Line data Source code
1 : !--------------------------------------------------------------------------------
2 : ! Copyright (c) 2017 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_cdnpot_io_hdf
8 :
9 : USE m_constants
10 : USE m_juDFT
11 : #ifdef CPP_HDF
12 : USE hdf5
13 : USE m_hdf_tools
14 : #endif
15 : IMPLICIT NONE
16 :
17 : PRIVATE
18 : #ifdef CPP_HDF
19 : PUBLIC openCDN_HDF, openPOT_HDF, closeCDNPOT_HDF
20 : PUBLIC writeStarsHDF, readStarsHDF, peekStarsHDF
21 : PUBLIC writeLatharmsHDF, readLatharmsHDF, peekLatharmsHDF
22 : PUBLIC writeStructureHDF, readStructureHDF
23 : PUBLIC writeStepfunctionHDF, readStepfunctionHDF, peekStepfunctionHDF
24 : PUBLIC writeDensityHDF, readDensityHDF
25 : PUBLIC writePotentialHDF, readPotentialHDF
26 : PUBLIC writeCoreDensityHDF, readCoreDensityHDF
27 : PUBLIC writeCDNHeaderData, writePOTHeaderData
28 : PUBLIC isCoreDensityPresentHDF, deleteDensityEntryHDF
29 : PUBLIC deleteObsoleteDensityMetadataHDF
30 : PUBLIC isDensityEntryPresentHDF, isPotentialEntryPresentHDF
31 : PUBLIC peekDensityEntryHDF
32 : #endif
33 :
34 : PUBLIC DENSITY_TYPE_UNDEFINED_const
35 : PUBLIC DENSITY_TYPE_IN_const, DENSITY_TYPE_OUT_const
36 : PUBLIC DENSITY_TYPE_NOCO_IN_const, DENSITY_TYPE_NOCO_OUT_const
37 : PUBLIC DENSITY_TYPE_PRECOND_const
38 : PUBLIC POTENTIAL_TYPE_IN_const, POTENTIAL_TYPE_OUT_const
39 : PUBLIC DENSITY_TYPE_FFN_OUT_const, DENSITY_TYPE_FFN_IN_const
40 :
41 : INTEGER, PARAMETER :: DENSITY_TYPE_UNDEFINED_const = 0
42 : INTEGER, PARAMETER :: DENSITY_TYPE_IN_const = 1
43 : INTEGER, PARAMETER :: DENSITY_TYPE_OUT_const = 2
44 : INTEGER, PARAMETER :: DENSITY_TYPE_NOCO_IN_const = 3
45 : INTEGER, PARAMETER :: DENSITY_TYPE_NOCO_OUT_const = 4
46 : INTEGER, PARAMETER :: DENSITY_TYPE_PRECOND_const = 5
47 : INTEGER, PARAMETER :: DENSITY_TYPE_FFN_IN_const = 6
48 : INTEGER, PARAMETER :: DENSITY_TYPE_FFN_OUT_const = 7
49 :
50 : INTEGER, PARAMETER :: POTENTIAL_TYPE_IN_const = 1
51 : INTEGER, PARAMETER :: POTENTIAL_TYPE_OUT_const = 2
52 :
53 : INTEGER, PARAMETER :: FILE_FORMAT_VERSION_const = 35
54 :
55 : CONTAINS
56 :
57 : #ifdef CPP_HDF
58 :
59 1541 : SUBROUTINE openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
60 : currentStepfunctionIndex,readDensityIndex,lastDensityIndex,inFilename)
61 :
62 : INTEGER(HID_T), INTENT(OUT) :: fileID
63 : INTEGER, INTENT(OUT) :: currentStarsIndex,currentLatharmsIndex,currentStructureIndex
64 : INTEGER, INTENT(OUT) :: currentStepfunctionIndex, readDensityIndex,lastDensityIndex
65 :
66 : CHARACTER(LEN=*), OPTIONAL, INTENT(IN) :: inFilename
67 :
68 : INTEGER(HID_T) :: generalGroupID
69 : INTEGER :: hdfError, fileFormatVersion
70 : LOGICAL :: l_exist
71 : CHARACTER(LEN=30) :: filename
72 :
73 1541 : currentStarsIndex = 0
74 1541 : currentLatharmsIndex = 0
75 1541 : currentStructureIndex = 0
76 1541 : currentStepfunctionIndex = 0
77 1541 : readDensityIndex = 0
78 1541 : lastDensityIndex = 0
79 1541 : fileFormatVersion = 0
80 :
81 1541 : filename = 'cdn.hdf'
82 1 : IF(PRESENT(inFilename)) filename = TRIM(ADJUSTL(inFilename))//'.hdf'
83 :
84 1541 : INQUIRE(FILE=TRIM(ADJUSTL(filename)),EXIST=l_exist)
85 1541 : IF(l_exist) THEN ! only open file
86 1472 : CALL h5fopen_f(TRIM(ADJUSTL(filename)), H5F_ACC_RDWR_F, fileID, hdfError, H5P_DEFAULT_F)
87 :
88 1472 : CALL h5gopen_f(fileID, '/general', generalGroupID, hdfError)
89 : ! read in primary attributes from the header '/general'
90 1472 : CALL io_read_attint0(generalGroupID,'currentStarsIndex',currentStarsIndex)
91 1472 : CALL io_read_attint0(generalGroupID,'currentLatharmsIndex',currentLatharmsIndex)
92 1472 : CALL io_read_attint0(generalGroupID,'currentStructureIndex',currentStructureIndex)
93 1472 : CALL io_read_attint0(generalGroupID,'currentStepfunctionIndex',currentStepfunctionIndex)
94 1472 : CALL io_read_attint0(generalGroupID,'readDensityIndex',readDensityIndex)
95 1472 : CALL io_read_attint0(generalGroupID,'lastDensityIndex',lastDensityIndex)
96 1472 : CALL io_read_attint0(generalGroupID,'fileFormatVersion',fileFormatVersion)
97 :
98 1472 : CALL h5gclose_f(generalGroupID, hdfError)
99 1472 : IF(fileFormatVersion.GT.FILE_FORMAT_VERSION_const) THEN
100 0 : WRITE(*,'(a,i4)') TRIM(ADJUSTL(filename))//' has file format version ', fileFormatVersion
101 0 : CALL juDFT_error(TRIM(ADJUSTL(filename))//' file format not readable.' ,calledby ="openCDN_HDF")
102 : END IF
103 : ELSE ! create file
104 69 : CALL h5fcreate_f(TRIM(ADJUSTL(filename)), H5F_ACC_TRUNC_F, fileID, hdfError, H5P_DEFAULT_F, H5P_DEFAULT_F)
105 :
106 69 : CALL h5gcreate_f(fileID, '/general', generalGroupID, hdfError)
107 : ! write initial values to primary attributes in the header '/general'
108 69 : CALL io_write_attint0(generalGroupID,'currentStarsIndex',currentStarsIndex)
109 69 : CALL io_write_attint0(generalGroupID,'currentLatharmsIndex',currentLatharmsIndex)
110 69 : CALL io_write_attint0(generalGroupID,'currentStructureIndex',currentStructureIndex)
111 69 : CALL io_write_attint0(generalGroupID,'currentStepfunctionIndex',currentStepfunctionIndex)
112 69 : CALL io_write_attint0(generalGroupID,'readDensityIndex',readDensityIndex)
113 69 : CALL io_write_attint0(generalGroupID,'lastDensityIndex',lastDensityIndex)
114 69 : CALL io_write_attint0(generalGroupID,'fileFormatVersion',FILE_FORMAT_VERSION_const)
115 :
116 69 : CALL h5gclose_f(generalGroupID, hdfError)
117 : END IF
118 :
119 1541 : END SUBROUTINE openCDN_HDF
120 :
121 :
122 0 : SUBROUTINE openPOT_HDF(fileID,currentStarsIndex,currentLatharmsIndex,&
123 : currentStructureIndex,currentStepfunctionIndex)
124 :
125 : INTEGER(HID_T), INTENT(OUT) :: fileID
126 : INTEGER, INTENT(OUT) :: currentStarsIndex,currentLatharmsIndex
127 : INTEGER, INTENT(OUT) :: currentStructureIndex, currentStepfunctionIndex
128 :
129 : INTEGER(HID_T) :: generalGroupID
130 : INTEGER :: hdfError, fileFormatVersion
131 : LOGICAL :: l_exist
132 :
133 0 : currentStarsIndex = 0
134 0 : currentLatharmsIndex = 0
135 0 : currentStructureIndex = 0
136 0 : currentStepfunctionIndex = 0
137 0 : fileFormatVersion = 0
138 :
139 0 : INQUIRE(FILE='pot.hdf',EXIST=l_exist)
140 0 : IF(l_exist) THEN ! only open file
141 0 : CALL h5fopen_f('pot.hdf', H5F_ACC_RDWR_F, fileID, hdfError, H5P_DEFAULT_F)
142 :
143 0 : CALL h5gopen_f(fileID, '/general', generalGroupID, hdfError)
144 : ! read in primary attributes from the header '/general'
145 0 : CALL io_read_attint0(generalGroupID,'currentStarsIndex',currentStarsIndex)
146 0 : CALL io_read_attint0(generalGroupID,'currentLatharmsIndex',currentLatharmsIndex)
147 0 : CALL io_read_attint0(generalGroupID,'currentStructureIndex',currentStructureIndex)
148 0 : CALL io_read_attint0(generalGroupID,'currentStepfunctionIndex',currentStepfunctionIndex)
149 0 : CALL io_read_attint0(generalGroupID,'fileFormatVersion',fileFormatVersion)
150 :
151 0 : CALL h5gclose_f(generalGroupID, hdfError)
152 0 : IF(fileFormatVersion.NE.FILE_FORMAT_VERSION_const) THEN
153 0 : WRITE(*,'(a,i4)') 'pot.hdf has file format version ', fileFormatVersion
154 0 : CALL juDFT_error('pot.hdf file format not readable.' ,calledby ="openPOT_HDF")
155 : END IF
156 : ELSE ! create file
157 0 : CALL h5fcreate_f('pot.hdf', H5F_ACC_TRUNC_F, fileID, hdfError, H5P_DEFAULT_F, H5P_DEFAULT_F)
158 :
159 0 : CALL h5gcreate_f(fileID, '/general', generalGroupID, hdfError)
160 : ! write initial values to primary attributes in the header '/general'
161 0 : CALL io_write_attint0(generalGroupID,'currentStarsIndex',currentStarsIndex)
162 0 : CALL io_write_attint0(generalGroupID,'currentLatharmsIndex',currentLatharmsIndex)
163 0 : CALL io_write_attint0(generalGroupID,'currentStructureIndex',currentStructureIndex)
164 0 : CALL io_write_attint0(generalGroupID,'currentStepfunctionIndex',currentStepfunctionIndex)
165 0 : CALL io_write_attint0(generalGroupID,'fileFormatVersion',FILE_FORMAT_VERSION_const)
166 :
167 0 : CALL h5gclose_f(generalGroupID, hdfError)
168 : END IF
169 :
170 0 : END SUBROUTINE openPOT_HDF
171 :
172 1541 : SUBROUTINE closeCDNPOT_HDF(fileID)
173 :
174 : INTEGER(HID_T), INTENT(IN) :: fileID
175 :
176 : INTEGER hdfError
177 :
178 1462 : CALL h5fclose_f(fileID, hdfError)
179 :
180 1462 : END SUBROUTINE closeCDNPOT_HDF
181 :
182 954 : SUBROUTINE writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
183 : currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
184 :
185 : INTEGER(HID_T), INTENT(IN) :: fileID
186 : INTEGER, INTENT(IN) :: currentStarsIndex
187 : INTEGER, INTENT(IN) :: currentLatharmsIndex
188 : INTEGER, INTENT(IN) :: currentStructureIndex
189 : INTEGER, INTENT(IN) :: currentStepfunctionIndex
190 : INTEGER, INTENT(IN) :: readDensityIndex
191 : INTEGER, INTENT(IN) :: lastDensityIndex
192 :
193 : INTEGER(HID_T) :: generalGroupID
194 : INTEGER :: hdfError
195 :
196 477 : CALL h5gopen_f(fileID, '/general', generalGroupID, hdfError)
197 :
198 477 : CALL io_write_attint0(generalGroupID,'currentStarsIndex',currentStarsIndex)
199 477 : CALL io_write_attint0(generalGroupID,'currentLatharmsIndex',currentLatharmsIndex)
200 477 : CALL io_write_attint0(generalGroupID,'currentStructureIndex',currentStructureIndex)
201 477 : CALL io_write_attint0(generalGroupID,'currentStepfunctionIndex',currentStepfunctionIndex)
202 477 : CALL io_write_attint0(generalGroupID,'readDensityIndex',readDensityIndex)
203 477 : CALL io_write_attint0(generalGroupID,'lastDensityIndex',lastDensityIndex)
204 477 : CALL io_write_attint0(generalGroupID,'fileFormatVersion',FILE_FORMAT_VERSION_const)
205 :
206 477 : CALL h5gclose_f(generalGroupID, hdfError)
207 :
208 477 : END SUBROUTINE writeCDNHeaderData
209 :
210 0 : SUBROUTINE writePOTHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,&
211 : currentStructureIndex,currentStepfunctionIndex)
212 :
213 : INTEGER(HID_T), INTENT(IN) :: fileID
214 : INTEGER, INTENT(IN) :: currentStarsIndex
215 : INTEGER, INTENT(IN) :: currentLatharmsIndex
216 : INTEGER, INTENT(IN) :: currentStructureIndex
217 : INTEGER, INTENT(IN) :: currentStepfunctionIndex
218 :
219 : INTEGER(HID_T) :: generalGroupID
220 : INTEGER :: hdfError
221 :
222 0 : CALL h5gopen_f(fileID, '/general', generalGroupID, hdfError)
223 :
224 0 : CALL io_write_attint0(generalGroupID,'currentStarsIndex',currentStarsIndex)
225 0 : CALL io_write_attint0(generalGroupID,'currentLatharmsIndex',currentLatharmsIndex)
226 0 : CALL io_write_attint0(generalGroupID,'currentStructureIndex',currentStructureIndex)
227 0 : CALL io_write_attint0(generalGroupID,'currentStepfunctionIndex',currentStepfunctionIndex)
228 0 : CALL io_write_attint0(generalGroupID,'fileFormatVersion',FILE_FORMAT_VERSION_const)
229 :
230 0 : CALL h5gclose_f(generalGroupID, hdfError)
231 :
232 0 : END SUBROUTINE writePOTHeaderData
233 :
234 138 : SUBROUTINE writeStarsHDF(fileID, starsIndex, structureIndex, stars, l_checkBroyd, l_storeAddMetadata)
235 : use m_types_stars
236 :
237 : INTEGER(HID_T), INTENT(IN) :: fileID
238 : INTEGER, INTENT(IN) :: starsIndex, structureIndex
239 : TYPE(t_stars), INTENT(IN) :: stars
240 :
241 : LOGICAL, INTENT(IN) :: l_CheckBroyd
242 : LOGICAL, INTENT(IN) :: l_storeAddMetadata
243 :
244 : INTEGER(HID_T) :: groupID
245 : INTEGER :: hdfError, dimsInt(7)
246 : CHARACTER(LEN=30) :: groupName
247 : INTEGER(HSIZE_T) :: dims(7)
248 : LOGICAL :: l_exist
249 :
250 : INTEGER(HID_T) :: kv3SpaceID, kv3SetID
251 : INTEGER(HID_T) :: kv2SpaceID, kv2SetID
252 : INTEGER(HID_T) :: sk3SpaceID, sk3SetID
253 : INTEGER(HID_T) :: sk2SpaceID, sk2SetID
254 : INTEGER(HID_T) :: igSpaceID, igSetID
255 : INTEGER(HID_T) :: ig2SpaceID, ig2SetID
256 : INTEGER(HID_T) :: nstrSpaceID, nstrSetID
257 : INTEGER(HID_T) :: nstr2SpaceID, nstr2SetID
258 : INTEGER(HID_T) :: phi2SpaceID, phi2SetID
259 : INTEGER(HID_T) :: rgphsSpaceID, rgphsSetID
260 : INTEGER(HID_T) :: igfftSpaceID, igfftSetID
261 : INTEGER(HID_T) :: igfft2SpaceID, igfft2SetID
262 : INTEGER(HID_T) :: pgfftSpaceID, pgfftSetID
263 : INTEGER(HID_T) :: pgfft2SpaceID, pgfft2SetID
264 :
265 69 : WRITE(groupname,'(a,i0)') '/stars-', starsIndex
266 :
267 69 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
268 :
269 69 : IF (l_exist) THEN
270 0 : CALL juDFT_error('stars entry '//TRIM(ADJUSTL(groupName))//' already exists.' ,calledby ="writeStarsHDF")
271 : END IF
272 :
273 69 : INQUIRE(FILE='broyd',EXIST=l_exist)
274 69 : IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist)
275 69 : IF (l_exist.AND.l_CheckBroyd) CALL juDFT_warn('Stars change but broyden files detected!')
276 :
277 69 : CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
278 :
279 :
280 69 : CALL io_write_attint0(groupID,'structureIndex',structureIndex)
281 :
282 69 : CALL io_write_attreal0(groupID,'gmax',stars%gmax)
283 69 : CALL io_write_attreal0(groupID,'gmaxz',stars%gmaxz)
284 : ! CALL io_write_attreal0(groupID,'gmaxInit',stars%gmaxInit)
285 69 : CALL io_write_attint0(groupID,'ng3',stars%ng3)
286 69 : CALL io_write_attint0(groupID,'ng2',stars%ng2)
287 69 : CALL io_write_attint0(groupID,'mx1',stars%mx1)
288 69 : CALL io_write_attint0(groupID,'mx2',stars%mx2)
289 69 : CALL io_write_attint0(groupID,'mx3',stars%mx3)
290 69 : CALL io_write_attint0(groupID,'ng3_fft',stars%ng3_fft)
291 :
292 69 : IF (l_storeAddMetadata) THEN
293 0 : dims(:2)=(/3,stars%ng3/)
294 0 : dimsInt=dims
295 0 : CALL h5screate_simple_f(2,dims(:2),kv3SpaceID,hdfError)
296 0 : CALL h5dcreate_f(groupID, "kv3", H5T_NATIVE_INTEGER, kv3SpaceID, kv3SetID, hdfError)
297 0 : CALL h5sclose_f(kv3SpaceID,hdfError)
298 0 : CALL io_write_integer2(kv3SetID,(/1,1/),dimsInt(:2),"kv3",stars%kv3)
299 0 : CALL h5dclose_f(kv3SetID, hdfError)
300 :
301 0 : dims(:1)=(/stars%ng3/)
302 0 : dimsInt=dims
303 0 : CALL h5screate_simple_f(1,dims(:1),sk3SpaceID,hdfError)
304 0 : CALL h5dcreate_f(groupID, "sk3", H5T_NATIVE_DOUBLE, sk3SpaceID, sk3SetID, hdfError)
305 0 : CALL h5sclose_f(sk3SpaceID,hdfError)
306 0 : CALL io_write_real1(sk3SetID,(/1/),dimsInt(:1),"sk3",stars%sk3)
307 0 : CALL h5dclose_f(sk3SetID, hdfError)
308 :
309 0 : dims(:3)=(/2*stars%mx1+1,2*stars%mx2+1,2*stars%mx3+1/)
310 0 : dimsInt=dims
311 0 : CALL h5screate_simple_f(3,dims(:3),igSpaceID,hdfError)
312 0 : CALL h5dcreate_f(groupID, "ig", H5T_NATIVE_INTEGER, igSpaceID, igSetID, hdfError)
313 0 : CALL h5sclose_f(igSpaceID,hdfError)
314 0 : CALL io_write_integer3(igSetID,(/1,1,1/),dimsInt(:3),"ig",stars%ig)
315 0 : CALL h5dclose_f(igSetID, hdfError)
316 :
317 0 : dims(:1)=(/stars%ng3/)
318 0 : dimsInt=dims
319 0 : CALL h5screate_simple_f(1,dims(:1),nstrSpaceID,hdfError)
320 0 : CALL h5dcreate_f(groupID, "nstr", H5T_NATIVE_INTEGER, nstrSpaceID, nstrSetID, hdfError)
321 0 : CALL h5sclose_f(nstrSpaceID,hdfError)
322 0 : CALL io_write_integer1(nstrSetID,(/1/),dimsInt(:1),"nstr",stars%nstr)
323 0 : CALL h5dclose_f(nstrSetID, hdfError)
324 :
325 0 : dims(:4)=(/2,2*stars%mx1+1,2*stars%mx2+1,2*stars%mx3+1/)
326 0 : dimsInt=dims
327 0 : CALL h5screate_simple_f(4,dims(:4),rgphsSpaceID,hdfError)
328 0 : CALL h5dcreate_f(groupID, "rgphs", H5T_NATIVE_DOUBLE, rgphsSpaceID, rgphsSetID, hdfError)
329 0 : CALL h5sclose_f(rgphsSpaceID,hdfError)
330 0 : CALL io_write_complex3(rgphsSetID,(/-1,1,1,1/),dimsInt(:4),"rgphs",stars%rgphs)
331 0 : CALL h5dclose_f(rgphsSetID, hdfError)
332 :
333 : !Film stuff
334 0 : IF (stars%ng2>0) THEN
335 0 : dims(:2)=(/2,stars%ng2/)
336 0 : dimsInt=dims
337 0 : CALL h5screate_simple_f(2,dims(:2),kv2SpaceID,hdfError)
338 0 : CALL h5dcreate_f(groupID, "kv2", H5T_NATIVE_INTEGER, kv2SpaceID, kv2SetID, hdfError)
339 0 : CALL h5sclose_f(kv2SpaceID,hdfError)
340 0 : CALL io_write_integer2(kv2SetID,(/1,1/),dimsInt(:2),"kv2",stars%kv2)
341 0 : CALL h5dclose_f(kv2SetID, hdfError)
342 :
343 0 : dims(:1)=(/stars%ng2/)
344 0 : dimsInt=dims
345 0 : CALL h5screate_simple_f(1,dims(:1),sk2SpaceID,hdfError)
346 0 : CALL h5dcreate_f(groupID, "sk2", H5T_NATIVE_DOUBLE, sk2SpaceID, sk2SetID, hdfError)
347 0 : CALL h5sclose_f(sk2SpaceID,hdfError)
348 0 : CALL io_write_real1(sk2SetID,(/1/),dimsInt(:1),"sk2",stars%sk2)
349 0 : CALL h5dclose_f(sk2SetID, hdfError)
350 :
351 0 : dims(:1)=(/stars%ng3/)
352 0 : dimsInt=dims
353 0 : CALL h5screate_simple_f(1,dims(:1),ig2SpaceID,hdfError)
354 0 : CALL h5dcreate_f(groupID, "ig2", H5T_NATIVE_INTEGER, ig2SpaceID, ig2SetID, hdfError)
355 0 : CALL h5sclose_f(ig2SpaceID,hdfError)
356 0 : CALL io_write_integer1(ig2SetID,(/1/),dimsInt(:1),"ig2",stars%ig2)
357 0 : CALL h5dclose_f(ig2SetID, hdfError)
358 :
359 0 : dims(:1)=(/stars%ng2/)
360 0 : dimsInt=dims
361 0 : CALL h5screate_simple_f(1,dims(:1),nstr2SpaceID,hdfError)
362 0 : CALL h5dcreate_f(groupID, "nstr2", H5T_NATIVE_INTEGER, nstr2SpaceID, nstr2SetID, hdfError)
363 0 : CALL h5sclose_f(nstr2SpaceID,hdfError)
364 0 : CALL io_write_integer1(nstr2SetID,(/1/),dimsInt(:1),"nstr2",stars%nstr2)
365 0 : CALL h5dclose_f(nstr2SetID, hdfError)
366 :
367 0 : dims(:2)=(/2*stars%mx1+1,2*stars%mx2+1/)
368 0 : dimsInt=dims
369 0 : CALL h5screate_simple_f(2,dims(:2),nstr2SpaceID,hdfError)
370 0 : CALL h5dcreate_f(groupID, "i2g", H5T_NATIVE_INTEGER, nstr2SpaceID, nstr2SetID, hdfError)
371 0 : CALL h5sclose_f(nstr2SpaceID,hdfError)
372 0 : CALL io_write_integer2(nstr2SetID,(/1,1/),dimsInt(:2),"i2g",stars%i2g)
373 0 : CALL h5dclose_f(nstr2SetID, hdfError)
374 :
375 : ! dims(:1)=(/stars%ng2/)
376 : ! dimsInt=dims
377 : ! CALL h5screate_simple_f(1,dims(:1),phi2SpaceID,hdfError)
378 : ! CALL h5dcreate_f(groupID, "phi2", H5T_NATIVE_DOUBLE, phi2SpaceID, phi2SetID, hdfError)
379 : ! CALL h5sclose_f(phi2SpaceID,hdfError)
380 : ! CALL io_write_real1(phi2SetID,(/1/),dimsInt(:1),stars%phi2)
381 : ! CALL h5dclose_f(phi2SetID, hdfError)
382 : END IF
383 : END IF
384 69 : CALL h5gclose_f(groupID, hdfError)
385 :
386 69 : END SUBROUTINE writeStarsHDF
387 :
388 418 : SUBROUTINE readStarsHDF(fileID, starsIndex, stars)
389 : use m_types_stars
390 :
391 : INTEGER(HID_T), INTENT(IN) :: fileID
392 : INTEGER, INTENT(IN) :: starsIndex
393 : TYPE(t_stars), INTENT(INOUT) :: stars
394 :
395 :
396 : INTEGER(HID_T) :: groupID, generalGroupID
397 : INTEGER :: fileFormatVersion
398 : INTEGER :: hdfError, kimax,kimax2
399 : INTEGER :: dimsInt(7)
400 : CHARACTER(LEN=30) :: groupName
401 : LOGICAL :: l_exist
402 :
403 : INTEGER(HID_T) :: kv3SetID
404 : INTEGER(HID_T) :: kv2SetID
405 : INTEGER(HID_T) :: sk3SetID
406 : INTEGER(HID_T) :: sk2SetID
407 : INTEGER(HID_T) :: igSetID
408 : INTEGER(HID_T) :: ig2SetID
409 : INTEGER(HID_T) :: nstrSetID
410 : INTEGER(HID_T) :: nstr2SetID
411 : INTEGER(HID_T) :: phi2SetID
412 : INTEGER(HID_T) :: rgphsSetID
413 : INTEGER(HID_T) :: igfftSetID
414 : INTEGER(HID_T) :: igfft2SetID
415 : INTEGER(HID_T) :: pgfftSetID
416 : INTEGER(HID_T) :: pgfft2SetID
417 :
418 :
419 418 : CALL h5gopen_f(fileID, '/general', generalGroupID, hdfError)
420 : ! read in file format version from the header '/general'
421 418 : CALL io_read_attint0(generalGroupID,'fileFormatVersion',fileFormatVersion)
422 418 : CALL h5gclose_f(generalGroupID,hdfError)
423 :
424 418 : WRITE(groupname,'(a,i0)') '/stars-', starsIndex
425 :
426 418 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
427 :
428 418 : IF (.NOT.l_exist) THEN
429 0 : CALL juDFT_error('stars entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readStarsHDF")
430 : END IF
431 :
432 418 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
433 :
434 418 : CALL io_read_attreal0(groupID,'gmax',stars%gmax)
435 418 : CALL io_read_attreal0(groupID,'gmaxz',stars%gmaxz)
436 : ! CALL io_read_attreal0(groupID,'gmaxInit',stars%gmaxInit)
437 418 : CALL io_read_attint0(groupID,'ng3',stars%ng3)
438 418 : CALL io_read_attint0(groupID,'ng2',stars%ng2)
439 418 : CALL io_read_attint0(groupID,'mx1',stars%mx1)
440 418 : CALL io_read_attint0(groupID,'mx2',stars%mx2)
441 418 : CALL io_read_attint0(groupID,'mx3',stars%mx3)
442 418 : CALL io_read_attint0(groupID,'ng3_fft',stars%ng3_fft)
443 :
444 418 : kimax2= (2*stars%mx1+1)* (2*stars%mx2+1)-1
445 418 : kimax = (2*stars%mx1+1)* (2*stars%mx2+1)* (2*stars%mx3+1)-1
446 :
447 418 : IF(ALLOCATED(stars%kv3)) DEALLOCATE(stars%kv3)
448 418 : IF(ALLOCATED(stars%kv2)) DEALLOCATE(stars%kv2)
449 418 : IF(ALLOCATED(stars%sk3)) DEALLOCATE(stars%sk3)
450 418 : IF(ALLOCATED(stars%sk2)) DEALLOCATE(stars%sk2)
451 418 : IF(ALLOCATED(stars%ig)) DEALLOCATE(stars%ig)
452 418 : IF(ALLOCATED(stars%ig2)) DEALLOCATE(stars%ig2)
453 418 : IF(ALLOCATED(stars%i2g)) DEALLOCATE(stars%i2g)
454 418 : IF(ALLOCATED(stars%nstr)) DEALLOCATE(stars%nstr)
455 418 : IF(ALLOCATED(stars%nstr2)) DEALLOCATE(stars%nstr2)
456 418 : IF(ALLOCATED(stars%phi2)) DEALLOCATE(stars%phi2)
457 418 : IF(ALLOCATED(stars%rgphs)) DEALLOCATE(stars%rgphs)
458 :
459 :
460 1254 : ALLOCATE(stars%kv3(3,stars%ng3))
461 1254 : ALLOCATE(stars%kv2(2,stars%ng2))
462 1254 : ALLOCATE(stars%sk3(stars%ng3))
463 1254 : ALLOCATE(stars%sk2(stars%ng2))
464 2090 : ALLOCATE(stars%ig(-stars%mx1:stars%mx1,-stars%mx2:stars%mx2,-stars%mx3:stars%mx3))
465 1672 : ALLOCATE(stars%i2g(-stars%mx1:stars%mx1,-stars%mx2:stars%mx2))
466 1254 : ALLOCATE(stars%ig2(stars%ng3))
467 836 : ALLOCATE(stars%nstr(stars%ng3))
468 1254 : ALLOCATE(stars%nstr2(stars%ng2))
469 836 : ALLOCATE(stars%phi2(stars%ng2))
470 2090 : ALLOCATE(stars%rgphs(-stars%mx1:stars%mx1,-stars%mx2:stars%mx2,-stars%mx3:stars%mx3))
471 :
472 :
473 : ! dimsInt(:2)=(/3,stars%ng3/)
474 : ! CALL h5dopen_f(groupID, 'kv3', kv3SetID, hdfError)
475 : ! CALL io_read_integer2(kv3SetID,(/1,1/),dimsInt(:2),"kv3",stars%kv3)
476 : ! CALL h5dclose_f(kv3SetID, hdfError)
477 :
478 : ! dimsInt(:1)=(/stars%ng3/)
479 : ! CALL h5dopen_f(groupID, 'sk3', sk3SetID, hdfError)
480 : ! CALL io_read_real1(sk3SetID,(/1/),dimsInt(:1),"sk3",stars%sk3)
481 : ! CALL h5dclose_f(sk3SetID, hdfError)
482 :
483 : ! dimsInt(:3)=(/2*stars%mx1+1,2*stars%mx2+1,2*stars%mx3+1/)
484 : ! CALL h5dopen_f(groupID, 'ig', igSetID, hdfError)
485 : ! CALL io_read_integer3(igSetID,(/1,1,1/),dimsInt(:3),"ig",stars%ig)
486 : ! CALL h5dclose_f(igSetID, hdfError)
487 :
488 : ! dimsInt(:1)=(/stars%ng3/)
489 : ! CALL h5dopen_f(groupID, 'nstr', nstrSetID, hdfError)
490 : ! CALL io_read_integer1(nstrSetID,(/1/),dimsInt(:1),"nstr",stars%nstr)
491 : ! CALL h5dclose_f(nstrSetID, hdfError)
492 :
493 : ! I comment out reading and writing of the rgphs array because it is large and the read-in array is nowhere used.
