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realspace_grid_openpmd.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Generate Gaussian cube files
10! **************************************************************************************************
11MODULE realspace_grid_openpmd
12
13#ifdef __OPENPMD
14 USE cp_files, ONLY: close_file, &
15 open_file
16 USE cp_log_handling, ONLY: cp_logger_get_default_io_unit
17 USE cp_output_handling_openpmd, ONLY: cp_openpmd_get_value_unit_nr, &
18 cp_openpmd_per_call_value_type
19 USE kinds, ONLY: default_string_length, &
20 dp
21 USE message_passing, ONLY: &
22 file_amode_rdonly, file_offset, mp_comm_type, mp_file_descriptor_type, mp_file_type, &
23 mp_file_type_free, mp_file_type_hindexed_make_chv, mp_file_type_set_view_chv, &
24 mpi_character_size
25#if defined(__parallel)
26#if defined(__MPI_F08)
27 USE mpi_f08, ONLY: mpi_allreduce, mpi_integer, mpi_bxor, mpi_allgather
28#else
29 USE mpi, ONLY: mpi_allreduce, mpi_integer, mpi_bxor, mpi_allgather
30#endif
31#endif
32
33 USE openpmd_api, ONLY: &
34 openpmd_attributable_type, &
35 openpmd_dynamic_memory_view_type_1d, &
36 openpmd_dynamic_memory_view_type_3d, &
37 openpmd_mesh_type, &
38 openpmd_particle_species_type, &
39 openpmd_record_component_type, &
40 openpmd_record_type, openpmd_type_double, openpmd_type_int
41 USE pw_grid_types, ONLY: pw_mode_local
42 USE pw_types, ONLY: pw_r3d_rs_type
43 USE util, ONLY: sort_unique
44
45#else
46
47 USE pw_types, ONLY: pw_r3d_rs_type
48 USE kinds, ONLY: dp
49
50#endif
51
52#include "../base/base_uses.f90"
53
54 IMPLICIT NONE
55
56 PRIVATE
57
58 PUBLIC ::pw_to_openpmd
59
60#ifdef __OPENPMD
61 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'realspace_grid_openpmd'
62 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
63 LOGICAL, PRIVATE :: parses_linebreaks = .false., &
64 parse_test = .true.
65
66 TYPE cp_openpmd_write_buffer_1d
67 REAL(KIND=dp), POINTER :: buffer(:)
68 END TYPE cp_openpmd_write_buffer_1d
69#endif
70
71CONTAINS
72
73#ifdef __OPENPMD
74! **************************************************************************************************
75!> \brief ...
76!> \param particles_z ...
77!> \param res_atom_types ...
78!> \param res_atom_counts ...
79!> \param res_len ...
80! **************************************************************************************************
81 SUBROUTINE pw_get_atom_types(particles_z, res_atom_types, res_atom_counts, res_len)
82 INTEGER, DIMENSION(:), INTENT(IN) :: particles_z
83 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(OUT) :: res_atom_types, res_atom_counts
84 INTEGER, INTENT(OUT) :: res_len
85
86 INTEGER :: current_atom_number, i
87 INTEGER, ALLOCATABLE, DIMENSION(:) :: particles_z_sorted
88 LOGICAL :: unique
89
90 ALLOCATE (particles_z_sorted(SIZE(particles_z)))
91 particles_z_sorted(:) = particles_z(:)
92 CALL sort_unique(particles_z_sorted, unique)
93
94 ALLOCATE (res_atom_types(min(118, SIZE(particles_z))))
95 ALLOCATE (res_atom_counts(min(118, SIZE(particles_z))))
96 current_atom_number = -1
97 res_len = 0
98 DO i = 1, SIZE(particles_z_sorted)
99 IF (particles_z_sorted(i) /= current_atom_number) THEN
100 res_len = res_len + 1
101 current_atom_number = particles_z_sorted(i)
102 res_atom_types(res_len) = current_atom_number
103 res_atom_counts(res_len) = 1
104 ELSE
105 res_atom_counts(res_len) = res_atom_counts(res_len) + 1
106 END IF
107 END DO
108
109 END SUBROUTINE pw_get_atom_types
110
111! **************************************************************************************************
112!> \brief ...
