w_inpXML.f90 27.1 KB
Newer Older
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
MODULE m_winpXML

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!
!!!   XML input file generator
!!!
!!!   This subroutine is supposed to write out a file inp.xml
!!!   containing all required input data.
!!!                                         GM'16
!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CONTAINS
SUBROUTINE w_inpXML(&
&                   atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
&                   cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,&
&                   noel,namex,relcor,a1,a2,a3,scale,dtild_opt,name_opt,&
17
&                   xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
18
&                   atomTypeSpecies,speciesRepAtomType,l_outFile,numSpecies,&
19
&                   enpara)
20 21 22

   USE m_types
   USE m_juDFT_init
23
   USE m_constants
24
   USE m_xmlOutput
25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43

   IMPLICIT NONE

! arguments

   TYPE(t_input),INTENT(IN)   :: input
   TYPE(t_sym),INTENT(IN)     :: sym
   TYPE(t_stars),INTENT(IN)   :: stars 
   TYPE(t_atoms),INTENT(IN)   :: atoms
   TYPE(t_vacuum),INTENT(IN)   :: vacuum
   TYPE(t_obsolete),INTENT(IN) :: obsolete
   TYPE(t_kpts),INTENT(IN)     :: kpts
   TYPE(t_oneD),INTENT(IN)     :: oneD
   TYPE(t_hybrid),INTENT(IN)   :: hybrid
   TYPE(t_Jij),INTENT(IN)      :: Jij
   TYPE(t_cell),INTENT(IN)     :: cell
   TYPE(t_banddos),INTENT(IN)  :: banddos
   TYPE(t_sliceplot),INTENT(IN):: sliceplot
   TYPE(t_xcpot),INTENT(IN)    :: xcpot
44
   TYPE(t_noco),INTENT(IN)     :: noco
45
   TYPE(t_enpara),INTENT(IN)   :: enpara
46
   INTEGER, INTENT (IN)        :: numSpecies
47 48
   INTEGER, INTENT (IN)        :: div(3)
   INTEGER, INTENT (IN)        :: atomTypeSpecies(atoms%ntype)
49 50
   INTEGER, INTENT (IN)        :: speciesRepAtomType(numSpecies)
   LOGICAL, INTENT (IN)        :: l_gamma, l_outFile
51 52
   REAL,    INTENT (IN)        :: a1(3),a2(3),a3(3),scale
   REAL, INTENT (IN)     :: xmlCoreOccs(2,29,atoms%ntype)
53
   INTEGER, INTENT (IN)  :: xmlElectronStates(29,atoms%ntype)
54 55
   LOGICAL, INTENT (IN)  :: xmlPrintCoreStates(29,atoms%ntype)
   CHARACTER(len=3),INTENT(IN) :: noel(atoms%ntypd)
56
   CHARACTER(len=4),INTENT(IN) :: namex
57 58 59 60 61
   CHARACTER(len=12),INTENT(IN):: relcor
   REAL,INTENT(IN),OPTIONAL    :: dtild_opt
   CHARACTER(len=8),INTENT(IN),OPTIONAL:: name_opt(10)


62
   INTEGER :: iSpecies, fileNum
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 99 100 101 102 103 104
   CHARACTER(len=8) :: name(10)

!+lda+u
   REAL    u,j
   INTEGER l
   LOGICAL l_amf
   CHARACTER(len=3) ch_test
   NAMELIST /ldaU/ l,u,j,l_amf
!-lda+u
!+odim
   INTEGER MM,vM,m_cyl
   LOGICAL invs1,zrfs1
   INTEGER chi,rot
   LOGICAL d1,band
   NAMELIST /odim/ d1,MM,vM,m_cyl,chi,rot,invs1,zrfs1
!-odim
! ..
! ..  Local Variables
   REAL     ::dtild ,scpos, zc, sumWeight
   INTEGER  ::nw,idsprs, n1, n2
   INTEGER ieq,i,k,na,n,ilo
   REAL s3,ah,a,hs2,rest
   LOGICAL l_hyb,l_sym,ldum
   INTEGER :: ierr
! ..
!...  Local Arrays
   CHARACTER :: helpchar(atoms%ntypd)
   CHARACTER(len=  4) :: chntype
   CHARACTER(len= 41) :: chform
   CHARACTER(len=100) :: line

!     added for HF and hybrid functionals
   REAL                  ::  aMix,omega
   INTEGER               :: idum
   CHARACTER (len=1)     ::  check

