Line data Source code
1 : !--------------------------------------------------------------------------------
2 : ! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
3 : ! This file is part of FLEUR and available as free software under the conditions
4 : ! of the MIT license as expressed in the LICENSE file in more detail.
5 : !--------------------------------------------------------------------------------
6 :
7 : MODULE m_winpXML
8 :
9 : !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
10 : !!!
11 : !!! XML input file generator
12 : !!!
13 : !!! This subroutine is supposed to write out a file inp.xml
14 : !!! containing all required input data.
15 : !!! GM'16
16 : !!!
17 : !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
18 : CONTAINS
19 0 : SUBROUTINE w_inpXML( &
20 : atoms, vacuum, input, stars, sliceplot, forcetheo, banddos, juPhon, &
21 0 : cell, sym, xcpot, noco, mpinp, hybinp, kptsArray, kptsSelection, enpara, &
22 : gfinp, hub1inp, l_explicitIn, l_includeIn, filename, add_filename)
23 :
24 : use m_types_input
25 : use m_types_sym
26 : use m_types_stars
27 : use m_types_atoms
28 : use m_types_vacuum
29 : use m_types_kpts
30 :
31 : use m_types_mpinp
32 : use m_types_hybinp
33 : use m_types_gfinp
34 : use m_types_hub1inp
35 : use m_types_cell
36 : use m_types_banddos
37 : use m_types_sliceplot
38 : USE m_types_xcpot
39 : USE m_types_xcpot_inbuild_nofunction
40 : USE m_types_noco
41 : use m_types_enparaxml
42 : USE m_types_forcetheo
43 : USE m_types_juPhon
44 :
45 : USE m_juDFT
46 : USE m_constants
47 : USE m_xmlOutput
48 :
49 : IMPLICIT NONE
50 :
51 : ! arguments
52 :
53 : TYPE(t_input), INTENT(IN) :: input
54 : TYPE(t_sym), INTENT(IN) :: sym
55 : TYPE(t_stars), INTENT(IN) :: stars
56 : TYPE(t_atoms), INTENT(IN) :: atoms
57 : TYPE(t_vacuum), INTENT(IN) :: vacuum
58 : TYPE(t_kpts), INTENT(IN) :: kptsArray(:)
59 :
60 :
61 : TYPE(t_mpinp), INTENT(IN) :: mpinp
62 : TYPE(t_hybinp), INTENT(IN) :: hybinp
63 : TYPE(t_cell), INTENT(IN) :: cell
64 : TYPE(t_banddos), INTENT(IN) :: banddos
65 : TYPE(t_juPhon), INTENT(IN) :: juPhon
66 : TYPE(t_sliceplot), INTENT(IN):: sliceplot
67 : CLASS(t_xcpot), INTENT(IN) :: xcpot
68 : TYPE(t_noco), INTENT(IN) :: noco
69 : TYPE(t_gfinp), INTENT(IN) :: gfinp
70 : TYPE(t_hub1inp), INTENT(IN) :: hub1inp
71 : CLASS(t_enparaxml), INTENT(IN) :: enpara
72 : CLASS(t_forcetheo), INTENT(IN):: forcetheo !nothing is done here so far....
73 : CHARACTER(LEN=40) :: kptsSelection(3) ! 1: default selection, 2: alternative for band structures, alternative for GW
74 : LOGICAL, INTENT(IN) :: l_explicitIn, l_includeIn(4)
75 : CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: filename
76 : CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: add_filename
77 :
78 : INTEGER :: iSpecies, fileNum
79 : CHARACTER(len=8) :: name(10)
80 : INTEGER :: numSpecies
81 0 : INTEGER :: speciesRepAtomType(atoms%ntype)
82 0 : CHARACTER(len=20):: speciesNames(atoms%ntype)
83 : CHARACTER(LEN=50):: tempStringA, tempStringB
84 : LOGICAL :: known_species
85 :
86 : !+lda+u
87 : REAL u, j
88 : INTEGER l, i_u
89 0 : INTEGER uIndices(2, atoms%ntype)
90 : LOGICAL l_amf
91 : CHARACTER(len=3) ch_test
92 : NAMELIST /ldaU/ l, u, j, l_amf
93 : !-lda+u
94 : !+odim
95 : INTEGER MM, vM, m_cyl
96 : LOGICAL invs1, zrfs1
97 : INTEGER chi, rot
98 : LOGICAL d1, band
99 : NAMELIST /odim/ d1, MM, vM, m_cyl, chi, rot, invs1, zrfs1
100 : !-odim
101 : ! ..
102 : ! .. Local Variables
103 : REAL :: zc, sumWeight, occ(2)
104 : INTEGER ::nw, idsprs, n1, n2
105 : INTEGER ieq, i, k, na, n, ilo,iContour, iKpts
106 : REAL s3, ah, a, hs2, rest
107 : LOGICAL l_hyb, ldum
108 : INTEGER :: ierr
109 : ! ..