113!> \param particles_z ...
114!> \param particles_r ...
115!> \param particles_zeff ...
116!> \param atom_type ...
117!> \param atom_count ...
118!> \param openpmd_data ...
119!> \param do_write_data ...
120! **************************************************************************************************
121 SUBROUTINE pw_write_particle_species( &
122 particles_z, &
123 particles_r, &
124 particles_zeff, &
125 atom_type, &
126 atom_count, &
127 openpmd_data, &
128 do_write_data &
129 )
130 INTEGER, DIMENSION(:), INTENT(IN) :: particles_z
131 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: particles_r
132 REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: particles_zeff
133 INTEGER, INTENT(IN) :: atom_type, atom_count
134 TYPE(cp_openpmd_per_call_value_type) :: openpmd_data
135 LOGICAL :: do_write_data
136
137 CHARACTER(len=1), DIMENSION(3), PARAMETER :: dims = ["x", "y", "z"]
138
139 CHARACTER(len=3) :: atom_type_as_string
140 CHARACTER(len=default_string_length) :: species_name
141 INTEGER :: i, j, k
142 INTEGER, DIMENSION(1) :: global_extent, global_offset, &
143 local_extent
144 TYPE(cp_openpmd_write_buffer_1d) :: charge_write_buffer
145 TYPE(cp_openpmd_write_buffer_1d), DIMENSION(3) :: write_buffers
146 TYPE(openpmd_attributable_type) :: attr
147 TYPE(openpmd_dynamic_memory_view_type_1d) :: unresolved_charge_write_buffer
148 TYPE(openpmd_dynamic_memory_view_type_1d), &
149 DIMENSION(3) :: unresolved_write_buffers
150 TYPE(openpmd_particle_species_type) :: species
151 TYPE(openpmd_record_component_type) :: charge_component, position_component, &
152 position_offset_component
153 TYPE(openpmd_record_type) :: charge, position, position_offset
154
155! TODO: The charge is probably constant per species?
156! If yes, we could use a constant component and save storage space
157
158 global_extent(1) = atom_count
159 IF (do_write_data) THEN
160 global_offset(1) = 0
161 local_extent(1) = atom_count
162 ELSE
163 global_offset(1) = 0
164 local_extent(1) = 0
165 END IF
166
167 WRITE (atom_type_as_string, '(I3)') atom_type
168 species_name = trim(openpmd_data%name_prefix)//"-"//adjustl(atom_type_as_string)
169
170 species = openpmd_data%iteration%get_particle_species(trim(species_name))
171
172 position_offset = species%get_record("positionOffset")
173 position = species%get_record("position")
174 DO k = 1, SIZE(dims)
175 position_offset_component = position_offset%get_component(dims(k))
176 CALL position_offset_component%make_constant_zero(openpmd_type_int, global_extent)
177 position_component = position%get_component(dims(k))
178 CALL position_component%reset_dataset(openpmd_type_double, global_extent)
179 IF (do_write_data) THEN
180 unresolved_write_buffers(k) = &
181 position_component%store_chunk_span_1d_double(global_offset, local_extent)
182 write_buffers(k)%buffer => unresolved_write_buffers(k)%resolve_double(deallocate=.false.)
183 END IF
184 END DO
185
186 IF (PRESENT(particles_zeff)) THEN
187 charge = species%get_record("charge")
188 charge_component = charge%as_record_component()
189 CALL charge_component%reset_dataset(openpmd_type_double, global_extent)
190 IF (do_write_data) THEN
191 unresolved_charge_write_buffer = charge_component%store_chunk_span_1d_double(global_offset, local_extent)
192 charge_write_buffer%buffer => unresolved_charge_write_buffer%resolve_double(deallocate=.false.)
