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library_tests.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Performance tests for basic tasks like matrix multiplies, copy, fft.
10!> \par History
11!> 30-Nov-2000 (JGH) added input
12!> 02-Jan-2001 (JGH) Parallel FFT
13!> 28-Feb-2002 (JGH) Clebsch-Gordon Coefficients
14!> 06-Jun-2003 (JGH) Real space grid test
15!> Eigensolver test (29.08.05,MK)
16!> \author JGH 6-NOV-2000
17! **************************************************************************************************
18MODULE library_tests
19
20 USE ai_coulomb_test, ONLY: eri_test
21 USE cell_methods, ONLY: cell_create,&
22 init_cell
23 USE cell_types, ONLY: cell_release,&
24 cell_type
25 USE cg_test, ONLY: clebsch_gordon_test
26 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
27 cp_blacs_env_release,&
28 cp_blacs_env_type
29 USE cp_dbcsr_api, ONLY: dbcsr_reset_randmat_seed,&
30 dbcsr_run_tests
31 USE cp_eri_mme_interface, ONLY: cp_eri_mme_perf_acc_test
32 USE cp_files, ONLY: close_file,&
33 open_file
34 USE cp_fm_basic_linalg, ONLY: cp_fm_gemm
35 USE cp_fm_diag, ONLY: cp_fm_syevd,&
36 cp_fm_syevx
37 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
38 cp_fm_struct_get,&
39 cp_fm_struct_release,&
40 cp_fm_struct_type
41 USE cp_fm_types, ONLY: cp_fm_create,&
42 cp_fm_pilaenv,&
43 cp_fm_release,&
44 cp_fm_set_all,&
45 cp_fm_set_submatrix,&
46 cp_fm_to_fm,&
47 cp_fm_type
48 USE cp_log_handling, ONLY: cp_get_default_logger,&
49 cp_logger_type
50 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
51 cp_print_key_unit_nr
52 USE cp_realspace_grid_init, ONLY: init_input_type
53 USE dbm_tests, ONLY: dbm_run_tests
54 USE fft_tools, ONLY: bwfft,&
55 fft_radix_closest,&
56 fwfft,&
57 fft3d,&
58 fft_radix_operations,&
59 finalize_fft,&
60 init_fft
61 USE global_types, ONLY: global_environment_type
62 USE input_constants, ONLY: do_diag_syevd,&
63 do_diag_syevx,&
64 do_mat_random,&
65 do_mat_read,&
66 do_pwgrid_ns_fullspace,&
67 do_pwgrid_ns_halfspace,&
68 do_pwgrid_spherical
69 USE input_section_types, ONLY: section_vals_get,&
70 section_vals_get_subs_vals,&
71 section_vals_type,&
72 section_vals_val_get
73 USE kinds, ONLY: dp
74 USE machine, ONLY: m_flush,&
75 m_walltime
76 USE mathconstants, ONLY: gaussi
77 USE message_passing, ONLY: mp_para_env_type
78 USE minimax_exp, ONLY: validate_exp_minimax
79 USE mp2_grids, ONLY: test_least_square_ft
80 USE mp_perf_test, ONLY: mpi_perf_test
81 USE parallel_gemm_api, ONLY: parallel_gemm
82 USE parallel_rng_types, ONLY: uniform,&
83 rng_stream_type
84 USE pw_grid_types, ONLY: fullspace,&
85 halfspace,&
86 pw_grid_type
87 USE pw_grids, ONLY: pw_grid_create,&
88 pw_grid_release
89 USE pw_methods, ONLY: pw_transfer,&
90 pw_zero
91 USE pw_types, ONLY: pw_c1d_gs_type,&
92 pw_c3d_rs_type,&
93 pw_r3d_rs_type
94 USE realspace_grid_types, ONLY: &
95 realspace_grid_desc_type, realspace_grid_input_type, realspace_grid_type, rs_grid_create, &
96 rs_grid_create_descriptor, rs_grid_print, rs_grid_release, rs_grid_release_descriptor, &
97 rs_grid_zero, transfer_pw2rs, transfer_rs2pw
98 USE shg_integrals_test, ONLY: shg_integrals_perf_acc_test
99#include "./base/base_uses.f90"
100
101 IMPLICIT NONE
102
103 PRIVATE
104 PUBLIC :: lib_test
105
106 INTEGER :: runtest(100)
107 REAL(KIND=dp) :: max_memory
108 REAL(KIND=dp), PARAMETER :: threshold = 1.0e-8_dp
109 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'library_tests'
110
111CONTAINS
112
113! **************************************************************************************************
114!> \brief Master routine for tests
115!> \param root_section ...
