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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 USE physcon, ONLY: a_bohr, e_charge, seconds
26#if defined(__parallel)
27#if defined(__MPI_F08)
28 USE mpi_f08, ONLY: mpi_allreduce, mpi_integer, mpi_bxor, mpi_allgather
29#else
30 USE mpi, ONLY: mpi_allreduce, mpi_integer, mpi_bxor, mpi_allgather
31#endif
32#endif
33
34 USE openpmd_api, ONLY: &
35 openpmd_attributable_type, &
36 openpmd_dynamic_memory_view_type_1d, &
37 openpmd_dynamic_memory_view_type_3d, &
38 openpmd_mesh_type, &
39 openpmd_particle_species_type, &
40 openpmd_record_component_type, &
41 openpmd_record_type, openpmd_type_double, openpmd_type_int
42 USE pw_grid_types, ONLY: pw_mode_local
43 USE pw_types, ONLY: pw_r3d_rs_type
44 USE util, ONLY: sort_unique
45
46#else
47
48 USE pw_types, ONLY: pw_r3d_rs_type
49 USE kinds, ONLY: dp
50
51#endif
52
53#include "../base/base_uses.f90"
54
55 IMPLICIT NONE
56
57 PRIVATE
58
59 PUBLIC ::pw_to_openpmd
60
61#ifdef __OPENPMD
62 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'realspace_grid_openpmd'
63 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
64 LOGICAL, PRIVATE :: parses_linebreaks = .false., &
65 parse_test = .true.
66
67 TYPE cp_openpmd_write_buffer_1d
68 REAL(KIND=dp), POINTER :: buffer(:)
69 END TYPE cp_openpmd_write_buffer_1d
70#endif
71
72CONTAINS
73
74#ifdef __OPENPMD
75! **************************************************************************************************
76!> \brief ...
77!> \param particles_z ...
78!> \param res_atom_types ...
79!> \param res_atom_counts ...
80!> \param res_len ...
81! **************************************************************************************************
82 SUBROUTINE pw_get_atom_types(particles_z, res_atom_types, res_atom_counts, res_len)
83 INTEGER, DIMENSION(:), INTENT(IN) :: particles_z
84 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(OUT) :: res_atom_types, res_atom_counts
85 INTEGER, INTENT(OUT) :: res_len
86
87 INTEGER :: current_atom_number, i
88 INTEGER, ALLOCATABLE, DIMENSION(:) :: particles_z_sorted
89 LOGICAL :: unique
90
91 ALLOCATE (particles_z_sorted(SIZE(particles_z)))
92 particles_z_sorted(:) = particles_z(:)
93 CALL sort_unique(particles_z_sorted, unique)
94
95 ALLOCATE (res_atom_types(min(118, SIZE(particles_z))))
96 ALLOCATE (res_atom_counts(min(118, SIZE(particles_z))))
97 current_atom_number = -1
98 res_len = 0
99 DO i = 1, SIZE(particles_z_sorted)
100 IF (particles_z_sorted(i) /= current_atom_number) THEN
101 res_len = res_len + 1
102 current_atom_number = particles_z_sorted(i)
103 res_atom_types(res_len) = current_atom_number
104 res_atom_counts(res_len) = 1
105 ELSE
106 res_atom_counts(res_len) = res_atom_counts(res_len) + 1
107 END IF
108 END DO
109
110 END SUBROUTINE pw_get_atom_types
111
112! **************************************************************************************************
113!> \brief ...
114!> \param particles_z ...
115!> \param particles_r ...
116!> \param particles_zeff ...
117!> \param atom_type ...
118!> \param atom_count ...
119!> \param openpmd_data ...
120!> \param do_write_data ...