193 END IF
194 END IF
195
196 IF (do_write_data) THEN
197 ! Resolve Spans for a second time to allow for internal reallocations in BP4 engine of ADIOS2
198 DO k = 1, SIZE(dims)
199 write_buffers(k)%buffer = unresolved_write_buffers(k)%resolve_double(deallocate=.true.)
200 END DO
201 IF (PRESENT(particles_zeff)) THEN
202 charge_write_buffer%buffer = unresolved_charge_write_buffer%resolve_double(deallocate=.true.)
203 END IF
204 j = 1
205 DO i = 1, SIZE(particles_z)
206 IF (particles_z(i) == atom_type) THEN
207 DO k = 1, 3
208 write_buffers(k)%buffer(j) = particles_r(k, i)
209 END DO
210 IF (PRESENT(particles_zeff)) THEN
211 charge_write_buffer%buffer(j) = particles_zeff(i)
212 END IF
213 j = j + 1
214 END IF
215 END DO
216 END IF
217 attr = openpmd_data%iteration%as_attributable()
218 CALL attr%series_flush("hdf5.independent_stores = true")
219 END SUBROUTINE pw_write_particle_species
220
221! **************************************************************************************************
222!> \brief ...
223!> \param particles_z ...
224!> \param particles_r ...
225!> \param particles_zeff ...
226!> \param atom_types ...
227!> \param atom_counts ...
228!> \param num_atom_types ...
229!> \param openpmd_data ...
230!> \param gid ...
231! **************************************************************************************************
232 SUBROUTINE pw_write_particles( &
233 particles_z, &
234 particles_r, &
235 particles_zeff, &
236 atom_types, &
237 atom_counts, &
238 num_atom_types, &
239 openpmd_data, &
240 gid &
241 )
242 INTEGER, DIMENSION(:), INTENT(IN) :: particles_z
243 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: particles_r
244 REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: particles_zeff
245 INTEGER, DIMENSION(:), INTENT(IN) :: atom_types, atom_counts
246 INTEGER, INTENT(IN), TARGET :: num_atom_types
247 TYPE(cp_openpmd_per_call_value_type) :: openpmd_data
248 TYPE(mp_comm_type), OPTIONAL :: gid
249
250 INTEGER :: i, mpi_rank
251 LOGICAL :: do_write_data
252
253 IF (PRESENT(gid)) THEN
254 CALL gid%get_rank(mpi_rank)
255 do_write_data = mpi_rank == 0
256 ELSE
257 do_write_data = .true.
258 END IF
259 DO i = 1, num_atom_types
260 CALL pw_write_particle_species( &
261 particles_z, &
262 particles_r, &
263 particles_zeff, &
264 atom_types(i), &
265 atom_counts(i), &
266 openpmd_data, &
267 do_write_data &
268 )
269 END DO
270 END SUBROUTINE pw_write_particles
271
272! **************************************************************************************************
273!> \brief ...
274!> \param pw ...
275!> \param unit_nr ...
276!> \param title ...
277!> \param particles_r ...
278!> \param particles_z ...
279!> \param particles_zeff ...
280!> \param stride ...
281!> \param zero_tails ...
282!> \param silent ...
283!> \param mpi_io ...