494 : ! dimsInt(:4)=(/2,2*stars%mx1+1,2*stars%mx2+1,2*stars%mx3+1/)
495 : ! CALL h5dopen_f(groupID, 'rgphs', rgphsSetID, hdfError)
496 : ! CALL io_read_complex3(rgphsSetID,(/-1,1,1,1/),dimsInt(:4),"rgphs",stars%rgphs)
497 : ! CALL h5dclose_f(rgphsSetID, hdfError)
498 :
499 : IF (stars%ng2>0) THEN
500 : ! dimsInt(:2)=(/2,stars%ng2/)
501 : ! CALL h5dopen_f(groupID, 'kv2', kv2SetID, hdfError)
502 : ! CALL io_read_integer2(kv2SetID,(/1,1/),dimsInt(:2),"kv2",stars%kv2)
503 : ! CALL h5dclose_f(kv2SetID, hdfError)
504 :
505 : ! dimsInt(:1)=(/stars%ng2/)
506 : ! CALL h5dopen_f(groupID, 'sk2', sk2SetID, hdfError)
507 : ! CALL io_read_real1(sk2SetID,(/1/),dimsInt(:1),"sk2",stars%sk2)
508 : ! CALL h5dclose_f(sk2SetID, hdfError)
509 :
510 : ! dimsInt(:1)=(/stars%ng3/)
511 : ! CALL h5dopen_f(groupID, 'ig2', ig2SetID, hdfError)
512 : ! CALL io_read_integer1(ig2SetID,(/1/),dimsInt(:1),"ig2",stars%ig2)
513 : ! CALL h5dclose_f(ig2SetID, hdfError)
514 :
515 :
516 : ! dimsInt(:1)=(/stars%ng2/)
517 : ! CALL h5dopen_f(groupID, 'nstr2', nstr2SetID, hdfError)
518 : ! CALL io_read_integer1(nstr2SetID,(/1/),dimsInt(:1),"nstr2",stars%nstr2)
519 : ! CALL h5dclose_f(nstr2SetID, hdfError)
520 :
521 : ! dimsInt(:2)=(/2*stars%mx1+1,2*stars%mx2+1/)
522 : ! CALL h5dopen_f(groupID, 'i2g', igSetID, hdfError)
523 : ! CALL io_read_integer2(igSetID,(/1,1/),dimsInt(:2),"i2g",stars%i2g)
524 : ! CALL h5dclose_f(igSetID, hdfError)
525 :
526 : !dimsInt(:1)=(/stars%ng2/)
527 : !CALL h5dopen_f(groupID, 'phi2', phi2SetID, hdfError)
528 : !CALL io_read_real1(phi2SetID,(/1/),dimsInt(:1),stars%phi2)
529 : !CALL h5dclose_f(phi2SetID, hdfError)
530 :
531 :
532 : ENDIF
533 :
534 :
535 :
536 :
537 418 : CALL h5gclose_f(groupID, hdfError)
538 :
539 836 : END SUBROUTINE readStarsHDF
540 :
541 836 : SUBROUTINE peekStarsHDF(fileID, starsIndex, structureIndex)
542 :
543 : INTEGER(HID_T), INTENT(IN) :: fileID
544 : INTEGER, INTENT(IN) :: starsIndex
545 : INTEGER, INTENT(OUT) :: structureIndex
546 :
547 : INTEGER(HID_T) :: groupID
548 : INTEGER :: hdfError
549 : CHARACTER(LEN=30) :: groupName
550 : LOGICAL :: l_exist
551 :
552 418 : WRITE(groupname,'(a,i0)') '/stars-', starsIndex
553 :
554 418 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
555 :
556 418 : IF (.NOT.l_exist) THEN
557 0 : CALL juDFT_error('stars entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readStarsHDF")
558 : END IF
559 :
560 418 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
561 418 : CALL io_read_attint0(groupID,'structureIndex',structureIndex)
562 418 : CALL h5gclose_f(groupID, hdfError)
563 :
564 418 : END SUBROUTINE peekStarsHDF
565 :
566 0 : SUBROUTINE writeStepfunctionHDF(fileID, stepfunctionIndex, starsIndex, structureIndex, stars, l_CheckBroyd)
567 : use m_types_stars
568 : INTEGER(HID_T), INTENT(IN) :: fileID
569 : INTEGER, INTENT(IN) :: stepfunctionIndex, starsIndex, structureIndex
570 : TYPE(t_stars), INTENT(IN) :: stars
571 : LOGICAL, INTENT(IN) :: l_CheckBroyd
572 :
573 : INTEGER :: ifftd
574 :
575 : INTEGER :: hdfError
576 : INTEGER(HID_T) :: groupID
577 : INTEGER(HID_T) :: ustepSpaceID, ustepSetID
578 : INTEGER(HID_T) :: ufftSpaceID, ufftSetID
579 : CHARACTER(LEN=30) :: groupName
580 : INTEGER(HSIZE_T) :: dims(7)
581 : INTEGER :: dimsInt(7)
582 : LOGICAL :: l_exist
583 :
584 :
585 0 : IF(stepfunctionIndex.EQ.0) RETURN
586 :
587 0 : WRITE(groupname,'(a,i0)') '/stepfunction-', stepfunctionIndex
588 :
589 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
590 :
591 0 : IF (l_exist) THEN
592 0 : CALL juDFT_error('stepfunction entry '//TRIM(ADJUSTL(groupName))//' already exists.' ,calledby ="writeStepfunctionHDF")
593 : END IF
594 :
595 0 : INQUIRE(FILE='broyd',EXIST=l_exist)
596 0 : IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist)
597 0 : IF (l_exist.AND.l_CheckBroyd) CALL juDFT_warn('Stepfunction change but broyden files detected!')
598 :
599 0 : ifftd = size(stars%ufft)
600 :
601 0 : CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
602 :
603 0 : CALL io_write_attint0(groupID,'starsIndex',starsIndex)
604 0 : CALL io_write_attint0(groupID,'structureIndex',structureIndex)
605 0 : CALL io_write_attint0(groupID,'ifftd',ifftd)
606 0 : CALL io_write_attint0(groupID,'ng3',stars%ng3)
607 :
608 0 : dims(:2)=(/2,stars%ng3/)
609 0 : dimsInt = dims
610 0 : CALL h5screate_simple_f(2,dims(:2),ustepSpaceID,hdfError)
611 0 : CALL h5dcreate_f(groupID, "ustep", H5T_NATIVE_DOUBLE, ustepSpaceID, ustepSetID, hdfError)
612 0 : CALL h5sclose_f(ustepSpaceID,hdfError)
613 0 : CALL io_write_complex1(ustepSetID,(/-1,1/),dimsInt(:2),"ustep",stars%ustep)
614 0 : CALL h5dclose_f(ustepSetID, hdfError)
615 :
616 0 : dims(:1)=(/ifftd/)
617 0 : dimsInt=dims
618 0 : CALL h5screate_simple_f(1,dims(:1),ufftSpaceID,hdfError)
619 0 : CALL h5dcreate_f(groupID, "ufft", H5T_NATIVE_DOUBLE, ufftSpaceID, ufftSetID, hdfError)
620 0 : CALL h5sclose_f(ufftSpaceID,hdfError)
621 0 : CALL io_write_real1(ufftSetID,(/1/),dimsInt(:1),"ufft",stars%ufft)
622 0 : CALL h5dclose_f(ufftSetID, hdfError)
623 :
624 0 : CALL h5gclose_f(groupID, hdfError)
625 :
626 : END SUBROUTINE writeStepfunctionHDF
627 :
628 0 : SUBROUTINE readStepfunctionHDF(fileID, stepfunctionIndex, stars)
629 : use m_types_stars
630 : INTEGER(HID_T), INTENT(IN) :: fileID
631 : INTEGER, INTENT(IN) :: stepfunctionIndex
632 : TYPE(t_stars), INTENT(INOUT) :: stars
633 :
634 : INTEGER :: starsIndex, ng3Temp, ifftd, ifftdStars
635 : INTEGER :: structureIndex
636 :
637 : INTEGER(HID_T) :: groupID
638 : INTEGER :: hdfError
639 : INTEGER :: dimsInt(7)
640 : CHARACTER(LEN=30) :: groupName
641 : LOGICAL :: l_exist
642 :
643 : INTEGER(HID_T) :: ustepSetID
644 : INTEGER(HID_T) :: ufftSetID
645 :
646 0 : WRITE(groupname,'(a,i0)') '/stepfunction-', stepfunctionIndex
647 :
648 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
649 :
650 0 : IF (.NOT.l_exist) THEN
651 0 : CALL juDFT_error('stepfunction entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readStepfunctionHDF")
652 : END IF
653 :
654 0 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
655 :
656 0 : ifftdStars = 27*stars%mx1*stars%mx2*stars%mx3
657 :
658 0 : CALL io_read_attint0(groupID,'starsIndex',starsIndex)
659 0 : CALL io_read_attint0(groupID,'structureIndex',structureIndex)
660 0 : CALL io_read_attint0(groupID,'ng3',ng3Temp)
661 0 : CALL io_read_attint0(groupID,'ifftd',ifftd)
662 :
663 0 : IF((ng3Temp.NE.stars%ng3).OR.(ifftd.NE.ifftdStars)) THEN
664 0 : WRITE(*,'(a,i7,a,i7)') 'ng3 (stepfunction): ', ng3Temp, ' ng3 (stars) :', stars%ng3
665 0 : WRITE(*,'(a,i7,a,i7)') 'ifftd (stepfunction): ', ifftd, ' ifftd (stars) :', ifftdStars
666 0 : CALL juDFT_error('stepfunction entry '//TRIM(ADJUSTL(groupName))//' does not fit to stars.' ,calledby ="readStepfunctionHDF")
667 : END IF
668 :
669 0 : IF(ALLOCATED(stars%ustep)) DEALLOCATE(stars%ustep)
670 0 : IF(ALLOCATED(stars%ufft)) DEALLOCATE(stars%ufft)
671 :
672 0 : ALLOCATE(stars%ustep(stars%ng3))
673 0 : ALLOCATE(stars%ufft(0:ifftd-1))
674 :
675 0 : dimsInt(:2)=(/2,ng3Temp/)
676 0 : CALL h5dopen_f(groupID, 'ustep', ustepSetID, hdfError)
677 0 : CALL io_read_complex1(ustepSetID,(/-1,1/),dimsInt(:2),"ustep",stars%ustep)
678 0 : CALL h5dclose_f(ustepSetID, hdfError)
679 :
680 0 : dimsInt(:1)=(/ifftd/)
681 0 : CALL h5dopen_f(groupID, 'ufft', ufftSetID, hdfError)
682 0 : CALL io_read_real1(ufftSetID,(/1/),dimsInt(:1),"ufft",stars%ufft(0:ifftd-1))
683 0 : CALL h5dclose_f(ufftSetID, hdfError)
684 :
685 0 : CALL h5gclose_f(groupID, hdfError)
686 :
687 0 : END SUBROUTINE readStepfunctionHDF
688 :
689 0 : SUBROUTINE peekStepfunctionHDF(fileID, stepfunctionIndex, starsIndex, structureIndex)
690 :
691 : INTEGER(HID_T), INTENT(IN) :: fileID
692 : INTEGER, INTENT(IN) :: stepfunctionIndex
693 : INTEGER, INTENT(OUT) :: starsIndex, structureIndex
694 :
695 : INTEGER(HID_T) :: groupID
696 : INTEGER :: hdfError
697 : CHARACTER(LEN=30) :: groupName
698 : LOGICAL :: l_exist
699 :
700 0 : WRITE(groupname,'(a,i0)') '/stepfunction-', stepfunctionIndex
701 :
702 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
703 :
704 0 : IF (.NOT.l_exist) THEN
705 0 : CALL juDFT_error('stepfunction entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readStepfunctionHDF")
706 : END IF
707 :
708 0 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
709 0 : CALL io_read_attint0(groupID,'starsIndex',starsIndex)
710 0 : CALL io_read_attint0(groupID,'structureIndex',structureIndex)
711 0 : CALL h5gclose_f(groupID, hdfError)
712 :
713 0 : END SUBROUTINE peekStepfunctionHDF
714 :
715 1173 : SUBROUTINE writeLatharmsHDF(fileID, latharmsIndex, structureIndex, latharms, l_CheckBroyd)
716 : use m_types_sphhar
717 : INTEGER(HID_T), INTENT(IN) :: fileID
718 : INTEGER, INTENT(IN) :: latharmsIndex, structureIndex
719 : TYPE(t_sphhar), INTENT(IN) :: latharms
720 : LOGICAL, INTENT(IN) :: l_CheckBroyd
721 :
722 : INTEGER :: hdfError
723 : INTEGER(HID_T) :: groupID
724 : INTEGER(HID_T) :: nlhSpaceID, nlhSetID
725 : INTEGER(HID_T) :: llhSpaceID, llhSetID
726 : INTEGER(HID_T) :: nmemSpaceID, nmemSetID
727 : INTEGER(HID_T) :: mlhSpaceID, mlhSetID
728 : INTEGER(HID_T) :: clnuSpaceID, clnuSetID
729 : CHARACTER(LEN=30) :: groupName
730 : INTEGER(HSIZE_T) :: dims(7)
731 : INTEGER :: dimsInt(7)
732 : LOGICAL :: l_exist
733 :
734 69 : WRITE(groupname,'(a,i0)') '/latharms-', latharmsIndex
735 :
736 69 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
737 :
738 69 : IF (l_exist) THEN
739 0 : CALL juDFT_error('latharms entry '//TRIM(ADJUSTL(groupName))//' already exists.' ,calledby ="writeLatharmsHDF")
740 : END IF
741 :
742 69 : INQUIRE(FILE='broyd',EXIST=l_exist)
743 69 : IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist)
744 69 : IF (l_exist.AND.l_CheckBroyd) CALL juDFT_warn('Lattice harmonics change but broyden files detected!')
745 :
746 69 : CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
747 :
748 69 : CALL io_write_attint0(groupID,'structureIndex',structureIndex)
749 69 : CALL io_write_attint0(groupID,'ntypsd',latharms%ntypsd)
750 69 : CALL io_write_attint0(groupID,'memd',latharms%memd)
751 69 : CALL io_write_attint0(groupID,'nlhd',latharms%nlhd)
752 :
753 138 : dims(:1)=(/latharms%ntypsd/)
754 552 : dimsInt = dims
755 69 : CALL h5screate_simple_f(1,dims(:1),nlhSpaceID,hdfError)
756 69 : CALL h5dcreate_f(groupID, "nlh", H5T_NATIVE_INTEGER, nlhSpaceID, nlhSetID, hdfError)
757 69 : CALL h5sclose_f(nlhSpaceID,hdfError)
758 69 : CALL io_write_integer1(nlhSetID,(/1/),dimsInt(:1),"nlh",latharms%nlh)
759 69 : CALL h5dclose_f(nlhSetID, hdfError)
760 :
761 207 : dims(:2)=(/latharms%nlhd+1,latharms%ntypsd/)
762 552 : dimsInt = dims
763 69 : CALL h5screate_simple_f(2,dims(:2),llhSpaceID,hdfError)
764 69 : CALL h5dcreate_f(groupID, "llh", H5T_NATIVE_INTEGER, llhSpaceID, llhSetID, hdfError)
765 69 : CALL h5sclose_f(llhSpaceID,hdfError)
766 69 : CALL io_write_integer2(llhSetID,(/1,1/),dimsInt(:2),"llh",latharms%llh)
767 69 : CALL h5dclose_f(llhSetID, hdfError)
768 :
769 207 : dims(:2)=(/latharms%nlhd+1,latharms%ntypsd/)
770 552 : dimsInt = dims
771 69 : CALL h5screate_simple_f(2,dims(:2),nmemSpaceID,hdfError)
772 69 : CALL h5dcreate_f(groupID, "nmem", H5T_NATIVE_INTEGER, nmemSpaceID, nmemSetID, hdfError)
773 69 : CALL h5sclose_f(nmemSpaceID,hdfError)
774 69 : CALL io_write_integer2(nmemSetID,(/1,1/),dimsInt(:2),"nmem",latharms%nmem)
775 69 : CALL h5dclose_f(nmemSetID, hdfError)
776 :
777 276 : dims(:3)=(/latharms%memd,latharms%nlhd+1,latharms%ntypsd/)
778 552 : dimsInt = dims
779 69 : CALL h5screate_simple_f(3,dims(:3),mlhSpaceID,hdfError)
780 69 : CALL h5dcreate_f(groupID, "mlh", H5T_NATIVE_INTEGER, mlhSpaceID, mlhSetID, hdfError)
781 69 : CALL h5sclose_f(mlhSpaceID,hdfError)
782 69 : CALL io_write_integer3(mlhSetID,(/1,1,1/),dimsInt(:3),"mlh",latharms%mlh)
783 69 : CALL h5dclose_f(mlhSetID, hdfError)
784 :
785 345 : dims(:4)=(/2,latharms%memd,latharms%nlhd+1,latharms%ntypsd/)
786 552 : dimsInt = dims
787 69 : CALL h5screate_simple_f(4,dims(:4),clnuSpaceID,hdfError)
788 69 : CALL h5dcreate_f(groupID, "clnu", H5T_NATIVE_DOUBLE, clnuSpaceID, clnuSetID, hdfError)
789 69 : CALL h5sclose_f(clnuSpaceID,hdfError)
790 69 : CALL io_write_complex3(clnuSetID,(/-1,1,1,1/),dimsInt(:4),"clnu",latharms%clnu)
791 69 : CALL h5dclose_f(clnuSetID, hdfError)
792 :
793 69 : CALL h5gclose_f(groupID, hdfError)
794 :
795 69 : END SUBROUTINE writeLatharmsHDF
796 :
797 418 : SUBROUTINE readLatharmsHDF(fileID, latharmsIndex, latharms)
798 : use m_types_sphhar
799 : INTEGER(HID_T), INTENT(IN) :: fileID
800 : INTEGER, INTENT(IN) :: latharmsIndex
801 : TYPE(t_sphhar), INTENT(INOUT) :: latharms
802 :
803 : INTEGER(HID_T) :: nlhSetID, llhSetID, nmemSetID
804 : INTEGER(HID_T) :: mlhSetID, clnuSetID, groupID
805 : CHARACTER(LEN=30) :: groupName
806 : INTEGER :: hdfError
807 : INTEGER :: dimsInt(7)
808 : LOGICAL :: l_exist
809 :
810 418 : WRITE(groupname,'(a,i0)') '/latharms-', latharmsIndex
811 :
812 418 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
813 :
814 418 : IF (.NOT.l_exist) THEN
815 0 : CALL juDFT_error('latharms entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readLatharmsHDF")
816 : END IF
817 :
818 418 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
819 :
820 418 : CALL io_read_attint0(groupID,'ntypsd',latharms%ntypsd)
821 418 : CALL io_read_attint0(groupID,'memd',latharms%memd)
822 418 : CALL io_read_attint0(groupID,'nlhd',latharms%nlhd)
823 :
824 418 : IF(ALLOCATED(latharms%nlh)) DEALLOCATE(latharms%nlh)
825 418 : IF(ALLOCATED(latharms%llh)) DEALLOCATE(latharms%llh)
826 418 : IF(ALLOCATED(latharms%nmem)) DEALLOCATE(latharms%nmem)
827 418 : IF(ALLOCATED(latharms%mlh)) DEALLOCATE(latharms%mlh)
828 418 : IF(ALLOCATED(latharms%clnu)) DEALLOCATE(latharms%clnu)
829 :
830 2090 : ALLOCATE(latharms%clnu(latharms%memd,0:latharms%nlhd,latharms%ntypsd))
831 1672 : ALLOCATE(latharms%llh(0:latharms%nlhd,latharms%ntypsd))
832 2090 : ALLOCATE(latharms%mlh(latharms%memd,0:latharms%nlhd,latharms%ntypsd))
833 2090 : ALLOCATE(latharms%nlh(latharms%ntypsd),latharms%nmem(0:latharms%nlhd,latharms%ntypsd))
834 :
835 836 : dimsInt(:1)=(/latharms%ntypsd/)
836 418 : CALL h5dopen_f(groupID, 'nlh', nlhSetID, hdfError)
837 418 : CALL io_read_integer1(nlhSetID,(/1/),dimsInt(:1),"nlh",latharms%nlh)
838 418 : CALL h5dclose_f(nlhSetID, hdfError)
839 :
840 1254 : dimsInt(:2)=(/latharms%nlhd+1,latharms%ntypsd/)
841 418 : CALL h5dopen_f(groupID, 'llh', llhSetID, hdfError)
842 418 : CALL io_read_integer2(llhSetID,(/1,1/),dimsInt(:2),"llh",latharms%llh)
843 418 : CALL h5dclose_f(llhSetID, hdfError)
844 :
845 1254 : dimsInt(:2)=(/latharms%nlhd+1,latharms%ntypsd/)
846 418 : CALL h5dopen_f(groupID, 'nmem', nmemSetID, hdfError)
847 418 : CALL io_read_integer2(nmemSetID,(/1,1/),dimsInt(:2),"nmem",latharms%nmem)
848 418 : CALL h5dclose_f(nmemSetID, hdfError)
849 :
850 1672 : dimsInt(:3)=(/latharms%memd,latharms%nlhd+1,latharms%ntypsd/)
851 418 : CALL h5dopen_f(groupID, 'mlh', mlhSetID, hdfError)
852 418 : CALL io_read_integer3(mlhSetID,(/1,1,1/),dimsInt(:3),"mlh",latharms%mlh)
853 418 : CALL h5dclose_f(mlhSetID, hdfError)
854 :
855 2090 : dimsInt(:4)=(/2,latharms%memd,latharms%nlhd+1,latharms%ntypsd/)
856 418 : CALL h5dopen_f(groupID, 'clnu', clnuSetID, hdfError)
857 418 : CALL io_read_complex3(clnuSetID,(/-1,1,1,1/),dimsInt(:4),"clnu",latharms%clnu)
858 418 : CALL h5dclose_f(clnuSetID, hdfError)
859 :
860 418 : CALL h5gclose_f(groupID, hdfError)
861 :
862 4180 : END SUBROUTINE readLatharmsHDF
863 :
864 836 : SUBROUTINE peekLatharmsHDF(fileID, latharmsIndex, structureIndex)
865 :
866 : INTEGER(HID_T), INTENT(IN) :: fileID
867 : INTEGER, INTENT(IN) :: latharmsIndex
868 : INTEGER, INTENT(OUT) :: structureIndex
869 :
870 : INTEGER(HID_T) :: groupID
871 : INTEGER :: hdfError
872 : CHARACTER(LEN=30) :: groupName
873 : LOGICAL :: l_exist
874 :
875 418 : WRITE(groupname,'(a,i0)') '/latharms-', latharmsIndex
876 :
877 418 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
878 :
879 418 : IF (.NOT.l_exist) THEN
880 0 : CALL juDFT_error('latharms entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readLatharmsHDF")
881 : END IF
882 :
883 418 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
884 418 : CALL io_read_attint0(groupID,'structureIndex',structureIndex)
885 418 : CALL h5gclose_f(groupID, hdfError)
886 :
887 418 : END SUBROUTINE peekLatharmsHDF
888 :
889 3864 : SUBROUTINE writeStructureHDF(fileID, input, atoms, cell, vacuum, sym, structureIndex, l_CheckBroyd)
890 : use m_types_input
891 : use m_types_atoms
892 : use m_types_cell
893 : use m_types_vacuum
894 :
895 : use m_types_sym
896 :
897 : INTEGER(HID_T), INTENT(IN) :: fileID
898 : INTEGER, INTENT(IN) :: structureIndex
899 : TYPE(t_input),INTENT(IN) :: input
900 : TYPE(t_atoms), INTENT(IN) :: atoms
901 : TYPE(t_cell), INTENT(IN) :: cell
902 : TYPE(t_vacuum), INTENT(IN) :: vacuum
903 :
904 : TYPE(t_sym),INTENT(IN) :: sym
905 : LOGICAL, INTENT(IN) :: l_CheckBroyd
906 :
907 : INTEGER(HID_T) :: groupID
908 : INTEGER :: hdfError, i
909 : INTEGER :: iPair, i_v, iOtherAtom ! for LDA+V
910 : CHARACTER(LEN=30) :: groupName
911 : INTEGER(HSIZE_T) :: dims(7)
912 : INTEGER :: dimsInt(7)
913 : LOGICAL :: l_exist
914 :
915 : !LDA+U arrays (start)
916 69 : INTEGER :: ldau_AtomType(MAX(1,atoms%n_u+atoms%n_hia))
917 69 : INTEGER :: ldau_l(MAX(1,atoms%n_u+atoms%n_hia))
918 69 : INTEGER :: ldau_l_amf(MAX(1,atoms%n_u+atoms%n_hia)) ! 1 = true, 0 = false
919 69 : REAL :: ldau_U(MAX(1,atoms%n_u+atoms%n_hia))
920 69 : REAL :: ldau_J(MAX(1,atoms%n_u+atoms%n_hia))
921 : !LDA+U arrays (end)
922 :
923 : !LDA+V arrays (start)
924 69 : INTEGER :: ldav_AtomIndex(MAX(1,atoms%n_v))
925 69 : INTEGER :: ldav_thisAtomL(MAX(1,atoms%n_v))
926 69 : INTEGER :: ldav_otherAtomL(MAX(1,atoms%n_v))
927 69 : INTEGER :: ldav_numOtherAtoms(MAX(1,atoms%n_v))
928 69 : INTEGER :: ldav_otherAtomIndices(MAX(1,atoms%n_vPairs))
929 69 : REAL :: ldav_V(MAX(1,atoms%n_v))
930 69 : REAL :: ldav_atomShifts(3,MAX(1,atoms%n_vPairs))
931 : !LDA+V arrays (end)
932 :
933 : !LDA+OP arrays (start)
934 69 : INTEGER :: ldaopc_atomType(MAX(1,atoms%n_opc))
935 69 : INTEGER :: ldaopc_l(MAX(1,atoms%n_opc))
936 69 : INTEGER :: ldaopc_n(MAX(1,atoms%n_opc)) ! 1 = true, 0 = false
937 : !LDA+OP arrays (end)
938 :
939 : INTEGER(HID_T) :: amatSpaceID, amatSetID
940 : INTEGER(HID_T) :: nzSpaceID, nzSetID
941 : INTEGER(HID_T) :: neqSpaceID, neqSetID
942 : INTEGER(HID_T) :: jriSpaceID, jriSetID
943 : INTEGER(HID_T) :: lmaxSpaceID, lmaxSetID
944 : INTEGER(HID_T) :: ngoprSpaceID, ngoprSetID
945 : INTEGER(HID_T) :: ntypsySpaceID, ntypsySetID
946 : INTEGER(HID_T) :: nlhtypSpaceID, nlhtypSetID
947 : INTEGER(HID_T) :: invsatSpaceID, invsatSetID
948 : INTEGER(HID_T) :: rmtSpaceID, rmtSetID
949 : INTEGER(HID_T) :: dxSpaceID, dxSetID
950 : INTEGER(HID_T) :: volmtsSpaceID, volmtsSetID
951 : INTEGER(HID_T) :: rmshSpaceID, rmshSetID
952 : INTEGER(HID_T) :: zatomSpaceID, zatomSetID
953 : INTEGER(HID_T) :: posSpaceID, posSetID
954 : INTEGER(HID_T) :: taualSpaceID, taualSetID
955 : INTEGER(HID_T) :: mrotSpaceID, mrotSetID
956 : INTEGER(HID_T) :: tauSpaceID, tauSetID
957 :
958 : !LDA+U IDs (start)
959 : INTEGER(HID_T) :: ldau_AtomTypeSpaceID, ldau_AtomTypeSetID
960 : INTEGER(HID_T) :: ldau_lSpaceID, ldau_lSetID
961 : INTEGER(HID_T) :: ldau_l_amfSpaceID, ldau_l_amfSetID
962 : INTEGER(HID_T) :: ldau_USpaceID, ldau_USetID
963 : INTEGER(HID_T) :: ldau_JSpaceID, ldau_JSetID
964 : !LDA+U IDs (end)
965 :
966 : !LDA+V IDs (start)
967 : INTEGER(HID_T) :: ldav_AtomIndexSpaceID, ldav_AtomIndexSetID
968 : INTEGER(HID_T) :: ldav_thisAtomLSpaceID, ldav_thisAtomLSetID
969 : INTEGER(HID_T) :: ldav_otherAtomLSpaceID, ldav_otherAtomLSetID
970 : INTEGER(HID_T) :: ldav_numOtherAtomsSpaceID, ldav_numOtherAtomsSetID
971 : INTEGER(HID_T) :: ldav_otherAtomIndicesSpaceID, ldav_otherAtomIndicesSetID
972 : INTEGER(HID_T) :: ldav_VSpaceID, ldav_VSetID
973 : INTEGER(HID_T) :: ldav_atomShiftsSpaceID, ldav_atomShiftsSetID
974 : !LDA+V IDs (end)
975 :
976 : !LDA+OP IDs (start)
977 : INTEGER(HID_T) :: ldaopc_AtomTypeSpaceID, ldaopc_AtomTypeSetID
978 : INTEGER(HID_T) :: ldaopc_lSpaceID, ldaopc_lSetID
979 : INTEGER(HID_T) :: ldaopc_nSpaceID, ldaopc_nSetID
980 : !LDA+OP IDs (end)
981 :
982 69 : WRITE(groupname,'(a,i0)') '/structure-', structureIndex
983 :
984 69 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
985 :
986 69 : IF (l_exist) THEN
987 0 : CALL juDFT_error('structure entry '//TRIM(ADJUSTL(groupName))//' already exists.' ,calledby ="writeStructureHDF")
988 : END IF
989 :
990 69 : INQUIRE(FILE='broyd',EXIST=l_exist)
991 69 : IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist)
992 69 : IF (l_exist.AND.l_CheckBroyd) CALL juDFT_warn('Structure / parameter change but broyden files detected!')