121! **************************************************************************************************
122 SUBROUTINE pw_write_particle_species( &
123 particles_z, &
124 particles_r, &
125 particles_zeff, &
126 atom_type, &
127 atom_count, &
128 openpmd_data, &
129 do_write_data &
130 )
131 INTEGER, DIMENSION(:), INTENT(IN) :: particles_z
132 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: particles_r
133 REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: particles_zeff
134 INTEGER, INTENT(IN) :: atom_type, atom_count
135 TYPE(cp_openpmd_per_call_value_type) :: openpmd_data
136 LOGICAL :: do_write_data
137
138 CHARACTER(len=1), DIMENSION(3), PARAMETER :: dims = ["x", "y", "z"]
139
140 CHARACTER(len=3) :: atom_type_as_string
141 CHARACTER(len=default_string_length) :: species_name
142 INTEGER :: i, j, k
143 INTEGER, DIMENSION(1) :: global_extent, global_offset, &
144 local_extent
145 TYPE(cp_openpmd_write_buffer_1d) :: charge_write_buffer
146 TYPE(cp_openpmd_write_buffer_1d), DIMENSION(3) :: write_buffers
147 TYPE(openpmd_attributable_type) :: attr
148 TYPE(openpmd_dynamic_memory_view_type_1d) :: unresolved_charge_write_buffer
149 TYPE(openpmd_dynamic_memory_view_type_1d), &
150 DIMENSION(3) :: unresolved_write_buffers
151 TYPE(openpmd_particle_species_type) :: species
152 TYPE(openpmd_record_component_type) :: charge_component, position_component, &
153 position_offset_component
154 TYPE(openpmd_record_type) :: charge, position, position_offset
155
156! TODO: The charge is probably constant per species?
157! If yes, we could use a constant component and save storage space
158
159 global_extent(1) = atom_count
160 IF (do_write_data) THEN
161 global_offset(1) = 0
162 local_extent(1) = atom_count
163 ELSE
164 global_offset(1) = 0
165 local_extent(1) = 0
166 END IF
167
168 WRITE (atom_type_as_string, '(I3)') atom_type
169 species_name = trim(openpmd_data%name_prefix)//"-"//adjustl(atom_type_as_string)
170
171 CALL openpmd_data%iteration%open()
172 species = openpmd_data%iteration%get_particle_species(trim(species_name))
173
174 position_offset = species%get_record("positionOffset")
175 position = species%get_record("position")
176 ! length
177 CALL position%set_unit_dimension([1.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
178 DO k = 1, SIZE(dims)
179 position_offset_component = position_offset%get_component(dims(k))
180 CALL position_offset_component%make_constant_zero(openpmd_type_int, global_extent)
181 CALL position_offset_component%set_unit_SI(a_bohr) ! doesnt really matter as it is zero
182 position_component = position%get_component(dims(k))
183 CALL position_component%reset_dataset(openpmd_type_double, global_extent)
184 CALL position_component%set_unit_SI(a_bohr)
185 unresolved_write_buffers(k) = &
186 position_component%store_chunk_span_1d_double(global_offset, local_extent)
187 write_buffers(k)%buffer => unresolved_write_buffers(k)%resolve_double(deallocate=.false.)
188 END DO
189
190 IF (PRESENT(particles_zeff)) THEN
191 charge = species%get_record("charge")
192 charge_component = charge%as_record_component()
193 ! charge ~ time x current
194 CALL charge%set_unit_dimension([0.0_dp, 0.0_dp, 1.0_dp, 1.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])
195 CALL charge_component%reset_dataset(openpmd_type_double, global_extent)
196 CALL charge_component%set_unit_SI(e_charge)
197 unresolved_charge_write_buffer = charge_component%store_chunk_span_1d_double(global_offset, local_extent)
198 charge_write_buffer%buffer => unresolved_charge_write_buffer%resolve_double(deallocate=.false.)
199 END IF
200
201 ! Resolve Spans for a second time to allow for internal reallocations in BP4 engine of ADIOS2
202 DO k = 1, SIZE(dims)
203 write_buffers(k)%buffer = unresolved_write_buffers(k)%resolve_double(deallocate=.true.)
204 END DO
205 IF (PRESENT(particles_zeff)) THEN
206 charge_write_buffer%buffer = unresolved_charge_write_buffer%resolve_double(deallocate=.true.)
207 END IF
208 IF (do_write_data) THEN
209 j = 1
210 DO i = 1, SIZE(particles_z)
211 IF (particles_z(i) == atom_type) THEN
212 DO k = 1, 3
213 write_buffers(k)%buffer(j) = particles_r(k, i)
214 END DO
215 IF (PRESENT(particles_zeff)) THEN
216 charge_write_buffer%buffer(j) = particles_zeff(i)
217 END IF
218 j = j + 1
219 END IF
220 END DO
221 END IF
222 attr = openpmd_data%iteration%as_attributable()
223 CALL attr%series_flush("hdf5.independent_stores = true")
224 END SUBROUTINE pw_write_particle_species
225
226! **************************************************************************************************
227!> \brief ...
228!> \param particles_z ...
229!> \param particles_r ...
230!> \param particles_zeff ...
231!> \param atom_types ...
232!> \param atom_counts ...
233!> \param num_atom_types ...
234!> \param openpmd_data ...
235!> \param gid ...