116!> \param para_env ...
117!> \param globenv ...
118!> \par History
119!> none
120!> \author JGH 6-NOV-2000
121! **************************************************************************************************
122 SUBROUTINE lib_test(root_section, para_env, globenv)
123
124 TYPE(section_vals_type), POINTER :: root_section
125 TYPE(mp_para_env_type), POINTER :: para_env
126 TYPE(global_environment_type), POINTER :: globenv
127
128 CHARACTER(LEN=*), PARAMETER :: routinen = 'lib_test'
129
130 INTEGER :: handle, iw
131 LOGICAL :: explicit
132 TYPE(cp_logger_type), POINTER :: logger
133 TYPE(section_vals_type), POINTER :: cp_dbcsr_test_section, cp_fm_gemm_test_section, &
134 dbm_test_section, eigensolver_section, eri_mme_test_section, pw_transfer_section, &
135 rs_pw_transfer_section, shg_integrals_test_section
136
137 CALL timeset(routinen, handle)
138
139 logger => cp_get_default_logger()
140 iw = cp_print_key_unit_nr(logger, root_section, "TEST%PROGRAM_RUN_INFO", extension=".log")
141
142 IF (iw > 0) THEN
143 WRITE (iw, '(T2,79("*"))')
144 WRITE (iw, '(A,T31,A,T80,A)') ' *', ' PERFORMANCE TESTS ', '*'
145 WRITE (iw, '(T2,79("*"))')
146 END IF
147 !
148 CALL test_input(root_section, para_env)
149 !
150 IF (runtest(1) /= 0) CALL copy_test(para_env, iw)
151 !
152 IF (runtest(2) /= 0) CALL matmul_test(para_env, test_matmul=.true., test_dgemm=.false., iw=iw)
153 IF (runtest(5) /= 0) CALL matmul_test(para_env, test_matmul=.false., test_dgemm=.true., iw=iw)
154 !
155 IF (runtest(3) /= 0) CALL fft_test(para_env, iw, globenv%fftw_plan_type, &
156 globenv%fftw_wisdom_file_name)
157 !
158 IF (runtest(4) /= 0) CALL eri_test(iw)
159 !
160 IF (runtest(6) /= 0) CALL clebsch_gordon_test()
161 !
162 ! runtest 7 has been deleted and can be recycled
163 !
164 IF (runtest(8) /= 0) CALL mpi_perf_test(para_env, runtest(8), iw)
165 !
166 IF (runtest(10) /= 0) CALL validate_exp_minimax(runtest(10), iw)
167 !
168 IF (runtest(11) /= 0) CALL test_least_square_ft(runtest(11), iw)
169 !
170
171 rs_pw_transfer_section => section_vals_get_subs_vals(root_section, "TEST%RS_PW_TRANSFER")
172 CALL section_vals_get(rs_pw_transfer_section, explicit=explicit)
173 IF (explicit) THEN
174 CALL rs_pw_transfer_test(para_env, iw, globenv, rs_pw_transfer_section)
175 END IF
176
177 pw_transfer_section => section_vals_get_subs_vals(root_section, "TEST%PW_TRANSFER")
178 CALL section_vals_get(pw_transfer_section, explicit=explicit)
179 IF (explicit) THEN
180 CALL pw_fft_test(para_env, iw, globenv, pw_transfer_section)
181 END IF
182
183 cp_fm_gemm_test_section => section_vals_get_subs_vals(root_section, "TEST%CP_FM_GEMM")
184 CALL section_vals_get(cp_fm_gemm_test_section, explicit=explicit)
185 IF (explicit) THEN
186 CALL cp_fm_gemm_test(para_env, iw, cp_fm_gemm_test_section)
187 END IF
188
189 eigensolver_section => section_vals_get_subs_vals(root_section, "TEST%EIGENSOLVER")
190 CALL section_vals_get(eigensolver_section, explicit=explicit)
191 IF (explicit) THEN
192 CALL eigensolver_test(para_env, iw, eigensolver_section)
193 END IF
194
195 eri_mme_test_section => section_vals_get_subs_vals(root_section, "TEST%ERI_MME_TEST")
196 CALL section_vals_get(eri_mme_test_section, explicit=explicit)
197 IF (explicit) THEN
198 CALL cp_eri_mme_perf_acc_test(para_env, iw, eri_mme_test_section)
199 END IF
200