110 : !... Local Arrays
111 : CHARACTER :: helpchar(atoms%ntype)
112 : CHARACTER(len=4) :: chntype
113 : CHARACTER(len=41) :: chform
114 : CHARACTER(len=100) :: line
115 :
116 : ! added for HF and hybinp functionals
117 : REAL :: aMix, omega
118 : INTEGER :: idum
119 : CHARACTER(len=1) :: check
120 :
121 : CHARACTER(len=20) :: speciesName
122 : CHARACTER(len=150) :: format
123 : CHARACTER(len=20) :: mixingScheme
124 : CHARACTER(len=10) :: loType
125 : CHARACTER(len=10) :: bzIntMode
126 : LOGICAL :: l_explicit, l_nocoOpt, l_gfOpt, l_include(4)
127 : INTEGER :: iAtomType, startCoreStates, endCoreStates
128 : CHARACTER(len=100) :: posString(3)
129 : CHARACTER(len=7) :: str
130 0 : REAL :: tempTaual(3, atoms%nat), scpos(3)
131 : REAL :: amatTemp(3, 3), bmatTemp(3, 3)
132 :
133 0 : l_include = l_includeIn .or. .not. present(filename)
134 0 : l_explicit = l_explicitIn .OR. .not. present(filename)
135 0 : l_nocoOpt = noco%l_noco .OR. juDFT_was_argument("-noco")
136 0 : l_gfOpt = gfinp%n>0 .OR. juDFT_was_argument("-greensf")
137 :
138 0 : band = .false.
139 0 : nw = 1
140 :
141 0 : IF (PRESENT(filename)) THEN
142 0 : filenum = 98
143 0 : OPEN (fileNum, file=TRIM(ADJUSTL(filename)), form='formatted', status='replace')
144 0 : WRITE (fileNum, '(a)') '<?xml version="1.0" encoding="UTF-8" standalone="no"?>'
145 0 : WRITE (fileNum, '(a)') '<fleurInput fleurInputVersion="'//TRIM(ADJUSTL(inputFileVersion_const))//'">'
146 : ELSE
147 0 : fileNum = getXMLOutputUnitNumber()
148 0 : CALL openXMLElementNoAttributes('inputData')
149 : END IF
150 :
151 0 : WRITE (fileNum, '(a)') ' <comment>'
152 0 : WRITE (fileNum, '(a6,10a)') ' ', input%comment
153 0 : WRITE (fileNum, '(a)') ' </comment>'
154 :
155 0 : WRITE (fileNum, '(a)') ' <calculationSetup>'
156 :
157 : ! <cutoffs Kmax="3.60000" Gmax="11.000000" GmaxXC="9.200000" numbands="0"/>
158 : 110 FORMAT(' <cutoffs Kmax="', f0.8, '" Gmax="', f0.8, '" GmaxXC="', f0.8, '" numbands="', i0, '"/>')
159 0 : WRITE (fileNum, 110) input%rkmax, input%gmax, xcpot%gmaxxc, input%gw_neigd
160 :
161 : ! <scfLoop itmax="9" maxIterBroyd="99" imix="Anderson" alpha="0.05" precondParam="0.0" spinf="2.00"/>
162 : 120 FORMAT(' <scfLoop itmax="', i0, '" minDistance="', f0.8, '" maxIterBroyd="', i0, '" imix="', a, '" alpha="', f0.8, '" precondParam="', f3.1, '" spinf="', f0.8, '"/>')
163 0 : SELECT CASE (input%imix)
164 : CASE (1)
165 0 : mixingScheme = 'straight'
166 : CASE (3)
167 0 : mixingScheme = 'Broyden1'
168 : CASE (5)
169 0 : mixingScheme = 'Broyden2'
170 : CASE (7)
171 0 : mixingScheme = 'Anderson'
172 : CASE DEFAULT
173 0 : mixingScheme = 'errorUnknownMixing'
174 : END SELECT
175 0 : WRITE (fileNum, 120) input%itmax, input%minDistance, input%maxiter, TRIM(mixingScheme), input%alpha, input%preconditioning_param, input%spinf
176 :
177 : ! <coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="0" l_core_confpot="T"/>
178 : 130 FORMAT(' <coreElectrons ctail="', l1, '" frcor="', l1, '" kcrel="', i0, '" coretail_lmax="', i0, '"/>')
179 0 : WRITE (fileNum, 130) input%ctail, input%frcor, input%kcrel, input%coretail_lmax
180 :
181 : SELECT TYPE (xcpot)
182 : CLASS IS (t_xcpot_inbuild_nf)
183 : ! <xcFunctional name="pbe" relativisticCorrections="F">
184 : 135 FORMAT(' <xcFunctional name="', a, '" relativisticCorrections="', l1, '"/>')
185 0 : WRITE (fileNum, 135) trim(xcpot%get_name()), xcpot%relativistic_correction()
186 : END SELECT
187 :
188 : ! <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