236! **************************************************************************************************
237 SUBROUTINE pw_write_particles( &
238 particles_z, &
239 particles_r, &
240 particles_zeff, &
241 atom_types, &
242 atom_counts, &
243 num_atom_types, &
244 openpmd_data, &
245 gid &
246 )
247 INTEGER, DIMENSION(:), INTENT(IN) :: particles_z
248 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: particles_r
249 REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: particles_zeff
250 INTEGER, DIMENSION(:), INTENT(IN) :: atom_types, atom_counts
251 INTEGER, INTENT(IN), TARGET :: num_atom_types
252 TYPE(cp_openpmd_per_call_value_type) :: openpmd_data
253 TYPE(mp_comm_type), OPTIONAL :: gid
254
255 INTEGER :: i, mpi_rank
256 LOGICAL :: do_write_data
257
258 IF (PRESENT(gid)) THEN
259 CALL gid%get_rank(mpi_rank)
260 do_write_data = mpi_rank == 0
261 ELSE
262 do_write_data = .true.
263 END IF
264 DO i = 1, num_atom_types
265 CALL pw_write_particle_species( &
266 particles_z, &
267 particles_r, &
268 particles_zeff, &
269 atom_types(i), &
270 atom_counts(i), &
271 openpmd_data, &
272 do_write_data &
273 )
274 END DO
275 END SUBROUTINE pw_write_particles
276
277! **************************************************************************************************
278!> \brief ...
279!> \param pw ...
280!> \param unit_nr ...
281!> \param title ...
282!> \param particles_r ...
283!> \param particles_z ...
284!> \param particles_zeff ...
285!> \param stride ...
286!> \param zero_tails ...
287!> \param silent ...
288!> \param mpi_io ...
289! **************************************************************************************************
290 SUBROUTINE pw_to_openpmd( &
291 pw, &
292 unit_nr, &
293 title, &
294 particles_r, &
295 particles_z, &
296 particles_zeff, &
297 stride, &
298 zero_tails, &
299 silent, &
300 mpi_io &
301 )
302 TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
303 INTEGER :: unit_nr
304 CHARACTER(*), INTENT(IN), OPTIONAL :: title
305 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
306 OPTIONAL :: particles_r
307 INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: particles_z
308 REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: particles_zeff
309 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: stride
310 LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, silent, mpi_io
311
312 CHARACTER(len=*), PARAMETER :: routineN = 'pw_to_openpmd'
313
314 CHARACTER(LEN=default_string_length) :: my_title
315 INTEGER :: count1, count2, count3, handle, i, I1, &
316 I2, I3, iat, L1, L2, L3, my_rank, &
317 my_stride(3), np, num_atom_types, &
318 num_pe, U1, U2, U3
319 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_counts, atom_types
320 INTEGER, DIMENSION(3) :: global_extent, local_extent, offset
321 LOGICAL :: be_silent, my_zero_tails, parallel_write
322 REAL(KIND=dp), DIMENSION(3) :: grid_spacing
323 REAL(KIND=dp), POINTER :: write_buffer(:, :, :)
324 TYPE(cp_openpmd_per_call_value_type) :: openpmd_data
325 TYPE(mp_comm_type) :: gid
326 TYPE(openpmd_attributable_type) :: attr
327 TYPE(openpmd_dynamic_memory_view_type_3d) :: unresolved_write_buffer
328 TYPE(openpmd_mesh_type) :: mesh
329 TYPE(openpmd_record_component_type) :: scalar_mesh
330
331 CALL timeset(routinen, handle)
332
333 my_zero_tails = .false.
334 be_silent = .false.
335 parallel_write = .false.
336 gid = pw%pw_grid%para%group
337 IF (PRESENT(title)) my_title = trim(title)
338 IF (PRESENT(zero_tails)) my_zero_tails = zero_tails
339 IF (PRESENT(silent)) be_silent = silent
340 IF (PRESENT(mpi_io)) parallel_write = mpi_io
341 my_stride = 1
342 IF (PRESENT(stride)) THEN
343 IF (SIZE(stride) /= 1 .AND. SIZE(stride) /= 3) THEN
344 CALL cp_abort(__location__, "STRIDE keyword can accept only 1 "// &
345 "(the same for X,Y,Z) or 3 values. Correct your input file.")