   CHARACTER(len=20) :: tempNumberString, speciesName
   CHARACTER(len=150) :: format
   CHARACTER(len=20) :: mixingScheme
   CHARACTER(len=10) :: loType
   CHARACTER(len=10) :: bzIntMode
   CHARACTER(len=200) :: symFilename
105
   LOGICAL :: kptGamma, l_relcor, l_explicit
106 107
   INTEGER :: iAtomType, startCoreStates, endCoreStates
   CHARACTER(len=100) :: xPosString, yPosString, zPosString
108
   CHARACTER(len=200) :: coreStatesString, valenceStatesString
109 110 111 112 113 114 115
   REAL :: tempTaual(3,atoms%nat)
   REAL :: a1Temp(3),a2Temp(3),a3Temp(3)
   REAL :: amatTemp(3,3), bmatTemp(3,3)
   CHARACTER(len=7) :: coreStateList(29) !'(1s1/2)'
   CHARACTER(len=4) :: nobleGasConfigList(6) !'[He]'

   DATA coreStateList / '(1s1/2)','(2s1/2)','(2p1/2)','(2p3/2)','(3s1/2)',&
116
&                       '(3p1/2)','(3p3/2)','(3d3/2)','(3d5/2)','(4s1/2)',&
117 118 119 120 121 122 123 124 125 126 127 128 129 130
&                       '(4p1/2)','(4p3/2)','(5s1/2)','(4d3/2)','(4d5/2)',&
&                       '(5p1/2)','(5p3/2)','(6s1/2)','(4f5/2)','(4f7/2)',&
&                       '(5d3/2)','(5d5/2)','(6p1/2)','(6p3/2)','(7s1/2)',&
&                       '(5f5/2)','(5f7/2)','(6d3/2)','(6d5/2)' /

   DATA nobleGasConfigList / '[He]','[Ne]','[Ar]','[Kr]','[Xe]','[Rn]' /

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

   symFilename = 'sym.out'
   kptGamma = l_gamma
   band = .false.
   nw=1
131 132
   IF (TRIM(ADJUSTL(namex)).EQ.'hf'.OR.TRIM(ADJUSTL(namex)).EQ.'exx'.OR.&
       TRIM(ADJUSTL(namex)).EQ.'hse'.OR.TRIM(ADJUSTL(namex)).EQ.'vhse') l_hyb = .true.
133 134 135 136 137 138 139 140 141 142 143 144 145
   l_relcor=.true.
   IF(relcor.EQ.'relativi') THEN
      l_relcor=.true.
   ELSE 
      l_relcor=.false.
   END IF

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

146 147 148 149 150 151 152
   fileNum = -1
   IF(l_outFile) THEN
      fileNum = getXMLOutputUnitNumber()
   ELSE
      fileNum = 5
      OPEN (fileNum,file='inp.xml',form='formatted',status='unknown')
      REWIND (fileNum)
153

154 155 156
      WRITE (fileNum,'(a)') '<?xml version="1.0" encoding="UTF-8" standalone="no"?>'
      WRITE (fileNum,'(a)') '<fleurInput fleurInputVersion="0.27">'
   END IF
157 158

   IF(PRESENT(name_opt)) THEN
159 160 161
      WRITE (fileNum,'(a)') '   <comment>'
      WRITE (fileNum,'(a6,10a8)') '      ',name
      WRITE (fileNum,'(a)') '   </comment>'
162 163
   END IF

164
   WRITE (fileNum,'(a)') '   <calculationSetup>'
165 166 167

!      <cutoffs Kmax="3.60000" Gmax="11.000000" GmaxXC="9.200000" numbands="0"/>
   110 FORMAT('      <cutoffs Kmax="',f0.8,'" Gmax="',f0.8,'" GmaxXC="',f0.8,'" numbands="',i0,'"/>')
168
   WRITE (fileNum,110) input%rkmax,stars%gmax,xcpot%gmaxxc,input%gw_neigd
169 170 171 172 173 174 175 176 177 178 179 180 181 182 183

!      <scfLoop itmax="9" maxIterBroyd="99" imix="Anderson" alpha="0.05" spinf="2.00"/>
   120 FORMAT('      <scfLoop itmax="',i0,'" maxIterBroyd="',i0,'" imix="',a,'" alpha="',f0.8,'" spinf="',f0.8,'"/>')
   SELECT CASE (input%imix)
      CASE (1) 
         mixingScheme='straight'
      CASE (3) 
         mixingScheme='Broyden1'
      CASE (5) 
         mixingScheme='Broyden2'
      CASE (7) 
         mixingScheme='Anderson'
      CASE DEFAULT 
         mixingScheme='errorUnknownMixing'
   END SELECT
184
   WRITE (fileNum,120) input%itmax,input%maxiter,TRIM(mixingScheme),input%alpha,input%spinf
185 186 187

!      <coreElectrons ctail="T" frcor="F" kcrel="0"/>
   130 FORMAT('      <coreElectrons ctail="',l1,'" frcor="',l1,'" kcrel="',i0,'"/>')
188
   WRITE (fileNum,130) input%ctail,input%frcor,input%kcrel
189 190 191

!      <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
   140 FORMAT('      <magnetism jspins="',i0,'" l_noco="',l1,'" l_J="',l1,'" swsp="',l1,'" lflip="',l1,'"/>')
192
   WRITE (fileNum,140) input%jspins,noco%l_noco,jij%l_J,input%swsp,input%lflip
193 194 195