189 : 140 FORMAT(' <magnetism jspins="', i0, '" l_noco="', l1, '" l_ss="', l1, '">')
190 : 141 FORMAT(' <magnetism jspins="', i0, '"/>')
191 0 : IF(l_explicit.OR.l_nocoOpt) THEN
192 0 : WRITE (fileNum, 140) input%jspins, noco%l_noco, noco%l_ss
193 : 162 FORMAT(' <qss>', f0.10, ' ', f0.10, ' ', f0.10, '</qss>')
194 0 : WRITE (fileNum, 162) noco%qss_inp
195 : 164 FORMAT(' <mtNocoParams l_mperp="', l1, '" l_mtNocoPot="', l1,'" l_relaxSQA="', l1,'" mag_mixing_scheme="', i1, '" mix_RelaxWeightOffD="',f0.8,'" l_constrained="', l1,'" mix_constr="', f0.8,'"/>')
196 0 : WRITE (fileNum, 164) noco%l_mperp,any(noco%l_unrestrictMT), any(noco%l_alignMT), noco%mag_mixing_scheme, minval(noco%mix_RelaxWeightOffD), any(noco%l_constrained), noco%mix_b
197 : 166 FORMAT(' <sourceFreeMag l_sourceFree="', l1, '" l_scaleMag="', l1, '" mag_scale="', f0.8,'"/>')
198 0 : WRITE (fileNum, 166) noco%l_sourceFree, noco%l_scaleMag, noco%mag_scale
199 0 : WRITE (fileNum, '(a)') ' </magnetism>'
200 : ELSE
201 0 : WRITE (fileNum, 141) input%jspins
202 : END IF
203 :
204 : ! <soc theta="0.00000" phi="0.00000" l_soc="F" spav="F" off="F" soc66="F"/>
205 : 150 FORMAT(' <soc l_soc="', l1, '" theta="', f0.8, '" phi="', f0.8, '" spav="', l1, '"/>')
206 0 : WRITE (fileNum, 150) noco%l_soc, noco%theta_inp, noco%phi_inp, noco%l_spav
207 :
208 0 : IF (l_explicit .OR. hybinp%l_hybrid) THEN
209 : 155 FORMAT(' <prodBasis gcutm="', f0.8, '" tolerance="', f0.8, '" ewaldlambda="', i0, '" lexp="', i0, '" bands="', i0, '" fftcut="', f0.8, '"/>')
210 0 : WRITE (fileNum, 155) mpinp%g_cutoff, mpinp%linear_dep_tol, hybinp%ewaldlambda, hybinp%lexp, hybinp%bands1, hybinp%fftcut
211 : END IF
212 :
213 :
214 : ! <expertModes spex="0" eig66="F" lpr="0" secvar="F" />
215 : 180 FORMAT(' <expertModes spex="', i0, '" secvar="', l1, '"/>')
216 0 : WRITE (fileNum, 180) input%gw, input%secvar
217 :
218 : ! <geometryOptimization l_f="F" xa="2.00000" thetad="330.00000" epsdisp="0.00001" epsforce="0.00001"/>
219 : 190 FORMAT(' <geometryOptimization l_f="', l1, '" forcealpha="', f0.8, '" forcemix="', a, '" epsdisp="', f0.8, '" epsforce="', f0.8, '"/>')
220 0 : SELECT CASE (input%forcemix)
221 : CASE (0)
222 0 : mixingScheme = 'Straight'
223 : CASE (1)
224 0 : mixingScheme = 'CG'
225 : CASE (2)
226 0 : mixingScheme = 'BFGS'
227 : CASE DEFAULT
228 0 : mixingScheme = 'errorUnknownMixing'
229 : END SELECT
230 0 : WRITE (fileNum, 190) input%l_f, input%forcealpha, TRIM(mixingScheme), input%epsdisp, input%epsforce
231 :
232 0 : SELECT CASE (input%bz_integration)
233 : CASE (BZINT_METHOD_HIST)
234 0 : bzIntMode = 'hist'
235 : CASE (BZINT_METHOD_GAUSS)
236 0 : bzIntMode = 'gauss'
237 : CASE (BZINT_METHOD_TRIA)
238 0 : bzIntMode = 'tria'
239 : CASE (BZINT_METHOD_TETRA)
240 0 : bzIntMode = 'tetra'
241 : CASE DEFAULT
242 0 : CALL judft_error("Invalid brillouin zone integration mode",calledby="w_inpXML")
243 : END SELECT
244 :
245 : ! <ldaU l_linMix="F" mixParam="0.05" spinf="1.0" />
246 : 195 FORMAT(' <ldaU l_linMix="', l1, '" mixParam="', f0.6, '" spinf="', f0.6, '"/>')
247 0 : WRITE (fileNum, 195) input%ldauLinMix, input%ldauMixParam, input%ldauSpinf
248 :
249 0 : IF(atoms%n_hia>0 .OR. l_explicit) THEN
250 : 196 FORMAT(' <ldaHIA itmaxHubbard1="', i0, '" minoccDistance="', f0.6, '" minmatDistance="', f0.6, '" beta="', f0.1, '" dftspinpol="', l1, '"/>')
251 0 : WRITE (fileNum, 196) hub1inp%itmax, hub1inp%minoccDistance, hub1inp%minmatDistance, hub1inp%beta, hub1inp%l_dftspinpol
252 : ENDIF
253 :
254 0 : IF(l_gfOpt) THEN