346 END IF
347 IF (SIZE(stride) == 1) THEN
348 DO i = 1, 3
349 my_stride(i) = stride(1)
350 END DO
351 ELSE
352 my_stride = stride(1:3)
353 END IF
354 cpassert(my_stride(1) > 0)
355 cpassert(my_stride(2) > 0)
356 cpassert(my_stride(3) > 0)
357 END IF
358
359 openpmd_data = cp_openpmd_get_value_unit_nr(unit_nr)
360
361 cpassert(PRESENT(particles_z) .EQV. PRESENT(particles_r))
362 np = 0
363 IF (PRESENT(particles_z)) THEN
364 CALL pw_get_atom_types(particles_z, atom_types, atom_counts, num_atom_types)
365 cpassert(SIZE(particles_z) == SIZE(particles_r, dim=2))
366 np = SIZE(particles_z)
367 END IF
368
369 DO i = 1, 3
370 ! Notes:
371 ! 1. This loses information on the rotation of the mesh, the mesh is stored
372 ! without reference to a global coordinate system
373 ! 2. This assumes that the coordinate system is not sheared
374 grid_spacing(i) = sqrt(sum(pw%pw_grid%dh(:, i)**2))*real(my_stride(i), dp)
375 END DO
376
377 IF (PRESENT(particles_z)) THEN
378 IF (parallel_write) THEN
379 CALL pw_write_particles( &
380 particles_z, &
381 particles_r, &
382 particles_zeff, &
383 atom_types, &
384 atom_counts, &
385 num_atom_types, &
386 openpmd_data, &
387 gid &
388 )
389 ELSE
390 CALL pw_write_particles( &
391 particles_z, &
392 particles_r, &
393 particles_zeff, &
394 atom_types, &
395 atom_counts, &
396 num_atom_types, &
397 openpmd_data &
398 )
399 END IF
400 END IF
401
402 DO iat = 1, 3
403 global_extent(iat) = (pw%pw_grid%npts(iat) + my_stride(iat) - 1)/my_stride(iat)
404 ! '- 1' for upper gaussian bracket
405 offset(iat) = ((pw%pw_grid%bounds_local(1, iat) - pw%pw_grid%bounds(1, iat) + my_stride(iat) - 1)/my_stride(iat))
406 ! '+ 1' because upper end is inclusive, '- 1' for upper gaussian bracket
407 ! refer local_extent to the global offset first in order to have consistent rounding
408 local_extent(iat) = ((pw%pw_grid%bounds_local(2, iat) + 1 - pw%pw_grid%bounds(1, iat) + my_stride(iat) - 1)/my_stride(iat))
409 END DO
410 local_extent = local_extent - offset
411
412 mesh = openpmd_data%iteration%get_mesh(trim(openpmd_data%name_prefix))
413 CALL mesh%set_axis_labels(["x", "y", "z"])
414 CALL mesh%set_position([0.5_dp, 0.5_dp, 0.5_dp])
415 CALL mesh%set_grid_global_offset([ &
416 pw%pw_grid%bounds(1, 1)*grid_spacing(1), &
417 pw%pw_grid%bounds(1, 2)*grid_spacing(2), &
418 pw%pw_grid%bounds(1, 3)*grid_spacing(3)])
419 CALL mesh%set_grid_spacing(grid_spacing)
420 CALL mesh%set_grid_unit_SI(a_bohr)
421 CALL mesh%set_unit_dimension(openpmd_data%unit_dimension)
422 scalar_mesh = mesh%as_record_component()
423 CALL scalar_mesh%set_unit_SI(openpmd_data%unit_si)
424 CALL scalar_mesh%reset_dataset(openpmd_type_double, global_extent)
425
426 ! shortcut
427 ! need to adjust L1/U1 for uneven distributions across MPI ranks
428 ! (when working with a stride, we might have to skip the first n values)
429 ! so keep this consistent with the offset and local_extent computed above
430 ! L1 = pw%pw_grid%bounds_local(1, 1)
431 l1 = pw%pw_grid%bounds(1, 1) + offset(1)*my_stride(1)
432 l2 = pw%pw_grid%bounds_local(1, 2)
433 l3 = pw%pw_grid%bounds_local(1, 3)
434 ! offset + local_extent is the start index for the next rank already
435 ! since the indexes are inclusive, subtract 1 from the boundary index
436 u1 = pw%pw_grid%bounds(1, 1) + (offset(1) + local_extent(1) - 1)*my_stride(1)
437 u2 = pw%pw_grid%bounds_local(2, 2)
438 u3 = pw%pw_grid%bounds_local(2, 3)
439
440 my_rank = pw%pw_grid%para%group%mepos
441 num_pe = pw%pw_grid%para%group%num_pe
442
443 IF (all(my_stride == 1)) THEN
444 CALL scalar_mesh%store_chunk(pw%array(l1:u1, l2:u2, l3:u3), offset)
445 ! Are there some conditions under which we can skip this flush?