!      <soc theta="0.00000" phi="0.00000" l_soc="F" spav="F" off="F" soc66="F"/>
   150 FORMAT('      <soc theta="',f0.8,'" phi="',f0.8,'" l_soc="',l1,'" spav="',l1,'" off="',l1,'" soc66="',l1,'"/>')
196
   WRITE (fileNum,150) noco%theta,noco%phi,noco%l_soc,noco%soc_opt(atoms%ntype+2),noco%soc_opt(atoms%ntype+1),obsolete%eig66(2)
197 198 199 200 201 202 203 204

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

   IF (oneD%odd%d1) THEN
      170 FORMAT('      <oneDParams d1="',l1,'" MM="',i0,'" vM="',i0,'" m_cyl="',i0,'" chi="',i0,'" rot="',i0,'" invs1="',l1,'" zrfs1="',l1,'"/>')
205
      WRITE (fileNum,170) oneD%odd%d1,oneD%odd%M,oneD%odd%mb,oneD%odd%m_cyl,oneD%odd%chi,oneD%odd%rot,oneD%odd%invs,oneD%odd%zrfs
206 207 208 209
   END IF

!      <expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F" />
   180 FORMAT('      <expertModes gw="',i0,'" pot8="',l1,'" eig66="',l1,'" lpr="',i0,'" isec1="',i0,'" secvar="',l1,'"/>')
210
   WRITE (fileNum,180) input%gw,obsolete%pot8,obsolete%eig66(1),obsolete%lpr,input%isec1,input%secvar
211 212 213

!      <geometryOptimization l_f="F" xa="2.00000" thetad="330.00000" epsdisp="0.00001" epsforce="0.00001"/>
   190 FORMAT('      <geometryOptimization l_f="',l1,'" xa="',f0.8,'" thetad="',f0.8,'" epsdisp="',f0.8,'" epsforce="',f0.8,'"/>')
214
   WRITE (fileNum,190) input%l_f,input%xa,input%thetad,input%epsdisp,input%epsforce
215 216 217 218 219 220 221 222 223 224 225 226 227

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

   bzIntMode = 'hist'
   IF(input%gauss) THEN
      bzIntMode = 'gauss'
   ELSE IF(input%tria) THEN
      bzIntMode = 'tria'
   END IF
!      <bzIntegration valenceElectrons="8.00000" mode="hist" fermiSmearingEnergy="0.00100">
   200 FORMAT('      <bzIntegration valenceElectrons="',f0.8,'" mode="',a,'" fermiSmearingEnergy="',f0.8,'">')
228
   WRITE (fileNum,200) input%zelec,TRIM(ADJUSTL(bzIntMode)),input%tkb
229

230 231
   l_explicit = juDFT_was_argument("-explicit").OR.l_outFile
   IF(l_explicit) THEN
232
      sumWeight = 0.0
233
      DO i = 1, kpts%nkpt
234 235 236
         sumWeight = sumWeight + kpts%weight(i)
      END DO
      205 FORMAT('         <kPointList posScale="',f0.8,'" weightScale="',f0.8,'" count="',i0,'">')
237
      WRITE (fileNum,205) kpts%posScale, sumWeight, kpts%nkpt
238 239
      DO i = 1, kpts%nkpt
         206 FORMAT('            <kPoint weight="',f12.6,'">',f12.6,' ',f12.6,' ',f12.6,'</kPoint>')
240
         WRITE (fileNum,206) kpts%weight(i), kpts%bk(1,i), kpts%bk(2,i), kpts%bk(3,i)
241
      END DO
242
      WRITE (fileNum,'(a)')('         </kPointList>')
243 244 245
   ELSE IF( (div(1) == 0).OR.(div(2) == 0) ) THEN
!            <kPointCount count="100" gamma="F"/>
      208 FORMAT('         <kPointCount count="',i0,'" gamma="',l1,'"/>')
246
      WRITE (fileNum,208) kpts%nkpt,kptGamma
247 248 249
   ELSE
!            <kPointMesh nx="10" ny="10" nz="10" gamma="F"/>
      210 FORMAT('         <kPointMesh nx="',i0,'" ny="',i0,'" nz="',i0,'" gamma="',l1,'"/>')
250
      WRITE (fileNum,210) div(1),div(2),div(3),kptGamma
251
   END IF
252
   WRITE (fileNum,'(a)') '      </bzIntegration>'
253 254 255

!      <energyParameterLimits ellow="-2.00000" elup="2.00000"/>
   220 FORMAT('      <energyParameterLimits ellow="',f0.8,'" elup="',f0.8,'"/>')
256
   WRITE (fileNum,220) input%ellow,input%elup
257

258 259
   WRITE (fileNum,'(a)') '   </calculationSetup>'
   WRITE (fileNum,'(a)') '   <cell>'
260