255 : 205 FORMAT(' <greensFunction l_mperp="', l1,'">')
256 0 : WRITE(fileNum, 205) gfinp%l_mperp
257 : 206 FORMAT(' <realAxis ne="', i0, '" ellow="', f0.8, '" elup="', f0.8, '"/>')
258 0 : WRITE(fileNum, 206) gfinp%ne, gfinp%ellow, gfinp%elup
259 0 : IF(gfinp%numberContours>0) THEN
260 0 : DO iContour = 1, gfinp%numberContours
261 0 : SELECT CASE(gfinp%contour(iContour)%shape)
262 : CASE(CONTOUR_RECTANGLE_CONST)
263 : 207 FORMAT(' <contourRectangle n1="', i0, '" n2="', i0, '" n3="', i0, '" nmatsub="', i0,&
264 : '" sigma="', f0.8, '" eb="', f0.8, '" label="', a,'"/>')
265 0 : WRITE(fileNum, 207) gfinp%contour(iContour)%n1, gfinp%contour(iContour)%n2, gfinp%contour(iContour)%n3,&
266 0 : gfinp%contour(iContour)%nmatsub, gfinp%contour(iContour)%sigma, gfinp%contour(iContour)%eb,&
267 0 : gfinp%contour(iContour)%label
268 : CASE(CONTOUR_SEMICIRCLE_CONST)
269 : 208 FORMAT(' <contourSemicircle n="', i0, '" eb="', f0.8, '" et="', f0.8, '" alpha="', f0.8, '" label="', a,'"/>')
270 0 : WRITE(fileNum, 208) gfinp%contour(iContour)%ncirc, gfinp%contour(iContour)%eb, gfinp%contour(iContour)%et,&
271 0 : gfinp%contour(iContour)%alpha,gfinp%contour(iContour)%label
272 : CASE(CONTOUR_DOS_CONST)
273 : 209 FORMAT(' <contourDOS n="', i0, '" sigma="', f0.8, '" eb="', f0.8, '" et="', f0.8, &
274 : '" analytical_cont="', l1, '" l_fermi="', l1, '" label="', a,'"/>')
275 0 : WRITE(fileNum, 209) gfinp%contour(iContour)%nDOS, gfinp%contour(iContour)%sigmaDOS, gfinp%contour(iContour)%eb,&
276 0 : gfinp%contour(iContour)%et, gfinp%contour(iContour)%l_anacont, gfinp%contour(iContour)%l_dosfermi,&
277 0 : gfinp%contour(iContour)%label
278 : CASE DEFAULT
279 0 : CALL judft_error("Unknown green's function contour mode", calledby="w_inpXML")
280 : END SELECT
281 : ENDDO
282 : ELSE
283 : !Write out a default contour (Semicircle)
284 0 : WRITE(fileNum, 208) 128, -1.0, 0.0,1.0,"default"
285 : ENDIF
286 0 : WRITE(fileNum, '(a)') ' </greensFunction>'
287 : ENDIF
288 :
289 : !
290 :
291 0 : WRITE (fileNum, '(a)') ' </calculationSetup>'
292 0 : WRITE (fileNum, '(a)') ' <cell>'
293 :
294 : ! <bzIntegration valenceElectrons="8.00000" mode="hist" fermiSmearingEnergy="0.00100">
295 : 200 FORMAT(' <bzIntegration valenceElectrons="', f0.8, '" mode="', a, '" fermiSmearingEnergy="', f0.8, '">')
296 0 : WRITE (fileNum, 200) input%zelec, TRIM(ADJUSTL(bzIntMode)), input%tkb
297 :
298 : 210 FORMAT(' <kPointListSelection listName="', a, '"/>')
299 0 : WRITE (filenum, 210) TRIM(ADJUSTL(kptsSelection(1)))
300 :
301 : !211 FORMAT(' <altKPointList listName="', a, '" purpose="', a, '"/>')
302 : ! IF(kptsSelection(2).NE.'') THEN
303 : ! WRITE (filenum, 211) TRIM(ADJUSTL(kptsSelection(2))), 'bands'
304 : ! END IF
305 : ! IF(kptsSelection(3).NE.'') THEN
306 : ! WRITE (filenum, 211) TRIM(ADJUSTL(kptsSelection(3))), 'GW'
307 : ! END IF
308 :
309 0 : if (l_include(1)) THEN
310 0 : WRITE (fileNum, '(a)') " <kPointLists>"
311 0 : DO iKpts = 1, SIZE(kptsArray)
312 0 : CALL kptsArray(iKpts)%print_XML(fileNum)
313 : END DO
314 0 : WRITE (fileNum, '(a)') " </kPointLists>"
315 : else
316 0 : WRITE (fileNum, '(a)') ' <!-- k-points included here -->'
317 0 : WRITE (fileNum, '(a)') ' <xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="'//TRIM(add_filename)//'kpts.xml"> </xi:include>'
318 : end if
319 0 : WRITE (fileNum, '(a)') ' </bzIntegration>'
320 :
321 : !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
322 : !!! Note: Different options for the cell definition!