993 :
994 69 : CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
995 :
996 69 : CALL io_write_attlog0(groupID,'l_film',input%film)
997 :
998 69 : CALL io_write_attreal0(groupID,'omtil',cell%omtil)
999 69 : CALL io_write_attreal0(groupID,'area',cell%area)
1000 69 : CALL io_write_attreal0(groupID,'z1',cell%z1)
1001 69 : CALL io_write_attreal0(groupID,'vol',cell%vol)
1002 69 : CALL io_write_attreal0(groupID,'volint',cell%volint)
1003 :
1004 69 : CALL io_write_attint0(groupID,'ntype',atoms%ntype)
1005 69 : CALL io_write_attint0(groupID,'nat',atoms%nat)
1006 69 : CALL io_write_attint0(groupID,'lmaxd',atoms%lmaxd)
1007 69 : CALL io_write_attint0(groupID,'jmtd',atoms%jmtd)
1008 69 : CALL io_write_attint0(groupID,'n_u',atoms%n_u+atoms%n_hia)
1009 69 : CALL io_write_attint0(groupID,'n_v',atoms%n_v)
1010 69 : CALL io_write_attint0(groupID,'n_vPairs',atoms%n_vPairs)
1011 69 : CALL io_write_attint0(groupID,'n_opc',atoms%n_opc)
1012 69 : CALL io_write_attlog0(groupID,'ldau_spinoffd',input%ldauSpinoffd)
1013 :
1014 69 : CALL io_write_attint0(groupID,'nmz',vacuum%nmz)
1015 69 : CALL io_write_attint0(groupID,'nmzd',vacuum%nmzd)
1016 69 : CALL io_write_attint0(groupID,'nmzxy',vacuum%nmzxy)
1017 69 : CALL io_write_attint0(groupID,'nmzxyd',vacuum%nmzxyd)
1018 : !CALL io_write_attint0(groupID,'layerd',banddos%layers)
1019 : !CALL io_write_attint0(groupID,'layers',banddos%layers)
1020 69 : CALL io_write_attint0(groupID,'nvac',vacuum%nvac)
1021 69 : CALL io_write_attint0(groupID,'nvacd',vacuum%nvacd)
1022 : !CALL io_write_attint0(groupID,'nstars',banddos%nstars)
1023 : !CALL io_write_attint0(groupID,'nstm',vacuum%nstm)
1024 69 : CALL io_write_attreal0(groupID,'delz',vacuum%delz)
1025 69 : CALL io_write_attreal0(groupID,'dvac',vacuum%dvac)
1026 :
1027 : ! IO of od_nq2 has been moved to stars IO
1028 : ! CALL io_write_attint0(groupID,'od_nq2' %odi%nq2)
1029 :
1030 69 : CALL io_write_attlog0(groupID,'invs2',sym%invs2)
1031 69 : CALL io_write_attlog0(groupID,'invs',sym%invs)
1032 69 : CALL io_write_attint0(groupID,'nop',sym%nop)
1033 69 : CALL io_write_attint0(groupID,'nop2',sym%nop2)
1034 :
1035 207 : dims(:2)=(/3,3/)
1036 552 : dimsInt = dims
1037 69 : CALL h5screate_simple_f(2,dims(:2),amatSpaceID,hdfError)
1038 69 : CALL h5dcreate_f(groupID, "amat", H5T_NATIVE_DOUBLE, amatSpaceID, amatSetID, hdfError)
1039 69 : CALL h5sclose_f(amatSpaceID,hdfError)
1040 69 : CALL io_write_real2(amatSetID,(/1,1/),dimsInt(:2),"amat",cell%amat)
1041 69 : CALL h5dclose_f(amatSetID, hdfError)
1042 :
1043 138 : dims(:1)=(/atoms%ntype/)
1044 552 : dimsInt = dims
1045 69 : CALL h5screate_simple_f(1,dims(:1),nzSpaceID,hdfError)
1046 69 : CALL h5dcreate_f(groupID, "nz", H5T_NATIVE_INTEGER, nzSpaceID, nzSetID, hdfError)
1047 69 : CALL h5sclose_f(nzSpaceID,hdfError)
1048 69 : CALL io_write_integer1(nzSetID,(/1/),dimsInt(:1),"nz",atoms%nz)
1049 69 : CALL h5dclose_f(nzSetID, hdfError)
1050 :
1051 138 : dims(:1)=(/atoms%ntype/)
1052 552 : dimsInt = dims
1053 69 : CALL h5screate_simple_f(1,dims(:1),neqSpaceID,hdfError)
1054 69 : CALL h5dcreate_f(groupID, "neq", H5T_NATIVE_INTEGER, neqSpaceID, neqSetID, hdfError)
1055 69 : CALL h5sclose_f(neqSpaceID,hdfError)
1056 69 : CALL io_write_integer1(neqSetID,(/1/),dimsInt(:1),"neq",atoms%neq)
1057 69 : CALL h5dclose_f(neqSetID, hdfError)
1058 :
1059 138 : dims(:1)=(/atoms%ntype/)
1060 552 : dimsInt = dims
1061 69 : CALL h5screate_simple_f(1,dims(:1),jriSpaceID,hdfError)
1062 69 : CALL h5dcreate_f(groupID, "jri", H5T_NATIVE_INTEGER, jriSpaceID, jriSetID, hdfError)
1063 69 : CALL h5sclose_f(jriSpaceID,hdfError)
1064 69 : CALL io_write_integer1(jriSetID,(/1/),dimsInt(:1),"jri",atoms%jri)
1065 69 : CALL h5dclose_f(jriSetID, hdfError)
1066 :
1067 138 : dims(:1)=(/atoms%ntype/)
1068 552 : dimsInt = dims
1069 69 : CALL h5screate_simple_f(1,dims(:1),lmaxSpaceID,hdfError)
1070 69 : CALL h5dcreate_f(groupID, "lmax", H5T_NATIVE_INTEGER, lmaxSpaceID, lmaxSetID, hdfError)
1071 69 : CALL h5sclose_f(lmaxSpaceID,hdfError)
1072 69 : CALL io_write_integer1(lmaxSetID,(/1/),dimsInt(:1),"lmax",atoms%lmax)
1073 69 : CALL h5dclose_f(lmaxSetID, hdfError)
1074 :
1075 138 : dims(:1)=(/atoms%nat/)
1076 552 : dimsInt = dims
1077 69 : CALL h5screate_simple_f(1,dims(:1),ngoprSpaceID,hdfError)
1078 69 : CALL h5dcreate_f(groupID, "ngopr", H5T_NATIVE_INTEGER, ngoprSpaceID, ngoprSetID, hdfError)
1079 69 : CALL h5sclose_f(ngoprSpaceID,hdfError)
1080 69 : CALL io_write_integer1(ngoprSetID,(/1/),dimsInt(:1),"ngopr",sym%ngopr)
1081 69 : CALL h5dclose_f(ngoprSetID, hdfError)
1082 :
1083 138 : dims(:1)=(/atoms%nat/)
1084 552 : dimsInt = dims
1085 69 : CALL h5screate_simple_f(1,dims(:1),ntypsySpaceID,hdfError)
1086 69 : CALL h5dcreate_f(groupID, "ntypsy", H5T_NATIVE_INTEGER, ntypsySpaceID, ntypsySetID, hdfError)
1087 69 : CALL h5sclose_f(ntypsySpaceID,hdfError)
1088 69 : CALL io_write_integer1(ntypsySetID,(/1/),dimsInt(:1),"ntypsy",sym%ntypsy)
1089 69 : CALL h5dclose_f(ntypsySetID, hdfError)
1090 :
1091 138 : dims(:1)=(/atoms%ntype/)
1092 552 : dimsInt = dims
1093 69 : CALL h5screate_simple_f(1,dims(:1),nlhtypSpaceID,hdfError)
1094 69 : CALL h5dcreate_f(groupID, "nlhtyp", H5T_NATIVE_INTEGER, nlhtypSpaceID, nlhtypSetID, hdfError)
1095 69 : CALL h5sclose_f(nlhtypSpaceID,hdfError)
1096 69 : CALL io_write_integer1(nlhtypSetID,(/1/),dimsInt(:1),"nlhtyp",atoms%nlhtyp)
1097 69 : CALL h5dclose_f(nlhtypSetID, hdfError)
1098 :
1099 138 : dims(:1)=(/atoms%nat/)
1100 552 : dimsInt = dims
1101 69 : CALL h5screate_simple_f(1,dims(:1),invsatSpaceID,hdfError)
1102 69 : CALL h5dcreate_f(groupID, "invsat", H5T_NATIVE_INTEGER, invsatSpaceID, invsatSetID, hdfError)
1103 69 : CALL h5sclose_f(invsatSpaceID,hdfError)
1104 69 : CALL io_write_integer1(invsatSetID,(/1/),dimsInt(:1),"invsat",sym%invsat)
1105 69 : CALL h5dclose_f(invsatSetID, hdfError)
1106 :
1107 138 : dims(:1)=(/atoms%ntype/)
1108 552 : dimsInt = dims
1109 69 : CALL h5screate_simple_f(1,dims(:1),rmtSpaceID,hdfError)
1110 69 : CALL h5dcreate_f(groupID, "rmt", H5T_NATIVE_DOUBLE, rmtSpaceID, rmtSetID, hdfError)
1111 69 : CALL h5sclose_f(rmtSpaceID,hdfError)
1112 69 : CALL io_write_real1(rmtSetID,(/1/),dimsInt(:1),"rmt",atoms%rmt)
1113 69 : CALL h5dclose_f(rmtSetID, hdfError)
1114 :
1115 138 : dims(:1)=(/atoms%ntype/)
1116 552 : dimsInt = dims
1117 69 : CALL h5screate_simple_f(1,dims(:1),dxSpaceID,hdfError)
1118 69 : CALL h5dcreate_f(groupID, "dx", H5T_NATIVE_DOUBLE, dxSpaceID, dxSetID, hdfError)
1119 69 : CALL h5sclose_f(dxSpaceID,hdfError)
1120 69 : CALL io_write_real1(dxSetID,(/1/),dimsInt(:1),"dx",atoms%dx)
1121 69 : CALL h5dclose_f(dxSetID, hdfError)
1122 :
1123 138 : dims(:1)=(/atoms%ntype/)
1124 552 : dimsInt = dims
1125 69 : CALL h5screate_simple_f(1,dims(:1),volmtsSpaceID,hdfError)
1126 69 : CALL h5dcreate_f(groupID, "volmts", H5T_NATIVE_DOUBLE, volmtsSpaceID, volmtsSetID, hdfError)
1127 69 : CALL h5sclose_f(volmtsSpaceID,hdfError)
1128 69 : CALL io_write_real1(volmtsSetID,(/1/),dimsInt(:1),"volmts",atoms%volmts)
1129 69 : CALL h5dclose_f(volmtsSetID, hdfError)
1130 :
1131 207 : dims(:2)=(/atoms%jmtd,atoms%ntype/)
1132 552 : dimsInt = dims
1133 69 : CALL h5screate_simple_f(2,dims(:2),rmshSpaceID,hdfError)
1134 69 : CALL h5dcreate_f(groupID, "rmsh", H5T_NATIVE_DOUBLE, rmshSpaceID, rmshSetID, hdfError)
1135 69 : CALL h5sclose_f(rmshSpaceID,hdfError)
1136 69 : CALL io_write_real2(rmshSetID,(/1,1/),dimsInt(:2),"rmsh",atoms%rmsh)
1137 69 : CALL h5dclose_f(rmshSetID, hdfError)
1138 :
1139 138 : dims(:1)=(/atoms%ntype/)
1140 552 : dimsInt = dims
1141 69 : CALL h5screate_simple_f(1,dims(:1),zatomSpaceID,hdfError)
1142 69 : CALL h5dcreate_f(groupID, "zatom", H5T_NATIVE_DOUBLE, zatomSpaceID, zatomSetID, hdfError)
1143 69 : CALL h5sclose_f(zatomSpaceID,hdfError)
1144 69 : CALL io_write_real1(zatomSetID,(/1/),dimsInt(:1),"zatom",atoms%zatom)
1145 69 : CALL h5dclose_f(zatomSetID, hdfError)
1146 :
1147 207 : dims(:2)=(/3,atoms%nat/)
1148 552 : dimsInt = dims
1149 69 : CALL h5screate_simple_f(2,dims(:2),posSpaceID,hdfError)
1150 69 : CALL h5dcreate_f(groupID, "pos", H5T_NATIVE_DOUBLE, posSpaceID, posSetID, hdfError)
1151 69 : CALL h5sclose_f(posSpaceID,hdfError)
1152 69 : CALL io_write_real2(posSetID,(/1,1/),dimsInt(:2),"pos",atoms%pos)
1153 69 : CALL h5dclose_f(posSetID, hdfError)
1154 :
1155 207 : dims(:2)=(/3,atoms%nat/)
1156 552 : dimsInt = dims
1157 69 : CALL h5screate_simple_f(2,dims(:2),taualSpaceID,hdfError)
1158 69 : CALL h5dcreate_f(groupID, "taual", H5T_NATIVE_DOUBLE, taualSpaceID, taualSetID, hdfError)
1159 69 : CALL h5sclose_f(taualSpaceID,hdfError)
1160 69 : CALL io_write_real2(taualSetID,(/1,1/),dimsInt(:2),"taual",atoms%taual)
1161 69 : CALL h5dclose_f(taualSetID, hdfError)
1162 :
1163 276 : dims(:3)=(/3,3,sym%nop/)
1164 552 : dimsInt = dims
1165 69 : CALL h5screate_simple_f(3,dims(:3),mrotSpaceID,hdfError)
1166 69 : CALL h5dcreate_f(groupID, "mrot", H5T_NATIVE_INTEGER, mrotSpaceID, mrotSetID, hdfError)
1167 69 : CALL h5sclose_f(mrotSpaceID,hdfError)
1168 69 : CALL io_write_integer3(mrotSetID,(/1,1,1/),dimsInt(:3),"mrot",sym%mrot)
1169 69 : CALL h5dclose_f(mrotSetID, hdfError)
1170 :
1171 207 : dims(:2)=(/3,sym%nop/)
1172 552 : dimsInt = dims
1173 69 : CALL h5screate_simple_f(2,dims(:2),tauSpaceID,hdfError)
1174 69 : CALL h5dcreate_f(groupID, "tau", H5T_NATIVE_DOUBLE, tauSpaceID, tauSetID, hdfError)
1175 69 : CALL h5sclose_f(tauSpaceID,hdfError)
1176 69 : CALL io_write_real2(tauSetID,(/1,1/),dimsInt(:2),"tau",sym%tau)
1177 69 : CALL h5dclose_f(tauSetID, hdfError)
1178 :
1179 : !LDA+U data (start)
1180 69 : IF(atoms%n_u+atoms%n_hia.GT.0) THEN
1181 14 : ldau_l_amf = 0
1182 14 : DO i = 1, atoms%n_u+atoms%n_hia
1183 9 : ldau_AtomType(i) = atoms%lda_u(i)%atomType
1184 9 : ldau_l(i) = atoms%lda_u(i)%l
1185 9 : ldau_U(i) = atoms%lda_u(i)%u
1186 9 : ldau_J(i) = atoms%lda_u(i)%j
1187 14 : IF(atoms%lda_u(i)%l_amf) ldau_l_amf(i) = 1
1188 : END DO
1189 :
1190 10 : dims(:1)=(/atoms%n_u+atoms%n_hia/)
1191 40 : dimsInt = dims
1192 5 : CALL h5screate_simple_f(1,dims(:1),ldau_AtomTypeSpaceID,hdfError)
1193 5 : CALL h5dcreate_f(groupID, "ldau_AtomType", H5T_NATIVE_INTEGER, ldau_AtomTypeSpaceID, ldau_AtomTypeSetID, hdfError)
1194 5 : CALL h5sclose_f(ldau_AtomTypeSpaceID,hdfError)
1195 5 : CALL io_write_integer1(ldau_AtomTypeSetID,(/1/),dimsInt(:1),"ldau_AtomType",ldau_AtomType(:atoms%n_u+atoms%n_hia))
1196 5 : CALL h5dclose_f(ldau_AtomTypeSetID, hdfError)
1197 :
1198 10 : dims(:1)=(/atoms%n_u+atoms%n_hia/)
1199 40 : dimsInt = dims
1200 5 : CALL h5screate_simple_f(1,dims(:1),ldau_lSpaceID,hdfError)
1201 5 : CALL h5dcreate_f(groupID, "ldau_l", H5T_NATIVE_INTEGER, ldau_lSpaceID, ldau_lSetID, hdfError)
1202 5 : CALL h5sclose_f(ldau_lSpaceID,hdfError)
1203 5 : CALL io_write_integer1(ldau_lSetID,(/1/),dimsInt(:1),"ldau_l",ldau_l(:atoms%n_u+atoms%n_hia))
1204 5 : CALL h5dclose_f(ldau_lSetID, hdfError)
1205 :
1206 10 : dims(:1)=(/atoms%n_u+atoms%n_hia/)
1207 40 : dimsInt = dims
1208 5 : CALL h5screate_simple_f(1,dims(:1),ldau_l_amfSpaceID,hdfError)
1209 5 : CALL h5dcreate_f(groupID, "ldau_l_amf", H5T_NATIVE_INTEGER, ldau_l_amfSpaceID, ldau_l_amfSetID, hdfError)
1210 5 : CALL h5sclose_f(ldau_l_amfSpaceID,hdfError)
1211 5 : CALL io_write_integer1(ldau_l_amfSetID,(/1/),dimsInt(:1),"ldau_l_amf",ldau_l_amf(:atoms%n_u+atoms%n_hia))
1212 5 : CALL h5dclose_f(ldau_l_amfSetID, hdfError)
1213 :
1214 10 : dims(:1)=(/atoms%n_u+atoms%n_hia/)
1215 40 : dimsInt = dims
1216 5 : CALL h5screate_simple_f(1,dims(:1),ldau_USpaceID,hdfError)
1217 5 : CALL h5dcreate_f(groupID, "ldau_U", H5T_NATIVE_DOUBLE, ldau_USpaceID, ldau_USetID, hdfError)
1218 5 : CALL h5sclose_f(ldau_USpaceID,hdfError)
1219 5 : CALL io_write_real1(ldau_USetID,(/1/),dimsInt(:1),"ldau_U",ldau_U(:atoms%n_u+atoms%n_hia))
1220 5 : CALL h5dclose_f(ldau_USetID, hdfError)
1221 :
1222 10 : dims(:1)=(/atoms%n_u+atoms%n_hia/)
1223 40 : dimsInt = dims
1224 5 : CALL h5screate_simple_f(1,dims(:1),ldau_JSpaceID,hdfError)
1225 5 : CALL h5dcreate_f(groupID, "ldau_J", H5T_NATIVE_DOUBLE, ldau_JSpaceID, ldau_JSetID, hdfError)
1226 5 : CALL h5sclose_f(ldau_JSpaceID,hdfError)
1227 5 : CALL io_write_real1(ldau_JSetID,(/1/),dimsInt(:1),"ldau_J",ldau_J(:atoms%n_u+atoms%n_hia))
1228 5 : CALL h5dclose_f(ldau_JSetID, hdfError)
1229 : END IF
1230 : !LDA+U data (end)
1231 :
1232 : !LDA+V data (start)
1233 69 : IF(atoms%n_v.GT.0) THEN
1234 : iPair = 0
1235 0 : DO i_v = 1, atoms%n_v
1236 0 : ldav_atomIndex(i_v) = atoms%lda_v(i_v)%atomIndex
1237 0 : ldav_thisAtomL(i_v) = atoms%lda_v(i_v)%thisAtomL
1238 0 : ldav_otherAtomL(i_v) = atoms%lda_v(i_v)%otherAtomL
1239 0 : ldav_numOtherAtoms(i_v) = atoms%lda_v(i_v)%numOtherAtoms
1240 0 : ldav_V(i_v) = atoms%lda_v(i_v)%V
1241 0 : DO iOtherAtom = 1, atoms%lda_v(i_v)%numOtherAtoms
1242 0 : iPair = iPair + 1
1243 0 : ldav_otherAtomIndices(iPair) = atoms%lda_v(i_v)%otherAtomIndices(iOtherAtom)
1244 0 : ldav_atomShifts(:,iPair) = atoms%lda_v(i_v)%atomShifts(:,iOtherAtom)
1245 : END DO
1246 : END DO
1247 :
1248 0 : dims(:1)=(/atoms%n_v/)
1249 0 : dimsInt = dims
1250 0 : CALL h5screate_simple_f(1,dims(:1),ldav_AtomIndexSpaceID,hdfError)
1251 0 : CALL h5dcreate_f(groupID, "ldav_AtomIndex", H5T_NATIVE_INTEGER, ldav_AtomIndexSpaceID, ldav_AtomIndexSetID, hdfError)
1252 0 : CALL h5sclose_f(ldav_AtomIndexSpaceID,hdfError)
1253 0 : CALL io_write_integer1(ldav_AtomIndexSetID,(/1/),dimsInt(:1),"ldav_AtomIndex",ldav_atomIndex(:atoms%n_v))
1254 0 : CALL h5dclose_f(ldav_AtomIndexSetID, hdfError)
1255 :
1256 0 : dims(:1)=(/atoms%n_v/)
1257 0 : dimsInt = dims
1258 0 : CALL h5screate_simple_f(1,dims(:1),ldav_thisAtomLSpaceID,hdfError)
1259 0 : CALL h5dcreate_f(groupID, "ldav_thisAtomL", H5T_NATIVE_INTEGER, ldav_thisAtomLSpaceID, ldav_thisAtomLSetID, hdfError)
1260 0 : CALL h5sclose_f(ldav_thisAtomLSpaceID,hdfError)
1261 0 : CALL io_write_integer1(ldav_thisAtomLSetID,(/1/),dimsInt(:1),"ldav_thisAtomL",ldav_thisAtomL(:atoms%n_v))
1262 0 : CALL h5dclose_f(ldav_thisAtomLSetID, hdfError)
1263 :
1264 0 : dims(:1)=(/atoms%n_v/)
1265 0 : dimsInt = dims
1266 0 : CALL h5screate_simple_f(1,dims(:1),ldav_otherAtomLSpaceID,hdfError)
1267 0 : CALL h5dcreate_f(groupID, "ldav_otherAtomL", H5T_NATIVE_INTEGER, ldav_otherAtomLSpaceID, ldav_otherAtomLSetID, hdfError)
1268 0 : CALL h5sclose_f(ldav_otherAtomLSpaceID,hdfError)
1269 0 : CALL io_write_integer1(ldav_otherAtomLSetID,(/1/),dimsInt(:1),"ldav_otherAtomL",ldav_otherAtomL(:atoms%n_v))
1270 0 : CALL h5dclose_f(ldav_otherAtomLSetID, hdfError)
1271 :
1272 0 : dims(:1)=(/atoms%n_v/)
1273 0 : dimsInt = dims
1274 0 : CALL h5screate_simple_f(1,dims(:1),ldav_numOtherAtomsSpaceID,hdfError)
1275 0 : CALL h5dcreate_f(groupID, "ldav_numOtherAtoms", H5T_NATIVE_INTEGER, ldav_numOtherAtomsSpaceID, ldav_numOtherAtomsSetID, hdfError)
1276 0 : CALL h5sclose_f(ldav_numOtherAtomsSpaceID,hdfError)
1277 0 : CALL io_write_integer1(ldav_numOtherAtomsSetID,(/1/),dimsInt(:1),"ldav_numOtherAtoms",ldav_numOtherAtoms(:atoms%n_v))
1278 0 : CALL h5dclose_f(ldav_numOtherAtomsSetID, hdfError)
1279 :
1280 0 : dims(:1)=(/atoms%n_v/)
1281 0 : dimsInt = dims
1282 0 : CALL h5screate_simple_f(1,dims(:1),ldav_VSpaceID,hdfError)
1283 0 : CALL h5dcreate_f(groupID, "ldav_V", H5T_NATIVE_DOUBLE, ldav_VSpaceID, ldav_VSetID, hdfError)
1284 0 : CALL h5sclose_f(ldav_VSpaceID,hdfError)
1285 0 : CALL io_write_real1(ldav_VSetID,(/1/),dimsInt(:1),"ldav_V",ldav_V(:atoms%n_v))
1286 0 : CALL h5dclose_f(ldav_VSetID, hdfError)
1287 :
1288 0 : dims(:1)=(/atoms%n_vPairs/)
1289 0 : dimsInt = dims
1290 0 : CALL h5screate_simple_f(1,dims(:1),ldav_otherAtomIndicesSpaceID,hdfError)
1291 0 : CALL h5dcreate_f(groupID, "ldav_otherAtomIndices", H5T_NATIVE_INTEGER, ldav_otherAtomIndicesSpaceID, ldav_otherAtomIndicesSetID, hdfError)
1292 0 : CALL h5sclose_f(ldav_otherAtomIndicesSpaceID,hdfError)
1293 0 : CALL io_write_integer1(ldav_otherAtomIndicesSetID,(/1/),dimsInt(:1),"ldav_otherAtomIndices",ldav_otherAtomIndices(:atoms%n_vPairs))
1294 0 : CALL h5dclose_f(ldav_otherAtomIndicesSetID, hdfError)
1295 :
1296 0 : dims(:2)=(/3,atoms%n_vPairs/)
1297 0 : dimsInt = dims
1298 0 : CALL h5screate_simple_f(2,dims(:2),ldav_atomShiftsSpaceID,hdfError)
1299 0 : CALL h5dcreate_f(groupID, "ldav_atomShifts", H5T_NATIVE_DOUBLE, ldav_atomShiftsSpaceID, ldav_atomShiftsSetID, hdfError)
1300 0 : CALL h5sclose_f(ldav_atomShiftsSpaceID,hdfError)
1301 0 : CALL io_write_real2(ldav_atomShiftsSetID,(/1,1/),dimsInt(:2),"ldav_atomShifts",ldav_atomShifts(:,:atoms%n_vPairs))
1302 0 : CALL h5dclose_f(ldav_atomShiftsSetID, hdfError)
1303 : END IF
1304 : !LDA+V data (end)
1305 :
1306 : !LDA+OP data (start)
1307 69 : IF(atoms%n_opc.GT.0) THEN
1308 3 : DO i = 1, atoms%n_opc
1309 2 : ldaopc_AtomType(i) = atoms%lda_opc(i)%atomType
1310 2 : ldaopc_l(i) = atoms%lda_opc(i)%l
1311 3 : ldaopc_n(i) = atoms%lda_opc(i)%n
1312 : END DO
1313 :
1314 2 : dims(:1)=(/atoms%n_opc/)
1315 8 : dimsInt = dims
1316 1 : CALL h5screate_simple_f(1,dims(:1),ldaopc_AtomTypeSpaceID,hdfError)
1317 1 : CALL h5dcreate_f(groupID, "ldaopc_AtomType", H5T_NATIVE_INTEGER, ldaopc_AtomTypeSpaceID, ldaopc_AtomTypeSetID, hdfError)
1318 1 : CALL h5sclose_f(ldaopc_AtomTypeSpaceID,hdfError)
1319 1 : CALL io_write_integer1(ldaopc_AtomTypeSetID,(/1/),dimsInt(:1),"ldaopc_AtomType",ldaopc_AtomType(:atoms%n_opc))
1320 1 : CALL h5dclose_f(ldaopc_AtomTypeSetID, hdfError)
1321 :
1322 2 : dims(:1)=(/atoms%n_opc/)
1323 8 : dimsInt = dims
1324 1 : CALL h5screate_simple_f(1,dims(:1),ldaopc_lSpaceID,hdfError)
1325 1 : CALL h5dcreate_f(groupID, "ldaopc_l", H5T_NATIVE_INTEGER, ldaopc_lSpaceID, ldaopc_lSetID, hdfError)
1326 1 : CALL h5sclose_f(ldaopc_lSpaceID,hdfError)
1327 1 : CALL io_write_integer1(ldaopc_lSetID,(/1/),dimsInt(:1),"ldaopc_l",ldaopc_l(:atoms%n_opc))
1328 1 : CALL h5dclose_f(ldaopc_lSetID, hdfError)
1329 :
1330 2 : dims(:1)=(/atoms%n_opc/)
1331 8 : dimsInt = dims
1332 1 : CALL h5screate_simple_f(1,dims(:1),ldaopc_nSpaceID,hdfError)
1333 1 : CALL h5dcreate_f(groupID, "ldaopc_n", H5T_NATIVE_INTEGER, ldaopc_nSpaceID, ldaopc_nSetID, hdfError)
1334 1 : CALL h5sclose_f(ldaopc_nSpaceID,hdfError)
1335 1 : CALL io_write_integer1(ldaopc_nSetID,(/1/),dimsInt(:1),"ldaopc_n",ldaopc_n(:atoms%n_opc))
1336 1 : CALL h5dclose_f(ldaopc_nSetID, hdfError)
1337 : END IF
1338 : !LDA+OP data (end)
1339 :
1340 69 : CALL h5gclose_f(groupID, hdfError)
1341 :
1342 69 : END SUBROUTINE writeStructureHDF
1343 :
1344 507 : SUBROUTINE readStructureHDF(fileID, input, atoms, cell, vacuum, sym,structureIndex)
1345 : use m_types_input
1346 : use m_types_atoms
1347 : use m_types_cell
1348 : use m_types_vacuum
1349 :
1350 : use m_types_sym
1351 :
1352 : INTEGER(HID_T), INTENT(IN) :: fileID
1353 : INTEGER, INTENT(IN) :: structureIndex
1354 : TYPE(t_input),INTENT(INOUT) :: input
1355 : TYPE(t_atoms), INTENT(INOUT) :: atoms
1356 : TYPE(t_cell), INTENT(INOUT) :: cell
1357 : TYPE(t_vacuum), INTENT(INOUT) :: vacuum
1358 :
1359 : TYPE(t_sym),INTENT(INOUT) :: sym
1360 :
1361 : INTEGER(HID_T) :: groupID, generalGroupID
1362 : INTEGER :: hdfError, fileFormatVersion, i
1363 : INTEGER :: i_v, iPair, iOtherAtom
1364 : CHARACTER(LEN=30) :: groupName
1365 : INTEGER :: dimsInt(7)
1366 : LOGICAL :: l_exist
1367 :
1368 : !LDA+U arrays (start)
1369 507 : INTEGER, ALLOCATABLE :: ldau_AtomType(:)
1370 507 : INTEGER, ALLOCATABLE :: ldau_l(:)
1371 507 : INTEGER, ALLOCATABLE :: ldau_l_amf(:) ! 1 = true, 0 = false
1372 507 : REAL, ALLOCATABLE :: ldau_U(:)
1373 507 : REAL, ALLOCATABLE :: ldau_J(:)
1374 : !LDA+U arrays (end)
1375 :
1376 : !LDA+V arrays (start)
1377 507 : INTEGER, ALLOCATABLE :: ldav_AtomIndex(:)
1378 507 : INTEGER, ALLOCATABLE :: ldav_thisAtomL(:)
1379 507 : INTEGER, ALLOCATABLE :: ldav_otherAtomL(:)
1380 507 : INTEGER, ALLOCATABLE :: ldav_numOtherAtoms(:)
1381 507 : INTEGER, ALLOCATABLE :: ldav_otherAtomIndices(:)
1382 507 : REAL, ALLOCATABLE :: ldav_atomShifts(:,:)
1383 507 : REAL, ALLOCATABLE :: ldav_V(:)
1384 : !LDA+V arrays (end)
1385 :
1386 : !LDA+OP arrays (start)
1387 507 : INTEGER, ALLOCATABLE :: ldaopc_AtomType(:)
1388 507 : INTEGER, ALLOCATABLE :: ldaopc_l(:)
1389 507 : INTEGER, ALLOCATABLE :: ldaopc_n(:)
1390 : !LDA+OP arrays (end)
1391 :
1392 : INTEGER(HID_T) :: amatSetID
1393 : INTEGER(HID_T) :: nzSetID
1394 : INTEGER(HID_T) :: neqSetID
1395 : INTEGER(HID_T) :: jriSetID
1396 : INTEGER(HID_T) :: lmaxSetID
1397 : INTEGER(HID_T) :: ngoprSetID
1398 : INTEGER(HID_T) :: ntypsySetID
1399 : INTEGER(HID_T) :: nlhtypSetID
1400 : INTEGER(HID_T) :: invsatSetID
1401 : INTEGER(HID_T) :: rmtSetID
1402 : INTEGER(HID_T) :: dxSetID
1403 : INTEGER(HID_T) :: volmtsSetID
1404 : INTEGER(HID_T) :: rmshSetID
1405 : INTEGER(HID_T) :: zatomSetID
1406 : INTEGER(HID_T) :: posSetID
1407 : INTEGER(HID_T) :: taualSetID
1408 : INTEGER(HID_T) :: mrotSetID
1409 : INTEGER(HID_T) :: tauSetID
1410 :
1411 : !LDA+U IDs (start)
1412 : INTEGER(HID_T) :: ldau_AtomTypeSetID
1413 : INTEGER(HID_T) :: ldau_lSetID
1414 : INTEGER(HID_T) :: ldau_l_amfSetID
1415 : INTEGER(HID_T) :: ldau_USetID
1416 : INTEGER(HID_T) :: ldau_JSetID
1417 : !LDA+U IDs (end)
1418 :
1419 : !LDA+V IDs (start)
1420 : INTEGER(HID_T) :: ldav_AtomIndexSetID
1421 : INTEGER(HID_T) :: ldav_thisAtomLSetID
1422 : INTEGER(HID_T) :: ldav_otherAtomLSetID
1423 : INTEGER(HID_T) :: ldav_numOtherAtomsSetID
1424 : INTEGER(HID_T) :: ldav_otherAtomIndicesSetID
1425 : INTEGER(HID_T) :: ldav_VSetID
1426 : INTEGER(HID_T) :: ldav_atomShiftsSetID
1427 : !LDA+V IDs (end)
1428 :
1429 : !LDA+OP IDs (start)
1430 : INTEGER(HID_T) :: ldaopc_AtomTypeSetID
1431 : INTEGER(HID_T) :: ldaopc_lSetID
1432 : INTEGER(HID_T) :: ldaopc_nSetID
1433 : !LDA+OP IDs (end)
1434 :
1435 507 : CALL h5gopen_f(fileID, '/general', generalGroupID, hdfError)
1436 : ! read in file format version from the header '/general'
1437 507 : CALL io_read_attint0(generalGroupID,'fileFormatVersion',fileFormatVersion)
