r_inpXML.F90 98.5 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
CONTAINS
16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38
   SUBROUTINE r_inpXML(&
      atoms,obsolete,vacuum,input,stars,sliceplot,banddos,DIMENSION,forcetheo,&
      cell,sym,xcpot,noco,oneD,hybrid,kpts,enpara,coreSpecInput,wann,&
      noel,namex,relcor,a1,a2,a3,dtild,xmlElectronStates,&
      xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType,&
      l_kpts)

      USE iso_c_binding
      USE m_juDFT
      USE m_types
      USE m_types_forcetheo_extended
      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_types_xcpot_inbuild
39
#ifdef CPP_LIBXC
40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57
      USE xc_f03_lib_m
#endif
      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_cell),INTENT(INOUT)     :: cell
      TYPE(t_banddos),INTENT(INOUT)  :: banddos
      TYPE(t_sliceplot),INTENT(INOUT):: sliceplot
      CLASS(t_xcpot),INTENT(INOUT),ALLOCATABLE :: xcpot
      TYPE(t_noco),INTENT(INOUT)     :: noco
58
      TYPE(t_dimension),INTENT(OUT)  :: DIMENSION
59 60 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 90 91 92 93 94 95 96 97 98
      TYPE(t_enpara)   ,INTENT(OUT)  :: enpara
      CLASS(t_forcetheo),ALLOCATABLE,INTENT(OUT):: forcetheo
      TYPE(t_coreSpecInput),INTENT(OUT) :: coreSpecInput
      TYPE(t_wann)   ,INTENT(INOUT)  :: wann
      LOGICAL, INTENT(OUT)           :: l_kpts
      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)              :: 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,vxc_id_c,vxc_id_x,exc_id_c,exc_id_x
      REAL s3,ah,a,hs2,rest,thetaj
      LOGICAL l_hyb,l_sym,ldum
      INTEGER :: ierr
      ! ..
      !...  Local Arrays
      !   CHARACTER :: helpchar(atoms%ntype)
      CHARACTER(len=  4) :: chntype
      CHARACTER(len= 41) :: chform
      CHARACTER(len=100) :: line

      CHARACTER(len=20) :: tempNumberString
99
      CHARACTER(len=150) :: FORMAT
100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131
      CHARACTER(len=20) :: mixingScheme
      CHARACTER(len=10) :: loType
      LOGICAL :: kptGamma, l_relcor,ldummy
      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)

      INTEGER            :: iType, iLO, iSpecies, lNumCount, nNumCount, iLLO, jsp, j, l, absSum, numTokens
      INTEGER            :: numberNodes, nodeSum, numSpecies, n2spg, n1, n2, ikpt, iqpt
      INTEGER            :: atomicNumber, coreStates, gridPoints, lmax, lnonsphr, lmaxAPW
      INTEGER            :: latticeDef, symmetryDef, nop48, firstAtomOfType, errorStatus
      INTEGER            :: loEDeriv, ntp1, ios, ntst, jrc, minNeigd, providedCoreStates, providedStates
      INTEGER            :: nv, nv2, kq1, kq2, kq3, nprncTemp, kappaTemp, tempInt
      INTEGER            :: ldau_l(4), numVac, numU
      INTEGER            :: speciesEParams(0:3)
      INTEGER            :: mrotTemp(3,3,48)
      REAL               :: tauTemp(3,48)
      REAL               :: bk(3)
      LOGICAL            :: flipSpin, l_eV, invSym, l_qfix, relaxX, relaxY, relaxZ
      LOGICAL            :: l_vca, coreConfigPresent, l_enpara, l_orbcomp, tempBool
      REAL               :: magMom, radius, logIncrement, qsc(3), latticeScale, dr
      REAL               :: aTemp, zp, rmtmax, sumWeight, ldau_u(4), ldau_j(4), tempReal
      REAL               :: weightScale, eParamUp, eParamDown
      LOGICAL            :: l_amf(4)
      REAL, PARAMETER    :: boltzmannConst = 3.1668114e-6 ! value is given in Hartree/Kelvin
      INTEGER            :: lcutm,lcutwf,hybSelect(4)
132
      REAL               :: evac0Temp(2,2)
133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160