323 : !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
324 0 : if (l_include(2)) THEN
325 0 : call sym%print_xml(fileNum)
326 : else
327 0 : WRITE (fileNum, '(a)') ' <!-- symmetry operations included here -->'
328 0 : WRITE (fileNum, '(a)') ' <xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="'//TRIM(add_filename)//'sym.xml"> </xi:include>'
329 : end if
330 0 : IF (input%film) THEN
331 : ! <xsd:attribute name="dVac" type="xsd:double" use="required"/>
332 : ! <xsd:attribute name="dTilda" type="xsd:double" use="required"/>
333 : ! <filmLattice ...>
334 : 241 FORMAT(' <filmLattice scale="', f0.8, '" dVac="', f0.8, '" dTilda="', f0.8, '">')
335 0 : WRITE (fileNum, 241) 1.0, vacuum%dvac, cell%amat(3, 3)
336 : ! <bravaisMatrixFilm>
337 0 : WRITE (fileNum, '(a)') ' <bravaisMatrixFilm>'
338 : ! <row-1>0.00000 5.13000 </row-1>
339 : 251 FORMAT(' <row-1>', f22.16, ' ', f22.16, '</row-1>')
340 0 : WRITE (fileNum, 251) cell%amat(:2, 1)
341 : ! <row-2>5.13000 0.00000 5.13000</row-2>
342 : 252 FORMAT(' <row-2>', f22.16, ' ', f22.16, '</row-2>')
343 0 : WRITE (fileNum, 252) cell%amat(:2, 2)
344 0 : WRITE (fileNum, '(a)') ' </bravaisMatrixFilm>'
345 : ELSE
346 : 242 FORMAT(' <bulkLattice scale="', f0.10, '">')
347 0 : WRITE (fileNum, 242) 1.0
348 : ! <bravaisMatrix>
349 0 : WRITE (fileNum, '(a)') ' <bravaisMatrix>'
350 : ! <row-1>0.00000 5.13000 5.13000</row-1>
351 : 250 FORMAT(' <row-1>', f22.16, ' ', f22.16, ' ', f22.16, '</row-1>')
352 0 : WRITE (fileNum, 250) cell%amat(:, 1)
353 : ! <row-2>5.13000 0.00000 5.13000</row-2>
354 : 260 FORMAT(' <row-2>', f22.16, ' ', f22.16, ' ', f22.16, '</row-2>')
355 0 : WRITE (fileNum, 260) cell%amat(:, 2)
356 : ! <row-3>5.13000 5.13000 0.00000</row-3>
357 : 270 FORMAT(' <row-3>', f22.16, ' ', f22.16, ' ', f22.16, '</row-3>')
358 0 : WRITE (fileNum, 270) cell%amat(:, 3)
359 0 : WRITE (fileNum, '(a)') ' </bravaisMatrix>'
360 : ENDIF
361 :
362 0 : IF (input%film) THEN
363 : 268 FORMAT(' <vacuumEnergyParameters vacuum="', i0, '" spinUp="', f0.8, '" spinDown="', f0.8, '"/>')
364 0 : DO i = 1, vacuum%nvac
365 0 : WRITE (fileNum, 268) i, enpara%evac0(i, 1), enpara%evac0(i, input%jspins)
366 : END DO
367 :
368 0 : WRITE (fileNum, '(a)') ' </filmLattice>'
369 : ELSE
370 0 : WRITE (fileNum, '(a)') ' </bulkLattice>'
371 : END IF
372 0 : WRITE (fileNum, '(a)') ' </cell>'
373 :
374 0 : uIndices = -1
375 0 : DO i_u = 1, atoms%n_u
376 0 : IF (uIndices(1, atoms%lda_u(i_u)%atomType) .EQ. -1) uIndices(1, atoms%lda_u(i_u)%atomType) = i_u
377 0 : uIndices(2, atoms%lda_u(i_u)%atomType) = i_u
378 : END DO
379 :
380 : !Build list of species
381 0 : speciesNames = ''
382 0 : numSpecies = 0
383 0 : DO n = 1, atoms%ntype
384 0 : known_species = ANY(trim(atoms%speciesname(n)) == speciesNames(:numSpecies))
385 0 : if (.not. known_species) THEN
386 0 : numSpecies = numSpecies + 1
387 0 : speciesNames(numSpecies) = trim(atoms%speciesname(n))
388 0 : speciesRepAtomType(numSpecies) = n
389 : end if
390 : enddo
391 :
392 0 : if (.not. l_include(3)) then
393 0 : open (99, file=TRIM(add_filename)//'species.xml')
394 0 : WRITE (fileNum, '(a)') ' <!-- species included here -->'
395 0 : WRITE (fileNum, '(a)') ' <xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="'//TRIM(add_filename)//'species.xml"> </xi:include>'
396 0 : fileNum = 99
397 : endif
398 :
399 0 : WRITE (fileNum, '(a)') ' <atomSpecies>'
400 0 : DO iSpecies = 1, numSpecies
401 0 : iAtomType = speciesRepAtomType(iSpecies)
402 0 : IF (iAtomType .EQ. -1) THEN
403 : EXIT
404 : END IF
405 : ! <species name="Si-1" element="Si" atomicNumber="14" coreStates="4" magMom="0.0" flipSpin="F">
406 : 300 FORMAT(' <species name="', a, '" element="', a, '" atomicNumber="', i0, '">')
407 0 : speciesName = TRIM(ADJUSTL(speciesNames(iSpecies)))
408 0 : WRITE (fileNum, 300) TRIM(ADJUSTL(speciesName)), TRIM(ADJUSTL(namat_const(atoms%nz(iAtomType)))), atoms%nz(iAtomType)