1438 507 : CALL h5gclose_f(generalGroupID,hdfError)
1439 :
1440 507 : WRITE(groupname,'(a,i0)') '/structure-', structureIndex
1441 :
1442 507 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
1443 :
1444 507 : IF (.NOT.l_exist) THEN
1445 0 : CALL juDFT_error('structure entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readStructureHDF")
1446 : END IF
1447 :
1448 507 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
1449 :
1450 507 : CALL io_read_attlog0(groupID,'l_film',input%film)
1451 :
1452 507 : CALL io_read_attreal0(groupID,'omtil',cell%omtil)
1453 507 : CALL io_read_attreal0(groupID,'area',cell%area)
1454 507 : CALL io_read_attreal0(groupID,'z1',cell%z1)
1455 507 : CALL io_read_attreal0(groupID,'vol',cell%vol)
1456 507 : CALL io_read_attreal0(groupID,'volint',cell%volint)
1457 :
1458 507 : CALL io_read_attint0(groupID,'ntype',atoms%ntype)
1459 507 : CALL io_read_attint0(groupID,'nat',atoms%nat)
1460 507 : CALL io_read_attint0(groupID,'lmaxd',atoms%lmaxd)
1461 507 : CALL io_read_attint0(groupID,'jmtd',atoms%jmtd)
1462 :
1463 507 : CALL io_read_attint0(groupID,'nmz',vacuum%nmz)
1464 507 : CALL io_read_attint0(groupID,'nmzd',vacuum%nmzd)
1465 507 : CALL io_read_attint0(groupID,'nmzxy',vacuum%nmzxy)
1466 507 : CALL io_read_attint0(groupID,'nmzxyd',vacuum%nmzxyd)
1467 : !CALL io_read_attint0(groupID,'layerd',banddos%layers)
1468 : !CALL io_read_attint0(groupID,'layers',banddos%layers)
1469 507 : CALL io_read_attint0(groupID,'nvac',vacuum%nvac)
1470 507 : CALL io_read_attint0(groupID,'nvacd',vacuum%nvacd)
1471 : !CALL io_read_attint0(groupID,'nstars',banddos%nstars)
1472 : !CALL io_read_attint0(groupID,'nstm',vacuum%nstm)
1473 507 : CALL io_read_attreal0(groupID,'delz',vacuum%delz)
1474 507 : CALL io_read_attreal0(groupID,'dvac',vacuum%dvac)
1475 :
1476 :
1477 507 : CALL io_read_attlog0(groupID,'invs2',sym%invs2)
1478 507 : CALL io_read_attlog0(groupID,'invs',sym%invs)
1479 507 : CALL io_read_attint0(groupID,'nop',sym%nop)
1480 507 : CALL io_read_attint0(groupID,'nop2',sym%nop2)
1481 :
1482 507 : IF(fileFormatVersion.GE.29) THEN
1483 507 : CALL io_read_attint0(groupID,'n_u',atoms%n_u)
1484 507 : IF(ALLOCATED(atoms%lda_u)) DEALLOCATE(atoms%lda_u)
1485 1645 : ALLOCATE(atoms%lda_u(atoms%n_u))
1486 : END IF
1487 :
1488 507 : IF(fileFormatVersion.GE.35) THEN
1489 507 : CALL io_read_attint0(groupID,'n_v',atoms%n_v)
1490 507 : CALL io_read_attint0(groupID,'n_vPairs',atoms%n_vPairs)
1491 507 : IF(ALLOCATED(atoms%lda_v)) DEALLOCATE(atoms%lda_v)
1492 1521 : ALLOCATE(atoms%lda_v(atoms%n_v))
1493 : END IF
1494 :
1495 507 : IF(fileFormatVersion.GE.34) THEN
1496 507 : CALL io_read_attint0(groupID,'n_opc',atoms%n_opc)
1497 507 : IF(ALLOCATED(atoms%lda_opc)) DEALLOCATE(atoms%lda_opc)
1498 1549 : ALLOCATE(atoms%lda_opc(atoms%n_opc))
1499 : END IF
1500 :
1501 507 : IF(io_attexists(groupID,'ldau_spinoffd')) THEN
1502 507 : CALL io_read_attlog0(groupID,'ldau_spinoffd',input%ldauSpinoffd)
1503 : END IF
1504 :
1505 507 : IF(ALLOCATED(atoms%nz)) DEALLOCATE(atoms%nz)
1506 507 : IF(ALLOCATED(atoms%neq)) DEALLOCATE(atoms%neq)
1507 507 : IF(ALLOCATED(atoms%jri)) DEALLOCATE(atoms%jri)
1508 507 : IF(ALLOCATED(atoms%lmax)) DEALLOCATE(atoms%lmax)
1509 507 : IF(ALLOCATED(sym%ngopr)) DEALLOCATE(sym%ngopr)
1510 507 : IF(ALLOCATED(sym%ntypsy)) DEALLOCATE(sym%ntypsy)
1511 507 : IF(ALLOCATED(atoms%nlhtyp)) DEALLOCATE(atoms%nlhtyp)
1512 507 : IF(ALLOCATED(sym%invsat)) DEALLOCATE(sym%invsat)
1513 507 : IF(ALLOCATED(atoms%rmt)) DEALLOCATE(atoms%rmt)
1514 507 : IF(ALLOCATED(atoms%dx)) DEALLOCATE(atoms%dx)
1515 507 : IF(ALLOCATED(atoms%volmts)) DEALLOCATE(atoms%volmts)
1516 507 : IF(ALLOCATED(atoms%rmsh)) DEALLOCATE(atoms%rmsh)
1517 507 : IF(ALLOCATED(atoms%zatom)) DEALLOCATE(atoms%zatom)
1518 507 : IF(ALLOCATED(atoms%pos)) DEALLOCATE(atoms%pos)
1519 507 : IF(ALLOCATED(atoms%taual)) DEALLOCATE(atoms%taual)
1520 507 : IF(ALLOCATED(sym%mrot)) DEALLOCATE(sym%mrot)
1521 507 : IF(ALLOCATED(sym%tau)) DEALLOCATE(sym%tau)
1522 :
1523 1521 : ALLOCATE(atoms%nz(atoms%ntype))
1524 1014 : ALLOCATE(atoms%neq(atoms%ntype))
1525 1014 : ALLOCATE(atoms%jri(atoms%ntype))
1526 1014 : ALLOCATE(atoms%lmax(atoms%ntype))
1527 1521 : ALLOCATE(sym%ngopr(atoms%nat))
1528 1014 : ALLOCATE(sym%ntypsy(atoms%nat))
1529 1014 : ALLOCATE(atoms%nlhtyp(atoms%ntype))
1530 1014 : ALLOCATE(sym%invsat(atoms%nat))
1531 1521 : ALLOCATE(atoms%rmt(atoms%ntype))
1532 1014 : ALLOCATE(atoms%dx(atoms%ntype))
1533 1014 : ALLOCATE(atoms%volmts(atoms%ntype))
1534 2028 : ALLOCATE(atoms%rmsh(atoms%jmtd,atoms%ntype))
1535 1014 : ALLOCATE(atoms%zatom(atoms%ntype))
1536 1521 : ALLOCATE(atoms%pos(3,atoms%nat))
1537 1014 : ALLOCATE(atoms%taual(3,atoms%nat))
1538 1521 : ALLOCATE(sym%mrot(3,3,sym%nop))
1539 1521 : ALLOCATE(sym%tau(3,sym%nop))
1540 :
1541 1521 : dimsInt(:2)=(/3,3/)
1542 507 : CALL h5dopen_f(groupID, 'amat', amatSetID, hdfError)
1543 507 : CALL io_read_real2(amatSetID,(/1,1/),dimsInt(:2),"amat",cell%amat)
1544 507 : CALL h5dclose_f(amatSetID, hdfError)
1545 :
1546 1014 : dimsInt(:1)=(/atoms%ntype/)
1547 507 : CALL h5dopen_f(groupID, 'nz', nzSetID, hdfError)
1548 507 : CALL io_read_integer1(nzSetID,(/1/),dimsInt(:1),"nz",atoms%nz)
1549 507 : CALL h5dclose_f(nzSetID, hdfError)
1550 :
1551 1014 : dimsInt(:1)=(/atoms%ntype/)
1552 507 : CALL h5dopen_f(groupID, 'neq', neqSetID, hdfError)
1553 507 : CALL io_read_integer1(neqSetID,(/1/),dimsInt(:1),"neq",atoms%neq)
1554 507 : CALL h5dclose_f(neqSetID, hdfError)
1555 :
1556 1014 : dimsInt(:1)=(/atoms%ntype/)
1557 507 : CALL h5dopen_f(groupID, 'jri', jriSetID, hdfError)
1558 507 : CALL io_read_integer1(jriSetID,(/1/),dimsInt(:1),"jri",atoms%jri)
1559 507 : CALL h5dclose_f(jriSetID, hdfError)
1560 :
1561 1014 : dimsInt(:1)=(/atoms%ntype/)
1562 507 : CALL h5dopen_f(groupID, 'lmax', lmaxSetID, hdfError)
1563 507 : CALL io_read_integer1(lmaxSetID,(/1/),dimsInt(:1),"lmax",atoms%lmax)
1564 507 : CALL h5dclose_f(lmaxSetID, hdfError)
1565 :
1566 1014 : dimsInt(:1)=(/atoms%nat/)
1567 507 : CALL h5dopen_f(groupID, 'ngopr', ngoprSetID, hdfError)
1568 507 : CALL io_read_integer1(ngoprSetID,(/1/),dimsInt(:1),"ngopr",sym%ngopr)
1569 507 : CALL h5dclose_f(ngoprSetID, hdfError)
1570 :
1571 1014 : dimsInt(:1)=(/atoms%nat/)
1572 507 : CALL h5dopen_f(groupID, 'ntypsy', ntypsySetID, hdfError)
1573 507 : CALL io_read_integer1(ntypsySetID,(/1/),dimsInt(:1),"ntypsy",sym%ntypsy)
1574 507 : CALL h5dclose_f(ntypsySetID, hdfError)
1575 :
1576 1014 : dimsInt(:1)=(/atoms%ntype/)
1577 507 : CALL h5dopen_f(groupID, 'nlhtyp', nlhtypSetID, hdfError)
1578 507 : CALL io_read_integer1(nlhtypSetID,(/1/),dimsInt(:1),"nlhtyp",atoms%nlhtyp)
1579 507 : CALL h5dclose_f(nlhtypSetID, hdfError)
1580 :
1581 1014 : dimsInt(:1)=(/atoms%nat/)
1582 507 : CALL h5dopen_f(groupID, 'invsat', invsatSetID, hdfError)
1583 507 : CALL io_read_integer1(invsatSetID,(/1/),dimsInt(:1),"invsat",sym%invsat)
1584 507 : CALL h5dclose_f(invsatSetID, hdfError)
1585 :
1586 1014 : dimsInt(:1)=(/atoms%ntype/)
1587 507 : CALL h5dopen_f(groupID, 'rmt', rmtSetID, hdfError)
1588 507 : CALL io_read_real1(rmtSetID,(/1/),dimsInt(:1),"rmt",atoms%rmt)
1589 507 : CALL h5dclose_f(rmtSetID, hdfError)
1590 :
1591 1014 : dimsInt(:1)=(/atoms%ntype/)
1592 507 : CALL h5dopen_f(groupID, 'dx', dxSetID, hdfError)
1593 507 : CALL io_read_real1(dxSetID,(/1/),dimsInt(:1),"dx",atoms%dx)
1594 507 : CALL h5dclose_f(dxSetID, hdfError)
1595 :
1596 1014 : dimsInt(:1)=(/atoms%ntype/)
1597 507 : CALL h5dopen_f(groupID, 'volmts', volmtsSetID, hdfError)
1598 507 : CALL io_read_real1(volmtsSetID,(/1/),dimsInt(:1),"volmts",atoms%volmts)
1599 507 : CALL h5dclose_f(volmtsSetID, hdfError)
1600 :
1601 1521 : dimsInt(:2)=(/atoms%jmtd,atoms%ntype/)
1602 507 : CALL h5dopen_f(groupID, 'rmsh', rmshSetID, hdfError)
1603 507 : CALL io_read_real2(rmshSetID,(/1,1/),dimsInt(:2),"rmsh",atoms%rmsh)
1604 507 : CALL h5dclose_f(rmshSetID, hdfError)
1605 :
1606 1014 : dimsInt(:1)=(/atoms%ntype/)
1607 507 : CALL h5dopen_f(groupID, 'zatom', zatomSetID, hdfError)
1608 507 : CALL io_read_real1(zatomSetID,(/1/),dimsInt(:1),"zatom",atoms%zatom)
1609 507 : CALL h5dclose_f(zatomSetID, hdfError)
1610 :
1611 1521 : dimsInt(:2)=(/3,atoms%nat/)
1612 507 : CALL h5dopen_f(groupID, 'pos', posSetID, hdfError)
1613 507 : CALL io_read_real2(posSetID,(/1,1/),dimsInt(:2),"pos",atoms%pos)
1614 507 : CALL h5dclose_f(posSetID, hdfError)
1615 :
1616 1521 : dimsInt(:2)=(/3,atoms%nat/)
1617 507 : CALL h5dopen_f(groupID, 'taual', taualSetID, hdfError)
1618 507 : CALL io_read_real2(taualSetID,(/1,1/),dimsInt(:2),"taual",atoms%taual)
1619 507 : CALL h5dclose_f(taualSetID, hdfError)
1620 :
1621 2028 : dimsInt(:3) = (/3,3,sym%nop/)
1622 507 : CALL h5dopen_f(groupID, 'mrot', mrotSetID, hdfError)
1623 507 : CALL io_read_integer3(mrotSetID,(/1,1,1/),dimsInt(:3),"mrot",sym%mrot)
1624 507 : CALL h5dclose_f(mrotSetID, hdfError)
1625 :
1626 1521 : dimsInt(:2) = (/3,sym%nop/)
1627 507 : CALL h5dopen_f(groupID, 'tau', tauSetID, hdfError)
1628 507 : CALL io_read_real2(tauSetID,(/1,1/),dimsInt(:2),"tau",sym%tau)
1629 507 : CALL h5dclose_f(tauSetID, hdfError)
1630 :
1631 : !LDA+U data (start)
1632 507 : IF((fileFormatVersion.GE.29).AND.(atoms%n_u.GT.0)) THEN
1633 235 : ALLOCATE(ldau_AtomType(atoms%n_u), ldau_l(atoms%n_u), ldau_l_amf(atoms%n_u))
1634 188 : ALLOCATE(ldau_U(atoms%n_u), ldau_J(atoms%n_u))
1635 :
1636 94 : dimsInt(:1)=(/atoms%n_u/)
1637 47 : CALL h5dopen_f(groupID, 'ldau_AtomType', ldau_AtomTypeSetID, hdfError)
1638 47 : CALL io_read_integer1(ldau_AtomTypeSetID,(/1/),dimsInt(:1),"ldau_AtomType",ldau_AtomType)
1639 47 : CALL h5dclose_f(ldau_AtomTypeSetID, hdfError)
1640 :
1641 94 : dimsInt(:1)=(/atoms%n_u/)
1642 47 : CALL h5dopen_f(groupID, 'ldau_l', ldau_lSetID, hdfError)
1643 47 : CALL io_read_integer1(ldau_lSetID,(/1/),dimsInt(:1),"ldau_l",ldau_l)
1644 47 : CALL h5dclose_f(ldau_lSetID, hdfError)
1645 :
1646 94 : dimsInt(:1)=(/atoms%n_u/)
1647 47 : CALL h5dopen_f(groupID, 'ldau_l_amf', ldau_l_amfSetID, hdfError)
1648 47 : CALL io_read_integer1(ldau_l_amfSetID,(/1/),dimsInt(:1),"ldau_l_amf",ldau_l_amf)
1649 47 : CALL h5dclose_f(ldau_l_amfSetID, hdfError)
1650 :
1651 94 : dimsInt(:1)=(/atoms%n_u/)
1652 47 : CALL h5dopen_f(groupID, 'ldau_U', ldau_USetID, hdfError)
1653 47 : CALL io_read_real1(ldau_USetID,(/1/),dimsInt(:1),"ldau_U",ldau_U)
1654 47 : CALL h5dclose_f(ldau_USetID, hdfError)
1655 :
1656 94 : dimsInt(:1)=(/atoms%n_u/)
1657 47 : CALL h5dopen_f(groupID, 'ldau_J', ldau_JSetID, hdfError)
1658 47 : CALL io_read_real1(ldau_JSetID,(/1/),dimsInt(:1),"ldau_J",ldau_J)
1659 47 : CALL h5dclose_f(ldau_JSetID, hdfError)
1660 :
1661 171 : DO i = 1, atoms%n_u
1662 124 : atoms%lda_u(i)%atomType = ldau_AtomType(i)
1663 124 : atoms%lda_u(i)%l = ldau_l(i)
1664 124 : atoms%lda_u(i)%u = ldau_U(i)
1665 124 : atoms%lda_u(i)%j = ldau_J(i)
1666 124 : atoms%lda_u(i)%l_amf = .FALSE.
1667 171 : IF(ldau_l_amf(i).EQ.1) atoms%lda_u(i)%l_amf = .TRUE.
1668 : END DO
1669 517 : DEALLOCATE(ldau_AtomType,ldau_l,ldau_U,ldau_J,ldau_l_amf)
1670 : END IF
1671 : !LDA+U data (end)
1672 :
1673 : !LDA+V data (start)
1674 507 : IF((fileFormatVersion.GE.35).AND.(atoms%n_v.GT.0)) THEN
1675 0 : ALLOCATE(ldav_AtomIndex(atoms%n_v),ldav_thisAtomL(atoms%n_v),ldav_otherAtomL(atoms%n_v),ldav_V(atoms%n_v),ldav_numOtherAtoms(atoms%n_v))
1676 0 : ALLOCATE(ldav_otherAtomIndices(atoms%n_vPairs),ldav_atomShifts(3,atoms%n_vPairs))
1677 :
1678 0 : dimsInt(:1)=(/atoms%n_v/)
1679 0 : CALL h5dopen_f(groupID, 'ldav_AtomIndex', ldav_AtomIndexSetID, hdfError)
1680 0 : CALL io_read_integer1(ldav_AtomIndexSetID,(/1/),dimsInt(:1),"ldav_AtomIndex",ldav_AtomIndex)
1681 0 : CALL h5dclose_f(ldav_AtomIndexSetID, hdfError)
1682 :
1683 0 : dimsInt(:1)=(/atoms%n_v/)
1684 0 : CALL h5dopen_f(groupID, 'ldav_thisAtomL', ldav_thisAtomLSetID, hdfError)
1685 0 : CALL io_read_integer1(ldav_thisAtomLSetID,(/1/),dimsInt(:1),"ldav_thisAtomL",ldav_thisAtomL)
1686 0 : CALL h5dclose_f(ldav_thisAtomLSetID, hdfError)
1687 :
1688 0 : dimsInt(:1)=(/atoms%n_v/)
1689 0 : CALL h5dopen_f(groupID, 'ldav_otherAtomL', ldav_otherAtomLSetID, hdfError)
1690 0 : CALL io_read_integer1(ldav_otherAtomLSetID,(/1/),dimsInt(:1),"ldav_otherAtomL",ldav_otherAtomL)
1691 0 : CALL h5dclose_f(ldav_otherAtomLSetID, hdfError)
1692 :
1693 0 : dimsInt(:1)=(/atoms%n_v/)
1694 0 : CALL h5dopen_f(groupID, 'ldav_numOtherAtoms', ldav_numOtherAtomsSetID, hdfError)
1695 0 : CALL io_read_integer1(ldav_numOtherAtomsSetID,(/1/),dimsInt(:1),"ldav_numOtherAtoms",ldav_numOtherAtoms)
1696 0 : CALL h5dclose_f(ldav_numOtherAtomsSetID, hdfError)
1697 :
1698 0 : dimsInt(:1)=(/atoms%n_v/)
1699 0 : CALL h5dopen_f(groupID, 'ldav_V', ldav_VSetID, hdfError)
1700 0 : CALL io_read_real1(ldav_VSetID,(/1/),dimsInt(:1),"ldav_V",ldav_V)
1701 0 : CALL h5dclose_f(ldav_VSetID, hdfError)
1702 :
1703 0 : dimsInt(:1)=(/atoms%n_vPairs/)
1704 0 : CALL h5dopen_f(groupID, 'ldav_otherAtomIndices', ldav_otherAtomIndicesSetID, hdfError)
1705 0 : CALL io_read_integer1(ldav_otherAtomIndicesSetID,(/1/),dimsInt(:1),"ldav_otherAtomIndices",ldav_otherAtomIndices)
1706 0 : CALL h5dclose_f(ldav_otherAtomIndicesSetID, hdfError)
1707 :
1708 0 : dimsInt(:2) = (/3,atoms%n_vPairs/)
1709 0 : CALL h5dopen_f(groupID, 'ldav_atomShifts', ldav_atomShiftsSetID, hdfError)
1710 0 : CALL io_read_real2(ldav_atomShiftsSetID,(/1,1/),dimsInt(:2),"ldav_atomShifts",ldav_atomShifts)
1711 0 : CALL h5dclose_f(ldav_atomShiftsSetID, hdfError)
1712 :
1713 0 : iPair = 0
1714 0 : DO i_v = 1, atoms%n_v
1715 0 : atoms%lda_v(i_v)%atomIndex = ldav_AtomIndex(i_v)
1716 0 : atoms%lda_v(i_v)%thisAtomL = ldav_thisAtomL(i_v)
1717 0 : atoms%lda_v(i_v)%otherAtomL = ldav_otherAtomL(i_v)
1718 0 : atoms%lda_v(i_v)%numOtherAtoms = ldav_numOtherAtoms(i_v)
1719 0 : atoms%lda_v(i_v)%V = ldav_V(i_v)
1720 0 : ALLOCATE(atoms%lda_v(i_v)%otherAtomIndices(ldav_numOtherAtoms(i_v)))
1721 0 : ALLOCATE(atoms%lda_v(i_v)%atomShifts(3,ldav_numOtherAtoms(i_v)))
1722 0 : DO iOtherAtom = 1, atoms%lda_v(i_v)%numOtherAtoms
1723 0 : iPair = iPair + 1
1724 0 : atoms%lda_v(i_v)%otherAtomIndices(iOtherAtom) = ldav_otherAtomIndices(iPair)
1725 0 : atoms%lda_v(i_v)%atomShifts(:,iOtherAtom) = ldav_atomShifts(:,iPair)
1726 : END DO
1727 : END DO
1728 0 : DEALLOCATE(ldav_AtomIndex,ldav_thisAtomL,ldav_otherAtomL,ldav_V,ldav_otherAtomIndices,ldav_atomShifts,ldav_numOtherAtoms)
1729 : END IF
1730 : !LDA+V data (end)
1731 :
1732 : !LDA+OP data (start)
1733 507 : IF((fileFormatVersion.GE.34).AND.(atoms%n_opc.GT.0)) THEN
1734 70 : ALLOCATE(ldaopc_AtomType(atoms%n_opc), ldaopc_l(atoms%n_opc), ldaopc_n(atoms%n_opc))
1735 :
1736 28 : dimsInt(:1)=(/atoms%n_opc/)
1737 14 : CALL h5dopen_f(groupID, 'ldaopc_AtomType', ldaopc_AtomTypeSetID, hdfError)
1738 14 : CALL io_read_integer1(ldaopc_AtomTypeSetID,(/1/),dimsInt(:1),"ldaopc_AtomType",ldaopc_AtomType)
1739 14 : CALL h5dclose_f(ldaopc_AtomTypeSetID, hdfError)
1740 :
1741 28 : dimsInt(:1)=(/atoms%n_opc/)
1742 14 : CALL h5dopen_f(groupID, 'ldaopc_l', ldaopc_lSetID, hdfError)
1743 14 : CALL io_read_integer1(ldaopc_lSetID,(/1/),dimsInt(:1),"ldaopc_l",ldaopc_l)
1744 14 : CALL h5dclose_f(ldaopc_lSetID, hdfError)
1745 :
1746 28 : dimsInt(:1)=(/atoms%n_opc/)
1747 14 : CALL h5dopen_f(groupID, 'ldaopc_n', ldaopc_nSetID, hdfError)
1748 14 : CALL io_read_integer1(ldaopc_nSetID,(/1/),dimsInt(:1),"ldaopc_n",ldaopc_n)
1749 14 : CALL h5dclose_f(ldaopc_nSetID, hdfError)
1750 :
1751 42 : DO i = 1, atoms%n_opc
1752 28 : atoms%lda_opc(i)%atomType = ldaopc_AtomType(i)
1753 28 : atoms%lda_opc(i)%l = ldaopc_l(i)
1754 42 : atoms%lda_opc(i)%n = ldaopc_n(i)
1755 : END DO
1756 98 : DEALLOCATE(ldaopc_AtomType,ldaopc_l,ldaopc_n)
1757 : END IF
1758 : !LDA+U data (end)
1759 :
1760 507 : CALL h5gclose_f(groupID, hdfError)
1761 :
1762 19266 : END SUBROUTINE readStructureHDF
1763 :
1764 8279 : SUBROUTINE writeDensityHDF(input, fileID, archiveName, densityType, previousDensityIndex,&
1765 : starsIndex, latharmsIndex, structureIndex, stepfunctionIndex,&
1766 : date,time,distance,fermiEnergy,mmpmatDistance,occDistance,l_qfix,iter,den,denIm)
1767 : use m_types_input
1768 : use m_types_potden
1769 : TYPE(t_input), INTENT(IN) :: input
1770 : TYPE(t_potden), INTENT(IN) :: den
1771 : INTEGER(HID_T), INTENT(IN) :: fileID
1772 : INTEGER, INTENT(IN) :: densityType, previousDensityIndex
1773 : INTEGER, INTENT(IN) :: starsIndex, latharmsIndex, structureIndex
1774 : INTEGER, INTENT(IN) :: stepfunctionIndex
1775 : CHARACTER(LEN=*), INTENT(IN) :: archiveName
1776 :
1777 : INTEGER, INTENT (IN) :: date, time, iter
1778 : REAL, INTENT (IN) :: fermiEnergy, distance
1779 : REAL, INTENT (IN) :: mmpmatDistance, occDistance
1780 : LOGICAL, INTENT (IN) :: l_qfix
1781 :
1782 : TYPE(t_potden), OPTIONAL, INTENT(IN) :: denIm
1783 :
1784 : INTEGER :: i, iVac
1785 : INTEGER :: ntype,jmtd,nmzd,nmzxyd,nlhd,ng3,ng2
1786 : INTEGER :: nmz,nvac,od_nq2,nmzxy,n_u,n_opc
1787 : INTEGER :: n_v, n_vPairs
1788 : INTEGER :: hdfError, fileFormatVersion
1789 : LOGICAL :: l_film,l_exist,l_delete,l_spinoffd_ldau
1790 : INTEGER(HID_T) :: archiveID, groupID, generalGroupID
1791 : CHARACTER(LEN=30) :: groupName, densityTypeName
1792 : INTEGER(HSIZE_T) :: dims(7)
1793 : INTEGER :: dimsInt(7)
1794 : INTEGER :: starsIndexTemp, latharmsIndexTemp
1795 : INTEGER :: structureIndexTemp, stepfunctionIndexTemp
1796 : INTEGER :: jspinsTemp
1797 :
1798 : INTEGER(HID_T) :: frSpaceID, frSetID, frOffSetID, frOffSpaceID
1799 : INTEGER(HID_T) :: fpwSpaceID, fpwSetID
1800 : INTEGER(HID_T) :: fzSpaceID, fzSetID
1801 : INTEGER(HID_T) :: fzxySpaceID, fzxySetID
1802 : INTEGER(HID_T) :: fvacSpaceID, fvacSetID
1803 : INTEGER(HID_T) :: cdomSpaceID, cdomSetID
1804 : INTEGER(HID_T) :: cdomvzSpaceID, cdomvzSetID
1805 : INTEGER(HID_T) :: cdomvxySpaceID, cdomvxySetID
1806 : INTEGER(HID_T) :: cdomvacSpaceID, cdomvacSetID
1807 : INTEGER(HID_T) :: mmpMatSpaceID, mmpMatSetID
1808 : INTEGER(HID_T) :: nIJ_llp_mmpSpaceID, nIJ_llp_mmpSetID
1809 : INTEGER(HID_T) :: frImSpaceID, frImSetID, frOffImSetID, frOffImSpaceID, cdom12SpaceID, cdom12SetID
1810 :
1811 : COMPLEX, ALLOCATABLE :: cdomvz(:,:)
1812 :
1813 487 : CALL h5gopen_f(fileID, '/general', generalGroupID, hdfError)
1814 : ! read in file format version from the header '/general'
1815 487 : CALL io_read_attint0(generalGroupID,'fileFormatVersion',fileFormatVersion)
1816 487 : CALL h5gclose_f(generalGroupID,hdfError)
1817 :
1818 487 : WRITE(groupname,'(a,i0)') '/structure-', structureIndex
1819 487 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
1820 487 : IF(.NOT.l_exist) THEN
1821 0 : CALL juDFT_error("Structure entry "//TRIM(ADJUSTL(groupName))//" does not exist",calledby ="writeDensityHDF")
1822 : END IF
1823 487 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
1824 487 : CALL io_read_attlog0(groupID,'l_film',l_film)
1825 487 : CALL io_read_attint0(groupID,'ntype',ntype)
1826 487 : CALL io_read_attint0(groupID,'jmtd',jmtd)
1827 487 : CALL io_read_attint0(groupID,'nmzd',nmzd)
1828 487 : CALL io_read_attint0(groupID,'nmzxyd',nmzxyd)
1829 487 : CALL io_read_attint0(groupID,'nmzxy',nmzxy)
1830 487 : CALL io_read_attint0(groupID,'nmz',nmz)
1831 487 : CALL io_read_attint0(groupID,'nvac',nvac)
1832 :
1833 487 : n_u = 0
1834 487 : IF(fileFormatVersion.GE.29) THEN
1835 487 : CALL io_read_attint0(groupID,'n_u',n_u)
1836 487 : IF(fileFormatVersion.GE.34) THEN
1837 487 : CALL io_read_attint0(groupID,'n_opc',n_opc)
1838 487 : n_u = n_u + n_opc
1839 : ENDIF
1840 : END IF
1841 :
1842 487 : n_v = 0
1843 487 : n_vPairs = 0
1844 487 : IF(fileFormatVersion.GE.35) THEN
1845 487 : CALL io_read_attint0(groupID,'n_v',n_v)
1846 487 : CALL io_read_attint0(groupID,'n_vPairs',n_vPairs)
1847 : END IF
1848 :
1849 487 : l_spinoffd_ldau = .false.
1850 487 : IF(io_attexists(groupID,'ldau_spinoffd')) THEN
1851 487 : CALL io_read_attlog0(groupID,'ldau_spinoffd',l_spinoffd_ldau)
1852 : END IF
1853 :
1854 487 : CALL h5gclose_f(groupID, hdfError)
1855 :
1856 487 : WRITE(groupname,'(a,i0)') '/latharms-', latharmsIndex
1857 487 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
1858 487 : IF(.NOT.l_exist) THEN
1859 0 : CALL juDFT_error("Latharms entry "//TRIM(ADJUSTL(groupName))//" does not exist",calledby ="writeDensityHDF")
1860 : END IF
1861 487 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
1862 487 : CALL io_read_attint0(groupID,'nlhd',nlhd)
1863 487 : CALL h5gclose_f(groupID, hdfError)
1864 :
1865 487 : WRITE(groupname,'(a,i0)') '/stars-', starsIndex
1866 487 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
1867 487 : IF(.NOT.l_exist) THEN
1868 0 : CALL juDFT_error("Stars entry "//TRIM(ADJUSTL(groupName))//" does not exist",calledby ="writeDensityHDF")
1869 : END IF
1870 487 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
1871 487 : CALL io_read_attint0(groupID,'ng3',ng3)
1872 487 : CALL io_read_attint0(groupID,'ng2',ng2)
1873 487 : CALL h5gclose_f(groupID, hdfError)
1874 :
1875 487 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(archiveName)))
1876 :
1877 514 : SELECT CASE (densityType)
1878 : CASE(DENSITY_TYPE_FFN_IN_const)
1879 27 : densityTypeName = '/ffn_in'
1880 : CASE(DENSITY_TYPE_FFN_OUT_const)
1881 0 : densityTypeName = '/ffn_out'
1882 : CASE(DENSITY_TYPE_IN_const)
1883 359 : densityTypeName = '/in'
1884 : CASE(DENSITY_TYPE_OUT_const)
1885 0 : densityTypeName = '/out'
1886 : CASE(DENSITY_TYPE_NOCO_IN_const)
1887 101 : densityTypeName = '/noco_in'
1888 : CASE(DENSITY_TYPE_NOCO_OUT_const)
1889 0 : densityTypeName = '/noco_out'
1890 : CASE(DENSITY_TYPE_PRECOND_const)
1891 0 : densityTypeName = '/precond'
1892 : CASE DEFAULT
1893 487 : CALL juDFT_error("Unknown density type selected",calledby ="writeDensityHDF")
1894 : END SELECT
1895 :
1896 487 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
1897 :
1898 487 : l_delete = .FALSE.