      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
      CHARACTER(LEN=50)  :: versionString

      LOGICAL            :: ldaSpecies
      REAL               :: socscaleSpecies

      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(:)
      LOGICAL, ALLOCATABLE :: wannAtomList(:)

      ! Variables for MT radius testing:

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

      EXTERNAL prp_xcfft_box

161 162 163
      INTERFACE
         FUNCTION dropInputSchema() BIND(C, name="dropInputSchema")
            USE iso_c_binding
164
            INTEGER(c_int) dropInputSchema
165 166
         END FUNCTION dropInputSchema
      END INTERFACE
167 168 169 170

      errorStatus = 0
      errorStatus = dropInputSchema()
      IF(errorStatus.NE.0) THEN
171
         CALL juDFT_error('Error: Cannot print out FleurInputSchema.xsd')
172 173 174 175 176 177
      END IF

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

      !TODO! these switches should be in the inp-file
178 179
      input%l_core_confpot=.TRUE. !former CPP_CORE
      input%l_useapw=.FALSE.   !former CPP_APW
180 181 182 183 184 185 186 187 188 189 190
      !WRITE(*,*) 'Start reading of inp.xml file'
      CALL xmlInitInterface()
      CALL xmlParseSchema(schemaFilename)
      CALL xmlParseDoc(docFilename)
      CALL xmlValidateDoc()
      CALL xmlInitXPath()

      ! Check version of inp.xml
      versionString = xmlGetAttributeValue('/fleurInput/@fleurInputVersion')
      IF((TRIM(ADJUSTL(versionString)).NE.'0.27').AND.(TRIM(ADJUSTL(versionString)).NE.'0.28').AND.&
         (TRIM(ADJUSTL(versionString)).NE.'0.29')) THEN
191
         CALL juDFT_error('version number of inp.xml file is not compatible with this fleur version')
192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273
      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

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

      atoms%ntype = 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(4*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%label(atoms%nat))
      ALLOCATE(atoms%pos(3,atoms%nat))
      ALLOCATE(atoms%rmt(atoms%ntype))
      ALLOCATE(atoms%numStatesProvided(atoms%ntype))
      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))

      atoms%namex = ''
      atoms%icorr = -99

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

      ALLOCATE (wannAtomList(atoms%nat))

      ! 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
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Comment section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
277 278 279 280 281

      input%comment = '        '
      xPathA = '/fleurInput/comment'
      valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
      DO i = 1, LEN(TRIM(ADJUSTL(valueString)))
Matthias Redies's avatar
Matthias Redies committed
282
         IF (valueString(i:i) == ACHAR(10)) valueString(i:i) = ' ' !remove line breaks
283 284 285 286 287 288 289
      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
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of calculationSetup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
293 294 295 296 297 298 299 300 301 302

      ! Read general cutoff parameters

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

      stars%gmaxInit = stars%gmax

      xPathA = '/fleurInput/calculationSetup/cutoffs/@numbands'
      numberNodes = xmlGetNumberOfNodes(xPathA)
303
      DIMENSION%neigd = 0
304 305 306
      IF(numberNodes.EQ.1) THEN
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
         IF(TRIM(ADJUSTL(valueString)).EQ.'all') THEN
307
            CALL juDFT_error('Feature to calculate all eigenfunctions not yet implemented.')
308
         ELSE
309
            READ(valueString,*) DIMENSION%neigd
310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329
         END IF
      END IF

      ! Read SCF loop parametrization

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

      valueString = TRIM(ADJUSTL(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@imix')))
      SELECT CASE (valueString)
      CASE ('straight')
         input%imix = 0
      CASE ('Broyden1')
         input%imix = 3
      CASE ('Broyden2')
         input%imix = 5
      CASE ('Anderson')
         input%imix = 7
      CASE DEFAULT
330
         CALL juDFT_error('Error: unknown mixing scheme selected!')
331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355
      END SELECT