261 262
   IF(l_explicit) THEN
      WRITE(fileNum,'(a)') '      <symmetryOperations>'
263
      DO i = 1, sym%nop
264
      WRITE(fileNum,'(a)') '         <symOp>'
265
      224 FORMAT('            <row-1>',i0,' ',i0,' ',i0,' ',f0.15,'</row-1>')
266
      WRITE(fileNum,224) sym%mrot(1,1,i), sym%mrot(1,2,i), sym%mrot(1,3,i), sym%tau(1,i)
267
      225 FORMAT('            <row-2>',i0,' ',i0,' ',i0,' ',f0.15,'</row-2>')
268
      WRITE(fileNum,225) sym%mrot(2,1,i), sym%mrot(2,2,i), sym%mrot(2,3,i), sym%tau(2,i)
269
      226 FORMAT('            <row-3>',i0,' ',i0,' ',i0,' ',f0.15,'</row-3>')
270 271
      WRITE(fileNum,226) sym%mrot(3,1,i), sym%mrot(3,2,i), sym%mrot(3,3,i), sym%tau(3,i)
      WRITE(fileNum,'(a)') '         </symOp>'
272
      END DO
273
      WRITE(fileNum,'(a)') '      </symmetryOperations>'
274 275
   ELSE IF(TRIM(ADJUSTL(sym%namgrp)).EQ.'any') THEN
      228 FORMAT('      <symmetryFile filename="',a,'"/>')
276
      WRITE(fileNum,228) TRIM(ADJUSTL(symFilename))
277 278 279
   ELSE
!      <symmetry spgrp="any" invs="T" zrfs="F"/>
      230 FORMAT('      <symmetry spgrp="',a,'" invs="',l1,'" zrfs="',l1,'"/>')
280
      WRITE (fileNum,230) TRIM(ADJUSTL(sym%namgrp)),sym%invs,sym%zrfs
281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302

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

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

   IF (input%film) THEN
!      <xsd:attribute name="dVac" type="xsd:double" use="required"/>
!      <xsd:attribute name="dTilda" type="xsd:double" use="required"/>
!      <filmLattice ...>
      241 FORMAT('      <filmLattice scale="',f0.8,'" latnam="',a,'" dVac="',f0.8,'" dTilda="',f0.8,'">')
303
      WRITE(fileNum,241) scale, TRIM(ADJUSTL(cell%latnam)), vacuum%dvac, dtild
304
      IF (cell%latnam.EQ.'any') THEN
305
         WRITE (fileNum,'(a)') '         <bravaisMatrix>'
306
         255 FORMAT('            <row-1>',f0.12,' ',f0.12,' ',f0.12,'</row-1>')
307
         WRITE (fileNum,255) a1Temp(1),a1Temp(2),a1Temp(3)
308
         265 FORMAT('            <row-2>',f0.12,' ',f0.12,' ',f0.12,'</row-2>')
309
         WRITE (fileNum,265) a2Temp(1),a2Temp(2),a2Temp(3)
310
         275 FORMAT('            <row-3>',f0.12,' ',f0.12,' ',f0.12,'</row-3>')
311 312
         WRITE (fileNum,275) a3Temp(1),a3Temp(2),a3Temp(3)
         WRITE (fileNum,'(a)') '         </bravaisMatrix>'
313 314 315 316 317
      ELSE
         IF ((cell%latnam.EQ.'squ').OR.(cell%latnam.EQ.'hex').OR.&
     &       (cell%latnam.EQ.'c-b').OR.(cell%latnam.EQ.'hx3').OR.&
     &       (cell%latnam.EQ.'c-r').OR.(cell%latnam.EQ.'p-r')) THEN
            256 FORMAT('         <a1>',f0.12,'</a1>')
318
            WRITE (fileNum,256) a1Temp(1)
319 320 321
         END IF
         IF ((cell%latnam.EQ.'c-r').OR.(cell%latnam.EQ.'p-r')) THEN
            266 FORMAT('         <a2>',f0.12,'</a2>')
322
            WRITE (fileNum,266) a2Temp(2)
323 324 325 326
         END IF

         IF (cell%latnam.EQ.'obl') THEN
            257 FORMAT('         <row-1>',f0.12,' ',f0.12,'</row-1>')
327
            WRITE (fileNum,257) a1Temp(1), a1Temp(2)
328
            267 FORMAT('         <row-2>',f0.12,' ',f0.12,'</row-2>')
329
            WRITE (fileNum,267) a2Temp(1), a2Temp(2)
330 331 332
         END IF
      END IF

333
      WRITE (fileNum,'(a)') '      </filmLattice>'
334 335 336
   ELSE

      242 FORMAT('      <bulkLattice scale="',f0.12,'" latnam="',a,'">')
337
      WRITE (fileNum,242) scale, TRIM(ADJUSTL(cell%latnam))
338 339 340 341

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

!         <bravaisMatrix scale="1.0000000">
342
         WRITE (fileNum,'(a)') '         <bravaisMatrix>'
343 344 345