201 shg_integrals_test_section => section_vals_get_subs_vals(root_section, "TEST%SHG_INTEGRALS_TEST")
202 CALL section_vals_get(shg_integrals_test_section, explicit=explicit)
203 IF (explicit) THEN
204 CALL shg_integrals_perf_acc_test(iw, shg_integrals_test_section)
205 END IF
206
207 ! DBCSR tests
208 cp_dbcsr_test_section => section_vals_get_subs_vals(root_section, "TEST%CP_DBCSR")
209 CALL section_vals_get(cp_dbcsr_test_section, explicit=explicit)
210 IF (explicit) THEN
211 CALL cp_dbcsr_tests(para_env, iw, cp_dbcsr_test_section)
212 END IF
213
214 ! DBM tests
215 dbm_test_section => section_vals_get_subs_vals(root_section, "TEST%DBM")
216 CALL section_vals_get(dbm_test_section, explicit=explicit)
217 IF (explicit) THEN
218 CALL run_dbm_tests(para_env, iw, dbm_test_section)
219 END IF
220
221 CALL cp_print_key_finished_output(iw, logger, root_section, "TEST%PROGRAM_RUN_INFO")
222
223 CALL timestop(handle)
224
225 END SUBROUTINE lib_test
226
227! **************************************************************************************************
228!> \brief Reads input section &TEST ... &END
229!> \param root_section ...
230!> \param para_env ...
231!> \author JGH 30-NOV-2000
232!> \note
233!> I---------------------------------------------------------------------------I
234!> I SECTION: &TEST ... &END I
235!> I I
236!> I MEMORY max_memory I
237!> I COPY n I
238!> I MATMUL n I
239!> I FFT n I
240!> I ERI n I
241!> I PW_FFT n I
242!> I Clebsch-Gordon n I
243!> I RS_GRIDS n I
244!> I MPI n I
245!> I RNG n -> Parallel random number generator I
246!> I---------------------------------------------------------------------------I
247! **************************************************************************************************
248 SUBROUTINE test_input(root_section, para_env)
249 TYPE(section_vals_type), POINTER :: root_section
250 TYPE(mp_para_env_type), POINTER :: para_env
251
252 TYPE(section_vals_type), POINTER :: test_section
253
254!
255!..defaults
256! using this style is not recommended, introduce sections instead (see e.g. cp_fm_gemm)
257
258 runtest = 0
259 test_section => section_vals_get_subs_vals(root_section, "TEST")
260 CALL section_vals_val_get(test_section, "MEMORY", r_val=max_memory)
261 CALL section_vals_val_get(test_section, 'COPY', i_val=runtest(1))
262 CALL section_vals_val_get(test_section, 'MATMUL', i_val=runtest(2))
263 CALL section_vals_val_get(test_section, 'DGEMM', i_val=runtest(5))
264 CALL section_vals_val_get(test_section, 'FFT', i_val=runtest(3))
265 CALL section_vals_val_get(test_section, 'ERI', i_val=runtest(4))
266 CALL section_vals_val_get(test_section, 'CLEBSCH_GORDON', i_val=runtest(6))
267 CALL section_vals_val_get(test_section, 'MPI', i_val=runtest(8))
268 CALL section_vals_val_get(test_section, 'MINIMAX', i_val=runtest(10))
269 CALL section_vals_val_get(test_section, 'LEAST_SQ_FT', i_val=runtest(11))
270
271 CALL para_env%sync()
272 END SUBROUTINE test_input
273
274! **************************************************************************************************
275!> \brief Tests the performance to copy two vectors.
276!> \param para_env ...
277!> \param iw ...
278!> \par History
279!> none
280!> \author JGH 6-NOV-2000
281!> \note
282!> The results of these tests allow to determine the size of the cache
283!> of the CPU. This can be used to optimize the performance of the
284!> FFTSG library.