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

      ! Get parameters for core electrons

      input%ctail = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@ctail'))
      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
      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'))
      input%swsp = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@swsp'))
      input%lflip = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@lflip'))
      input%fixed_moment=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@fixed_moment'))

Matthias Redies's avatar
Matthias Redies committed
356
      IF (ABS(input%fixed_moment)>1E-8.AND.(input%jspins==1.OR.noco%l_noco)) CALL juDFT_error("Fixed moment only in collinear calculations with two spins")
357
      DIMENSION%jspd = input%jspins
358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375

      ! 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
376
         CALL juDFT_error('Invalid bzIntegration mode selected!')
377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393
      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
394
         CALL juDFT_error('Error: Multiple fermi Smearing parameters provided in input file!')
395 396 397 398 399 400 401
      END IF

      xPathA = '/fleurInput/calculationSetup/bzIntegration/@valenceElectrons'
      numberNodes = xmlGetNumberOfNodes(xPathA)
      IF (numberNodes.EQ.1) THEN
         input%zelec = evaluateFirstOnly(xmlGetAttributeValue(xPathA))
      ELSE
402
         CALL juDFT_error('Error: Optionality of valence electrons in input file not yet implemented!')
403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448
      END IF

      ! Option kPointDensity
      kpts%kPointDensity(:) = 0.0
      xPathA = '/fleurInput/calculationSetup/bzIntegration/kPointDensity'
      numberNodes = xmlGetNumberOfNodes(xPathA)
      IF (numberNodes.EQ.1) THEN
         l_kpts = .FALSE.
         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'))
         kpts%l_gamma = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@gamma'))
         kpts%specificationType = 4
      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%nkpt = kpts%nkpt3(1) * kpts%nkpt3(2) * kpts%nkpt3(3)
         kpts%specificationType = 2
      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'))
         kpts%nkpt = kpts%nkpt
         kpts%specificationType = 1

         ALLOCATE(kpts%bk(3,kpts%nkpt))
         ALLOCATE(kpts%wtkpt(kpts%nkpt))
         kpts%bk = 0.0
         kpts%wtkpt = 0.0
         kpts%posScale = 1.0

         numberNodes = xmlGetNumberOfNodes('/fleurInput/calculationSetup/bzIntegration/kPointCount/specialPoint')
         IF(numberNodes.EQ.1) THEN
449
            CALL juDFT_error('Error: Single special k point provided. This does not make sense!')
450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531
         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)))))
               kpts%specialPoints(1,i) = evaluatefirst(valueString)
               kpts%specialPoints(2,i) = evaluatefirst(valueString)
               kpts%specialPoints(3,i) = evaluatefirst(valueString)
               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
         kpts%l_gamma = .FALSE.
         ALLOCATE(kpts%bk(3,kpts%nkpt))
         ALLOCATE(kpts%wtkpt(kpts%nkpt))
         kpts%bk = 0.0
         kpts%wtkpt = 0.0
         kpts%specificationType = 3

         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)
            kpts%bk(:,i)=kpts%bk(:,i)/kpts%posScale
            kpts%wtkpt(i) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@weight'))
            kpts%wtkpt(i) = kpts%wtkpt(i) / weightScale
         END DO
         kpts%posScale=1.0
      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

      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%l_spav = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@spav'))
      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.
      noco%mix_b = 0.0
      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

      IF ((noco%l_noco).AND.(numberNodes.EQ.0)) THEN
532
         CALL juDFT_error('Error: l_noco is true but no noco parameters set in xml input file!')
533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632
      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'))

         noco%mix_b = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@mix_b'))

         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
      input%isec1 = 999999
      input%secvar = .FALSE.