446 attr = openpmd_data%iteration%as_attributable()
447 CALL attr%series_flush("hdf5.independent_stores = false")
448 ELSE
449 count3 = 0
450 DO i3 = l3, u3, my_stride(3)
451 ! maybe add an overload to provide `buf` here for HDF5, might have better performance
452 ! for intermittent flushing
453 ! or just call the buffer in the outer function if memory is no problem...
454 unresolved_write_buffer = scalar_mesh%store_chunk_span_3d_double( &
455 [offset(1), offset(2), offset(3) + count3], &
456 [local_extent(1), local_extent(2), 1])
457 write_buffer => unresolved_write_buffer%resolve_double(deallocate=.true.)
458
459 ! Sanity checks: ensure buffer is associated and matches expected shape
460 cpassert(ASSOCIATED(write_buffer))
461 cpassert(SIZE(write_buffer, 1) == local_extent(1))
462 cpassert(SIZE(write_buffer, 2) == local_extent(2))
463 cpassert(SIZE(write_buffer, 3) == 1)
464
465 count2 = 0
466 DO i2 = l2, u2, my_stride(2)
467 ! This loop deals with ray (:, count2, count3) of the local subspace
468 ! The write buffer itself has been allocated for slice (:, :, count3)
469 count1 = 0
470 DO i1 = l1, u1, my_stride(1)
471 write_buffer(count1 + 1, count2 + 1, 1) = pw%array(i1, i2, i3)
472 ! Debug: print the target indices in write_buffer to the command line
473 ! WRITE(*,*) 'write_buffer index:', count1 + 1, ',', count2 + 1, ',', 1
474 count1 = count1 + 1
475 END DO
476 count2 = count2 + 1
477 END DO
478 count3 = count3 + 1
479 END DO
480 END IF
481
482 CALL timestop(handle)
483
484 END SUBROUTINE pw_to_openpmd
485
486#else
487
488! **************************************************************************************************
489!> \brief ...
490!> \param pw ...
491!> \param unit_nr ...
492!> \param title ...
493!> \param particles_r ...
494!> \param particles_z ...
495!> \param particles_zeff ...
496!> \param stride ...
497!> \param zero_tails ...
498!> \param silent ...
499!> \param mpi_io ...
500! **************************************************************************************************
501 SUBROUTINE pw_to_openpmd( &
502 pw, &
503 unit_nr, &
504 title, &
505 particles_r, &
506 particles_z, &
507 particles_zeff, &
508 stride, &
509 zero_tails, &
510 silent, &
511 mpi_io &
512 )
513 TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
514 INTEGER :: unit_nr
515 CHARACTER(*), INTENT(IN), OPTIONAL :: title
516 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
517 OPTIONAL :: particles_r
518 INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: particles_z
519 REAL(kind=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: particles_zeff
520 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: stride
521 LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, silent, mpi_io
522
523 mark_used(pw)
524 mark_used(unit_nr)
525 mark_used(title)
526 mark_used(particles_r)
527 mark_used(particles_z)
528 mark_used(particles_zeff)
529 mark_used(stride)
530 mark_used(zero_tails)
531 mark_used(silent)
532 mark_used(mpi_io)
533 cpabort("CP2K compiled without the openPMD-api")
534
535 END SUBROUTINE pw_to_openpmd
536
537#endif
538
539END 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:523
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:623
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:4314
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:4503
message_passing::mpi_character_size
integer, parameter, public mpi_character_size
Definition message_passing.F:136
message_passing::file_offset
integer, parameter, public file_offset
Definition message_passing.F:124
message_passing::file_amode_rdonly
integer, parameter, public file_amode_rdonly
Definition message_passing.F:127
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:4357
openpmd_api
Definition openpmd_api.F:8
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::a_bohr
real(kind=dp), parameter, public a_bohr
Definition physcon.F:136
physcon::e_charge
real(kind=dp), parameter, public e_charge
Definition physcon.F:106
physcon::seconds
real(kind=dp), parameter, public seconds
Definition physcon.F:150
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:513
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:180
message_passing::mp_comm_type
Definition message_passing.F:161
message_passing::mp_file_descriptor_type
Definition message_passing.F:954
message_passing::mp_file_type
Definition message_passing.F:656
pw_types::pw_r3d_rs_type
Definition pw_types.F:62