284! **************************************************************************************************
285 SUBROUTINE pw_to_openpmd( &
286 pw, &
287 unit_nr, &
288 title, &
289 particles_r, &
290 particles_z, &
291 particles_zeff, &
292 stride, &
293 zero_tails, &
294 silent, &
295 mpi_io &
296 )
297 TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
298 INTEGER :: unit_nr
299 CHARACTER(*), INTENT(IN), OPTIONAL :: title
300 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
301 OPTIONAL :: particles_r
302 INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: particles_z
303 REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: particles_zeff
304 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: stride
305 LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, silent, mpi_io
306
307 CHARACTER(len=*), PARAMETER :: routineN = 'pw_to_openpmd'
308 INTEGER, PARAMETER :: entry_len = 13, num_entries_line = 6
309
310 INTEGER :: count1, count2, count3, handle, i, I1, &
311 I2, I3, iat, L1, L2, L3, my_rank, &
312 my_stride(3), np, num_atom_types, &
313 num_pe, U1, U2, U3
314 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_counts, atom_types
315 INTEGER, DIMENSION(3) :: global_extent, local_extent, offset
316 LOGICAL :: be_silent, my_zero_tails, parallel_write
317 REAL(KIND=dp), DIMENSION(3) :: grid_spacing
318 REAL(KIND=dp), POINTER :: write_buffer(:, :, :)
319 TYPE(cp_openpmd_per_call_value_type) :: openpmd_data
320 TYPE(mp_comm_type) :: gid
321 TYPE(openpmd_attributable_type) :: attr
322 TYPE(openpmd_dynamic_memory_view_type_3d) :: unresolved_write_buffer
323 TYPE(openpmd_mesh_type) :: mesh
324 TYPE(openpmd_record_component_type) :: scalar_mesh
325
326 CALL timeset(routinen, handle)
327
328 my_zero_tails = .false.
329 be_silent = .false.
330 parallel_write = .false.
331 gid = pw%pw_grid%para%group
332 IF (PRESENT(zero_tails)) my_zero_tails = zero_tails
333 IF (PRESENT(silent)) be_silent = silent
334 IF (PRESENT(mpi_io)) parallel_write = mpi_io
335 my_stride = 1
336 IF (PRESENT(stride)) THEN
337 IF (SIZE(stride) /= 1 .AND. SIZE(stride) /= 3) &
338 CALL cp_abort(__location__, "STRIDE keyword can accept only 1 "// &
339 "(the same for X,Y,Z) or 3 values. Correct your input file.")
340 IF (SIZE(stride) == 1) THEN
341 DO i = 1, 3
342 my_stride(i) = stride(1)
343 END DO
344 ELSE
345 my_stride = stride(1:3)
346 END IF
347 cpassert(my_stride(1) > 0)
348 cpassert(my_stride(2) > 0)
349 cpassert(my_stride(3) > 0)
350 END IF
351
352 openpmd_data = cp_openpmd_get_value_unit_nr(unit_nr)
353
354 cpassert(PRESENT(particles_z) .EQV. PRESENT(particles_r))
355 np = 0
356 IF (PRESENT(particles_z)) THEN
357 CALL pw_get_atom_types(particles_z, atom_types, atom_counts, num_atom_types)
358 cpassert(SIZE(particles_z) == SIZE(particles_r, dim=2))
359 np = SIZE(particles_z)
360 END IF
361
362 DO i = 1, 3
363 ! Notes:
364 ! 1. This loses information on the rotation of the mesh, the mesh is stored
365 ! without reference to a global coordinate system
366 ! 2. This assumes that the coordinate system is not sheared
367 grid_spacing(i) = sqrt(sum(pw%pw_grid%dh(:, i)**2))*real(my_stride(i), dp)
368 END DO
369
370 IF (PRESENT(particles_z)) THEN
371 IF (parallel_write) THEN
372 CALL pw_write_particles( &
373 particles_z, &
374 particles_r, &
375 particles_zeff, &
376 atom_types, &
377 atom_counts, &
378 num_atom_types, &
379 openpmd_data, &
380 gid &
381 )
382 ELSE
383 CALL pw_write_particles( &
384 particles_z, &
385 particles_r, &
386 particles_zeff, &
387 atom_types, &
388 atom_counts, &
389 num_atom_types, &
390 openpmd_data &
391 )
392 END IF
393 END IF
394