      IF (numberNodes.EQ.1) THEN
         input%gw = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@gw'))
         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 general LDA+U parameters

      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'))
      END IF

      ! Read in optional q point mesh for spin spirals

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

      !   IF ((noco%l_ss).AND.(numberNodes.EQ.0)) THEN
Matthias Redies's avatar
Matthias Redies committed
633
      !      call juDFT_error('Error: l_ss is true but no q point mesh set in xml input file!')
634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650
      !   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'))

651
         CALL juDFT_error('Error: Reading input for E-Fields not yet implemented completely!')
652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669
         !      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/hartree_to_ev_const
         !         input%efield%sigEF(:,:,:) = input%efield%sigEF/hartree_to_ev_const
         !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

670 671 672
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of calculationSetup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
673

674 675 676
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of cell section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711

      ! 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'))
         input%scaleCell = 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
712
            evac0Temp = eVac0Default_const
713 714 715 716 717 718 719 720 721 722 723 724
            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
725 726
                  evac0Temp(numVac,1) = eParamUp
                  IF(input%jspins.GT.1) evac0Temp(numVac,2) = eParamDown
Matthias Redies's avatar
Matthias Redies committed
727
                  IF(i == 1) THEN
728 729
                     evac0Temp(3-numVac,1) = eParamUp
                     IF(input%jspins.GT.1) evac0Temp(3-numVac,2) = eParamDown
730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848
                  END IF
               END DO
            END IF
         END IF

         numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/a1')
         IF (numberNodes.EQ.1) THEN
            latticeDef = 1
            input%scaleA1 = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/a1/@scale'))
            a1(1) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/a1'))
            a1(1) = a1(1) * input%scaleA1
            numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/a2')
            IF (numberNodes.EQ.1) THEN
               latticeDef = 2
               input%scaleA2 = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/a2/@scale'))
               a2(2) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/a2'))
               a2(2) = a2(2) * input%scaleA2
            END IF
            IF(.NOT.input%film) THEN
               input%scaleC = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/c/@scale'))
               a3(3) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/c'))
               a3(3) = a3(3) * input%scaleC
            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
               input%scaleC = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/c/@scale'))
               a3(3) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/c'))
               a3(3) = a3(3) * input%scaleC
            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
               !WRITE(*,*) 'Note: For film calculations only the upper left 2x2 part of the Bravais matrix is considered.'
            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
         sym%symSpecType = 2
         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
849
               IF (.NOT.((cell%latnam.EQ.'hx3').OR.(cell%latnam.EQ.'hex'))) THEN
850 851 852 853 854 855
                  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
856
               IF (sym%zrfs.AND.(.NOT.l_c2(n2spg))) sym%nop = 2*sym%nop
857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973
            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
         sym%symSpecType = 1
         sym%nop = 48
         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))

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

         DO k = 1, sym%nop
            absSum = 0
            DO i = 1, 3
               DO j = 1, 3
                  sym%mrot(j,i,k) = mrotTemp(j,i,k)
                  absSum = absSum + ABS(sym%mrot(j,i,k))
               END DO
               sym%tau(i,k) = tauTemp(i,k)
            END DO
            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
         END DO

         sym%invs2 = sym%invs.AND.sym%zrfs
      END IF

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

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

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

         IF (ALLOCATED(sym%mrot)) DEALLOCATE(sym%mrot)
         ALLOCATE(sym%mrot(3,3,sym%nop))
         IF (ALLOCATED(sym%tau)) DEALLOCATE(sym%tau)
         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)
974
            a1(1) = aTemp*0.5*SQRT(2.0)
975
            a1(2) = -aTemp*0.5
976
            a2(1) = aTemp*0.5*SQRT(2.0)
977 978 979
            a2(2) = aTemp*0.5
         ELSE IF (cell%latnam.EQ.'hex') THEN
            aTemp = 0.5*a1(1)
980
            a1(1) = aTemp*SQRT(3.0)
981 982 983 984 985 986
            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
987
            a1(2) = -aTemp*SQRT(3.0)
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
            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(:,:)
1035
      cell%omtil = ABS(cell%omtil)
1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047