!            <row-1>0.00000 5.13000 5.13000</row-1>
         250 FORMAT('            <row-1>',f0.12,' ',f0.12,' ',f0.12,'</row-1>')
346
         WRITE (fileNum,250) a1Temp(1),a1Temp(2),a1Temp(3)
347 348
!            <row-2>5.13000 0.00000 5.13000</row-2>
         260 FORMAT('            <row-2>',f0.12,' ',f0.12,' ',f0.12,'</row-2>')
349
         WRITE (fileNum,260) a2Temp(1),a2Temp(2),a2Temp(3)
350 351
!            <row-3>5.13000 5.13000 0.00000</row-3>
         270 FORMAT('            <row-3>',f0.12,' ',f0.12,' ',f0.12,'</row-3>')
352
         WRITE (fileNum,270) a3Temp(1),a3Temp(2),a3Temp(3)
353

354
         WRITE (fileNum,'(a)') '         </bravaisMatrix>'
355 356 357 358 359 360
      END IF

      IF ((cell%latnam.EQ.'squ').OR.(cell%latnam.EQ.'hex').OR.&
     &    (cell%latnam.EQ.'c-b').OR.(cell%latnam.EQ.'hx3').OR.&
     &    (cell%latnam.EQ.'c-r').OR.(cell%latnam.EQ.'p-r')) THEN
         252 FORMAT('         <a1>',f0.12,'</a1>')
361
         WRITE (fileNum,252) a1Temp(1)
362 363 364

         IF ((cell%latnam.EQ.'c-r').OR.(cell%latnam.EQ.'p-r')) THEN
            262 FORMAT('         <a2>',f0.12,'</a2>')
365
            WRITE (fileNum,262) a2Temp(2)
366 367 368
         END IF

         272 FORMAT('         <c>',f0.12,'</c>')
369
         WRITE (fileNum,272) dtild
370 371 372 373
      END IF

      IF (cell%latnam.EQ.'obl') THEN
         254 FORMAT('         <row-1>',f0.12,' ',f0.12,'</row-1>')
374
         WRITE (fileNum,254) a1Temp(1), a1Temp(2)
375 376

         264 FORMAT('         <row-2>',f0.12,' ',f0.12,'</row-2>')
377
         WRITE (fileNum,264) a2Temp(1), a2Temp(2)
378 379

         274 FORMAT('         <c>',f0.12,'</c>')
380
         WRITE (fileNum,274) dtild
381 382
      END IF

383
      WRITE (fileNum,'(a)') '      </bulkLattice>'
384
   END IF
385
   WRITE (fileNum,'(a)') '   </cell>'
386 387 388

!   <xcFunctional name="pbe" relativisticCorrections="F">
   280 FORMAT('   <xcFunctional name="',a,'" relativisticCorrections="',l1,'"/>')
389
   WRITE (fileNum,280) TRIM(namex), l_relcor
390 391 392 393

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

!   290 FORMAT('      <xcParams igrd="',i0,'" lwb="',l1,'" ndvgrd="',i0,'" idsprs="',i0,'" chng="',e,'"/>')
394 395
!   WRITE (fileNum,290) xcpot%igrd,obsolete%lwb,obsolete%ndvgrd,0,obsolete%chng
!   WRITE (fileNum,'(a)') '   </xcFunctional>'
396

397 398
   WRITE (fileNum,'(a)') '   <atomSpecies>'
   DO iSpecies=1, numSpecies
399 400 401 402 403 404 405
      iAtomType = speciesRepAtomType(iSpecies)
      IF(iAtomType.EQ.-1) THEN
         EXIT
      END IF
!      <species name="Si-1" element="Si" atomicNumber="14" coreStates="4" magMom="0.0" flipSpin="F">
      300 FORMAT('      <species name="',a,'" element="',a,'" atomicNumber="',i0,'" coreStates="',i0,'" magMom="',f0.8,'" flipSpin="',l1,'">')
      tempNumberString = ''
406
      WRITE(tempNumberString,'(i0)') iSpecies
407
      speciesName = TRIM(ADJUSTL(noel(iAtomType))) // '-' // TRIM(ADJUSTL(tempNumberString))
408
      WRITE (fileNum,300) TRIM(ADJUSTL(speciesName)),TRIM(ADJUSTL(noel(iAtomType))),atoms%nz(iAtomType),atoms%ncst(iAtomType),atoms%bmu(iAtomType),atoms%nflip(iAtomType)
409 410 411

!         <mtSphere radius="2.160000" gridPoints="521" logIncrement="0.022000"/>
      310 FORMAT('         <mtSphere radius="',f0.8,'" gridPoints="',i0,'" logIncrement="',f0.8,'"/>')
412
      WRITE (fileNum,310) atoms%rmt(iAtomType),atoms%jri(iAtomType),atoms%dx(iAtomType)
413 414 415