395 DO iat = 1, 3
396 global_extent(iat) = (pw%pw_grid%npts(iat) + my_stride(iat) - 1)/my_stride(iat)
397 ! '+ 1' because upper end is inclusive, '- 1' for upper gaussian bracket
398 offset(iat) = ((pw%pw_grid%bounds_local(1, iat) - pw%pw_grid%bounds(1, iat) + my_stride(iat) - 1)/my_stride(iat))
399 ! refer local_extent to the global offset first in order to have consistent rounding
400 local_extent(iat) = ((pw%pw_grid%bounds_local(2, iat) + 1 - pw%pw_grid%bounds(1, iat) + my_stride(iat) - 1)/my_stride(iat))
401 END DO
402 local_extent = local_extent - offset
403
404 mesh = openpmd_data%iteration%get_mesh(trim(openpmd_data%name_prefix))
405 CALL mesh%set_axis_labels(["x", "y", "z"])
406 CALL mesh%set_position([0.5_dp, 0.5_dp, 0.5_dp])
407 CALL mesh%set_grid_global_offset([0._dp, 0._dp, 0._dp])
408 CALL mesh%set_grid_spacing(grid_spacing)
409 scalar_mesh = mesh%as_record_component()
410 CALL scalar_mesh%reset_dataset(openpmd_type_double, global_extent)
411
412 ! shortcut
413 ! need to adjust L1/U1 for uneven distributions across MPI ranks
414 ! (when working with a stride, we might have to skip the first n values)
415 ! so keep this consistent with the offset and local_extent computed above
416 ! L1 = pw%pw_grid%bounds_local(1, 1)
417 l1 = offset(1)*my_stride(1)
418 l2 = pw%pw_grid%bounds_local(1, 2)
419 l3 = pw%pw_grid%bounds_local(1, 3)
420 ! U1 = pw%pw_grid%bounds_local(2, 1)
421 ! offset + local_extent is the start index for the next rank already
422 ! since the indexes are inclusive, subtract 1 from the boundary index
423 u1 = (offset(1) + local_extent(1) - 1)*my_stride(1)
424 u2 = pw%pw_grid%bounds_local(2, 2)
425 u3 = pw%pw_grid%bounds_local(2, 3)
426
427 my_rank = pw%pw_grid%para%group%mepos
428 num_pe = pw%pw_grid%para%group%num_pe
429
430 IF (all(my_stride == 1)) THEN
431 CALL scalar_mesh%store_chunk(pw%array(l1:u1, l2:u2, l3:u3), offset)
432 ! Are there some conditions under which we can skip this flush?
433 attr = openpmd_data%iteration%as_attributable()
434 CALL attr%series_flush("hdf5.independent_stores = false")
435 ELSE
436 count3 = 0
437 DO i3 = l3, u3, my_stride(3)
438 ! maybe add an overload to provide `buf` here for HDF5, might have better performance
439 ! for intermittent flushing
440 ! or just call the buffer in the outer function if memory is no problem...
441 unresolved_write_buffer = scalar_mesh%store_chunk_span_3d_double( &
442 [offset(1), offset(2), offset(3) + count3], &
443 [local_extent(1), local_extent(2), 1])
444 write_buffer => unresolved_write_buffer%resolve_double(deallocate=.true.)
445
446 ! Sanity checks: ensure buffer is associated and matches expected shape
447 cpassert(ASSOCIATED(write_buffer))
448 cpassert(SIZE(write_buffer, 1) == local_extent(1))
449 cpassert(SIZE(write_buffer, 2) == local_extent(2))
450 cpassert(SIZE(write_buffer, 3) == 1)
451
452 count2 = 0
453 DO i2 = l2, u2, my_stride(2)
454 ! This loop deals with ray (:, count2, count3) of the local subspace
455 ! The write buffer itself has been allocated for slice (:, :, count3)
456 count1 = 0
457 DO i1 = l1, u1, my_stride(1)
458 write_buffer(count1 + 1, count2 + 1, 1) = pw%array(i1, i2, i3)
459 ! Debug: print the target indices in write_buffer to the command line
460 ! WRITE(*,*) 'write_buffer index:', count1 + 1, ',', count2 + 1, ',', 1
461 count1 = count1 + 1
462 END DO
463 count2 = count2 + 1
464 END DO
465 count3 = count3 + 1
466 END DO
467 END IF
468
469 CALL timestop(handle)
470
471 END SUBROUTINE pw_to_openpmd
472
473#else
474
475! **************************************************************************************************
476!> \brief ...