409 :
410 : ! <mtSphere radius="2.160000" gridPoints="521" logIncrement="0.022000"/>
411 : 310 FORMAT(' <mtSphere radius="', f0.8, '" gridPoints="', i0, '" logIncrement="', f0.8, '"/>')
412 0 : WRITE (fileNum, 310) atoms%rmt(iAtomType), atoms%jri(iAtomType), atoms%dx(iAtomType)
413 :
414 : ! <atomicCutoffs lmax="8" lnonsphr="6"/>
415 : 320 FORMAT(' <atomicCutoffs lmax="', i0, '" lnonsphr="', i0, '"/>')
416 0 : WRITE (fileNum, 320) atoms%lmax(iAtomType), atoms%lnonsph(iAtomType)
417 :
418 0 : WRITE (fileNum, '(a)') ' <electronConfig flipSpins="F">'
419 : ! <coreConfig>[He] (2s1/2) (2p1/2) (2p3/2)</coreConfig>
420 : 322 FORMAT(' <coreConfig>', a, '</coreConfig>')
421 0 : WRITE (fileNum, 322) TRIM(ADJUSTL(atoms%econf(iAtomType)%coreconfig))
422 : 323 FORMAT(' <valenceConfig>', a, '</valenceConfig>')
423 0 : IF (len_TRIM(atoms%econf(iAtomType)%valenceconfig) > 1) THEN
424 0 : WRITE (fileNum, 323) TRIM(ADJUSTL(atoms%econf(iAtomType)%valenceconfig))
425 : END IF
426 0 : DO i = 1, MERGE(atoms%econf(iAtomType)%num_states, atoms%econf(iAtomType)%num_core_states, (len_TRIM(atoms%econf(iAtomType)%valenceconfig) > 1))
427 0 : occ = atoms%econf(iAtomType)%occupation(i, :)
428 0 : IF (ABS(occ(1) - occ(2)) > 1E-5 .OR. ABS(occ(1) - ABS(atoms%econf(iAtomType)%kappa(i))) > 1E-5) THEN
429 : !State not fully occupied
430 : 325 FORMAT(' <stateOccupation state="', a, '" spinUp="', f0.8, '" spinDown="', f0.8, '"/>')
431 0 : str = atoms%econf(iAtomType)%get_state_string(i)
432 0 : WRITE (fileNum, 325) str, occ(1), occ(2)
433 : END IF
434 : END DO
435 0 : WRITE (fileNum, '(a)') ' </electronConfig>'
436 :
437 : !IF (ALL(enpara%qn_el(0:3,iAtomType,1).ne.0)) THEN
438 : !! <energyParameters s="3" p="3" d="3" f="4"/>
439 : 321 FORMAT(' <energyParameters s="', i0, '" p="', i0, '" d="', i0, '" f="', i0, '"/>')
440 0 : WRITE (fileNum, 321) enpara%qn_el(0:3, iAtomType, 1)
441 : !END IF
442 0 : IF (l_explicit .OR. hybinp%l_hybrid) THEN
443 : 315 FORMAT(' <prodBasis lcutm="', i0, '" lcutwf="', i0, '" select="', a, '"/>')
444 0 : line = ''
445 0 : WRITE (line, '(i0,1x,i0,1x,i0,1x,i0)') hybinp%select1(1:4, iAtomType)
446 0 : WRITE (fileNum, 315) hybinp%lcutm1(iAtomType), hybinp%lcutwf(iAtomType), TRIM(ADJUSTL(line))
447 : END IF
448 :
449 0 : IF (l_explicit) THEN
450 : 328 FORMAT(' <modInitDen flipSpinPhi="', f0.8, '" flipSpinTheta="', f0.8, '" flipSpinScale="', l1, '"/>')
451 0 : WRITE (fileNum, 328) atoms%flipSpinPhi(iAtomType), atoms%flipSpinTheta(iAtomType), atoms%flipSpinScale(iAtomType)
452 : END IF
453 :
454 0 : IF (uIndices(1, iAtomType) .NE. -1) THEN
455 : ! <ldaU l="2" U="5.5" J="0.9" l_amf="F"/>
456 0 : DO i_u = uIndices(1, iAtomType), uIndices(2, iAtomType)
457 : 326 FORMAT(' <ldaU l="', i0, '" U="', f0.5, '" J="', f0.5, '" l_amf="', l1, '"/>')
458 0 : WRITE (fileNum, 326) atoms%lda_u(i_u)%l, atoms%lda_u(i_u)%u, atoms%lda_u(i_u)%j, atoms%lda_u(i_u)%l_amf
459 : END DO
460 : END IF
461 :
462 0 : IF(l_gfOpt) THEN
463 0 : WRITE (fileNum,316) .TRUE., "default",0,"calc"
464 0 : WRITE (fileNum,318) .FALSE.,.FALSE.,.FALSE.,.FALSE.
465 0 : WRITE (fileNum, '(a)') ' </greensfCalculation>'
466 : 316 FORMAT(' <greensfCalculation l_sphavg="', l1, '" label="', a, '" nshells="', i0, '" kkintgrCutoff="', a, '">')
467 : 318 FORMAT(' <diagElements s="', l1, '" p="', l1, '" d="', l1, '" f="', l1, '"/>')
468 : ENDIF
469 :
470 0 : DO ilo = 1, atoms%nlo(iAtomType)
471 : ! <lo type="HELO" l="0" n="4"/>
472 0 : l = atoms%llo(ilo, iAtomType)
473 0 : n = enpara%qn_ello(ilo, iAtomType, 1)
474 0 : loType = 'SCLO'
475 0 : IF (n .LT. 0) THEN
476 0 : loType = 'HELO'
477 : END IF
478 0 : n = ABS(n)
479 : 324 FORMAT(' <lo type="', a, '" l="', i0, '" n="', i0, '" eDeriv="', i0, '"/>')
480 0 : WRITE (fileNum, 324) TRIM(ADJUSTL(loType)), l, n, atoms%ulo_der(ilo, iAtomType)
481 : END DO
482 :
483 0 : WRITE (fileNum, '(a)') ' </species>'