!         <atomicCutoffs lmax="8" lnonsphr="6"/>
      320 FORMAT('         <atomicCutoffs lmax="',i0,'" lnonsphr="',i0,'"/>')
416
      WRITE (fileNum,320) atoms%lmax(iAtomType),atoms%lnonsph(iAtomType)
417

418
      IF (ALL((enpara%el0(0:3,iAtomType,1)-INT(enpara%el0(0:3,iAtomType,1))).LE.0.00000001)) THEN
419
!         <energyParameters s="3" p="3" d="3" f="4"/>
420
         321 FORMAT('         <energyParameters s="',i0,'" p="',i0,'" d="',i0,'" f="',i0,'"/>')
421 422
         WRITE (fileNum,321) INT(enpara%el0(0,iAtomType,1)),INT(enpara%el0(1,iAtomType,1)),&
                             INT(enpara%el0(2,iAtomType,1)),INT(enpara%el0(3,iAtomType,1))
423 424
      END IF

425
      IF(ANY(xmlElectronStates(:,iAtomType).NE.noState_const)) THEN
426 427 428
         endCoreStates = 1
         startCoreStates = 1
         coreStatesString = ''
429
         valenceStatesString = ''
430
         DO i = 1, 29
431
            IF (xmlElectronStates(i,iAtomType).EQ.coreState_const) endCoreStates = i
432 433
         END DO
         IF ((endCoreStates.GE.24).AND.&
434
&            (ALL(xmlPrintCoreStates(1:24,iAtomType).EQV..FALSE.)).AND.&
435
&            (ALL(xmlElectronStates(1:24,iAtomType).EQ.coreState_const)) ) THEN
436 437 438
            coreStatesString = nobleGasConfigList(6)
            startCoreStates = 25
         ELSE IF ((endCoreStates.GE.17).AND.&
439
&                 (ALL(xmlPrintCoreStates(1:17,iAtomType).EQV..FALSE.)).AND.&
440
&                 (ALL(xmlElectronStates(1:17,iAtomType).EQ.coreState_const))) THEN
441 442 443
            coreStatesString = nobleGasConfigList(5)
            startCoreStates = 18
         ELSE IF ((endCoreStates.GE.12).AND.&
444
&                 (ALL(xmlPrintCoreStates(1:12,iAtomType).EQV..FALSE.)).AND.&
445
&                 (ALL(xmlElectronStates(1:12,iAtomType).EQ.coreState_const))) THEN
446 447 448
            coreStatesString = nobleGasConfigList(4)
            startCoreStates = 13
         ELSE IF ((endCoreStates.GE.7).AND.&
449
&                 (ALL(xmlPrintCoreStates(1:7,iAtomType).EQV..FALSE.)).AND.&
450
&                 (ALL(xmlElectronStates(1:7,iAtomType).EQ.coreState_const))) THEN
451 452 453
            coreStatesString = nobleGasConfigList(3)
            startCoreStates = 8
         ELSE IF ((endCoreStates.GE.4).AND.&
454
&                 (ALL(xmlPrintCoreStates(1:4,iAtomType).EQV..FALSE.)).AND.&
455
&                 (ALL(xmlElectronStates(1:4,iAtomType).EQ.coreState_const))) THEN
456 457 458
            coreStatesString = nobleGasConfigList(2)
            startCoreStates = 5
         ELSE IF ((endCoreStates.GE.1).AND.&
459
&                 (ALL(xmlPrintCoreStates(1:1,iAtomType).EQV..FALSE.)).AND.&
460 461
&                 (ALL(xmlElectronStates(1:1,iAtomType).EQ.coreState_const))) THEN
            coreStatesString = nobleGasConfigList(1)
462 463 464
            startCoreStates = 2
         END IF
         DO i = startCoreStates, endCoreStates
465
            IF(xmlElectronStates(i,iAtomType).EQ.coreState_const) THEN
466 467 468
               coreStatesString = TRIM(ADJUSTL(coreStatesString)) // ' ' // coreStateList(i)
            END IF
         END DO
469 470 471 472 473
         DO i = 1, 29
            IF(xmlElectronStates(i,iAtomType).EQ.valenceState_const) THEN
               valenceStatesString = TRIM(ADJUSTL(valenceStatesString)) // ' ' // coreStateList(i)
            END IF
         END DO
474
         WRITE (fileNum,'(a)') '         <electronConfig>'
475
!         <coreConfig>[He] (2s1/2) (2p1/2) (2p3/2)</coreConfig>
476
         322 FORMAT('            <coreConfig>',a,'</coreConfig>')
477
         WRITE(fileNum,322) TRIM(ADJUSTL(coreStatesString))
478
         323 FORMAT('            <valenceConfig>',a,'</valenceConfig>')
479
         WRITE(fileNum,323) TRIM(ADJUSTL(valenceStatesString))
480 481
         DO i = startCoreStates, 29
            IF ((xmlElectronStates(i,iAtomType).NE.noState_const).AND.(xmlPrintCoreStates(i,iAtomType))) THEN
482
!         <coreStateOccupation state="(2s1/2)" spinUp="1.0" spinDown="1.0"/>
483
               325 FORMAT('            <stateOccupation state="',a,'" spinUp="',f0.8,'" spinDown="',f0.8,'"/>')
484
               WRITE(fileNum,325) coreStateList(i), xmlCoreOccs(1,i,iAtomType), xmlCoreOccs(2,i,iAtomType)
485 486
            END IF
         END DO
487
         WRITE (fileNum,'(a)') '         </electronConfig>'
488 489 490 491 492
      END IF