      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)
Matthias Redies's avatar
Matthias Redies committed
1048
         IF (cell%area < 1.0e-7) THEN
1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067
            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)
1068
         IF (.NOT.input%film) sym%nop2=sym%nop
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
         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")

Matthias Redies's avatar
Matthias Redies committed
1099 1100 1101
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! End of cell section
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
1102

Matthias Redies's avatar
Matthias Redies committed
1103 1104 1105
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! Start of XC functional section
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
1106 1107 1108 1109 1110

      !Read in libxc parameters if present
      xPathA = '/fleurInput/xcFunctional/LibXCID'
      xPathB = '/fleurInput/xcFunctional/LibXCName'

1111 1112 1113
      IF(xmlGetNumberOfNodes(xPathA) == 1 .AND. xmlGetNumberOfNodes(xPathB) == 1) THEN
         CALL judft_error("LibXC is given both by Name and ID and is therefore overdetermined", calledby="r_inpXML")
      ENDIF
1114 1115 1116 1117 1118 1119 1120 1121


      ! LibXCID 
      IF (xmlGetNumberOfNodes(xPathA) == 1) THEN
#ifdef CPP_LIBXC
         vxc_id_x=evaluateFirstOnly(xmlGetAttributeValue(xPathA // '/@exchange'))
         vxc_id_c=evaluateFirstOnly(xmlGetAttributeValue(xPathA // '/@correlation'))

1122
         IF(xmlGetNumberOfNodes(TRIM(xPathA) // '/@etot_exchange') == 1) THEN
1123
            exc_id_x = evaluateFirstOnly(xmlGetAttributeValue(xPathA // '/@etot_exchange'))
1124
         ELSE
1125
            exc_id_x = vxc_id_x
1126
         ENDIF
1127
         
1128
         IF(xmlGetNumberOfNodes(TRIM(xPathA) // '/@exc_correlation') == 1) THEN
1129
            exc_id_c = evaluateFirstOnly(xmlGetAttributeValue(xPathA // '/@exc_correlation'))
1130
         ELSE
1131
            exc_id_c = vxc_id_c
1132
         ENDIF
1133
#else
1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144
         CALL judft_error("To use libxc functionals you have to compile with libXC support")
#endif
      ! LibXCName 
      ELSEIF (xmlGetNumberOfNodes(TRIM(xPathB)) == 1) THEN
#ifdef CPP_LIBXC
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(xPathB) // '/@exchange')))
         vxc_id_x =  xc_f03_functional_get_number(TRIM(valueString))

         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(xPathB) // '/@correlation')))
         vxc_id_c =  xc_f03_functional_get_number(TRIM(valueString))
         
Matthias Redies's avatar
Matthias Redies committed
1145 1146
         IF(xmlGetNumberOfNodes(TRIM(xPathB) // '/@etot_exchange') == 1) THEN
            valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(xPathB) // '/@etot_exchange')))
1147
            exc_id_x =  xc_f03_functional_get_number(TRIM(valueString))
1148
         ELSE
1149
            exc_id_x = vxc_id_x
1150
         ENDIF
1151
         
Matthias Redies's avatar
Matthias Redies committed
1152 1153
         IF(xmlGetNumberOfNodes(TRIM(xPathB) // '/@etot_correlation') == 1) THEN
            valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(xPathB) // '/@etot_correlation')))
1154
            exc_id_c =  xc_f03_functional_get_number(TRIM(valueString))
1155
         ELSE
1156
            exc_id_c = vxc_id_c
1157
         ENDIF
1158 1159 1160 1161
#else
         CALL judft_error("To use libxc functionals you have to compile with libXC support")
#endif
      ELSE
Matthias Redies's avatar
Matthias Redies committed
1162 1163
         vxc_id_x=0; vxc_id_c=0;
         exc_id_x=0; exc_id_c=0;
1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189
      ENDIF

      ! Read in xc functional parameters
      valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL('/fleurInput/xcFunctional/@name')))))
      namex(1:4) = valueString(1:4)
      l_relcor = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/xcFunctional/@relativisticCorrections'))