477!> \param pw ...
478!> \param unit_nr ...
479!> \param title ...
480!> \param particles_r ...
481!> \param particles_z ...
482!> \param particles_zeff ...
483!> \param stride ...
484!> \param zero_tails ...
485!> \param silent ...
486!> \param mpi_io ...
487! **************************************************************************************************
488 SUBROUTINE pw_to_openpmd( &
489 pw, &
490 unit_nr, &
491 title, &
492 particles_r, &
493 particles_z, &
494 particles_zeff, &
495 stride, &
496 zero_tails, &
497 silent, &
498 mpi_io &
499 )
500 TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
501 INTEGER :: unit_nr
502 CHARACTER(*), INTENT(IN), OPTIONAL :: title
503 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
504 OPTIONAL :: particles_r
505 INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: particles_z
506 REAL(kind=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: particles_zeff
507 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: stride
508 LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, silent, mpi_io
509
510 mark_used(pw)
511 mark_used(unit_nr)
512 mark_used(title)
513 mark_used(particles_r)
514 mark_used(particles_z)
515 mark_used(particles_zeff)
516 mark_used(stride)
517 mark_used(zero_tails)
518 mark_used(silent)
519 mark_used(mpi_io)
520 cpabort("CP2K compiled without the openPMD-api")
521
522 END SUBROUTINE pw_to_openpmd
523
524#endif
525
526END MODULE realspace_grid_openpmd
util::sort_unique
Definition util.F:36
atom_types
Define the atom type and its sub types.
Definition atom_types.F:15
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:311
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:122
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_output_handling_openpmd
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling_openpmd.F:18
cp_output_handling_openpmd::cp_openpmd_get_value_unit_nr
type(cp_openpmd_per_call_value_type) function, public cp_openpmd_get_value_unit_nr(key)
Definition cp_output_handling_openpmd.F:589
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
message_passing::mp_file_type_hindexed_make_chv
type(mp_file_descriptor_type) function, public mp_file_type_hindexed_make_chv(count, lengths, displs)
Creates an indexed MPI type for arrays of strings using bytes for spacing (hindexed type)
Definition message_passing.F:4239
message_passing::mp_file_type_free
subroutine, public mp_file_type_free(type_descriptor)
Releases the type used for MPI I/O.
Definition message_passing.F:4428
message_passing::mpi_character_size
integer, parameter, public mpi_character_size
Definition message_passing.F:131
message_passing::file_offset
integer, parameter, public file_offset
Definition message_passing.F:119
message_passing::file_amode_rdonly
integer, parameter, public file_amode_rdonly
Definition message_passing.F:122
message_passing::mp_file_type_set_view_chv
subroutine, public mp_file_type_set_view_chv(fh, offset, type_descriptor)
Uses a previously created indexed MPI character type to tell the MPI processes how to partition (set_...
Definition message_passing.F:4282
openpmd_api
Definition openpmd_api.F:8
pw_grid_types
Definition pw_grid_types.F:13
pw_grid_types::pw_mode_local
integer, parameter, public pw_mode_local
Definition pw_grid_types.F:27
pw_types
Definition pw_types.F:24
realspace_grid_openpmd
Generate Gaussian cube files.
Definition realspace_grid_openpmd.F:11
realspace_grid_openpmd::pw_to_openpmd
subroutine, public pw_to_openpmd(pw, unit_nr, title, particles_r, particles_z, particles_zeff, stride, zero_tails, silent, mpi_io)
...
Definition realspace_grid_openpmd.F:500
util
All kind of helpful little routines.
Definition util.F:14
cp_output_handling_openpmd::cp_openpmd_per_call_value_type
Definition cp_output_handling_openpmd.F:175
message_passing::mp_comm_type
Definition message_passing.F:155
message_passing::mp_file_descriptor_type
Definition message_passing.F:922
message_passing::mp_file_type
Definition message_passing.F:635
pw_types::pw_r3d_rs_type
Definition pw_types.F:62