484 : END DO
485 0 : WRITE (fileNum, '(a)') ' </atomSpecies>'
486 :
487 0 : if (.not. l_include(3)) then
488 0 : close (99)
489 0 : fileNum = 98
490 : endif
491 :
492 0 : if (.not. l_include(4)) then
493 0 : open (99, file=TRIM(add_filename)//'atoms.xml')
494 0 : WRITE (fileNum, '(a)') ' <!-- atoms group included here -->'
495 0 : WRITE (fileNum, '(a)') ' <xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="'//TRIM(add_filename)//'atoms.xml"> </xi:include>'
496 0 : fileNum = 98
497 : endif
498 :
499 0 : WRITE (fileNum, '(a)') ' <atomGroups>'
500 0 : na = 0
501 0 : DO iAtomType = 1, atoms%ntype
502 : ! <atomGroup species="Si-1">
503 : 330 FORMAT(' <atomGroup species="', a, '">')
504 0 : speciesName = TRIM(ADJUSTL(atoms%speciesName(iAtomType)))
505 0 : WRITE (fileNum, 330) TRIM(ADJUSTL(speciesName))
506 :
507 0 : DO ieq = 1, atoms%neq(iAtomType)
508 0 : na = na + 1
509 0 : tempTaual(1, na) = atoms%taual(1, na)
510 0 : tempTaual(2, na) = atoms%taual(2, na)
511 0 : tempTaual(3, na) = atoms%taual(3, na)
512 0 : scpos = 1.0
513 0 : DO i = 2, 40
514 0 : rest = ABS(i*tempTaual(1, na) - NINT(i*tempTaual(1, na)))
515 0 : IF ((scpos(1) .EQ. 1.0) .AND. (rest .LT. (i*0.000001))) scpos(1) = real(i)
516 0 : rest = ABS(i*tempTaual(2, na) - NINT(i*tempTaual(2, na)))
517 0 : IF ((scpos(2) .EQ. 1.0) .AND. (rest .LT. (i*0.000001))) scpos(2) = real(i)
518 0 : IF (.not. input%film) THEN
519 0 : rest = ABS(i*tempTaual(3, na) - NINT(i*tempTaual(3, na)))
520 0 : IF ((scpos(3) .EQ. 1.0) .AND. (rest .LT. (i*0.000001))) scpos(3) = real(i)
521 : END IF
522 : END DO
523 0 : DO i = 1, 2
524 0 : tempTaual(i, na) = tempTaual(i, na)*scpos(i)
525 : END DO
526 0 : IF (.not. input%film) tempTaual(3, na) = tempTaual(3, na)*scpos(3)
527 0 : IF (input%film) THEN
528 0 : tempTaual(3, na) = cell%amat(3, 3)*tempTaual(3, na)
529 : END IF
530 0 : IF (input%film) THEN
531 : ! <filmPos> x/myConstant y/myConstant 1/myConstant</filmPos>
532 : 340 FORMAT(' <filmPos label="', a20, '">', a, ' ', a, ' ', a, '</filmPos>')
533 0 : posString(:) = ''
534 0 : DO i = 1, 2
535 0 : IF ((scpos(i) .NE. 1.0) .AND. (tempTaual(i, na) .NE. 0.0)) THEN
536 0 : WRITE (posString(i), '(f0.3,a1,f0.3)') tempTaual(i, na), '/', scpos(i)
537 : ELSE
538 0 : WRITE (posString(i), '(f0.10)') tempTaual(i, na)
539 : END IF
540 : END DO
541 0 : WRITE (posString(3), '(f0.10)') tempTaual(3, na)
542 0 : WRITE (fileNum, 340) TRIM(ADJUSTL(atoms%label(na))), &
543 0 : TRIM(ADJUSTL(posString(1))), TRIM(ADJUSTL(posString(2))), TRIM(ADJUSTL(posString(3)))
544 : ELSE
545 : ! <relPos> x/myConstant y/myConstant z/myConstant</relPos>
546 : 350 FORMAT(' <relPos label="', a20, '">', a, ' ', a, ' ', a, '</relPos>')
547 0 : posString(:) = ''
548 0 : DO i = 1, 3
549 0 : IF ((scpos(i) .NE. 1.0) .AND. (tempTaual(i, na) .NE. 0.0)) THEN
550 0 : WRITE (posString(i), '(f0.3,a1,f0.3)') tempTaual(i, na), '/', scpos(i)
551 : ELSE
552 0 : WRITE (posString(i), '(f0.10)') tempTaual(i, na)
553 : END IF
554 : END DO
555 0 : WRITE (fileNum, 350) TRIM(ADJUSTL(atoms%label(na))), &
556 0 : TRIM(ADJUSTL(posString(1))), TRIM(ADJUSTL(posString(2))), TRIM(ADJUSTL(posString(3)))
557 : END IF
558 : END DO
559 : ! <force calculate="F" relaxX="T" relaxY="T" relaxZ="T"/>
560 : 360 FORMAT(' <force calculate="', l1, '" relaxXYZ="', 3l1, '"/>')
561 0 : WRITE (fileNum, 360) atoms%l_geo(iAtomType), atoms%relax(1, iAtomType), atoms%relax(2, iAtomType), atoms%relax(3, iAtomType)
562 :
563 0 : IF (l_nocoOpt .OR. l_explicit) THEN
564 : 362 FORMAT(' <nocoParams alpha="', f0.8, '" beta="', &
565 : f0.8, '"/>')
566 0 : WRITE (fileNum, 362) noco%alph_inp(iAtomType), &
567 0 : noco%beta_inp(iAtomType)
568 : END IF
569 :
570 0 : WRITE (fileNum, '(a)') ' </atomGroup>'
571 : END DO
572 0 : WRITE (fileNum, '(a)') ' </atomGroups>'
573 0 : if (.not. l_include(4)) then
574 0 : close (99)
575 0 : fileNum = 98
576 : endif
577 :