1899 487 : IF(l_exist) THEN
1900 78 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(archiveName)), archiveID, hdfError)
1901 :
1902 78 : CALL io_read_attint0(archiveID,'starsIndex',starsIndexTemp)
1903 78 : CALL io_read_attint0(archiveID,'latharmsIndex',latharmsIndexTemp)
1904 78 : CALL io_read_attint0(archiveID,'structureIndex',structureIndexTemp)
1905 78 : CALL io_read_attint0(archiveID,'stepfunctionIndex',stepfunctionIndexTemp)
1906 78 : CALL io_read_attint0(archiveID,'spins',jspinsTemp)
1907 :
1908 78 : IF (starsIndex.NE.starsIndexTemp) l_delete = .TRUE.
1909 78 : IF (latharmsIndex.NE.latharmsIndexTemp) l_delete = .TRUE.
1910 78 : IF (structureIndex.NE.structureIndexTemp) l_delete = .TRUE.
1911 78 : IF (stepfunctionIndex.NE.stepfunctionIndexTemp) l_delete = .TRUE.
1912 78 : IF (input%jspins.NE.jspinsTemp) l_delete = .TRUE.
1913 :
1914 78 : CALL h5gclose_f(archiveID, hdfError)
1915 : END IF
1916 :
1917 78 : IF(l_delete) THEN
1918 1 : CALL h5ldelete_f(fileID, archiveName, hdfError)
1919 : l_exist = .FALSE.
1920 : END IF
1921 :
1922 486 : IF(l_exist) THEN
1923 77 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(archiveName)), archiveID, hdfError)
1924 :
1925 77 : CALL io_write_attint0(archiveID,'previousDensityIndex',previousDensityIndex)
1926 77 : CALL io_write_attint0(archiveID,'starsIndex',starsIndex)
1927 77 : CALL io_write_attint0(archiveID,'latharmsIndex',latharmsIndex)
1928 77 : CALL io_write_attint0(archiveID,'structureIndex',structureIndex)
1929 77 : CALL io_write_attint0(archiveID,'stepfunctionIndex',stepfunctionIndex)
1930 77 : CALL io_write_attint0(archiveID,'spins',input%jspins)
1931 77 : CALL io_write_attint0(archiveID,'iter',iter)
1932 77 : IF (distance.GE.-1e-10) THEN
1933 0 : CALL io_write_attreal0(archiveID,'distance',distance)
1934 : END IF
1935 :
1936 77 : IF(n_u.GT.0) THEN
1937 8 : IF(mmpmatDistance.GE.-1e-10) THEN
1938 0 : CALL io_write_attreal0(archiveID,'mmpmatDistance',mmpmatDistance)
1939 : ENDIF
1940 8 : IF(occDistance.GE.-1e-10) THEN
1941 0 : CALL io_write_attreal0(archiveID,'occDistance',occDistance)
1942 : ENDIF
1943 : ENDIF
1944 :
1945 77 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
1946 :
1947 77 : IF(l_exist) THEN
1948 :
1949 60 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
1950 :
1951 60 : CALL io_write_attreal0(groupID,'fermiEnergy',fermiEnergy)
1952 60 : CALL io_write_attlog0(groupID,'l_qfix',l_qfix)
1953 :
1954 : !dimsInt(:4)=(/jmtd,nlhd+1,ntype,input%jspins/)
1955 : !CALL h5dopen_f(groupID, 'fr', frSetID, hdfError)
1956 : ! Note: The last dimension of den%mt (input%jspins) is temporary to
1957 : ! avoid segmentation faults if l_mperp is set to true but there
1958 : ! already is a data set with l_mperp=false. At the moment this is ok
1959 : ! since the offdiagonal parts are never read.
1960 : !CALL io_write_real4(frSetID,(/1,1,1,1/),dimsInt(:4),den%mt(:,0:,:,:input%jspins))
1961 : !CALL h5dclose_f(frSetID, hdfError)
1962 :
1963 240 : dimsInt(:3)=(/2,ng3,input%jspins/)
1964 60 : CALL h5dopen_f(groupID, 'fpw', fpwSetID, hdfError)
1965 60 : CALL io_write_complex2(fpwSetID,(/-1,1,1/),dimsInt(:3),"pw",den%pw(:,:input%jspins))
1966 60 : CALL h5dclose_f(fpwSetID, hdfError)
1967 :
1968 60 : IF (l_film) THEN
1969 66 : dimsInt(:5)=(/2,nmzd,ng2,2,input%jspins/)
1970 11 : CALL h5dopen_f(groupID, 'fvac', fvacSetID, hdfError)
1971 11 : CALL io_write_complex4(fvacSetID,(/-1,1,1,1,1/),dimsInt(:5),"vac",den%vac(:,:,:,:input%jspins))
1972 11 : CALL h5dclose_f(fvacSetID, hdfError)
1973 : END IF
1974 :
1975 : IF((densityType.EQ.DENSITY_TYPE_NOCO_IN_const).OR.&
1976 60 : (densityType.EQ.DENSITY_TYPE_NOCO_OUT_const).OR.(densityType.EQ.DENSITY_TYPE_FFN_IN_const).OR.&
1977 : (densityType.EQ.DENSITY_TYPE_FFN_OUT_const)) THEN
1978 :
1979 21 : dimsInt(:2)=(/2,ng3/)
1980 7 : CALL h5dopen_f(groupID, 'cdom', cdomSetID, hdfError)
1981 7 : CALL io_write_complex1(cdomSetID,(/-1,1/),dimsInt(:2),"pw",den%pw(:,3))
1982 7 : CALL h5dclose_f(cdomSetID, hdfError)
1983 :
1984 7 : IF (PRESENT(denIm)) THEN
1985 0 : dimsInt(:2)=(/2,ng3/)
1986 0 : CALL h5dopen_f(groupID, 'cdom12', cdom12SetID, hdfError)
1987 0 : CALL io_write_complex1(cdom12SetID,(/-1,1/),dimsInt(:2),"pw12",den%pw(:,4))
1988 0 : CALL h5dclose_f(cdom12SetID, hdfError)
1989 : END IF
1990 :
1991 7 : IF (l_film) THEN
1992 0 : dimsInt(:4)=(/2,nmz,ng2,nvac/)
1993 0 : CALL h5dopen_f(groupID, 'cdomvac', cdomvacSetID, hdfError)
1994 0 : CALL io_write_complex3(cdomvacSetID,(/-1,1,1,1/),dimsInt(:4),"cdomvac",den%vac(:,:,:nvac,3))
1995 0 : CALL h5dclose_f(cdomvacSetID, hdfError)
1996 : END IF
1997 : ENDIF
1998 :
1999 60 : IF ((fileFormatVersion.GE.29).AND.(n_u.GT.0)) THEN
2000 : IF((densityType.EQ.DENSITY_TYPE_FFN_IN_const).OR.&
2001 7 : (densityType.EQ.DENSITY_TYPE_FFN_OUT_const).OR.&
2002 : l_spinoffd_ldau) THEN
2003 0 : dimsInt(:5)=(/2,2*lmaxU_const+1,2*lmaxU_const+1,n_u,3/)
2004 0 : CALL h5dopen_f(groupID, 'mmpMat', mmpMatSetID, hdfError)
2005 0 : CALL io_write_complex4(mmpMatSetID,(/-1,1,1,1,1/),dimsInt(:5),"mmpMat",den%mmpMat)
2006 0 : CALL h5dclose_f(mmpMatSetID, hdfError)
2007 : ELSE
2008 42 : dimsInt(:5)=(/2,2*lmaxU_const+1,2*lmaxU_const+1,n_u,input%jspins/)
2009 7 : CALL h5dopen_f(groupID, 'mmpMat', mmpMatSetID, hdfError)
2010 7 : CALL io_write_complex4(mmpMatSetID,(/-1,1,1,1,1/),dimsInt(:5),"mmpMat",den%mmpMat(:,:,:,:input%jspins))
2011 7 : CALL h5dclose_f(mmpMatSetID, hdfError)
2012 : ENDIF
2013 : ENDIF
2014 :
2015 60 : IF ((fileFormatVersion.GE.35).AND.(n_v.GT.0)) THEN
2016 0 : dimsInt(:5)=(/2,2*lmaxU_const+1,2*lmaxU_const+1,n_vPairs,input%jspins/)
2017 0 : CALL h5dopen_f(groupID, 'nIJ_llp_mmp', nIJ_llp_mmpSetID, hdfError)
2018 0 : CALL io_write_complex4(nIJ_llp_mmpSetID,(/-1,1,1,1,1/),dimsInt(:5),"nIJ_llp_mmp",den%nIJ_llp_mmp(:,:,:,:input%jspins))
2019 0 : CALL h5dclose_f(nIJ_llp_mmpSetID, hdfError)
2020 : END IF
2021 :
2022 60 : CALL h5gclose_f(groupID, hdfError)
2023 : ELSE
2024 17 : CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
2025 :
2026 17 : CALL io_write_attreal0(groupID,'fermiEnergy',fermiEnergy)
2027 17 : CALL io_write_attlog0(groupID,'l_qfix',l_qfix)
2028 :
2029 :
2030 85 : dims(:4)=(/jmtd,nlhd+1,ntype,input%jspins/)
2031 136 : dimsInt = dims
2032 17 : CALL h5screate_simple_f(4,dims(:4),frSpaceID,hdfError)
2033 17 : CALL h5dcreate_f(groupID, "fr", H5T_NATIVE_DOUBLE, frSpaceID, frSetID, hdfError)
2034 17 : CALL h5sclose_f(frSpaceID,hdfError)
2035 17 : CALL io_write_real4(frSetID,(/1,1,1,1/),dimsInt(:4),"mt",den%mt(:,:,:,:input%jspins))
2036 17 : CALL h5dclose_f(frSetID, hdfError)
2037 :
2038 17 : IF (PRESENT(denIm)) THEN
2039 0 : dims(:4)=(/jmtd,nlhd+1,ntype,input%jspins/)
2040 0 : dimsInt = dims
2041 0 : CALL h5screate_simple_f(4,dims(:4),frImSpaceID,hdfError)
2042 0 : CALL h5dcreate_f(groupID, "frIm", H5T_NATIVE_DOUBLE, frImSpaceID, frImSetID, hdfError)
2043 0 : CALL h5sclose_f(frImSpaceID,hdfError)
2044 0 : CALL io_write_real4(frImSetID,(/1,1,1,1/),dimsInt(:4),"mtIm",denIm%mt(:,:,:,:input%jspins))
2045 0 : CALL h5dclose_f(frImSetID, hdfError)
2046 : END IF
2047 :
2048 17 : IF ((densityType.EQ.DENSITY_TYPE_FFN_IN_const).OR.&
2049 : (densityType.EQ.DENSITY_TYPE_FFN_OUT_const)) THEN
2050 0 : dims(:4)=(/jmtd,nlhd+1,ntype,2/)
2051 0 : dimsInt = dims
2052 0 : CALL h5screate_simple_f(4,dims(:4),frOffSpaceID,hdfError)
2053 0 : CALL h5dcreate_f(groupID, "froff", H5T_NATIVE_DOUBLE, frOffSpaceID, frOffSetID, hdfError)
2054 0 : CALL h5sclose_f(frOffSpaceID,hdfError)
2055 0 : CALL io_write_real4(frOffSetID,(/1,1,1,1/),dimsInt(:4),"mt",den%mt(:,:,:,3:4))
2056 0 : CALL h5dclose_f(frOffSetID, hdfError)
2057 0 : IF (PRESENT(denIm)) THEN
2058 0 : dims(:4)=(/jmtd,nlhd+1,ntype,2/)
2059 0 : dimsInt = dims
2060 0 : CALL h5screate_simple_f(4,dims(:4),frOffImSpaceID,hdfError)
2061 0 : CALL h5dcreate_f(groupID, "froffIm", H5T_NATIVE_DOUBLE, frOffImSpaceID, frOffImSetID, hdfError)
2062 0 : CALL h5sclose_f(frOffImSpaceID,hdfError)
2063 0 : CALL io_write_real4(frOffImSetID,(/1,1,1,1/),dimsInt(:4),"mtIm",denIm%mt(:,:,:,3:4))
2064 0 : CALL h5dclose_f(frOffImSetID, hdfError)
2065 : END IF
2066 : END IF
2067 :
2068 68 : dims(:3)=(/2,ng3,input%jspins/)
2069 136 : dimsInt = dims
2070 17 : CALL h5screate_simple_f(3,dims(:3),fpwSpaceID,hdfError)
2071 17 : CALL h5dcreate_f(groupID, "fpw", H5T_NATIVE_DOUBLE, fpwSpaceID, fpwSetID, hdfError)
2072 17 : CALL h5sclose_f(fpwSpaceID,hdfError)
2073 17 : CALL io_write_complex2(fpwSetID,(/-1,1,1/),dimsInt(:3),"pw",den%pw(:,:input%jspins))
2074 17 : CALL h5dclose_f(fpwSetID, hdfError)
2075 :
2076 17 : IF (l_film) THEN
2077 0 : dims(:5)=(/2,nmzd,ng2,2,input%jspins/)
2078 0 : dimsInt = dims
2079 0 : CALL h5screate_simple_f(5,dims(:5),fvacSpaceID,hdfError)
2080 0 : CALL h5dcreate_f(groupID, "fvac", H5T_NATIVE_DOUBLE, fvacSpaceID, fvacSetID, hdfError)
2081 0 : CALL h5sclose_f(fvacSpaceID,hdfError)
2082 0 : CALL io_write_complex4(fvacSetID,(/-1,1,1,1,1/),dimsInt(:5),"vac",den%vac(:,:,:,:input%jspins))
2083 0 : CALL h5dclose_f(fvacSetID, hdfError)
2084 : END IF
2085 :
2086 : IF((densityType.EQ.DENSITY_TYPE_NOCO_IN_const).OR.&
2087 17 : (densityType.EQ.DENSITY_TYPE_NOCO_OUT_const).OR.(densityType.EQ.DENSITY_TYPE_FFN_IN_const).OR.&
2088 : (densityType.EQ.DENSITY_TYPE_FFN_OUT_const)) THEN
2089 :
2090 51 : dims(:2)=(/2,ng3/)
2091 136 : dimsInt = dims
2092 17 : CALL h5screate_simple_f(2,dims(:2),cdomSpaceID,hdfError)
2093 17 : CALL h5dcreate_f(groupID, "cdom", H5T_NATIVE_DOUBLE, cdomSpaceID, cdomSetID, hdfError)
2094 17 : CALL h5sclose_f(cdomSpaceID,hdfError)
2095 17 : CALL io_write_complex1(cdomSetID,(/-1,1/),dimsInt(:2),"pw",den%pw(:,3))
2096 17 : CALL h5dclose_f(cdomSetID, hdfError)
2097 :
2098 17 : IF (PRESENT(denIm)) THEN
2099 0 : dims(:2)=(/2,ng3/)
2100 0 : dimsInt = dims
2101 0 : CALL h5screate_simple_f(2,dims(:2),cdom12SpaceID,hdfError)
2102 0 : CALL h5dcreate_f(groupID, "cdom12", H5T_NATIVE_DOUBLE, cdom12SpaceID, cdom12SetID, hdfError)
2103 0 : CALL h5sclose_f(cdom12SpaceID,hdfError)
2104 0 : CALL io_write_complex1(cdom12SetID,(/-1,1/),dimsInt(:2),"pw12",den%pw(:,4))
2105 0 : CALL h5dclose_f(cdom12SetID, hdfError)
2106 : END IF
2107 :
2108 17 : IF (l_film) THEN
2109 0 : dims(:4)=(/2,nmz,ng2,nvac/)
2110 0 : dimsInt = dims
2111 0 : CALL h5screate_simple_f(4,dims(:4),cdomvacSpaceID,hdfError)
2112 0 : CALL h5dcreate_f(groupID, "cdomvac", H5T_NATIVE_DOUBLE, cdomvacSpaceID, cdomvacSetID, hdfError)
2113 0 : CALL h5sclose_f(cdomvacSpaceID,hdfError)
2114 0 : CALL io_write_complex3(cdomvacSetID,(/-1,1,1,1/),dimsInt(:4),"cdomvac",den%vac(:,:,:nvac,3))
2115 0 : CALL h5dclose_f(cdomvacSetID, hdfError)
2116 : END IF
2117 : ENDIF
2118 :
2119 17 : IF((fileFormatVersion.GE.29).AND.(n_u.GT.0)) THEN
2120 : IF ((densityType.EQ.DENSITY_TYPE_FFN_IN_const).OR.&
2121 1 : (densityType.EQ.DENSITY_TYPE_FFN_OUT_const).OR.&
2122 : l_spinoffd_ldau) THEN
2123 0 : dims(:5)=(/2,2*lmaxU_const+1,2*lmaxU_const+1,n_u,3/)
2124 0 : dimsInt = dims
2125 0 : CALL h5screate_simple_f(5,dims(:5),mmpMatSpaceID,hdfError)
2126 0 : CALL h5dcreate_f(groupID, "mmpMat", H5T_NATIVE_DOUBLE, mmpMatSpaceID, mmpMatSetID, hdfError)
2127 0 : CALL h5sclose_f(mmpMatSpaceID,hdfError)
2128 0 : CALL io_write_complex4(mmpMatSetID,(/-1,1,1,1,1/),dimsInt(:5),"mmpMat",den%mmpMat)
2129 0 : CALL h5dclose_f(mmpMatSetID, hdfError)
2130 : ELSE
2131 6 : dims(:5)=(/2,2*lmaxU_const+1,2*lmaxU_const+1,n_u,input%jspins/)
2132 8 : dimsInt = dims
2133 1 : CALL h5screate_simple_f(5,dims(:5),mmpMatSpaceID,hdfError)
2134 1 : CALL h5dcreate_f(groupID, "mmpMat", H5T_NATIVE_DOUBLE, mmpMatSpaceID, mmpMatSetID, hdfError)
2135 1 : CALL h5sclose_f(mmpMatSpaceID,hdfError)
2136 1 : CALL io_write_complex4(mmpMatSetID,(/-1,1,1,1,1/),dimsInt(:5),"mmpMat",den%mmpMat(:,:,:,:input%jspins))
2137 1 : CALL h5dclose_f(mmpMatSetID, hdfError)
2138 : END IF
2139 : ENDIF
2140 :
2141 17 : IF ((fileFormatVersion.GE.35).AND.(n_v.GT.0)) THEN
2142 0 : dims(:5)=(/2,2*lmaxU_const+1,2*lmaxU_const+1,n_vPairs,input%jspins/)
2143 0 : dimsInt = dims
2144 0 : CALL h5screate_simple_f(5,dims(:5),nIJ_llp_mmpSpaceID,hdfError)
2145 0 : CALL h5dcreate_f(groupID, "nIJ_llp_mmp", H5T_NATIVE_DOUBLE, nIJ_llp_mmpSpaceID, nIJ_llp_mmpSetID, hdfError)
2146 0 : CALL h5sclose_f(nIJ_llp_mmpSpaceID,hdfError)
2147 0 : CALL io_write_complex4(nIJ_llp_mmpSetID,(/-1,1,1,1,1/),dimsInt(:5),"nIJ_llp_mmp",den%nIJ_llp_mmp(:,:,:,:input%jspins))
2148 0 : CALL h5dclose_f(nIJ_llp_mmpSetID, hdfError)
2149 : END IF
2150 :
2151 17 : CALL h5gclose_f(groupID, hdfError)
2152 : END IF
2153 :
2154 77 : CALL h5gclose_f(archiveID, hdfError)
2155 : ELSE
2156 410 : CALL h5gcreate_f(fileID, TRIM(ADJUSTL(archiveName)), archiveID, hdfError)
2157 :
2158 410 : CALL io_write_attint0(archiveID,'previousDensityIndex',previousDensityIndex)
2159 410 : CALL io_write_attint0(archiveID,'starsIndex',starsIndex)
2160 410 : CALL io_write_attint0(archiveID,'latharmsIndex',latharmsIndex)
2161 410 : CALL io_write_attint0(archiveID,'structureIndex',structureIndex)
2162 410 : CALL io_write_attint0(archiveID,'stepfunctionIndex',stepfunctionIndex)
2163 410 : CALL io_write_attint0(archiveID,'spins',input%jspins)
2164 410 : CALL io_write_attint0(archiveID,'iter',iter)
2165 410 : CALL io_write_attint0(archiveID,'date',date)
2166 410 : CALL io_write_attint0(archiveID,'time',time)
2167 410 : CALL io_write_attreal0(archiveID,'distance',distance)
2168 :
2169 410 : IF(n_u.GT.0) THEN
2170 49 : IF(mmpmatDistance.GE.-1e-10) THEN
2171 0 : CALL io_write_attreal0(archiveID,'mmpmatDistance',mmpmatDistance)
2172 : ENDIF
2173 49 : IF(occDistance.GE.-1e-10) THEN
2174 0 : CALL io_write_attreal0(archiveID,'occDistance',occDistance)
2175 : ENDIF
2176 : ENDIF
2177 :
2178 410 : CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
2179 :
2180 410 : CALL io_write_attreal0(groupID,'fermiEnergy',fermiEnergy)
2181 410 : CALL io_write_attlog0(groupID,'l_qfix',l_qfix)
2182 :
2183 :
2184 2050 : dims(:4)=(/jmtd,nlhd+1,ntype,input%jspins/)
2185 3280 : dimsInt = dims
2186 410 : CALL h5screate_simple_f(4,dims(:4),frSpaceID,hdfError)
2187 410 : CALL h5dcreate_f(groupID, "fr", H5T_NATIVE_DOUBLE, frSpaceID, frSetID, hdfError)
2188 410 : CALL h5sclose_f(frSpaceID,hdfError)
2189 410 : CALL io_write_real4(frSetID,(/1,1,1,1/),dimsInt(:4),"mt",den%mt(:,0:,:,:input%jspins))
2190 410 : CALL h5dclose_f(frSetID, hdfError)
2191 :
2192 410 : IF (PRESENT(denIm)) THEN
2193 0 : dims(:4)=(/jmtd,nlhd+1,ntype,input%jspins/)
2194 0 : dimsInt = dims
2195 0 : CALL h5screate_simple_f(4,dims(:4),frImSpaceID,hdfError)
2196 0 : CALL h5dcreate_f(groupID, "frIm", H5T_NATIVE_DOUBLE, frImSpaceID, frImSetID, hdfError)
2197 0 : CALL h5sclose_f(frImSpaceID,hdfError)
2198 0 : CALL io_write_real4(frImSetID,(/1,1,1,1/),dimsInt(:4),"mtIm",denIm%mt(:,0:,:,:input%jspins))
2199 0 : CALL h5dclose_f(frImSetID, hdfError)
2200 : END IF
2201 :
2202 410 : IF((densityType.EQ.DENSITY_TYPE_FFN_IN_const).OR.&
2203 : (densityType.EQ.DENSITY_TYPE_FFN_OUT_const)) THEN
2204 100 : dims(:4)=(/jmtd,nlhd+1,ntype,2/)
2205 160 : dimsInt = dims
2206 20 : CALL h5screate_simple_f(4,dims(:4),frOffSpaceID,hdfError)
2207 20 : CALL h5dcreate_f(groupID, "froff", H5T_NATIVE_DOUBLE, frOffSpaceID, frOffSetID, hdfError)
2208 20 : CALL h5sclose_f(frOffSpaceID,hdfError)
2209 20 : CALL io_write_real4(frOffSetID,(/1,1,1,1/),dimsInt(:4),"mt",den%mt(:,0:,:,3:4))
2210 20 : CALL h5dclose_f(frOffSetID, hdfError)
2211 20 : IF (PRESENT(denIm)) THEN
2212 0 : dims(:4)=(/jmtd,nlhd+1,ntype,2/)
2213 0 : dimsInt = dims
2214 0 : CALL h5screate_simple_f(4,dims(:4),frOffImSpaceID,hdfError)
2215 0 : CALL h5dcreate_f(groupID, "froffIm", H5T_NATIVE_DOUBLE, frOffImSpaceID, frOffImSetID, hdfError)
2216 0 : CALL h5sclose_f(frOffImSpaceID,hdfError)
2217 0 : CALL io_write_real4(frOffImSetID,(/1,1,1,1/),dimsInt(:4),"mtIm",denIm%mt(:,0:,:,3:4))
2218 0 : CALL h5dclose_f(frOffImSetID, hdfError)
2219 : END IF
2220 : END IF
2221 :
2222 1640 : dims(:3)=(/2,ng3,input%jspins/)
2223 3280 : dimsInt = dims
2224 410 : CALL h5screate_simple_f(3,dims(:3),fpwSpaceID,hdfError)
2225 410 : CALL h5dcreate_f(groupID, "fpw", H5T_NATIVE_DOUBLE, fpwSpaceID, fpwSetID, hdfError)
2226 410 : CALL h5sclose_f(fpwSpaceID,hdfError)
2227 410 : CALL io_write_complex2(fpwSetID,(/-1,1,1/),dimsInt(:3),"pw",den%pw(:,:input%jspins))
2228 410 : CALL h5dclose_f(fpwSetID, hdfError)
2229 :
2230 410 : IF (l_film) THEN
2231 318 : dims(:5)=(/2,nmzd,ng2,2,input%jspins/)
2232 424 : dimsInt = dims
2233 53 : CALL h5screate_simple_f(5,dims(:5),fvacSpaceID,hdfError)
2234 53 : CALL h5dcreate_f(groupID, "fvac", H5T_NATIVE_DOUBLE, fvacSpaceID, fvacSetID, hdfError)
2235 53 : CALL h5sclose_f(fvacSpaceID,hdfError)
2236 53 : CALL io_write_complex4(fvacSetID,(/-1,1,1,1,1/),dimsInt(:5),"vac",den%vac(:,:,:,:input%jspins))
2237 53 : CALL h5dclose_f(fvacSetID, hdfError)
2238 : END IF
2239 :
2240 : IF((densityType.EQ.DENSITY_TYPE_NOCO_IN_const).OR.&
2241 410 : (densityType.EQ.DENSITY_TYPE_NOCO_OUT_const).OR.(densityType.EQ.DENSITY_TYPE_FFN_IN_const).OR.&
2242 : (densityType.EQ.DENSITY_TYPE_FFN_OUT_const)) THEN
2243 :
2244 312 : dims(:2)=(/2,ng3/)
2245 832 : dimsInt = dims
2246 104 : CALL h5screate_simple_f(2,dims(:2),cdomSpaceID,hdfError)
2247 104 : CALL h5dcreate_f(groupID, "cdom", H5T_NATIVE_DOUBLE, cdomSpaceID, cdomSetID, hdfError)
2248 104 : CALL h5sclose_f(cdomSpaceID,hdfError)
2249 104 : CALL io_write_complex1(cdomSetID,(/-1,1/),dimsInt(:2),"pw",den%pw(:,3))
2250 104 : CALL h5dclose_f(cdomSetID, hdfError)
2251 :
2252 104 : IF (PRESENT(denIm)) THEN
2253 0 : dims(:2)=(/2,ng3/)
2254 0 : dimsInt = dims
2255 0 : CALL h5screate_simple_f(2,dims(:2),cdom12SpaceID,hdfError)
2256 0 : CALL h5dcreate_f(groupID, "cdom12", H5T_NATIVE_DOUBLE, cdom12SpaceID, cdom12SetID, hdfError)
2257 0 : CALL h5sclose_f(cdom12SpaceID,hdfError)
2258 0 : CALL io_write_complex1(cdom12SetID,(/-1,1/),dimsInt(:2),"pw12",den%pw(:,4))
2259 0 : CALL h5dclose_f(cdom12SetID, hdfError)
2260 : END IF
2261 :
2262 104 : IF (l_film) THEN
2263 0 : dims(:4)=(/2,nmz,ng2,nvac/)
2264 0 : dimsInt = dims
2265 0 : CALL h5screate_simple_f(4,dims(:4),cdomvacSpaceID,hdfError)
2266 0 : CALL h5dcreate_f(groupID, "cdomvac", H5T_NATIVE_DOUBLE, cdomvacSpaceID, cdomvacSetID, hdfError)
2267 0 : CALL h5sclose_f(cdomvacSpaceID,hdfError)
2268 0 : CALL io_write_complex3(cdomvacSetID,(/-1,1,1,1/),dimsInt(:4),"cdomvac",den%vac(:,:,:nvac,3))
2269 0 : CALL h5dclose_f(cdomvacSetID, hdfError)
2270 : END IF
2271 : ENDIF
2272 :
2273 410 : IF((fileFormatVersion.GE.29).AND.(n_u.GT.0)) THEN
2274 : IF ((densityType.EQ.DENSITY_TYPE_FFN_IN_const).OR.&
2275 49 : (densityType.EQ.DENSITY_TYPE_FFN_OUT_const).OR.&
2276 : l_spinoffd_ldau) THEN
2277 0 : dims(:5)=(/2,2*lmaxU_const+1,2*lmaxU_const+1,n_u,3/)
2278 0 : dimsInt = dims
2279 0 : CALL h5screate_simple_f(5,dims(:5),mmpMatSpaceID,hdfError)
2280 0 : CALL h5dcreate_f(groupID, "mmpMat", H5T_NATIVE_DOUBLE, mmpMatSpaceID, mmpMatSetID, hdfError)
2281 0 : CALL h5sclose_f(mmpMatSpaceID,hdfError)
2282 0 : CALL io_write_complex4(mmpMatSetID,(/-1,1,1,1,1/),dimsInt(:5),"mmpMat",den%mmpMat)
2283 0 : CALL h5dclose_f(mmpMatSetID, hdfError)
2284 : ELSE
2285 294 : dims(:5)=(/2,2*lmaxU_const+1,2*lmaxU_const+1,n_u,input%jspins/)
2286 392 : dimsInt = dims
2287 49 : CALL h5screate_simple_f(5,dims(:5),mmpMatSpaceID,hdfError)
2288 49 : CALL h5dcreate_f(groupID, "mmpMat", H5T_NATIVE_DOUBLE, mmpMatSpaceID, mmpMatSetID, hdfError)
2289 49 : CALL h5sclose_f(mmpMatSpaceID,hdfError)
2290 49 : CALL io_write_complex4(mmpMatSetID,(/-1,1,1,1,1/),dimsInt(:5),"mmpMat",den%mmpMat(:,:,:,:input%jspins))
2291 49 : CALL h5dclose_f(mmpMatSetID, hdfError)
2292 : END IF
2293 : ENDIF
2294 :
2295 410 : IF ((fileFormatVersion.GE.35).AND.(n_v.GT.0)) THEN
2296 0 : dims(:5)=(/2,2*lmaxU_const+1,2*lmaxU_const+1,n_vPairs,input%jspins/)
2297 0 : dimsInt = dims
2298 0 : CALL h5screate_simple_f(5,dims(:5),nIJ_llp_mmpSpaceID,hdfError)
2299 0 : CALL h5dcreate_f(groupID, "nIJ_llp_mmp", H5T_NATIVE_DOUBLE, nIJ_llp_mmpSpaceID, nIJ_llp_mmpSetID, hdfError)
2300 0 : CALL h5sclose_f(nIJ_llp_mmpSpaceID,hdfError)
2301 0 : CALL io_write_complex4(nIJ_llp_mmpSetID,(/-1,1,1,1,1/),dimsInt(:5),"nIJ_llp_mmp",den%nIJ_llp_mmp(:,:,:,:input%jspins))
2302 0 : CALL h5dclose_f(nIJ_llp_mmpSetID, hdfError)
2303 : END IF
2304 :
2305 410 : CALL h5gclose_f(groupID, hdfError)
2306 :
2307 410 : CALL h5gclose_f(archiveID, hdfError)
2308 : END IF
2309 487 : END SUBROUTINE writeDensityHDF
2310 :
2311 0 : SUBROUTINE writePotentialHDF(input, fileID, archiveName, potentialType,&
2312 : starsIndex, latharmsIndex, structureIndex,stepfunctionIndex,&
2313 0 : iter,pot,fpw,l_noco,l_mtNoco)
2314 : use m_types_input
2315 : use m_types_potden
2316 :
2317 : TYPE(t_input), INTENT(IN) :: input
2318 : TYPE(t_potden), INTENT(IN) :: pot
2319 : INTEGER(HID_T), INTENT(IN) :: fileID
2320 : INTEGER, INTENT(IN) :: potentialType
2321 : INTEGER, INTENT(IN) :: starsIndex, latharmsIndex, structureIndex
2322 : INTEGER, INTENT(IN) :: stepfunctionIndex
2323 : CHARACTER(LEN=*), INTENT(IN) :: archiveName
2324 :
2325 : INTEGER, INTENT (IN) :: iter
2326 :
2327 : COMPLEX, INTENT (IN) :: fpw(:,:)
2328 : LOGICAL, INTENT (IN) :: l_noco, l_mtNoco
2329 : INTEGER :: ntype,jmtd,nmzd,nmzxyd,nlhd,ng3,ng2
2330 : INTEGER :: nmz, nvac, nmzxy
2331 : INTEGER :: hdfError
2332 : LOGICAL :: l_film, l_exist, l_delete
2333 : INTEGER(HID_T) :: archiveID, groupID
2334 : CHARACTER(LEN=30) :: groupName, potentialTypeName
2335 : INTEGER(HSIZE_T) :: dims(7)
2336 : INTEGER :: dimsInt(7)
2337 :
2338 : INTEGER :: starsIndexTemp, latharmsIndexTemp
2339 : INTEGER :: structureIndexTemp, stepfunctionIndexTemp
2340 : INTEGER :: jspinsTemp
2341 :
2342 : INTEGER(HID_T) :: frSpaceID, frSetID
2343 : INTEGER(HID_T) :: fpwSpaceID, fpwSetID
2344 : INTEGER(HID_T) :: fzSpaceID, fzSetID
2345 : INTEGER(HID_T) :: fzxySpaceID, fzxySetID
2346 : INTEGER(HID_T) :: fvacSpaceID, fvacSetID
2347 :
2348 0 : WRITE(groupname,'(a,i0)') '/structure-', structureIndex
2349 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
2350 0 : IF(.NOT.l_exist) THEN
2351 0 : CALL juDFT_error("Structure entry "//TRIM(ADJUSTL(groupName))//" does not exist",calledby ="writePotentialHDF")
2352 : END IF
2353 0 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
2354 0 : CALL io_read_attlog0(groupID,'l_film',l_film)
2355 0 : CALL io_read_attint0(groupID,'ntype',ntype)
2356 0 : CALL io_read_attint0(groupID,'jmtd',jmtd)
2357 0 : CALL io_read_attint0(groupID,'nmzd',nmzd)
2358 0 : CALL io_read_attint0(groupID,'nmzxyd',nmzxyd)
2359 0 : CALL io_read_attint0(groupID,'nmzxy',nmzxy)
2360 0 : CALL io_read_attint0(groupID,'nmz',nmz)
2361 0 : CALL io_read_attint0(groupID,'nvac',nvac)
2362 0 : CALL h5gclose_f(groupID, hdfError)
2363 :
2364 0 : WRITE(groupname,'(a,i0)') '/latharms-', latharmsIndex
2365 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
2366 0 : IF(.NOT.l_exist) THEN
2367 0 : CALL juDFT_error("Latharms entry "//TRIM(ADJUSTL(groupName))//" does not exist",calledby ="writePotentialHDF")
2368 : END IF
2369 0 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
2370 0 : CALL io_read_attint0(groupID,'nlhd',nlhd)
2371 0 : CALL h5gclose_f(groupID, hdfError)
2372 :
2373 0 : WRITE(groupname,'(a,i0)') '/stars-', starsIndex
2374 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
2375 0 : IF(.NOT.l_exist) THEN
2376 0 : CALL juDFT_error("Stars entry "//TRIM(ADJUSTL(groupName))//" does not exist",calledby ="writePotentialHDF")
2377 : END IF
2378 0 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
2379 0 : CALL io_read_attint0(groupID,'ng3',ng3)
2380 0 : CALL io_read_attint0(groupID,'ng2',ng2)
2381 0 : CALL h5gclose_f(groupID, hdfError)
2382 :
2383 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(archiveName)))
2384 :
2385 0 : SELECT CASE (potentialType)
2386 : CASE(POTENTIAL_TYPE_IN_const)
2387 0 : potentialTypeName = '/in'
2388 : CASE(POTENTIAL_TYPE_OUT_const)
2389 0 : potentialTypeName = '/out'
2390 : CASE DEFAULT
2391 0 : CALL juDFT_error("Unknown potential type selected",calledby ="writePotentialHDF")
2392 : END SELECT
2393 :
2394 0 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(potentialTypeName))
2395 :
2396 0 : l_delete = .FALSE.
