_l(iType) = lmaxAPW
           IF (flipSpin) THEN 
              atoms%nflip(iType) = 1
           ELSE
              atoms%nflip(iType) = 0
           ENDIF
           atoms%bmu(iType) = magMom
Daniel Wortmann's avatar
Daniel Wortmann committed
1274 1275 1276 1277 1278 1279 1280 1281
           DO i = 1, numU
              atoms%n_u = atoms%n_u + 1
              atoms%lda_u(atoms%n_u)%l = ldau_l(i)
              atoms%lda_u(atoms%n_u)%u = ldau_u(i)
              atoms%lda_u(atoms%n_u)%j = ldau_j(i)
              atoms%lda_u(atoms%n_u)%l_amf = l_amf(i)
              atoms%lda_u(atoms%n_u)%atomType = iType
           END DO
1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305
           atomTypeSpecies(iType) = iSpecies
           IF(speciesRepAtomType(iSpecies).EQ.-1) speciesRepAtomType(iSpecies) = iType
        END IF
     END DO
  END DO

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

  enpara%el0 = 0.0
  enpara%ello0 = 0.0
  enpara%lchange = .FALSE.
Daniel Wortmann's avatar
Daniel Wortmann committed
1306
  enpara%llochg = .FALSE.
1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324
  dimension%nstd = 29

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

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

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

1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338
     ! Parameters for hybrid functionals
     IF (hybrid%l_hybrid) THEN
        WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/prodBasis'
        numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
        IF (numberNodes.NE.1) CALL judft_error("Parameters for mixed basis are missing for some specified")
        lcutm =evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@lcutm'))
        lcutwf=evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@lcutwf'))
        xPathA=xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@select')
        SELECT(1)=evaluateFirstIntOnly(xPathA)
        SELECT(2)=evaluateFirstIntOnly(xPathA)
        SELECT(3)=evaluateFirstIntOnly(xPathA)
        SELECT(4)=evaluateFirstIntOnly(xPathA)
     ENDIF
        
1339 1340 1341 1342
     ! Special switches for species
     
     ldaspecies=.FALSE.
     socscalespecies=1.0
1343 1344 1345 1346 1347 1348
     WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/special'
     numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
     IF (numberNodes==1) THEN
        ldaSpecies = evaluateFirstBoolOnly(TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@lda'))))
        socscaleSpecies   = evaluateFirstOnly(TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@socscale'))))
     ENDIF
1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362