578 : 368 FORMAT(' <output dos="', l1, '" band="', l1, '" slice="', l1, '">')
579 0 : WRITE (fileNum, 368) banddos%dos, band, sliceplot%slice
580 :
581 : ! <checks vchk="F" cdinf="F" disp="F"/>
582 : 370 FORMAT(' <checks vchk="', l1, '" cdinf="', l1, '"/>')
583 0 : WRITE (fileNum, 370) input%vchk, input%cdinf
584 :
585 : ! <densityOfStates ndir="0" minEnergy="-0.50000" maxEnergy="0.50000" sigma="0.01500"/>
586 0 : WRITE(tempStringA,'(f0.8,a)') banddos%e2_dos, '*Htr'
587 0 : WRITE(tempStringB,'(f0.8,a)') banddos%e1_dos, '*Htr'
588 : 380 FORMAT(' <bandDOS minEnergy="', a, '" maxEnergy="', a, '" sigma="', f0.8, '" storeEVData="', l1, '"/>')
589 0 : WRITE (fileNum, 380) TRIM(ADJUSTL(tempStringA)), TRIM(ADJUSTL(tempStringB)), banddos%sig_dos, banddos%l_storeEVData
590 :
591 : ! <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"/>
592 : 390 FORMAT(' <vacuumDOS vacdos="', l1, '" integ="', l1, '" star="', l1, '" nstars="', i0, '" locx1="', f0.5, '" locy1="', f0.5, '" locx2="', f0.5, '" locy2="', f0.5, '" nstm="', i0, '" tworkf="', f0.5, '"/>')
593 0 : WRITE (fileNum, 390) banddos%vacdos, input%integ, banddos%starcoeff, banddos%nstars, banddos%locx(1), banddos%locy(1), banddos%locx(2), banddos%locy(2), 0, 0.0
594 :
595 : ! <unfoldingBand unfoldBand="F" supercellX="1" supercellY="1" supercellZ="1"/>
596 : 395 FORMAT(' <unfoldingBand unfoldBand="', l1, '" supercellX="', i0, '" supercellY="', i0, '" supercellZ="', i0, '"/>')
597 0 : WRITE (fileNum, 395) banddos%unfoldband, banddos%s_cell_x, banddos%s_cell_y, banddos%s_cell_z
598 :
599 : !! <juPhon l_potout="F" l_eigout="F"/>
600 : !396 FORMAT(' <juPhon l_potout="', l1, '" l_eigout="', l1, '"/>')
601 : ! WRITE (fileNum, 396) juPhon%l_potout, juPhon%l_eigout
602 :
603 : ! <plotting iplot="0" />
604 0 : IF(SIZE(sliceplot%plot)>0) THEN
605 : 400 FORMAT(' <plotting iplot="', i0, '" polar="', l1, '">')
606 0 : WRITE (fileNum, 400) sliceplot%iplot, sliceplot%polar
607 : 401 FORMAT(' <plot TwoD="', l1, '" vec1="', 3f5.1, '" vec2="', 3f5.1, '" vec3="', 3f5.1, '" zero="', 3f5.1, '" file="', a, '"/>')
608 0 : WRITE (fileNum, 401) sliceplot%plot(1)%twodim, sliceplot%plot(1)%vec1(:), sliceplot%plot(1)%vec2(:), sliceplot%plot(1)%vec3(:),&
609 0 : sliceplot%plot(1)%zero(:), TRIM(ADJUSTL(sliceplot%plot(1)%filename))
610 0 : WRITE (fileNum, '(a)') ' </plotting>'
611 : ELSE
612 : 402 FORMAT(' <plotting iplot="', i0, '" polar="', l1, '"/>')
613 0 : WRITE (fileNum, 402) sliceplot%iplot, sliceplot%polar
614 : ENDIF
615 :
616 : ! <chargeDensitySlicing numkpt="0" minEigenval="0.000000" maxEigenval="0.000000" nnne="0" pallst="F"/>
617 : 410 FORMAT(' <chargeDensitySlicing numkpt="', i0, '" minEigenval="', f0.8, '" maxEigenval="', f0.8, '" nnne="', i0, '" pallst="', l1, '"/>')
618 0 : WRITE (fileNum, 410) sliceplot%kk, sliceplot%e1s, sliceplot%e2s, sliceplot%nnne, input%pallst
619 :
620 : ! <specialOutput form66="F" eonly="F" bmt="F"/>
621 : 420 FORMAT(' <specialOutput eonly="', l1, '"/>')
622 0 : WRITE (fileNum, 420) input%eonly
623 :
624 : ! <magneticCircularDichroism energyLo="-10.0" energyUp="0.0"/>
625 : 430 FORMAT(' <magneticCircularDichroism mcd="',l1,'" energyLo="', f0.8, '" energyUp="', f0.8, '"/>')
626 0 : WRITE (fileNum, 430) banddos%l_mcd,banddos%e_mcd_lo, banddos%e_mcd_up
627 :
628 0 : WRITE (fileNum, '(a)') ' </output>'
629 0 : IF (present(filename)) THEN
630 0 : WRITE (fileNum, '(a)') ' <!-- We include the file relax.xml here to enable relaxations (see documentation) -->'
631 0 : WRITE (fileNum, '(a)') ' <xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="'//TRIM(add_filename)//'relax.xml"> <xi:fallback/> </xi:include>'
632 0 : WRITE (fileNum, '(a)') '</fleurInput>'
633 0 : CLOSE (fileNum)
634 : ELSE
635 0 : CALL closeXMLElement('inputData')
636 : END IF
637 :
638 0 : END SUBROUTINE w_inpXML
639 0 : END MODULE m_winpXML
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