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

      !now initialize the xcpot variable
      CALL setXCParameters(atoms,valueString,l_relcor,input%jspins,vxc_id_x,vxc_id_c,exc_id_x, exc_id_c, xcpot)

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

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

      obsolete%lwb=.FALSE.
1190
      IF (xcpot%needs_grad()) THEN
1191 1192 1193 1194
         obsolete%ndvgrd=6
         obsolete%chng=-0.1e-11
      END IF

1195
      IF (xcpot%needs_grad()) THEN
1196
         obsolete%ndvgrd = MAX(obsolete%ndvgrd,3)
1197 1198 1199 1200 1201 1202
      END IF

      hybrid%gcutm1 = input%rkmax - 0.5
      hybrid%tolerance1 = 1.0e-4
      hybrid%ewaldlambda = 3
      hybrid%lexp = 16
1203
      hybrid%bands1 = DIMENSION%neigd
1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215

      numberNodes = xmlGetNumberOfNodes('/fleurInput/calculationSetup/prodBasis')
      IF (numberNodes==0) THEN
         IF (hybrid%l_hybrid) CALL judft_error("Mixed product basis input missing in inp.xml")
      ELSE
         hybrid%gcutm1=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/prodBasis/@gcutm'))
         hybrid%tolerance1=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/prodBasis/@tolerance'))
         hybrid%ewaldlambda=evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/prodBasis/@ewaldlambda'))
         hybrid%lexp=evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/prodBasis/@lexp'))
         hybrid%bands1=evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/prodBasis/@bands'))
      ENDIF

1216 1217 1218
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of XC functional section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
1219

1220 1221 1222
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of species section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281

      ALLOCATE (speciesNLO(numSpecies))
      ALLOCATE(atoms%speciesName(numSpecies))

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

      DEALLOCATE(noel)
      ALLOCATE(noel(atoms%ntype))

      DO iSpecies = 1, numSpecies
         ! Attributes of species
         WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']'
         atoms%speciesName(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

         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")
         ldau_l = -1
         ldau_u = 0.0
         ldau_j = 0.0
         l_amf = .FALSE.
         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'))
         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
1282
               CALL judft_error('Error in LO input: l quantum number count does not equal n quantum number count')
1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326
            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(atoms%speciesName(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
               noel(iType) = namat_const(atoms%nz(iType))
               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
               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
               atomTypeSpecies(iType) = iSpecies
               IF(speciesRepAtomType(iSpecies).EQ.-1) speciesRepAtomType(iSpecies) = iType
            END IF
         END DO
      END DO

1327
      atoms%lmaxd = MAXVAL(atoms%lmax(:))
1328 1329 1330
      atoms%llod  = 0
      atoms%nlod = 0
      DO iType = 1, atoms%ntype
1331
         atoms%nlod = MAX(atoms%nlod,atoms%nlo(iType))
1332
      END DO
1333
      atoms%nlod = MAX(atoms%nlod,2) ! for chkmt
1334 1335 1336 1337
      ALLOCATE(atoms%llo(atoms%nlod,atoms%ntype)); atoms%llo=-1
      ALLOCATE(atoms%ulo_der(atoms%nlod,atoms%ntype))
      ALLOCATE(atoms%l_dulo(atoms%nlod,atoms%ntype)) ! For what is this?