2397 0 : IF(l_exist) THEN
2398 0 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(archiveName)), archiveID, hdfError)
2399 :
2400 0 : CALL io_read_attint0(archiveID,'starsIndex',starsIndexTemp)
2401 0 : CALL io_read_attint0(archiveID,'latharmsIndex',latharmsIndexTemp)
2402 0 : CALL io_read_attint0(archiveID,'structureIndex',structureIndexTemp)
2403 0 : CALL io_read_attint0(archiveID,'stepfunctionIndex',stepfunctionIndexTemp)
2404 0 : CALL io_read_attint0(archiveID,'spins',jspinsTemp)
2405 :
2406 0 : IF (starsIndex.NE.starsIndexTemp) l_delete = .TRUE.
2407 0 : IF (latharmsIndex.NE.latharmsIndexTemp) l_delete = .TRUE.
2408 0 : IF (structureIndex.NE.structureIndexTemp) l_delete = .TRUE.
2409 0 : IF (stepfunctionIndex.NE.stepfunctionIndexTemp) l_delete = .TRUE.
2410 0 : IF (input%jspins.NE.jspinsTemp) l_delete = .TRUE.
2411 :
2412 0 : CALL h5gclose_f(archiveID, hdfError)
2413 : END IF
2414 :
2415 0 : IF(l_delete) THEN
2416 0 : CALL h5ldelete_f(fileID, archiveName, hdfError)
2417 : l_exist = .FALSE.
2418 : END IF
2419 :
2420 0 : IF(l_exist) THEN
2421 0 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(archiveName)), archiveID, hdfError)
2422 :
2423 0 : CALL io_write_attint0(archiveID,'starsIndex',starsIndex)
2424 0 : CALL io_write_attint0(archiveID,'latharmsIndex',latharmsIndex)
2425 0 : CALL io_write_attint0(archiveID,'structureIndex',structureIndex)
2426 0 : CALL io_write_attint0(archiveID,'stepfunctionIndex',stepfunctionIndex)
2427 0 : CALL io_write_attint0(archiveID,'spins',input%jspins)
2428 0 : CALL io_write_attint0(archiveID,'iter',iter)
2429 :
2430 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
2431 :
2432 0 : IF(l_exist) THEN
2433 0 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
2434 :
2435 0 : IF(.NOT.l_mtNoco) THEN
2436 0 : dimsInt(:4)=(/jmtd,nlhd+1,ntype,input%jspins/)
2437 0 : CALL h5dopen_f(groupID, 'fr', frSetID, hdfError)
2438 0 : CALL io_write_real4(frSetID,(/1,1,1,1/),dimsInt(:4),"mt",pot%mt)
2439 0 : CALL h5dclose_f(frSetID, hdfError)
2440 : ELSE
2441 0 : dimsInt(:4)=(/jmtd,nlhd+1,ntype,input%jspins+2/)
2442 0 : CALL h5dopen_f(groupID, 'fr', frSetID, hdfError)
2443 0 : CALL io_write_real4(frSetID,(/1,1,1,1/),dimsInt(:4),"mt",pot%mt)
2444 0 : CALL h5dclose_f(frSetID, hdfError)
2445 : END IF
2446 :
2447 0 : IF(.NOT.l_noco) THEN
2448 0 : dimsInt(:3)=(/2,ng3,input%jspins/)
2449 0 : CALL h5dopen_f(groupID, 'fpw', fpwSetID, hdfError)
2450 0 : CALL io_write_complex2(fpwSetID,(/-1,1,1/),dimsInt(:3),"fpw",fpw)
2451 0 : CALL h5dclose_f(fpwSetID, hdfError)
2452 : ELSE
2453 0 : dimsInt(:3)=(/2,ng3,3/)
2454 0 : CALL h5dopen_f(groupID, 'fpw', fpwSetID, hdfError)
2455 0 : CALL io_write_complex2(fpwSetID,(/-1,1,1/),dimsInt(:3),"fpw",fpw)
2456 0 : CALL h5dclose_f(fpwSetID, hdfError)
2457 : END IF
2458 :
2459 0 : IF (l_film) THEN
2460 0 : dimsInt(:5)=(/2,nmzd,ng2,2,input%jspins/)
2461 0 : CALL h5dopen_f(groupID, 'fvac', fvacSetID, hdfError)
2462 0 : CALL io_write_complex4(fvacSetID,(/-1,1,1,1,1/),dimsInt(:5),"vac",pot%vac(:,:,:,:input%jspins))
2463 0 : CALL h5dclose_f(fvacSetID, hdfError)
2464 : END IF
2465 :
2466 0 : CALL h5gclose_f(groupID, hdfError)
2467 : ELSE
2468 0 : CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
2469 :
2470 :
2471 0 : IF (.NOT.l_mtNoco)THEN
2472 0 : dims(:4)=(/jmtd,nlhd+1,ntype,input%jspins/)
2473 0 : dimsInt = dims
2474 0 : CALL h5screate_simple_f(4,dims(:4),frSpaceID,hdfError)
2475 0 : CALL h5dcreate_f(groupID, "fr", H5T_NATIVE_DOUBLE, frSpaceID, frSetID, hdfError)
2476 0 : CALL h5sclose_f(frSpaceID,hdfError)
2477 0 : CALL io_write_real4(frSetID,(/1,1,1,1/),dimsInt(:4),"mt",pot%mt)
2478 0 : CALL h5dclose_f(frSetID, hdfError)
2479 : ELSE
2480 0 : dims(:4)=(/jmtd,nlhd+1,ntype,input%jspins+2/)
2481 0 : dimsInt = dims
2482 0 : CALL h5screate_simple_f(4,dims(:4),frSpaceID,hdfError)
2483 0 : CALL h5dcreate_f(groupID, "fr", H5T_NATIVE_DOUBLE, frSpaceID, frSetID, hdfError)
2484 0 : CALL h5sclose_f(frSpaceID,hdfError)
2485 0 : CALL io_write_real4(frSetID,(/1,1,1,1/),dimsInt(:4),"mt",pot%mt)
2486 0 : CALL h5dclose_f(frSetID, hdfError)
2487 : END IF
2488 :
2489 0 : IF(.NOT.l_noco) THEN
2490 0 : dims(:3)=(/2,ng3,input%jspins/)
2491 0 : dimsInt = dims
2492 0 : CALL h5screate_simple_f(3,dims(:3),fpwSpaceID,hdfError)
2493 0 : CALL h5dcreate_f(groupID, "fpw", H5T_NATIVE_DOUBLE, fpwSpaceID, fpwSetID, hdfError)
2494 0 : CALL h5sclose_f(fpwSpaceID,hdfError)
2495 0 : CALL io_write_complex2(fpwSetID,(/-1,1,1/),dimsInt(:3),"fpw",fpw)
2496 0 : CALL h5dclose_f(fpwSetID, hdfError)
2497 : ELSE
2498 0 : dims(:3)=(/2,ng3,3/)
2499 0 : dimsInt = dims
2500 0 : CALL h5screate_simple_f(3,dims(:3),fpwSpaceID,hdfError)
2501 0 : CALL h5dcreate_f(groupID, "fpw", H5T_NATIVE_DOUBLE, fpwSpaceID, fpwSetID, hdfError)
2502 0 : CALL h5sclose_f(fpwSpaceID,hdfError)
2503 0 : CALL io_write_complex2(fpwSetID,(/-1,1,1/),dimsInt(:3),"fpw",fpw)
2504 0 : CALL h5dclose_f(fpwSetID, hdfError)
2505 : END IF
2506 :
2507 0 : IF (l_film) THEN
2508 0 : dims(:5)=(/2,nmzd,ng2,2,input%jspins/)
2509 0 : dimsInt = dims
2510 0 : CALL h5screate_simple_f(5,dims(:5),fvacSpaceID,hdfError)
2511 0 : CALL h5dcreate_f(groupID, "fvac", H5T_NATIVE_DOUBLE, fvacSpaceID, fvacSetID, hdfError)
2512 0 : CALL h5sclose_f(fvacSpaceID,hdfError)
2513 0 : CALL io_write_complex4(fvacSetID,(/-1,1,1,1,1/),dimsInt(:5),"vac",pot%vac(:,:,:,:input%jspins))
2514 0 : CALL h5dclose_f(fvacSetID, hdfError)
2515 : END IF
2516 :
2517 0 : CALL h5gclose_f(groupID, hdfError)
2518 : END IF
2519 :
2520 0 : CALL h5gclose_f(archiveID, hdfError)
2521 : ELSE
2522 0 : CALL h5gcreate_f(fileID, TRIM(ADJUSTL(archiveName)), archiveID, hdfError)
2523 :
2524 0 : CALL io_write_attint0(archiveID,'starsIndex',starsIndex)
2525 0 : CALL io_write_attint0(archiveID,'latharmsIndex',latharmsIndex)
2526 0 : CALL io_write_attint0(archiveID,'structureIndex',structureIndex)
2527 0 : CALL io_write_attint0(archiveID,'stepfunctionIndex',stepfunctionIndex)
2528 0 : CALL io_write_attint0(archiveID,'spins',input%jspins)
2529 0 : CALL io_write_attint0(archiveID,'iter',iter)
2530 :
2531 0 : CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
2532 :
2533 0 : IF (.NOT.l_mtNoco)THEN
2534 0 : dims(:4)=(/jmtd,nlhd+1,ntype,input%jspins/)
2535 0 : dimsInt = dims
2536 0 : CALL h5screate_simple_f(4,dims(:4),frSpaceID,hdfError)
2537 0 : CALL h5dcreate_f(groupID, "fr", H5T_NATIVE_DOUBLE, frSpaceID, frSetID, hdfError)
2538 0 : CALL h5sclose_f(frSpaceID,hdfError)
2539 0 : CALL io_write_real4(frSetID,(/1,1,1,1/),dimsInt(:4),"mt",pot%mt)
2540 0 : CALL h5dclose_f(frSetID, hdfError)
2541 : ELSE
2542 0 : dims(:4)=(/jmtd,nlhd+1,ntype,input%jspins+2/)
2543 0 : dimsInt = dims
2544 0 : CALL h5screate_simple_f(4,dims(:4),frSpaceID,hdfError)
2545 0 : CALL h5dcreate_f(groupID, "fr", H5T_NATIVE_DOUBLE, frSpaceID, frSetID, hdfError)
2546 0 : CALL h5sclose_f(frSpaceID,hdfError)
2547 0 : CALL io_write_real4(frSetID,(/1,1,1,1/),dimsInt(:4),"mt",pot%mt)
2548 0 : CALL h5dclose_f(frSetID, hdfError)
2549 : END IF
2550 :
2551 0 : IF(.NOT.l_noco) THEN
2552 0 : dims(:3)=(/2,ng3,input%jspins/)
2553 0 : dimsInt = dims
2554 0 : CALL h5screate_simple_f(3,dims(:3),fpwSpaceID,hdfError)
2555 0 : CALL h5dcreate_f(groupID, "fpw", H5T_NATIVE_DOUBLE, fpwSpaceID, fpwSetID, hdfError)
2556 0 : CALL h5sclose_f(fpwSpaceID,hdfError)
2557 0 : CALL io_write_complex2(fpwSetID,(/-1,1,1/),dimsInt(:3),"fpw",fpw)
2558 0 : CALL h5dclose_f(fpwSetID, hdfError)
2559 : ELSE
2560 0 : dims(:3)=(/2,ng3,3/)
2561 0 : dimsInt = dims
2562 0 : CALL h5screate_simple_f(3,dims(:3),fpwSpaceID,hdfError)
2563 0 : CALL h5dcreate_f(groupID, "fpw", H5T_NATIVE_DOUBLE, fpwSpaceID, fpwSetID, hdfError)
2564 0 : CALL h5sclose_f(fpwSpaceID,hdfError)
2565 0 : CALL io_write_complex2(fpwSetID,(/-1,1,1/),dimsInt(:3),"fpw",fpw)
2566 0 : CALL h5dclose_f(fpwSetID, hdfError)
2567 : END IF
2568 :
2569 0 : IF (l_film) THEN
2570 0 : dims(:5)=(/2,nmzd,ng2,2,input%jspins/)
2571 0 : dimsInt = dims
2572 0 : CALL h5screate_simple_f(5,dims(:5),fvacSpaceID,hdfError)
2573 0 : CALL h5dcreate_f(groupID, "fvac", H5T_NATIVE_DOUBLE, fvacSpaceID, fvacSetID, hdfError)
2574 0 : CALL h5sclose_f(fvacSpaceID,hdfError)
2575 0 : CALL io_write_complex4(fvacSetID,(/-1,1,1,1,1/),dimsInt(:5),"vac",pot%vac(:,:,:,:input%jspins))
2576 0 : CALL h5dclose_f(fvacSetID, hdfError)
2577 : END IF
2578 :
2579 0 : CALL h5gclose_f(groupID, hdfError)
2580 :
2581 0 : CALL h5gclose_f(archiveID, hdfError)
2582 : END IF
2583 :
2584 0 : END SUBROUTINE writePotentialHDF
2585 :
2586 80 : SUBROUTINE readDensityHDF(fileID, input, stars, latharms, atoms, vacuum, &
2587 : archiveName, densityType,fermiEnergy,lastDistance,l_qfix,l_DimChange,den,denIm)
2588 : use m_types_input
2589 : use m_types_stars
2590 : use m_types_sphhar
2591 : use m_types_atoms
2592 : use m_types_vacuum
2593 :
2594 : use m_types_potden
2595 :
2596 : TYPE(t_input),INTENT(IN) :: input
2597 : TYPE(t_stars),INTENT(IN) :: stars
2598 : TYPE(t_sphhar),INTENT(IN) :: latharms
2599 : TYPE(t_atoms),INTENT(IN) :: atoms
2600 : TYPE(t_vacuum),INTENT(IN) :: vacuum
2601 :
2602 : TYPE(t_potden),INTENT(INOUT) :: den
2603 :
2604 : INTEGER(HID_T), INTENT(IN) :: fileID
2605 : INTEGER, INTENT(IN) :: densityType
2606 : CHARACTER(LEN=*), INTENT(IN) :: archiveName
2607 :
2608 : REAL, INTENT (OUT) :: fermiEnergy
2609 : REAL, INTENT (INOUT) :: lastDistance
2610 : LOGICAL, INTENT (OUT) :: l_qfix, l_DimChange
2611 :
2612 : TYPE(t_potden), OPTIONAL, INTENT(INOUT) :: denIm
2613 :
2614 : INTEGER :: starsIndex, latharmsIndex, structureIndex, stepfunctionIndex
2615 : INTEGER :: previousDensityIndex, jspins, jspinsmmp
2616 : INTEGER :: ntype,jmtd,nmzd,nmzxyd,nlhd,ng3,ng2
2617 : INTEGER :: nmz, nvac, od_nq2, nmzxy, n_u, n_opc, i, j
2618 : INTEGER :: n_v, n_vPairs, iPair, i_v, iOtherAtom
2619 : INTEGER :: localDensityType
2620 : LOGICAL :: l_film, l_exist, l_mmpMatDimEquals, l_amf_Temp, FFNBool, l_spinoffd_ldau
2621 : LOGICAL :: l_nIJ_llp_mmpDimEquals
2622 : INTEGER(HID_T) :: archiveID, groupID, groupBID, generalGroupID
2623 : INTEGER :: hdfError, fileFormatVersion
2624 : CHARACTER(LEN=30) :: groupName, groupBName, densityTypeName
2625 : INTEGER :: dimsInt(7)
2626 : INTEGER :: jmtdOut, ntypeOut, nmzdOut, nmzxydOut, nlhdOut, ng3Out, ng2Out
2627 : INTEGER :: nmzOut, nvacOut, od_nq2Out, nmzxyOut, jspinsOut
2628 :
2629 : INTEGER(HID_T) :: frSetID, frOffSetID
2630 : INTEGER(HID_T) :: fpwSetID
2631 : INTEGER(HID_T) :: fzSetID
2632 : INTEGER(HID_T) :: fzxySetID
2633 : INTEGER(HID_T) :: fvacSetID
2634 : INTEGER(HID_T) :: cdomSetID
2635 : INTEGER(HID_T) :: cdomvzSetID
2636 : INTEGER(HID_T) :: cdomvxySetID
2637 : INTEGER(HID_T) :: cdomvacSetID
2638 : INTEGER(HID_T) :: ldau_AtomTypeSetID
2639 : INTEGER(HID_T) :: ldau_lSetID
2640 : INTEGER(HID_T) :: ldau_l_amfSetID
2641 : INTEGER(HID_T) :: ldau_USetID
2642 : INTEGER(HID_T) :: ldau_JSetID
2643 : INTEGER(HID_T) :: ldaopc_AtomTypeSetID
2644 : INTEGER(HID_T) :: ldaopc_lSetID
2645 : INTEGER(HID_T) :: ldaopc_nSetID
2646 : INTEGER(HID_T) :: mmpMatSetID
2647 : INTEGER(HID_T) :: frImSpaceID, frImSetID, frOffImSetID, frOffImSpaceID, cdom12SpaceID, cdom12SetID
2648 :
2649 : !LDA+V IDs (start)
2650 : INTEGER(HID_T) :: ldav_AtomIndexSetID
2651 : INTEGER(HID_T) :: ldav_thisAtomLSetID
2652 : INTEGER(HID_T) :: ldav_otherAtomLSetID
2653 : INTEGER(HID_T) :: ldav_numOtherAtomsSetID
2654 : INTEGER(HID_T) :: ldav_VSetID
2655 : INTEGER(HID_T) :: ldav_otherAtomIndicesSetID
2656 : INTEGER(HID_T) :: ldav_atomShiftsSetID
2657 : INTEGER(HID_T) :: nIJ_llp_mmpSetID
2658 : !LDA+V IDs (end)
2659 :
2660 80 : INTEGER, ALLOCATABLE :: ldau_AtomType(:), ldau_l(:), ldau_l_amf(:)
2661 80 : INTEGER, ALLOCATABLE :: ldaopc_AtomType(:), ldaopc_l(:), ldaopc_n(:)
2662 80 : REAL, ALLOCATABLE :: ldau_U(:), ldau_J(:)
2663 80 : REAL, ALLOCATABLE :: frTemp(:,:,:,:)
2664 : REAL, ALLOCATABLE :: fzTemp(:,:,:)
2665 80 : COMPLEX, ALLOCATABLE :: fpwTemp(:,:)
2666 80 : COMPLEX, ALLOCATABLE :: fzxyTemp(:,:,:,:), fvacTemp(:,:,:,:)
2667 80 : COMPLEX, ALLOCATABLE :: cdomTemp(:), cdomvzTemp(:,:), cdomvxyTemp(:,:,:), cdomvacTemp(:,:,:)
2668 80 : COMPLEX, ALLOCATABLE :: mmpMatTemp(:,:,:,:)
2669 :
2670 : !LDA+V arrays (start)
2671 80 : INTEGER, ALLOCATABLE :: ldav_AtomIndex(:)
2672 80 : INTEGER, ALLOCATABLE :: ldav_thisAtomL(:)
2673 80 : INTEGER, ALLOCATABLE :: ldav_otherAtomL(:)
2674 80 : INTEGER, ALLOCATABLE :: ldav_numOtherAtoms(:)
2675 80 : INTEGER, ALLOCATABLE :: ldav_otherAtomIndices(:)
2676 80 : REAL, ALLOCATABLE :: ldav_V(:)
2677 80 : REAL, ALLOCATABLE :: ldav_atomShifts(:,:)
2678 80 : COMPLEX, ALLOCATABLE :: nIJ_llp_mmpTemp(:,:,:,:)
2679 : !LDA+V arrays (end)
2680 :
2681 688292 : den%pw = CMPLX(0.0,0.0)
2682 1581860 : den%vac = CMPLX(0.0,0.0)
2683 :
2684 80 : CALL h5gopen_f(fileID, '/general', generalGroupID, hdfError)
2685 : ! read in file format version from the header '/general'
2686 80 : CALL io_read_attint0(generalGroupID,'fileFormatVersion',fileFormatVersion)
2687 :
2688 80 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(archiveName)))
2689 80 : IF(.NOT.l_exist) THEN
2690 0 : CALL juDFT_error('density archive '//TRIM(ADJUSTL(archiveName))//' does not exist.' ,calledby ="readDensityHDF")
2691 : END IF
2692 :
2693 80 : localDensityType = densityType
2694 9 : SELECT CASE (densityType)
2695 : CASE(DENSITY_TYPE_FFN_IN_const)
2696 9 : densityTypeName = '/ffn_in'
2697 9 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
2698 9 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
2699 9 : IF(.NOT.l_exist) THEN
2700 6 : localDensityType = DENSITY_TYPE_NOCO_IN_const
2701 6 : densityTypeName = '/noco_in'
2702 : END IF
2703 9 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
2704 9 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
2705 9 : IF(.NOT.l_exist) THEN
2706 6 : localDensityType = DENSITY_TYPE_IN_const
2707 6 : densityTypeName = '/in'
2708 : END IF
2709 : CASE(DENSITY_TYPE_FFN_OUT_const)
2710 0 : densityTypeName = '/ffn_out'
2711 0 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
2712 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
2713 0 : IF(.NOT.l_exist) THEN
2714 0 : localDensityType = DENSITY_TYPE_NOCO_OUT_const
2715 0 : densityTypeName = '/noco_out'
2716 : END IF
2717 0 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
2718 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
2719 0 : IF(.NOT.l_exist) THEN
2720 0 : localDensityType = DENSITY_TYPE_OUT_const
2721 0 : densityTypeName = '/out'
2722 : END IF
2723 : CASE(DENSITY_TYPE_IN_const)
2724 54 : densityTypeName = '/in'
2725 : CASE(DENSITY_TYPE_OUT_const)
2726 0 : densityTypeName = '/out'
2727 : CASE(DENSITY_TYPE_NOCO_IN_const)
2728 17 : densityTypeName = '/noco_in'
2729 17 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
2730 17 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
2731 17 : IF(.NOT.l_exist) THEN
2732 17 : localDensityType = DENSITY_TYPE_IN_const
2733 17 : densityTypeName = '/in'
2734 : END IF
2735 : CASE(DENSITY_TYPE_NOCO_OUT_const)
2736 0 : densityTypeName = '/noco_out'
2737 0 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
2738 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
2739 0 : IF(.NOT.l_exist) THEN
2740 0 : localDensityType = DENSITY_TYPE_OUT_const
2741 0 : densityTypeName = '/out'
2742 : END IF
2743 : CASE(DENSITY_TYPE_PRECOND_const)
2744 0 : densityTypeName = '/precond'
2745 : CASE DEFAULT
2746 80 : CALL juDFT_error("Unknown density type selected",calledby ="readDensityHDF")
2747 : END SELECT
2748 :
2749 80 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
2750 80 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
2751 80 : IF(.NOT.l_exist) THEN
2752 0 : CALL juDFT_error('Density entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readDensityHDF")
2753 : END IF
2754 :
2755 80 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(archiveName)), archiveID, hdfError)
2756 80 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
2757 :
2758 80 : CALL io_read_attint0(archiveID,'previousDensityIndex',previousDensityIndex)
2759 80 : CALL io_read_attint0(archiveID,'starsIndex',starsIndex)
2760 80 : CALL io_read_attint0(archiveID,'latharmsIndex',latharmsIndex)
2761 80 : CALL io_read_attint0(archiveID,'structureIndex',structureIndex)
2762 80 : CALL io_read_attint0(archiveID,'stepfunctionIndex',stepfunctionIndex)
2763 80 : CALL io_read_attint0(archiveID,'spins',jspins)
2764 80 : CALL io_read_attint0(archiveID,'iter',den%iter)
2765 :
2766 80 : WRITE(groupBName,'(a,i0)') '/structure-', structureIndex
2767 80 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupBName)))
2768 80 : IF(.NOT.l_exist) THEN
2769 0 : CALL juDFT_error("Structure entry "//TRIM(ADJUSTL(groupBName))//" does not exist",calledby ="readDensityHDF")
2770 : END IF
2771 80 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupBName)), groupBID, hdfError)
2772 80 : CALL io_read_attlog0(groupBID,'l_film',l_film)
2773 80 : CALL io_read_attint0(groupBID,'ntype',ntype)
2774 80 : CALL io_read_attint0(groupBID,'jmtd',jmtd)
2775 80 : CALL io_read_attint0(groupBID,'nmzd',nmzd)
2776 80 : CALL io_read_attint0(groupBID,'nmzxyd',nmzxyd)
2777 80 : CALL io_read_attint0(groupBID,'nmzxy',nmzxy)
2778 80 : CALL io_read_attint0(groupBID,'nmz',nmz)
2779 80 : CALL io_read_attint0(groupBID,'nvac',nvac)
2780 : !IF(io_attexists(groupBID,'od_nq2')) THEN
2781 : ! CALL io_read_attint0(groupBID,'od_nq2',od_nq2)
2782 : !END IF
2783 80 : IF(fileFormatVersion.GE.29) THEN
2784 80 : CALL io_read_attint0(groupBID,'n_u',n_u)
2785 80 : l_spinoffd_ldau = .false.