      DO ilo = 1, atoms%nlo(iAtomType)
!         <lo type="HELO" l="0" n="4"/>
         l = atoms%llo(ilo,iAtomType)
493 494 495 496
         n = INT(enpara%ello0(ilo,iAtomType,1))
         loType = 'SCLO'
         IF(n.LT.0) THEN
            loType = 'HELO'
497
         END IF
498 499 500
         n = ABS(n)
         324 FORMAT('         <lo type="',a,'" l="',i0,'" n="',i0,'" eDeriv="',i0,'"/>')
         WRITE (fileNum,324) TRIM(ADJUSTL(loType)), l, n, atoms%ulo_der(ilo,iAtomType)
501 502
      END DO

503
      WRITE (fileNum,'(a)') '      </species>'
504
   END DO
505 506
   WRITE (fileNum,'(a)') '   </atomSpecies>'
   WRITE (fileNum,'(a)') '   <atomGroups>'
507 508 509 510 511 512
   na = 0
   DO iAtomType=1, atoms%ntype
      iSpecies = atomTypeSpecies(iAtomType)
!      <atomGroup species="Si-1">
      330 FORMAT('      <atomGroup species="',a,'">')
      tempNumberString = ''
513
      WRITE(tempNumberString,'(i0)') iSpecies
514
      speciesName = TRIM(ADJUSTL(noel(iAtomType))) // '-' // TRIM(ADJUSTL(tempNumberString))
515
      WRITE (fileNum,330) TRIM(ADJUSTL(speciesName))
516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535

      DO ieq=1,atoms%neq(iAtomType)
         na = na + 1
         tempTaual(1,na) = atoms%taual(1,na)
         tempTaual(2,na) = atoms%taual(2,na)
         tempTaual(3,na) = atoms%taual(3,na)
         DO i = 2,9
            rest = ABS(i*tempTaual(1,na) - NINT(i*tempTaual(1,na)) ) + ABS(i*tempTaual(2,na) - NINT(i*tempTaual(2,na)))
            IF (.not.input%film) THEN
               rest = rest + ABS(i*tempTaual(3,na) - NINT(i*tempTaual(3,na)) )
            END IF
            IF (rest.LT.(i*0.000001)) EXIT
         END DO
         scpos = 1.0
         IF (i.LT.10) scpos = real(i)  ! common factor found (x,y)
         DO i = 1,2
            tempTaual(i,na) = tempTaual(i,na)*scpos
         ENDDO
         IF (.not.input%film) tempTaual(3,na) = tempTaual(3,na)*scpos
         IF (input%film) THEN
536
            tempTaual(3,na) = dtild*tempTaual(3,na)/scale
537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559
         END IF
!+odim in 1D case all the coordinates are given in cartesian YM
         IF (oneD%odd%d1) THEN
            tempTaual(1,na) = tempTaual(1,na)*a1(1)
            tempTaual(2,na) = tempTaual(2,na)*a2(2)
         END IF
!-odim
         IF (oneD%odd%d1) THEN
            STOP '1D position output not implemented!'
         ELSE IF (input%film) THEN
!         <filmPos> x/myConstant  y/myConstant  1/myConstant</filmPos>
            340 FORMAT('         <filmPos>',a,' ',a,' ',a,'</filmPos>')
            xPosString = ''
            yPosString = ''
            zPosString = ''
            IF((scpos.NE.1.0).AND.((tempTaual(1,na).NE.0.0).OR.(tempTaual(2,na).NE.0.0).OR.(tempTaual(3,na).NE.0.0))) THEN
               WRITE(xPosString,'(f0.12,a1,f0.12)') tempTaual(1,na), '/', scpos
               WRITE(yPosString,'(f0.12,a1,f0.12)') tempTaual(2,na), '/', scpos
            ELSE
               WRITE(xPosString,'(f0.12)') tempTaual(1,na)
               WRITE(yPosString,'(f0.12)') tempTaual(2,na)
            END IF
            WRITE(zPosString,'(f0.12)') tempTaual(3,na)
560
            WRITE (fileNum,340) TRIM(ADJUSTL(xPosString)),TRIM(ADJUSTL(yPosString)),TRIM(ADJUSTL(zPosString))
561 562 563 564 565 566 567 568 569 570 571 572 573 574 575
         ELSE
!         <relPos> x/myConstant  y/myConstant  z/myConstant</relPos>
            350 FORMAT('         <relPos>',a,' ',a,' ',a,'</relPos>')
            xPosString = ''
            yPosString = ''
            zPosString = ''
            IF((scpos.NE.1.0).AND.((tempTaual(1,na).NE.0.0).OR.(tempTaual(2,na).NE.0.0).OR.(tempTaual(3,na).NE.0.0))) THEN
               WRITE(xPosString,'(f0.12,a1,f0.12)') tempTaual(1,na), '/', scpos
               WRITE(yPosString,'(f0.12,a1,f0.12)') tempTaual(2,na), '/', scpos
               WRITE(zPosString,'(f0.12,a1,f0.12)') tempTaual(3,na), '/', scpos
            ELSE
               WRITE(xPosString,'(f0.12)') tempTaual(1,na)
               WRITE(yPosString,'(f0.12)') tempTaual(2,na)
               WRITE(zPosString,'(f0.12)') tempTaual(3,na)
            END IF
576
            WRITE (fileNum,350) TRIM(ADJUSTL(xPosString)),TRIM(ADJUSTL(yPosString)),TRIM(ADJUSTL(zPosString))
577 578 579 580
         END IF
      END DO
!         <force calculate="F" relaxX="T" relaxY="T" relaxZ="T"/>
      360 FORMAT('         <force calculate="',l1,'" relaxXYZ="',3l1,'"/>')
581
      WRITE (fileNum,360) atoms%l_geo(iAtomType),atoms%relax(1,iAtomType),atoms%relax(2,iAtomType),atoms%relax(3,iAtomType)
582