1338
      DIMENSION%nstd = 29
1339

1340 1341 1342
      ALLOCATE(atoms%coreStateOccs(DIMENSION%nstd,2,atoms%ntype)); atoms%coreStateOccs=0.0
      ALLOCATE(atoms%coreStateNprnc(DIMENSION%nstd,atoms%ntype))
      ALLOCATE(atoms%coreStateKappa(DIMENSION%nstd,atoms%ntype))
1343 1344

      CALL enpara%init(atoms,input%jspins)
1345
      enpara%evac0(:,:) = evac0Temp(:,:)
1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401

      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'))

         ! 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')
            hybSelect(1) = NINT(evaluateFirst(xPathA))
            hybSelect(2) = NINT(evaluateFirst(xPathA))
            hybSelect(3) = NINT(evaluateFirst(xPathA))
            hybSelect(4) = NINT(evaluateFirst(xPathA))
         ENDIF

         ! Special switches for species
         ldaspecies=.FALSE.
         socscalespecies=1.0
         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
         ! Explicitely provided core configurations

         coreConfigPresent = .FALSE.
         providedCoreStates = 0
         providedStates = 0
         coreStateOccs = 0.0
         speciesXMLElectronStates = noState_const
         speciesXMLCoreOccs = -1.0
         speciesXMLPrintCoreStates = .FALSE.
         WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/electronConfig'
         numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
         IF (numberNodes.EQ.1) THEN
            coreConfigPresent = .TRUE.
            valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/coreConfig')
            token = popFirstStringToken(valueString)
            DO WHILE (token.NE.' ')
               IF (token(1:1).EQ.'[') THEN
                  DO i = 1, 6
                     IF (TRIM(ADJUSTL(token)).EQ.nobleGasConfigList_const(i)) THEN
                        IF (providedCoreStates+nobleGasNumStatesList_const(i).GT.29) THEN
1402
                           CALL judft_error('Error: Too many core states provided in xml input file!')
1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417
                        END IF
                        DO j = providedCoreStates+1, providedCoreStates+nobleGasNumStatesList_const(i)
                           coreStateOccs(j-providedCoreStates,:) = coreStateNumElecsList_const(j)
                           coreStateNprnc(j-providedCoreStates) = coreStateNprncList_const(j)
                           coreStateKappa(j-providedCoreStates) = coreStateKappaList_const(j)
                           speciesXMLElectronStates(j) = coreState_const
                        END DO
                        providedCoreStates = providedCoreStates + nobleGasNumStatesList_const(i)
                     END IF
                  END DO
               ELSE
                  DO i = 1, 29
                     IF (TRIM(ADJUSTL(token)).EQ.coreStateList_const(i)) THEN
                        providedCoreStates = providedCoreStates + 1
                        IF (providedCoreStates.GT.29) THEN
1418
                           CALL judft_error('Error: Too many core states provided in xml input file!')
1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438
                        END IF
                        coreStateOccs(providedCoreStates,:) = coreStateNumElecsList_const(i)
                        coreStateNprnc(providedCoreStates) = coreStateNprncList_const(i)
                        coreStateKappa(providedCoreStates) = coreStateKappaList_const(i)
                        speciesXMLElectronStates(i) = coreState_const
                     END IF
                  END DO
               END IF
               token = popFirstStringToken(valueString)
            END DO
            numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/valenceConfig')
            providedStates = providedCoreStates
            IF(numberNodes.EQ.1) THEN
               valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/valenceConfig')
               token = popFirstStringToken(valueString)
               DO WHILE (token.NE.' ')
                  DO i = 1, 29
                     IF (TRIM(ADJUSTL(token)).EQ.coreStateList_const(i)) THEN
                        providedStates = providedStates + 1
                        IF (providedStates.GT.29) THEN
1439
                           CALL judft_error('Error: Too many valence states provided in xml input file!')
1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458
                        END IF
                        coreStateOccs(providedStates,:) = coreStateNumElecsList_const(i)
                        coreStateNprnc(providedStates) = coreStateNprncList_const(i)
                        coreStateKappa(providedStates) = coreStateKappaList_const(i)
                        speciesXMLElectronStates(i) = valenceState_const
                     END IF
                  END DO
                  token = popFirstStringToken(valueString)
               END DO
            END IF
         END IF

         ! Explicitely provided core occupations

         WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/electronConfig/stateOccupation'
         numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
         IF (numberNodes.GE.1) THEN
            IF (.NOT.coreConfigPresent) THEN
               WRITE(*,*) 'Note: This just has to be implemented:'