2786 80 : IF(io_attexists(groupBID,'ldau_spinoffd')) THEN
2787 80 : CALL io_read_attlog0(groupBID,'ldau_spinoffd',l_spinoffd_ldau)
2788 : ENDIF
2789 80 : IF(n_u.GT.0) THEN
2790 35 : ALLOCATE(ldau_AtomType(n_u), ldau_l(n_u), ldau_l_amf(n_u))
2791 28 : ALLOCATE(ldau_U(n_u), ldau_J(n_u))
2792 :
2793 14 : dimsInt(:1)=(/n_u/)
2794 7 : CALL h5dopen_f(groupBID, 'ldau_AtomType', ldau_AtomTypeSetID, hdfError)
2795 7 : CALL io_read_integer1(ldau_AtomTypeSetID,(/1/),dimsInt(:1),"ldau_AtomType",ldau_AtomType)
2796 7 : CALL h5dclose_f(ldau_AtomTypeSetID, hdfError)
2797 :
2798 14 : dimsInt(:1)=(/n_u/)
2799 7 : CALL h5dopen_f(groupBID, 'ldau_l', ldau_lSetID, hdfError)
2800 7 : CALL io_read_integer1(ldau_lSetID,(/1/),dimsInt(:1),"ldau_l",ldau_l)
2801 7 : CALL h5dclose_f(ldau_lSetID, hdfError)
2802 :
2803 14 : dimsInt(:1)=(/n_u/)
2804 7 : CALL h5dopen_f(groupBID, 'ldau_l_amf', ldau_l_amfSetID, hdfError)
2805 7 : CALL io_read_integer1(ldau_l_amfSetID,(/1/),dimsInt(:1),"ldau_l_amf",ldau_l_amf)
2806 7 : CALL h5dclose_f(ldau_l_amfSetID, hdfError)
2807 :
2808 14 : dimsInt(:1)=(/n_u/)
2809 7 : CALL h5dopen_f(groupBID, 'ldau_U', ldau_USetID, hdfError)
2810 7 : CALL io_read_real1(ldau_USetID,(/1/),dimsInt(:1),"ldau_U",ldau_U)
2811 7 : CALL h5dclose_f(ldau_USetID, hdfError)
2812 :
2813 14 : dimsInt(:1)=(/n_u/)
2814 7 : CALL h5dopen_f(groupBID, 'ldau_J', ldau_JSetID, hdfError)
2815 7 : CALL io_read_real1(ldau_JSetID,(/1/),dimsInt(:1),"ldau_J",ldau_J)
2816 70 : CALL h5dclose_f(ldau_JSetID, hdfError)
2817 : END IF
2818 : END IF
2819 :
2820 80 : IF(fileFormatVersion.GE.35) THEN
2821 80 : CALL io_read_attint0(groupBID,'n_v',n_v)
2822 80 : CALL io_read_attint0(groupBID,'n_vPairs',n_vPairs)
2823 :
2824 80 : IF(n_v.GT.0) THEN
2825 0 : ALLOCATE(ldav_AtomIndex(n_v),ldav_thisAtomL(n_v),ldav_otherAtomL(n_v),ldav_V(n_v),ldav_numOtherAtoms(n_v))
2826 0 : ALLOCATE(ldav_otherAtomIndices(n_vPairs),ldav_atomShifts(3,n_vPairs))
2827 :
2828 0 : dimsInt(:1)=(/n_v/)
2829 0 : CALL h5dopen_f(groupBID, 'ldav_AtomIndex', ldav_AtomIndexSetID, hdfError)
2830 0 : CALL io_read_integer1(ldav_AtomIndexSetID,(/1/),dimsInt(:1),"ldav_AtomIndex",ldav_AtomIndex)
2831 0 : CALL h5dclose_f(ldav_AtomIndexSetID, hdfError)
2832 :
2833 0 : dimsInt(:1)=(/n_v/)
2834 0 : CALL h5dopen_f(groupBID, 'ldav_thisAtomL', ldav_thisAtomLSetID, hdfError)
2835 0 : CALL io_read_integer1(ldav_thisAtomLSetID,(/1/),dimsInt(:1),"ldav_thisAtomL",ldav_thisAtomL)
2836 0 : CALL h5dclose_f(ldav_thisAtomLSetID, hdfError)
2837 :
2838 0 : dimsInt(:1)=(/n_v/)
2839 0 : CALL h5dopen_f(groupBID, 'ldav_otherAtomL', ldav_otherAtomLSetID, hdfError)
2840 0 : CALL io_read_integer1(ldav_otherAtomLSetID,(/1/),dimsInt(:1),"ldav_otherAtomL",ldav_otherAtomL)
2841 0 : CALL h5dclose_f(ldav_otherAtomLSetID, hdfError)
2842 :
2843 0 : dimsInt(:1)=(/n_v/)
2844 0 : CALL h5dopen_f(groupBID, 'ldav_numOtherAtoms', ldav_numOtherAtomsSetID, hdfError)
2845 0 : CALL io_read_integer1(ldav_numOtherAtomsSetID,(/1/),dimsInt(:1),"ldav_numOtherAtoms",ldav_numOtherAtoms)
2846 0 : CALL h5dclose_f(ldav_numOtherAtomsSetID, hdfError)
2847 :
2848 0 : dimsInt(:1)=(/n_v/)
2849 0 : CALL h5dopen_f(groupBID, 'ldav_V', ldav_VSetID, hdfError)
2850 0 : CALL io_read_real1(ldav_VSetID,(/1/),dimsInt(:1),"ldav_V",ldav_V)
2851 0 : CALL h5dclose_f(ldav_VSetID, hdfError)
2852 :
2853 0 : dimsInt(:1)=(/n_vPairs/)
2854 0 : CALL h5dopen_f(groupBID, 'ldav_otherAtomIndices', ldav_otherAtomIndicesSetID, hdfError)
2855 0 : CALL io_read_integer1(ldav_otherAtomIndicesSetID,(/1/),dimsInt(:1),"ldav_otherAtomIndices",ldav_otherAtomIndices)
2856 0 : CALL h5dclose_f(ldav_otherAtomIndicesSetID, hdfError)
2857 :
2858 0 : dimsInt(:2) = (/3,n_vPairs/)
2859 0 : CALL h5dopen_f(groupBID, 'ldav_atomShifts', ldav_atomShiftsSetID, hdfError)
2860 0 : CALL io_read_real2(ldav_atomShiftsSetID,(/1,1/),dimsInt(:2),"ldav_atomShifts",ldav_atomShifts)
2861 0 : CALL h5dclose_f(ldav_atomShiftsSetID, hdfError)
2862 : END IF
2863 : END IF
2864 80 : n_opc = 0
2865 80 : IF(fileFormatVersion.GE.34) THEN
2866 80 : CALL io_read_attint0(groupBID,'n_opc',n_opc)
2867 80 : IF(n_opc.GT.0) THEN
2868 5 : ALLOCATE(ldaopc_AtomType(n_opc), ldaopc_l(n_opc), ldaopc_n(n_opc))
2869 :
2870 2 : dimsInt(:1)=(/n_opc/)
2871 1 : CALL h5dopen_f(groupBID, 'ldaopc_AtomType', ldaopc_AtomTypeSetID, hdfError)
2872 1 : CALL io_read_integer1(ldaopc_AtomTypeSetID,(/1/),dimsInt(:1),"ldaopc_AtomType",ldaopc_AtomType)
2873 1 : CALL h5dclose_f(ldaopc_AtomTypeSetID, hdfError)
2874 :
2875 2 : dimsInt(:1)=(/n_opc/)
2876 1 : CALL h5dopen_f(groupBID, 'ldaopc_l', ldaopc_lSetID, hdfError)
2877 1 : CALL io_read_integer1(ldaopc_lSetID,(/1/),dimsInt(:1),"ldaopc_l",ldaopc_l)
2878 1 : CALL h5dclose_f(ldaopc_lSetID, hdfError)
2879 :
2880 2 : dimsInt(:1)=(/n_opc/)
2881 1 : CALL h5dopen_f(groupBID, 'ldaopc_n', ldaopc_nSetID, hdfError)
2882 1 : CALL io_read_integer1(ldaopc_nSetID,(/1/),dimsInt(:1),"ldaopc_n",ldaopc_n)
2883 6 : CALL h5dclose_f(ldaopc_nSetID, hdfError)
2884 : END IF
2885 : END IF
2886 80 : CALL h5gclose_f(groupBID, hdfError)
2887 :
2888 80 : WRITE(groupBName,'(a,i0)') '/latharms-', latharmsIndex
2889 80 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupBName)))
2890 80 : IF(.NOT.l_exist) THEN
2891 0 : CALL juDFT_error("Latharms entry "//TRIM(ADJUSTL(groupBName))//" does not exist",calledby ="readDensityHDF")
2892 : END IF
2893 80 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupBName)), groupBID, hdfError)
2894 80 : CALL io_read_attint0(groupBID,'nlhd',nlhd)
2895 80 : CALL h5gclose_f(groupBID, hdfError)
2896 :
2897 80 : WRITE(groupBName,'(a,i0)') '/stars-', starsIndex
2898 80 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupBName)))
2899 80 : IF(.NOT.l_exist) THEN
2900 0 : CALL juDFT_error("Stars entry "//TRIM(ADJUSTL(groupBName))//" does not exist",calledby ="readDensityHDF")
2901 : END IF
2902 80 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupBName)), groupBID, hdfError)
2903 80 : CALL io_read_attint0(groupBID,'ng3',ng3)
2904 80 : CALL io_read_attint0(groupBID,'ng2',ng2)
2905 : !IF(io_attexists(groupBID,'od_nq2')) THEN
2906 : ! CALL io_read_attint0(groupBID,'od_nq2',od_nq2)
2907 : !END IF
2908 80 : CALL h5gclose_f(groupBID, hdfError)
2909 :
2910 80 : CALL io_read_attreal0(groupID,'fermiEnergy',fermiEnergy)
2911 80 : CALL io_read_attlog0(groupID,'l_qfix',l_qfix)
2912 :
2913 80 : CALL io_read_attreal0(archiveID,'distance',lastDistance)
2914 :
2915 80 : jmtdOut = MIN(jmtd,atoms%jmtd)
2916 80 : ntypeOut = MIN(ntype,atoms%ntype)
2917 80 : nmzdOut = MIN(nmzd,vacuum%nmzd)
2918 80 : nmzxydOut = MIN(nmzxyd,vacuum%nmzxyd)
2919 80 : nlhdOut = MIN(nlhd,latharms%nlhd)
2920 80 : ng3Out = MIN(ng3,stars%ng3)
2921 80 : ng2Out = MIN(ng2,stars%ng2)
2922 80 : nmzOut = MIN(nmz,vacuum%nmz)
2923 80 : nvacOut = MIN(nvac,vacuum%nvac)
2924 80 : nmzxyOut = MIN(nmzxy,vacuum%nmzxy)
2925 80 : jspinsOut = MIN(jspins,input%jspins)
2926 :
2927 80 : l_DimChange = .FALSE.
2928 80 : IF(atoms%jmtd.NE.jmtd) l_DimChange = .TRUE.
2929 80 : IF(atoms%ntype.NE.ntype) l_DimChange = .TRUE.
2930 80 : IF(vacuum%nmzd.NE.nmzd) l_DimChange = .TRUE.
2931 80 : IF(vacuum%nmzxyd.NE.nmzxyd) l_DimChange = .TRUE.
2932 80 : IF(latharms%nlhd.NE.nlhd) l_DimChange = .TRUE.
2933 80 : IF(stars%ng3.NE.ng3) l_DimChange = .TRUE.
2934 80 : IF(stars%ng2.NE.ng2) l_DimChange = .TRUE.
2935 80 : IF(vacuum%nmz.NE.nmz) l_DimChange = .TRUE.
2936 80 : IF(vacuum%nvac.NE.nvac) l_DimChange = .TRUE.
2937 80 : IF(vacuum%nmzxy.NE.nmzxy) l_DimChange = .TRUE.
2938 80 : IF(input%jspins.NE.jspins) l_DimChange = .TRUE.
2939 :
2940 80 : l_mmpMatDimEquals = .TRUE.
2941 80 : IF(fileFormatVersion.GE.29) THEN
2942 80 : IF(atoms%n_u+atoms%n_hia.NE.n_u) THEN
2943 0 : l_DimChange = .TRUE.
2944 0 : l_mmpMatDimEquals = .FALSE.
2945 80 : ELSE IF ((densityType.EQ.DENSITY_TYPE_FFN_IN_const.OR.densityType.EQ.DENSITY_TYPE_FFN_OUT_const).AND.&
2946 : (localDensityType.NE.DENSITY_TYPE_FFN_IN_const.AND.localDensityType.NE.DENSITY_TYPE_FFN_OUT_const)) THEN
2947 6 : l_DimChange = .TRUE.
2948 6 : l_mmpMatDimEquals = .FALSE.
2949 74 : ELSE IF (input%ldauSpinoffd .NEQV. l_spinoffd_ldau) THEN
2950 0 : l_DimChange = .TRUE.
2951 0 : l_mmpMatDimEquals = .FALSE.
2952 : ELSE
2953 91 : DO i = 1, n_u
2954 17 : IF (atoms%lda_u(i)%atomType.NE.ldau_AtomType(i)) l_mmpMatDimEquals = .FALSE.
2955 17 : IF (atoms%lda_u(i)%l.NE.ldau_l(i)) l_mmpMatDimEquals = .FALSE.
2956 17 : l_amf_Temp = .FALSE.
2957 17 : IF(ldau_l_amf(i).EQ.1) l_amf_Temp = .TRUE.
2958 17 : IF (atoms%lda_u(i)%l_amf.NEQV.l_amf_Temp) l_mmpMatDimEquals = .FALSE. ! Am I sure about this? parameter change => dim change?
2959 17 : IF (ABS(atoms%lda_u(i)%u-ldau_U(i)).GT.1.0e-10) l_mmpMatDimEquals = .FALSE. ! Am I sure about this? parameter change => dim change?
2960 91 : IF (ABS(atoms%lda_u(i)%j-ldau_J(i)).GT.1.0e-10) l_mmpMatDimEquals = .FALSE. ! Am I sure about this? parameter change => dim change?
2961 : END DO
2962 74 : IF (.NOT.l_mmpMatDimEquals) l_DimChange = .TRUE.
2963 : END IF
2964 : END IF
2965 80 : l_nIJ_llp_mmpDimEquals = .TRUE.
2966 80 : IF(fileFormatVersion.GE.35) THEN
2967 80 : IF ((atoms%n_v.NE.n_v).OR.(atoms%n_vPairs.NE.n_vPairs)) THEN
2968 0 : l_DimChange = .TRUE.
2969 0 : l_nIJ_llp_mmpDimEquals = .FALSE.
2970 : ELSE
2971 : iPair = 0
2972 80 : DO i_v = 1, n_v
2973 : IF ((atoms%lda_v(i_v)%numOtherAtoms.NE.ldav_numOtherAtoms(i_v)).OR.&
2974 0 : (atoms%lda_v(i_v)%thisAtomL.NE.ldav_thisAtomL(i_v)).OR.&
2975 80 : (atoms%lda_v(i_v)%otherAtomL.NE.ldav_otherAtomL(i_v))) THEN
2976 0 : l_DimChange = .TRUE.
2977 0 : l_nIJ_llp_mmpDimEquals = .FALSE.
2978 : ! At the moment I don't issue a dim change if the V changes.
2979 : ELSE
2980 0 : DO iOtherAtom = 1, ldav_numOtherAtoms(i_v)
2981 0 : iPair = iPair + 1
2982 0 : IF ((atoms%lda_v(i_v)%otherAtomIndices(iOtherAtom).NE.ldav_otherAtomIndices(iPair)).OR.&
2983 0 : ANY(ABS(atoms%lda_v(i_v)%atomShifts(:,iOtherAtom)-ldav_atomShifts(:,iPair)).GT.1.0e-10)) THEN
2984 0 : l_DimChange = .TRUE.
2985 0 : l_nIJ_llp_mmpDimEquals = .FALSE.
2986 : END IF
2987 : END DO
2988 : END IF
2989 : END DO
2990 : END IF
2991 : END IF
2992 80 : IF(fileFormatVersion.GE.34) THEN
2993 80 : IF(atoms%n_opc.NE.n_opc) THEN
2994 0 : l_DimChange = .TRUE.
2995 0 : l_mmpMatDimEquals = .FALSE.
2996 : ELSE
2997 82 : DO i = 1, n_opc
2998 2 : IF (atoms%lda_opc(i)%atomType.NE.ldaopc_AtomType(i)) l_mmpMatDimEquals = .FALSE.
2999 2 : IF (atoms%lda_opc(i)%l.NE.ldaopc_l(i)) l_mmpMatDimEquals = .FALSE.
3000 82 : IF (atoms%lda_opc(i)%n.NE.ldaopc_n(i)) l_mmpMatDimEquals = .FALSE.
3001 : END DO
3002 80 : IF (.NOT.l_mmpMatDimEquals) l_DimChange = .TRUE.
3003 : END IF
3004 : END IF
3005 :
3006 9867516 : den%mt = 0.0
3007 480 : ALLOCATE(frTemp(jmtd,1:nlhd+1,ntype,1:jspins))
3008 400 : dimsInt(:4)=(/jmtd,nlhd+1,ntype,jspins/)
3009 80 : CALL h5dopen_f(groupID, 'fr', frSetID, hdfError)
3010 80 : CALL io_read_real4(frSetID,(/1,1,1,1/),dimsInt(:4),"frTemp",frTemp(:,:,:,:))
3011 80 : CALL h5dclose_f(frSetID, hdfError)
3012 : den%mt(1:jmtdOut,0:nlhdOut,1:ntypeOut,1:jspinsOut) =&
3013 6931444 : frTemp(1:jmtdOut,1:nlhdOut+1,1:ntypeOut,1:jspinsOut)
3014 80 : DEALLOCATE(frTemp)
3015 :
3016 80 : IF (PRESENT(denIm)) THEN
3017 0 : denIm%mt = 0.0
3018 0 : ALLOCATE(frTemp(jmtd,1:nlhd+1,ntype,1:jspins))
3019 0 : dimsInt(:4)=(/jmtd,nlhd+1,ntype,jspins/)
3020 0 : CALL h5dopen_f(groupID, 'frIm', frImSetID, hdfError)
3021 0 : CALL io_read_real4(frImSetID,(/1,1,1,1/),dimsInt(:4),"frImTemp",frTemp(:,:,:,:))
3022 0 : CALL h5dclose_f(frImSetID, hdfError)
3023 : denIm%mt(1:jmtdOut,0:nlhdOut,1:ntypeOut,1:jspinsOut) =&
3024 0 : frTemp(1:jmtdOut,1:nlhdOut+1,1:ntypeOut,1:jspinsOut)
3025 0 : DEALLOCATE(frTemp)
3026 : END IF
3027 :
3028 80 : IF ((localDensityType.EQ.DENSITY_TYPE_FFN_IN_const).OR.(localDensityType.EQ.DENSITY_TYPE_FFN_OUT_const)) THEN
3029 18 : ALLOCATE(frTemp(jmtd,1:nlhd+1,ntype,1:2))
3030 15 : dimsInt(:4)=(/jmtd,nlhd+1,ntype,2/)
3031 3 : CALL h5dopen_f(groupID, 'froff', frOffSetID, hdfError)
3032 3 : CALL io_read_real4(frOffSetID,(/1,1,1,1/),dimsInt(:4),"frTemp",frTemp(:,:,:,1:2))
3033 3 : CALL h5dclose_f(frOffSetID, hdfError)
3034 : den%mt(1:jmtdOut,0:nlhdOut,1:ntypeOut,3:4) =&
3035 491201 : frTemp(1:jmtdOut,1:nlhdOut+1,1:ntypeOut,1:2)
3036 3 : DEALLOCATE(frTemp)
3037 9 : IF (PRESENT(denIm)) THEN
3038 0 : ALLOCATE(frTemp(jmtd,1:nlhd+1,ntype,1:2))
3039 0 : dimsInt(:4)=(/jmtd,nlhd+1,ntype,2/)
3040 0 : CALL h5dopen_f(groupID, 'froffIm', frOffImSetID, hdfError)
3041 0 : CALL io_read_real4(frOffImSetID,(/1,1,1,1/),dimsInt(:4),"frImTemp",frTemp(:,:,:,1:2))
3042 0 : CALL h5dclose_f(frOffImSetID, hdfError)
3043 : denIm%mt(1:jmtdOut,0:nlhdOut,1:ntypeOut,3:4) =&
3044 0 : frTemp(1:jmtdOut,1:nlhdOut+1,1:ntypeOut,1:2)
3045 0 : DEALLOCATE(frTemp)
3046 : END IF
3047 : END IF
3048 :
3049 688292 : den%pw = CMPLX(0.0,0.0)
3050 320 : ALLOCATE(fpwTemp(ng3,jspins))
3051 320 : dimsInt(:3)=(/2,ng3,jspins/)
3052 80 : CALL h5dopen_f(groupID, 'fpw', fpwSetID, hdfError)
3053 80 : CALL io_read_complex2(fpwSetID,(/-1,1,1/),dimsInt(:3),"fpwTemp",fpwTemp(:,:jspins))
3054 80 : CALL h5dclose_f(fpwSetID, hdfError)
3055 500829 : den%pw(1:ng3Out,1:jspinsOut) = fpwTemp(1:ng3Out,1:jspinsOut)
3056 80 : DEALLOCATE(fpwTemp)
3057 :
3058 80 : IF (l_film) THEN
3059 1581362 : den%vac = CMPLX(0.0,0.0)
3060 66 : ALLOCATE(fvacTemp(nmzd,ng2,2,jspins))
3061 66 : dimsInt(:5)=(/2,nmzd,ng2,2,jspins/)
3062 11 : CALL h5dopen_f(groupID, 'fvac', fvacSetID, hdfError)
3063 11 : CALL io_read_complex4(fvacSetID,(/-1,1,1,1,1/),dimsInt(:5),"fvacTemp",fvacTemp(:,:,:,:jspins))
3064 11 : CALL h5dclose_f(fvacSetID, hdfError)
3065 : den%vac(1:nmzdOut,1:ng2Out,1:2,1:jspinsOut) =&
3066 1581362 : fvacTemp(1:nmzdOut,1:ng2Out,1:2,1:jspinsOut)
3067 33 : DEALLOCATE(fvacTemp)
3068 : END IF
3069 :
3070 : IF((localDensityType.EQ.DENSITY_TYPE_NOCO_IN_const).OR.&
3071 80 : (localDensityType.EQ.DENSITY_TYPE_NOCO_OUT_const).OR.(localDensityType.EQ.DENSITY_TYPE_FFN_IN_const).OR.&
3072 : (localDensityType.EQ.DENSITY_TYPE_FFN_OUT_const)) THEN
3073 :
3074 26340 : den%pw(:,3) = CMPLX(0.0,0.0)
3075 9 : ALLOCATE(cdomTemp(ng3))
3076 9 : dimsInt(:2)=(/2,ng3/)
3077 3 : CALL h5dopen_f(groupID, 'cdom', cdomSetID, hdfError)
3078 3 : CALL io_read_complex1(cdomSetID,(/-1,1/),dimsInt(:2),"cdomTemp",cdomTemp)
3079 3 : CALL h5dclose_f(cdomSetID, hdfError)
3080 26340 : den%pw(1:ng3Out,3) = cdomTemp(1:ng3Out)
3081 3 : DEALLOCATE(cdomTemp)
3082 :
3083 3 : IF (PRESENT(denIm)) THEN
3084 0 : den%pw(:,4) = CMPLX(0.0,0.0)
3085 0 : ALLOCATE(cdomTemp(ng3))
3086 0 : dimsInt(:2)=(/2,ng3/)
3087 0 : CALL h5dopen_f(groupID, 'cdom12', cdom12SetID, hdfError)
3088 0 : CALL io_read_complex1(cdom12SetID,(/-1,1/),dimsInt(:2),"cdom12Temp",cdomTemp)
3089 0 : CALL h5dclose_f(cdom12SetID, hdfError)
3090 0 : den%pw(1:ng3Out,4) = cdomTemp(1:ng3Out)
3091 0 : DEALLOCATE(cdomTemp)
3092 : END IF
3093 :
3094 9 : IF (l_film) THEN
3095 0 : den%vac(:,:,:,3) = CMPLX(0.0,0.0)
3096 : ! No change in od_nq2 allowed at the moment!
3097 0 : ALLOCATE(cdomvacTemp(nmz,ng2,nvac))
3098 0 : dimsInt(:4)=(/2,nmz,ng2,nvac/)
3099 0 : CALL h5dopen_f(groupID, 'cdomvac', cdomvacSetID, hdfError)
3100 0 : CALL io_read_complex3(cdomvacSetID,(/-1,1,1,1/),dimsInt(:4),"cdomvacTemp",cdomvacTemp)
3101 0 : CALL h5dclose_f(cdomvacSetID, hdfError)
3102 : den%vac(1:nmzOut,1:ng2Out,1:nvacOut,3) =&
3103 0 : cdomvacTemp(1:nmzOut,1:ng2Out,1:nvacOut)
3104 0 : DEALLOCATE(cdomvacTemp)
3105 : END IF
3106 : END IF
3107 :
3108 80 : IF((fileFormatVersion.GE.29).AND.(n_u+n_opc.GT.0)) THEN
3109 : IF((localDensityType.EQ.DENSITY_TYPE_FFN_IN_const).OR.&
3110 8 : (localDensityType.EQ.DENSITY_TYPE_FFN_OUT_const).OR.&
3111 : l_spinoffd_ldau) THEN
3112 0 : ALLOCATE (mmpMatTemp(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,n_u+n_opc,3))
3113 0 : dimsInt(:5)=(/2,2*lmaxU_const+1,2*lmaxU_const+1,n_u+n_opc,3/)
3114 0 : jspinsmmp = 3
3115 : ELSE
3116 32 : ALLOCATE (mmpMatTemp(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,n_u+n_opc,jspins))
3117 48 : dimsInt(:5)=(/2,2*lmaxU_const+1,2*lmaxU_const+1,n_u+n_opc,jspins/)
3118 8 : jspinsmmp = jspins
3119 : END IF
3120 8 : CALL h5dopen_f(groupID, 'mmpMat', mmpMatSetID, hdfError)
3121 8 : CALL io_read_complex4(mmpMatSetID,(/-1,1,1,1,1/),dimsInt(:5),"mmpMatTemp",mmpMatTemp)
3122 8 : CALL h5dclose_f(mmpMatSetID, hdfError)
3123 :
3124 1503 : den%mmpMat = cmplx_0
3125 8 : IF(l_mmpMatDimEquals) THEN
3126 1503 : den%mmpMat(:,:,:,1:jspinsmmp) = mmpMatTemp(:,:,:,1:jspinsmmp)
3127 : ELSE
3128 0 : DO i = 1, n_u
3129 0 : DO j = 1, atoms%n_u+atoms%n_hia
3130 0 : IF (atoms%lda_u(j)%atomType.NE.ldau_AtomType(i)) CYCLE
3131 0 : IF (atoms%lda_u(j)%l.NE.ldau_l(i)) CYCLE
3132 0 : den%mmpMat(:,:,j,1:jspinsmmp) = mmpMatTemp(:,:,i,1:jspinsmmp)
3133 : END DO
3134 : END DO
3135 0 : DO i = 1, n_opc
3136 0 : DO j = 1, atoms%n_opc
3137 0 : IF (atoms%lda_opc(j)%atomType.NE.ldaopc_AtomType(i)) CYCLE
3138 0 : IF (atoms%lda_opc(j)%l.NE.ldaopc_l(i)) CYCLE
3139 0 : den%mmpMat(:,:,j+atoms%n_u+atoms%n_hia,1:jspinsmmp) = mmpMatTemp(:,:,i+n_u,1:jspinsmmp)
3140 : END DO
3141 : END DO
3142 : END IF
3143 :
3144 8 : DEALLOCATE (mmpMatTemp)
3145 : END IF
3146 :
3147 80 : IF((fileFormatVersion.GE.35).AND.(n_v.GT.0)) THEN
3148 0 : ALLOCATE (nIJ_llp_mmpTemp(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,n_vPairs,jspins))
3149 0 : dimsInt(:5)=(/2,2*lmaxU_const+1,2*lmaxU_const+1,n_vPairs,jspins/)
3150 0 : CALL h5dopen_f(groupID, 'nIJ_llp_mmp', nIJ_llp_mmpSetID, hdfError)
3151 0 : CALL io_read_complex4(nIJ_llp_mmpSetID,(/-1,1,1,1,1/),dimsInt(:5),"nIJ_llp_mmpTemp",nIJ_llp_mmpTemp)
3152 0 : CALL h5dclose_f(nIJ_llp_mmpSetID, hdfError)
3153 0 : den%nIJ_llp_mmp = cmplx_0
3154 0 : IF(l_nIJ_llp_mmpDimEquals) THEN
3155 0 : den%nIJ_llp_mmp(:,:,:,:) = nIJ_llp_mmpTemp(:,:,:,:)
3156 : ELSE
3157 0 : WRITE(*,*) "Dimension change for nIJ_llp_mmp not implemented!"