583
      WRITE (fileNum,'(a)') '      </atomGroup>'
584
   END DO
585
   WRITE (fileNum,'(a)') '   </atomGroups>'
586 587

   368 FORMAT('   <output dos="',l1,'" band="',l1,'" vacdos="',l1,'" slice="',l1,'">')
588
   WRITE (fileNum,368) banddos%dos,band,banddos%vacdos,sliceplot%slice
589 590 591

!      <checks vchk="F" cdinf="F" disp="F"/>
   370 FORMAT('      <checks vchk="',l1,'" cdinf="',l1,'" disp="',l1,'"/>')
592
   WRITE (fileNum,370) input%vchk,input%cdinf,obsolete%disp
593 594 595

!      <densityOfStates ndir="0" minEnergy="-0.50000" maxEnergy="0.50000" sigma="0.01500"/>  
   380 FORMAT('      <densityOfStates ndir="',i0,'" minEnergy="',f0.8,'" maxEnergy="',f0.8,'" sigma="',f0.8,'"/>')
596
   WRITE (fileNum,380) banddos%ndir,banddos%e2_dos,banddos%e1_dos,banddos%sig_dos
597 598 599

!      <vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1="0.00" locy1="0.00" locx2="0.00" locy2="0.00" nstm="0" tworkf="0.000000"/>
   390 FORMAT('      <vacuumDOS layers="',i0,'" integ="',l1,'" star="',l1,'" nstars="',i0,'" locx1="',f0.8,'" locy1="',f0.8,'" locx2="',f0.8,'" locy2="',f0.8,'" nstm="',i0,'" tworkf="',f0.8,'"/>')
600
   WRITE (fileNum,390) vacuum%layers,input%integ,vacuum%starcoeff,vacuum%nstars,vacuum%locx(1),vacuum%locy(1),vacuum%locx(2),vacuum%locy(2),vacuum%nstm,vacuum%tworkf
601 602 603

!      <plotting iplot="F" score="F" plplot="F"/>
   400 FORMAT('      <plotting iplot="',l1,'" score="',l1,'" plplot="',l1,'"/>')
604
   WRITE (fileNum,400) sliceplot%iplot,input%score,sliceplot%plpot
605 606 607

!      <chargeDensitySlicing numkpt="0" minEigenval="0.000000" maxEigenval="0.000000" nnne="0" pallst="F"/>
   410 FORMAT('      <chargeDensitySlicing numkpt="',i0,'" minEigenval="',f0.8,'" maxEigenval="',f0.8,'" nnne="',i0,'" pallst="',l1,'"/>')
608
   WRITE (fileNum,410) sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst
609 610 611

!      <specialOutput form66="F" eonly="F" bmt="F"/>
   420 FORMAT('      <specialOutput form66="',l1,'" eonly="',l1,'" bmt="',l1,'"/>')
612
   WRITE (fileNum,420) obsolete%form66,input%eonly,input%l_bmt
613

614 615 616 617 618
   WRITE (fileNum,'(a)') '   </output>'
   IF(.NOT.l_outFile) THEN
      WRITE (fileNum,'(a)') '</fleurInput>'
      CLOSE (fileNum)
   END IF
619 620 621

END SUBROUTINE w_inpXML
END MODULE m_winpXML