3158 : END IF
3159 0 : DEALLOCATE (nIJ_llp_mmpTemp)
3160 : END IF
3161 :
3162 80 : CALL h5gclose_f(groupID, hdfError)
3163 80 : CALL h5gclose_f(archiveID, hdfError)
3164 :
3165 960 : END SUBROUTINE readDensityHDF
3166 :
3167 0 : SUBROUTINE readPotentialHDF(fileID, archiveName, potentialType,&
3168 0 : iter,fr,fpw,fz,fzxy,fvac,l_mtnoco)
3169 :
3170 : INTEGER(HID_T), INTENT(IN) :: fileID
3171 : INTEGER, INTENT(IN) :: potentialType
3172 : CHARACTER(LEN=*), INTENT(IN) :: archiveName
3173 : LOGICAL , INTENT(IN) :: l_mtNoco
3174 :
3175 : INTEGER, INTENT (OUT) :: iter
3176 :
3177 : REAL, INTENT (OUT) :: fr(:,:,:,:)
3178 : REAL, INTENT (OUT) :: fz(:,:,:)
3179 : COMPLEX, INTENT (OUT) :: fpw(:,:)
3180 : COMPLEX, INTENT (OUT) :: fzxy(:,:,:,:),fvac(:,:,:,:)
3181 :
3182 : INTEGER :: starsIndex, latharmsIndex, structureIndex, stepfunctionIndex
3183 : INTEGER :: jspins
3184 : INTEGER :: ntype,jmtd,nmzd,nmzxyd,nlhd,ng3,ng2
3185 : INTEGER :: nmz, nvac, nmzxy
3186 : LOGICAL :: l_film, l_exist
3187 : INTEGER(HID_T) :: archiveID, groupID, groupBID
3188 : INTEGER :: hdfError
3189 : CHARACTER(LEN=30) :: groupName, groupBName, potentialTypeName
3190 : INTEGER :: dimsInt(7)
3191 :
3192 : INTEGER(HID_T) :: frSetID
3193 : INTEGER(HID_T) :: fpwSetID
3194 : INTEGER(HID_T) :: fzSetID
3195 : INTEGER(HID_T) :: fzxySetID
3196 : INTEGER(HID_T) :: fvacSetID
3197 :
3198 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(archiveName)))
3199 0 : IF(.NOT.l_exist) THEN
3200 0 : CALL juDFT_error('density archive '//TRIM(ADJUSTL(archiveName))//' does not exist.' ,calledby ="readPotentialHDF")
3201 : END IF
3202 :
3203 0 : SELECT CASE (potentialType)
3204 : CASE(POTENTIAL_TYPE_IN_const)
3205 0 : potentialTypeName = '/in'
3206 : CASE(POTENTIAL_TYPE_OUT_const)
3207 0 : potentialTypeName = '/out'
3208 : CASE DEFAULT
3209 0 : CALL juDFT_error("Unknown potential type selected",calledby ="readPotentialHDF")
3210 : END SELECT
3211 :
3212 0 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(potentialTypeName))
3213 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3214 0 : IF(.NOT.l_exist) THEN
3215 0 : CALL juDFT_error('Potential entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readPotentialHDF")
3216 : END IF
3217 :
3218 0 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(archiveName)), archiveID, hdfError)
3219 0 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
3220 :
3221 0 : CALL io_read_attint0(archiveID,'starsIndex',starsIndex)
3222 0 : CALL io_read_attint0(archiveID,'latharmsIndex',latharmsIndex)
3223 0 : CALL io_read_attint0(archiveID,'structureIndex',structureIndex)
3224 0 : CALL io_read_attint0(archiveID,'stepfunctionIndex',stepfunctionIndex)
3225 0 : CALL io_read_attint0(archiveID,'spins',jspins)
3226 0 : CALL io_read_attint0(archiveID,'iter',iter)
3227 :
3228 0 : WRITE(groupBName,'(a,i0)') '/structure-', structureIndex
3229 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupBName)))
3230 0 : IF(.NOT.l_exist) THEN
3231 0 : CALL juDFT_error("Structure entry "//TRIM(ADJUSTL(groupBName))//" does not exist",calledby ="readPotentialHDF")
3232 : END IF
3233 0 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupBName)), groupBID, hdfError)
3234 0 : CALL io_read_attlog0(groupBID,'l_film',l_film)
3235 0 : CALL io_read_attint0(groupBID,'ntype',ntype)
3236 0 : CALL io_read_attint0(groupBID,'jmtd',jmtd)
3237 0 : CALL io_read_attint0(groupBID,'nmzd',nmzd)
3238 0 : CALL io_read_attint0(groupBID,'nmzxyd',nmzxyd)
3239 0 : CALL io_read_attint0(groupBID,'nmzxy',nmzxy)
3240 0 : CALL io_read_attint0(groupBID,'nmz',nmz)
3241 0 : CALL io_read_attint0(groupBID,'nvac',nvac)
3242 0 : CALL h5gclose_f(groupBID, hdfError)
3243 :
3244 0 : WRITE(groupBName,'(a,i0)') '/latharms-', latharmsIndex
3245 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupBName)))
3246 0 : IF(.NOT.l_exist) THEN
3247 0 : CALL juDFT_error("Latharms entry "//TRIM(ADJUSTL(groupBName))//" does not exist",calledby ="readPotentialHDF")
3248 : END IF
3249 0 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupBName)), groupBID, hdfError)
3250 0 : CALL io_read_attint0(groupBID,'nlhd',nlhd)
3251 0 : CALL h5gclose_f(groupBID, hdfError)
3252 :
3253 0 : WRITE(groupBName,'(a,i0)') '/stars-', starsIndex
3254 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupBName)))
3255 0 : IF(.NOT.l_exist) THEN
3256 0 : CALL juDFT_error("Stars entry "//TRIM(ADJUSTL(groupBName))//" does not exist",calledby ="readPotentialHDF")
3257 : END IF
3258 0 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupBName)), groupBID, hdfError)
3259 0 : CALL io_read_attint0(groupBID,'ng3',ng3)
3260 0 : CALL io_read_attint0(groupBID,'ng2',ng2)
3261 0 : CALL h5gclose_f(groupBID, hdfError)
3262 :
3263 0 : IF (.NOT.l_mtNoco) THEN
3264 0 : dimsInt(:4)=(/jmtd,nlhd+1,ntype,jspins/)
3265 0 : CALL h5dopen_f(groupID, 'fr', frSetID, hdfError)
3266 0 : CALL io_read_real4(frSetID,(/1,1,1,1/),dimsInt(:4),"fr",fr)
3267 0 : CALL h5dclose_f(frSetID, hdfError)
3268 : ELSE
3269 0 : dimsInt(:4)=(/jmtd,nlhd+1,ntype,jspins+2/)
3270 0 : CALL h5dopen_f(groupID, 'fr', frSetID, hdfError)
3271 0 : CALL io_read_real4(frSetID,(/1,1,1,1/),dimsInt(:4),"fr",fr)
3272 0 : CALL h5dclose_f(frSetID, hdfError)
3273 : END IF
3274 :
3275 :
3276 0 : dimsInt(:3)=(/2,ng3,jspins/)
3277 0 : CALL h5dopen_f(groupID, 'fpw', fpwSetID, hdfError)
3278 0 : CALL io_read_complex2(fpwSetID,(/-1,1,1/),dimsInt(:3),"fpw",fpw)
3279 0 : CALL h5dclose_f(fpwSetID, hdfError)
3280 :
3281 0 : IF (l_film) THEN
3282 0 : dimsInt(:3)=(/nmzd,2,jspins/)
3283 0 : CALL h5dopen_f(groupID, 'fz', fzSetID, hdfError)
3284 0 : CALL io_read_real3(fzSetID,(/1,1,1/),dimsInt(:3),"fz",fz)
3285 0 : CALL h5dclose_f(fzSetID, hdfError)
3286 :
3287 0 : dimsInt(:5)=(/2,nmzxyd,ng2-1,2,jspins/)
3288 0 : CALL h5dopen_f(groupID, 'fzxy', fzxySetID, hdfError)
3289 0 : CALL io_read_complex4(fzxySetID,(/-1,1,1,1,1/),dimsInt(:5),"fzxy",fzxy)
3290 0 : CALL h5dclose_f(fzxySetID, hdfError)
3291 :
3292 0 : dimsInt(:5)=(/2,nmzd,ng2,2,jspins/)
3293 0 : CALL h5dopen_f(groupID, 'fvac', fvacSetID, hdfError)
3294 0 : CALL io_read_complex4(fvacSetID,(/-1,1,1,1,1/),dimsInt(:5),"fvac",fvac)
3295 0 : CALL h5dclose_f(fvacSetID, hdfError)
3296 : END IF
3297 :
3298 0 : CALL h5gclose_f(groupID, hdfError)
3299 0 : CALL h5gclose_f(archiveID, hdfError)
3300 :
3301 0 : END SUBROUTINE readPotentialHDF
3302 :
3303 :
3304 339 : SUBROUTINE peekDensityEntryHDF(fileID, archiveName, densityType,&
3305 : iter, starsIndex, latharmsIndex, structureIndex,&
3306 : stepfunctionIndex, previousDensityIndex, jspins,&
3307 : date, time, distance, fermiEnergy,l_qfix, mmpmatDistance,&
3308 : occDistance)
3309 :
3310 : INTEGER(HID_T), INTENT(IN) :: fileID
3311 : INTEGER, INTENT(IN) :: densityType
3312 : CHARACTER(LEN=*), INTENT(IN) :: archiveName
3313 :
3314 : INTEGER, INTENT(OUT),OPTIONAL :: date, time, iter
3315 : INTEGER, INTENT(OUT),OPTIONAL :: starsIndex, latharmsIndex, structureIndex, stepfunctionIndex
3316 : INTEGER, INTENT(OUT),OPTIONAL :: previousDensityIndex, jspins
3317 : REAL, INTENT(OUT),OPTIONAL :: fermiEnergy, distance
3318 : REAL, INTENT(OUT),OPTIONAL :: mmpmatDistance, occDistance
3319 : LOGICAL, INTENT(OUT),OPTIONAL :: l_qfix
3320 :
3321 : INTEGER :: localDensityType
3322 : LOGICAL :: l_exist
3323 : INTEGER(HID_T) :: archiveID, groupID
3324 : INTEGER :: hdfError
3325 : CHARACTER(LEN=30) :: groupName, densityTypeName
3326 :
3327 113 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(archiveName)))
3328 113 : IF(.NOT.l_exist) THEN
3329 0 : CALL juDFT_error('density archive '//TRIM(ADJUSTL(archiveName))//' does not exist.' ,calledby ="peekDensityEntryHDF")
3330 : END IF
3331 :
3332 113 : localDensityType = densityType
3333 78 : SELECT CASE (densityType)
3334 : CASE(DENSITY_TYPE_UNDEFINED_const)
3335 78 : densityTypeName = ''
3336 : CASE(DENSITY_TYPE_IN_const)
3337 9 : densityTypeName = '/in'
3338 : CASE(DENSITY_TYPE_OUT_const)
3339 0 : densityTypeName = '/out'
3340 : CASE(DENSITY_TYPE_NOCO_IN_const)
3341 0 : densityTypeName = '/noco_in'
3342 0 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
3343 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3344 0 : IF(.NOT.l_exist) THEN
3345 0 : localDensityType = DENSITY_TYPE_IN_const
3346 0 : densityTypeName = '/in'
3347 : END IF
3348 : CASE(DENSITY_TYPE_NOCO_OUT_const)
3349 0 : densityTypeName = '/noco_out'
3350 0 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
3351 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3352 0 : IF(.NOT.l_exist) THEN
3353 0 : localDensityType = DENSITY_TYPE_OUT_const
3354 0 : densityTypeName = '/out'
3355 : END IF
3356 : CASE(DENSITY_TYPE_FFN_IN_const)
3357 26 : densityTypeName = '/ffn_in'
3358 26 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
3359 26 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3360 26 : IF(.NOT.l_exist) THEN
3361 26 : localDensityType = DENSITY_TYPE_NOCO_IN_const
3362 26 : densityTypeName = '/noco_in'
3363 : END IF
3364 26 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
3365 26 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3366 26 : IF(.NOT.l_exist) THEN
3367 21 : localDensityType = DENSITY_TYPE_IN_const
3368 21 : densityTypeName = '/in'
3369 : END IF
3370 : CASE(DENSITY_TYPE_FFN_OUT_const)
3371 0 : densityTypeName = '/ffn_out'
3372 0 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
3373 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3374 0 : IF(.NOT.l_exist) THEN
3375 0 : localDensityType = DENSITY_TYPE_NOCO_OUT_const
3376 0 : densityTypeName = '/noco_out'
3377 : END IF
3378 0 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
3379 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3380 0 : IF(.NOT.l_exist) THEN
3381 0 : localDensityType = DENSITY_TYPE_OUT_const
3382 0 : densityTypeName = '/out'
3383 : END IF
3384 : CASE(DENSITY_TYPE_PRECOND_const)
3385 0 : densityTypeName = '/precond'
3386 : CASE DEFAULT
3387 113 : CALL juDFT_error("Unknown density type selected",calledby ="peekDensityEntryHDF")
3388 : END SELECT
3389 :
3390 113 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
3391 113 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3392 113 : IF(.NOT.l_exist) THEN
3393 0 : CALL juDFT_error('density entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="peekDensityEntryHDF")
3394 : END IF
3395 :
3396 113 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(archiveName)), archiveID, hdfError)
3397 113 : CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
3398 :
3399 113 : IF (PRESENT(previousDensityIndex)) CALL io_read_attint0(archiveID,'previousDensityIndex',previousDensityIndex)
3400 113 : IF (PRESENT(starsIndex)) CALL io_read_attint0(archiveID,'starsIndex',starsIndex)
3401 113 : IF (PRESENT(latharmsIndex)) CALL io_read_attint0(archiveID,'latharmsIndex',latharmsIndex)
3402 113 : IF (PRESENT(structureIndex)) CALL io_read_attint0(archiveID,'structureIndex',structureIndex)
3403 113 : IF (PRESENT(stepfunctionIndex)) CALL io_read_attint0(archiveID,'stepfunctionIndex',stepfunctionIndex)
3404 113 : IF (PRESENT(jspins)) CALL io_read_attint0(archiveID,'spins',jspins)
3405 113 : IF (PRESENT(iter)) CALL io_read_attint0(archiveID,'iter',iter)
3406 113 : IF (PRESENT(date)) CALL io_read_attint0(archiveID,'date',date)
3407 113 : IF (PRESENT(time)) CALL io_read_attint0(archiveID,'time',time)
3408 113 : IF (PRESENT(distance)) CALL io_read_attreal0(archiveID,'distance',distance)
3409 :
3410 113 : IF(PRESENT(mmpmatDistance)) THEN
3411 0 : IF(io_attexists(archiveID,'mmpmatDistance')) THEN
3412 0 : CALL io_read_attreal0(archiveID,'mmpmatDistance',mmpmatDistance)
3413 : ELSE
3414 0 : mmpmatDistance = -1.0
3415 : ENDIF
3416 : ENDIF
3417 113 : IF(PRESENT(occDistance)) THEN
3418 0 : IF(io_attexists(archiveID,'occDistance')) THEN
3419 0 : CALL io_read_attreal0(archiveID,'occDistance',occDistance)
3420 : ELSE
3421 0 : occDistance = -1.0
3422 : ENDIF
3423 : ENDIF
3424 :
3425 113 : IF (densityType.NE.DENSITY_TYPE_UNDEFINED_const) THEN
3426 35 : IF (PRESENT(fermiEnergy)) CALL io_read_attreal0(groupID,'fermiEnergy',fermiEnergy)
3427 35 : IF (PRESENT(l_qfix)) CALL io_read_attlog0(groupID,'l_qfix',l_qfix)
3428 : END IF
3429 :
3430 113 : CALL h5gclose_f(groupID, hdfError)
3431 113 : CALL h5gclose_f(archiveID, hdfError)
3432 :
3433 113 : END SUBROUTINE peekDensityEntryHDF
3434 :
3435 336 : SUBROUTINE writeCoreDensityHDF(fileID,input,atoms,rhcs,tecs,qints)
3436 : use m_types_atoms
3437 : use m_types_input
3438 : TYPE(t_atoms), INTENT(IN) :: atoms
3439 : TYPE(t_input), INTENT(IN) :: input
3440 :
3441 :
3442 : INTEGER(HID_T), INTENT(IN) :: fileID
3443 : REAL, INTENT(IN) :: rhcs(:,:,:)!(atoms%msh,atoms%ntype,input%jspins)
3444 : REAL, INTENT(IN) :: tecs(:,:)!(atoms%ntype,input%jspins)
3445 : REAL, INTENT(IN) :: qints(:,:)!(atoms%ntype,input%jspins)
3446 :
3447 : INTEGER hdfError
3448 : INTEGER(HID_T) cdncGroupID, rhcsSpaceID, rhcsSetID
3449 : INTEGER(HID_T) tecsSpaceID, tecsSetID, qintsSpaceID, qintsSetID
3450 : INTEGER jspdTemp, ntypeTemp, jmtdTemp
3451 : LOGICAL l_exist, l_delete
3452 : INTEGER(HSIZE_T) :: dims(7)
3453 : INTEGER :: dimsInt(7)
3454 :
3455 336 : l_delete = .FALSE.
3456 336 : l_exist = io_groupexists(fileID,'/cdnc')
3457 :
3458 336 : IF(l_exist) THEN
3459 272 : CALL h5gopen_f(fileID, '/cdnc', cdncGroupID, hdfError)
3460 :
3461 272 : CALL io_read_attint0(cdncGroupID,'jspd',jspdTemp)
3462 272 : CALL io_read_attint0(cdncGroupID,'ntype',ntypeTemp)
3463 272 : CALL io_read_attint0(cdncGroupID,'jmtd',jmtdTemp)
3464 :
3465 272 : CALL h5gclose_f(cdncGroupID, hdfError)
3466 :
3467 272 : IF (jspdTemp.NE.input%jspins) l_delete = .TRUE.
3468 272 : IF (ntypeTemp.NE.atoms%ntype) l_delete = .TRUE.
3469 272 : IF (jmtdTemp.NE.atoms%jmtd) l_delete = .TRUE.
3470 :
3471 272 : IF(l_delete) THEN
3472 1 : CALL h5ldelete_f(fileID, '/cdnc', hdfError)
3473 : l_exist = .FALSE.
3474 : END IF
3475 : END IF
3476 :
3477 2883 : IF(l_exist) THEN ! replace current core density
3478 271 : CALL h5gopen_f(fileID, '/cdnc', cdncGroupID, hdfError)
3479 :
3480 271 : CALL io_write_attint0(cdncGroupID,'jspd',input%jspins)
3481 271 : CALL io_write_attint0(cdncGroupID,'ntype',atoms%ntype)
3482 271 : CALL io_write_attint0(cdncGroupID,'jmtd',atoms%jmtd)
3483 :
3484 1084 : dimsInt(:3)=(/atoms%jmtd,atoms%ntype,input%jspins/)
3485 271 : CALL h5dopen_f(cdncGroupID, 'rhcs', rhcsSetID, hdfError)
3486 271 : CALL io_write_real3(rhcsSetID,(/1,1,1/),dimsInt(:3),"rhcs",rhcs(:dimsInt(1),:dimsInt(2),:dimsInt(3)))
3487 271 : CALL h5dclose_f(rhcsSetID, hdfError)
3488 :
3489 813 : dimsInt(:2)=(/atoms%ntype,input%jspins/)
3490 271 : CALL h5dopen_f(cdncGroupID, 'tecs', tecsSetID, hdfError)
3491 271 : CALL io_write_real2(tecsSetID,(/1,1/),dimsInt(:2),"tecs",tecs)
3492 271 : CALL h5dclose_f(tecsSetID, hdfError)
3493 :
3494 813 : dimsInt(:2)=(/atoms%ntype,input%jspins/)
3495 271 : CALL h5dopen_f(cdncGroupID, 'qints', qintsSetID, hdfError)
3496 271 : CALL io_write_real2(qintsSetID,(/1,1/),dimsInt(:2),"qints",qints)
3497 271 : CALL h5dclose_f(qintsSetID, hdfError)
3498 :
3499 271 : CALL h5gclose_f(cdncGroupID, hdfError)
3500 : ELSE ! write new core density
3501 65 : CALL h5gcreate_f(fileID, '/cdnc', cdncGroupID, hdfError)
3502 :
3503 65 : CALL io_write_attint0(cdncGroupID,'jspd',input%jspins)
3504 65 : CALL io_write_attint0(cdncGroupID,'ntype',atoms%ntype)
3505 65 : CALL io_write_attint0(cdncGroupID,'jmtd',atoms%jmtd)
3506 :
3507 260 : dims(:3)=(/atoms%jmtd,atoms%ntype,input%jspins/)
3508 520 : dimsInt = dims
3509 65 : CALL h5screate_simple_f(3,dims(:3),rhcsSpaceID,hdfError)
3510 65 : CALL h5dcreate_f(cdncGroupID, "rhcs", H5T_NATIVE_DOUBLE, rhcsSpaceID, rhcsSetID, hdfError)
3511 65 : CALL h5sclose_f(rhcsSpaceID,hdfError)
3512 65 : CALL io_write_real3(rhcsSetID,(/1,1,1/),dimsInt(:3),"rhcs",rhcs(:dimsInt(1),:dimsInt(2),:dimsInt(3)))
3513 65 : CALL h5dclose_f(rhcsSetID, hdfError)
3514 :
3515 195 : dims(:2)=(/atoms%ntype,input%jspins/)
3516 520 : dimsInt = dims
3517 65 : CALL h5screate_simple_f(2,dims(:2),tecsSpaceID,hdfError)
3518 65 : CALL h5dcreate_f(cdncGroupID, "tecs", H5T_NATIVE_DOUBLE, tecsSpaceID, tecsSetID, hdfError)
3519 65 : CALL h5sclose_f(tecsSpaceID,hdfError)
3520 65 : CALL io_write_real2(tecsSetID,(/1,1/),dimsInt(:2),"tecs",tecs)
3521 65 : CALL h5dclose_f(tecsSetID, hdfError)
3522 :
3523 195 : dims(:2)=(/atoms%ntype,input%jspins/)
3524 520 : dimsInt = dims
3525 65 : CALL h5screate_simple_f(2,dims(:2),qintsSpaceID,hdfError)
3526 65 : CALL h5dcreate_f(cdncGroupID, "qints", H5T_NATIVE_DOUBLE, qintsSpaceID, qintsSetID, hdfError)
3527 65 : CALL h5sclose_f(qintsSpaceID,hdfError)
3528 65 : CALL io_write_real2(qintsSetID,(/1,1/),dimsInt(:2),"qints",qints)
3529 65 : CALL h5dclose_f(qintsSetID, hdfError)
3530 :
3531 65 : CALL h5gclose_f(cdncGroupID, hdfError)
3532 : END IF
3533 336 : END SUBROUTINE writeCoreDensityHDF
3534 :
3535 948 : SUBROUTINE readCoreDensityHDF(fileID,input,atoms,rhcs,tecs,qints)
3536 : use m_types_atoms
3537 : use m_types_input
3538 :
3539 : TYPE(t_atoms), INTENT(IN) :: atoms
3540 : TYPE(t_input), INTENT(IN) :: input
3541 :
3542 :
3543 : INTEGER(HID_T), INTENT(IN) :: fileID
3544 : REAL, INTENT(OUT) :: rhcs(atoms%jmtd,atoms%ntype,input%jspins)
3545 : REAL, INTENT(OUT) :: tecs(atoms%ntype,input%jspins)
3546 : REAL, INTENT(OUT) :: qints(atoms%ntype,input%jspins)
3547 :
3548 : INTEGER hdfError
3549 : INTEGER(HID_T) cdncGroupID, rhcsSetID, tecsSetID, qintsSetID
3550 : INTEGER jspdTemp, ntypeTemp, jmtdTemp
3551 : LOGICAL l_exist
3552 : INTEGER :: dimsInt(7)
3553 :
3554 79 : l_exist = io_groupexists(fileID,'/cdnc')
3555 79 : IF(.NOT.l_exist) THEN
3556 0 : CALL juDFT_error("no core density found",calledby ="readCoreDensityHDF")
3557 : END IF
3558 :
3559 79 : CALL h5gopen_f(fileID, '/cdnc', cdncGroupID, hdfError)
3560 :
3561 79 : CALL io_read_attint0(cdncGroupID,'jspd',jspdTemp)
3562 79 : CALL io_read_attint0(cdncGroupID,'ntype',ntypeTemp)
3563 79 : CALL io_read_attint0(cdncGroupID,'jmtd',jmtdTemp)
3564 :
3565 79 : IF(jspdTemp.NE.input%jspins) CALL juDFT_error("jspd is inconsistent",calledby ="readCoreDensityHDF")
3566 79 : IF(ntypeTemp.NE.atoms%ntype) CALL juDFT_error("ntype is inconsistent",calledby ="readCoreDensityHDF")
3567 79 : IF(jmtdTemp.NE.atoms%jmtd) CALL juDFT_error("jmtd is inconsistent",calledby ="readCoreDensityHDF")
3568 :
3569 316 : dimsInt(:3)=(/atoms%jmtd,atoms%ntype,input%jspins/)
3570 79 : CALL h5dopen_f(cdncGroupID, 'rhcs', rhcsSetID, hdfError)
3571 79 : CALL io_read_real3(rhcsSetID,(/1,1,1/),dimsInt(:3),"rhcs",rhcs)
3572 79 : CALL h5dclose_f(rhcsSetID, hdfError)
3573 :
3574 237 : dimsInt(:2)=(/atoms%ntype,input%jspins/)
3575 79 : CALL h5dopen_f(cdncGroupID, 'tecs', tecsSetID, hdfError)
3576 79 : CALL io_read_real2(tecsSetID,(/1,1/),dimsInt(:2),"tecs",tecs)
3577 79 : CALL h5dclose_f(tecsSetID, hdfError)
3578 :
3579 237 : dimsInt(:2)=(/atoms%ntype,input%jspins/)
3580 79 : CALL h5dopen_f(cdncGroupID, 'qints', qintsSetID, hdfError)
3581 79 : CALL io_read_real2(qintsSetID,(/1,1/),dimsInt(:2),"qints",qints)
3582 79 : CALL h5dclose_f(qintsSetID, hdfError)
3583 :
3584 79 : CALL h5gclose_f(cdncGroupID, hdfError)
3585 :
3586 79 : END SUBROUTINE readCoreDensityHDF
3587 :
3588 0 : LOGICAL FUNCTION deleteDensityEntryHDF(fileID,archiveName)
3589 :
3590 : INTEGER(HID_T), INTENT(IN) :: fileID
3591 : CHARACTER(LEN=*), INTENT(IN) :: archiveName
3592 :
3593 : INTEGER :: hdfError
3594 : LOGICAL :: l_exist
3595 :
3596 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(archiveName)))
3597 0 : IF(.NOT.l_exist) THEN
3598 0 : deleteDensityEntryHDF = .FALSE.
3599 : RETURN
3600 : END IF
3601 :
3602 0 : CALL h5ldelete_f(fileID, archiveName, hdfError)
3603 :
3604 0 : deleteDensityEntryHDF = .TRUE.
3605 :
3606 0 : END FUNCTION deleteDensityEntryHDF
3607 :
3608 0 : SUBROUTINE deleteObsoleteDensityMetadataHDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
3609 : currentStepfunctionIndex,lastDensityIndex)
3610 :
3611 : INTEGER(HID_T), INTENT(IN) :: fileID
3612 : INTEGER, INTENT(IN) :: currentStarsIndex, currentLatharmsIndex
3613 : INTEGER, INTENT(IN) :: currentStructureIndex, currentStepfunctionIndex
3614 : INTEGER, INTENT(IN) :: lastDensityIndex
3615 :
3616 : INTEGER :: iDen
3617 : INTEGER :: starsIndex, latharmsIndex
3618 : INTEGER :: structureIndex, stepfunctionIndex
3619 : INTEGER :: hdfError
3620 : LOGICAL :: l_exist
3621 : CHARACTER(LEN=30) :: archiveName, groupname
3622 :
3623 0 : LOGICAL :: neededStars(currentStarsIndex)
3624 0 : LOGICAL :: neededLatharms(currentLatharmsIndex)
3625 0 : LOGICAL :: neededStructures(currentStructureIndex)
3626 0 : LOGICAL :: neededStepfunctions(currentStepfunctionIndex)
3627 :
3628 0 : neededStars(:) = .FALSE.
3629 0 : neededLatharms(:) = .FALSE.
3630 0 : neededStructures(:) = .FALSE.
3631 0 : neededStepfunctions(:) = .FALSE.
3632 :
3633 0 : DO iDen = 1, lastDensityIndex
3634 0 : archiveName = ''
3635 0 : WRITE(archiveName,'(a,i0)') '/cdn-', iDen
3636 :
3637 0 : l_exist = isDensityEntryPresentHDF(fileID,archiveName,DENSITY_TYPE_UNDEFINED_const)
3638 0 : IF(.NOT.l_exist) THEN
3639 : CYCLE
3640 : END IF
3641 :
3642 : CALL peekDensityEntryHDF(fileID, archiveName, DENSITY_TYPE_UNDEFINED_const,&
3643 : starsIndex=starsIndex, latharmsIndex=latharmsIndex, &
3644 0 : structureIndex=structureIndex,stepfunctionIndex=stepfunctionIndex)
3645 0 : neededStars(starsIndex) = .TRUE.
3646 0 : neededLatharms(latharmsIndex) = .TRUE.
3647 0 : neededStructures(structureIndex) = .TRUE.
3648 0 : neededStepfunctions(stepfunctionIndex) = .TRUE.
3649 : END DO
3650 :
3651 0 : DO starsIndex = 1, currentStarsIndex
3652 0 : IF (neededStars(starsIndex)) CYCLE
3653 0 : groupname = ''
3654 0 : WRITE(groupname,'(a,i0)') '/stars-', starsIndex
3655 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3656 0 : IF (l_exist) THEN
3657 0 : CALL h5ldelete_f(fileID, groupname, hdfError)
3658 : END IF
3659 : END DO
3660 :
3661 0 : DO latharmsIndex = 1, currentLatharmsIndex
3662 0 : IF (neededLatharms(latharmsIndex)) CYCLE
3663 0 : groupname = ''
3664 0 : WRITE(groupname,'(a,i0)') '/latharms-', latharmsIndex
3665 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3666 0 : IF (l_exist) THEN
3667 0 : CALL h5ldelete_f(fileID, groupname, hdfError)
3668 : END IF
3669 : END DO
3670 :
3671 0 : DO structureIndex = 1, currentStructureIndex
3672 0 : IF (neededStructures(structureIndex)) CYCLE
3673 0 : groupname = ''
3674 0 : WRITE(groupname,'(a,i0)') '/structure-', structureIndex
3675 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3676 0 : IF (l_exist) THEN
3677 0 : CALL h5ldelete_f(fileID, groupname, hdfError)
3678 : END IF
3679 : END DO
3680 :
3681 0 : DO stepfunctionIndex = 1, currentStepfunctionIndex
3682 0 : IF (neededStepfunctions(stepfunctionIndex)) CYCLE
3683 0 : groupname = ''
3684 0 : WRITE(groupname,'(a,i0)') '/stepfunction-', stepfunctionIndex
3685 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3686 0 : IF (l_exist) THEN
3687 0 : CALL h5ldelete_f(fileID, groupname, hdfError)
3688 : END IF
3689 : END DO
3690 :
3691 0 : END SUBROUTINE deleteObsoleteDensityMetadataHDF
3692 :
3693 158 : LOGICAL FUNCTION isCoreDensityPresentHDF()
3694 :
3695 : INTEGER(HID_T) :: fileID
3696 : INTEGER :: currentStarsIndex,currentLatharmsIndex
3697 : INTEGER :: currentStructureIndex, currentStepfunctionIndex
3698 : INTEGER :: readDensityIndex, lastDensityIndex
3699 : LOGICAL :: l_exist
3700 :
3701 79 : INQUIRE(FILE='cdn.hdf',EXIST=l_exist)
3702 79 : IF(.NOT.l_exist) THEN
3703 79 : isCoreDensityPresentHDF = .FALSE.
3704 : RETURN
3705 : END IF
3706 : CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
3707 79 : currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
3708 79 : isCoreDensityPresentHDF = io_groupexists(fileID,'/cdnc')
3709 79 : CALL closeCDNPOT_HDF(fileID)
3710 79 : END FUNCTION
3711 :
3712 159 : LOGICAL FUNCTION isDensityEntryPresentHDF(fileID,archiveName,densityType)
3713 :
3714 : INTEGER(HID_T), INTENT(IN) :: fileID
3715 : INTEGER , INTENT(IN) :: densityType
3716 : CHARACTER(LEN=*), INTENT(IN) :: archiveName
3717 :
3718 : INTEGER :: localDensityType
3719 : CHARACTER(LEN=30) :: groupName, densityTypeName
3720 : LOGICAL :: l_exist
3721 :
3722 159 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(archiveName)))
3723 159 : IF(.NOT.l_exist) THEN
3724 159 : isDensityEntryPresentHDF = .FALSE.
3725 : RETURN
3726 : END IF
3727 :
3728 158 : localDensityType = densityType
3729 9 : SELECT CASE (densityType)
3730 : CASE(DENSITY_TYPE_FFN_IN_const)
3731 9 : densityTypeName = '/ffn_in'
3732 9 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
3733 9 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3734 9 : IF(.NOT.l_exist) THEN
3735 6 : localDensityType = DENSITY_TYPE_NOCO_IN_const
3736 6 : densityTypeName = '/noco_in'
3737 : END IF
3738 9 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
3739 9 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3740 9 : IF(.NOT.l_exist) THEN
3741 6 : localDensityType = DENSITY_TYPE_IN_const
3742 6 : densityTypeName = '/in'
3743 : END IF
3744 : CASE(DENSITY_TYPE_FFN_OUT_const)
3745 0 : densityTypeName = '/ffn_out'
3746 0 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
3747 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3748 0 : IF(.NOT.l_exist) THEN
3749 0 : localDensityType = DENSITY_TYPE_NOCO_OUT_const
3750 0 : densityTypeName = '/noco_out'
3751 : END IF
3752 0 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
3753 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3754 0 : IF(.NOT.l_exist) THEN
3755 0 : localDensityType = DENSITY_TYPE_OUT_const
3756 0 : densityTypeName = '/out'
3757 : END IF
3758 : CASE(DENSITY_TYPE_UNDEFINED_const)
3759 78 : densityTypeName = ''
3760 : CASE(DENSITY_TYPE_IN_const)
3761 54 : densityTypeName = '/in'
3762 : CASE(DENSITY_TYPE_OUT_const)
3763 0 : densityTypeName = '/out'
3764 : CASE(DENSITY_TYPE_NOCO_IN_const)
3765 17 : densityTypeName = '/noco_in'
3766 17 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
3767 17 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3768 17 : IF(.NOT.l_exist) THEN
3769 17 : localDensityType = DENSITY_TYPE_IN_const
3770 17 : densityTypeName = '/in'
3771 : END IF
3772 : CASE(DENSITY_TYPE_NOCO_OUT_const)
3773 0 : densityTypeName = '/noco_out'
3774 0 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
3775 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3776 0 : IF(.NOT.l_exist) THEN
3777 0 : localDensityType = DENSITY_TYPE_OUT_const
3778 0 : densityTypeName = '/out'
3779 : END IF
3780 : CASE(DENSITY_TYPE_PRECOND_const)
3781 0 : densityTypeName = '/precond'
3782 : CASE DEFAULT
3783 158 : CALL juDFT_error("Unknown density type selected",calledby ="isDensityEntryPresentHDF")
3784 : END SELECT
3785 :
3786 158 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
3787 158 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3788 :
3789 158 : isDensityEntryPresentHDF = l_exist
3790 159 : END FUNCTION
3791 :
3792 0 : LOGICAL FUNCTION isPotentialEntryPresentHDF(fileID,archiveName,potentialType)
3793 :
3794 : INTEGER(HID_T), INTENT(IN) :: fileID
3795 : INTEGER , INTENT(IN) :: potentialType
3796 : CHARACTER(LEN=*), INTENT(IN) :: archiveName
3797 :
3798 : CHARACTER(LEN=30) :: groupName, potentialTypeName
3799 : LOGICAL :: l_exist
3800 :
3801 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(archiveName)))
3802 0 : IF(.NOT.l_exist) THEN
3803 0 : isPotentialEntryPresentHDF = .FALSE.
3804 : RETURN
3805 : END IF
3806 :
3807 0 : SELECT CASE (potentialType)
3808 : CASE(POTENTIAL_TYPE_IN_const)
3809 0 : potentialTypeName = '/in'
3810 : CASE(POTENTIAL_TYPE_OUT_const)
3811 0 : potentialTypeName = '/out'
3812 : CASE DEFAULT
3813 0 : CALL juDFT_error("Unknown potential type selected",calledby ="isPotentialEntryPresentHDF")
3814 : END SELECT
3815 :
3816 0 : groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(potentialTypeName))
3817 0 : l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
3818 :
3819 0 : isPotentialEntryPresentHDF = l_exist
3820 0 : END FUNCTION
3821 :
3822 : #endif
3823 :
3824 : END MODULE m_cdnpot_io_hdf
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