285! **************************************************************************************************
286 SUBROUTINE copy_test(para_env, iw)
287 TYPE(mp_para_env_type), POINTER :: para_env
288 INTEGER :: iw
289
290 INTEGER :: i, ierr, j, len, ntim, siz
291 REAL(kind=dp) :: perf, t, tend, tstart
292 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ca, cb
293
294! test for copy --> Cache size
295
296 siz = abs(runtest(1))
297 IF (para_env%is_source()) WRITE (iw, '(//,A,/)') " Test of copy ( F95 ) "
298 DO i = 6, 24
299 len = 2**i
300 IF (8.0_dp*real(len, kind=dp) > max_memory*0.5_dp) EXIT
301 ALLOCATE (ca(len), stat=ierr)
302 IF (ierr /= 0) EXIT
303 ALLOCATE (cb(len), stat=ierr)
304 IF (ierr /= 0) EXIT
305
306 CALL random_number(ca)
307 ntim = nint(1.e7_dp/real(len, kind=dp))
308 ntim = max(ntim, 1)
309 ntim = min(ntim, siz*10000)
310
311 tstart = m_walltime()
312 DO j = 1, ntim
313 cb(:) = ca(:)
314 ca(1) = real(j, kind=dp)
315 END DO
316 tend = m_walltime()
317 t = tend - tstart + threshold
318 IF (t > 0.0_dp) THEN
319 perf = real(ntim, kind=dp)*real(len, kind=dp)*1.e-6_dp/t
320 ELSE
321 perf = 0.0_dp
322 END IF
323
324 IF (para_env%is_source()) THEN
325 WRITE (iw, '(A,i2,i10,A,T59,F14.4,A)') " Copy test: Size = 2^", i, &
326 len/1024, " Kwords", perf, " Mcopy/s"
327 END IF
328
329 DEALLOCATE (ca)
330 DEALLOCATE (cb)
331 END DO
332 CALL para_env%sync()
333 END SUBROUTINE copy_test
334
335! **************************************************************************************************
336!> \brief Tests the performance of different kinds of matrix matrix multiply
337!> kernels for the BLAS and F95 intrinsic matmul.
338!> \param para_env ...
339!> \param test_matmul ...
340!> \param test_dgemm ...
341!> \param iw ...
342!> \par History
343!> none
344!> \author JGH 6-NOV-2000
345! **************************************************************************************************
346 SUBROUTINE matmul_test(para_env, test_matmul, test_dgemm, iw)
347 TYPE(mp_para_env_type), POINTER :: para_env
348 LOGICAL :: test_matmul, test_dgemm
349 INTEGER :: iw
350
351 INTEGER :: i, ierr, j, len, ntim, siz
352 REAL(kind=dp) :: perf, t, tend, tstart, xdum
353 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: ma, mb, mc
354
355! test for matrix multpies
356
357 IF (test_matmul) THEN
358 siz = abs(runtest(2))
359 IF (para_env%is_source()) WRITE (iw, '(//,A,/)') " Test of matmul ( F95 ) "
360 DO i = 5, siz, 2
361 len = 2**i + 1
362 IF (8.0_dp*real(len*len, kind=dp) > max_memory*0.3_dp) EXIT
363 ALLOCATE (ma(len, len), stat=ierr)
364 IF (ierr /= 0) EXIT
365 ALLOCATE (mb(len, len), stat=ierr)
366 IF (ierr /= 0) EXIT
367 ALLOCATE (mc(len, len), stat=ierr)
368 IF (ierr /= 0) EXIT
369 mc = 0.0_dp
370
371 CALL random_number(xdum)
372 ma = xdum
373 CALL random_number(xdum)
374 mb = xdum
375 ntim = nint(1.e8_dp/(2.0_dp*real(len, kind=dp)**3))
376 ntim = max(ntim, 1)
377 ntim = min(ntim, siz*200)
378 tstart = m_walltime()
379 DO j = 1, ntim
380 mc(:, :) = matmul(ma, mb)
381 ma(1, 1) = real(j, kind=dp)
382 END DO
383 tend = m_walltime()
384 t = tend - tstart + threshold
385 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
386 IF (para_env%is_source()) THEN
387 WRITE (iw, '(A,i6,T59,F14.4,A)') &
388 " Matrix multiply test: c = a * b Size = ", len, perf, " Mflop/s"
389 END IF
390 tstart = m_walltime()
391 DO j = 1, ntim
392 mc(:, :) = mc + matmul(ma, mb)
393 ma(1, 1) = real(j, kind=dp)
394 END DO
395 tend = m_walltime()
396 t = tend - tstart + threshold
397 IF (t > 0.0_dp) THEN
398 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
399 ELSE
400 perf = 0.0_dp
401 END IF
402
403 IF (para_env%is_source()) THEN
404 WRITE (iw, '(A,i6,T59,F14.4,A)') &
405 " Matrix multiply test: a = a * b Size = ", len, perf, " Mflop/s"
406 END IF
407
408 tstart = m_walltime()
409 DO j = 1, ntim
410 mc(:, :) = mc + matmul(ma, transpose(mb))
411 ma(1, 1) = real(j, kind=dp)
412 END DO
413 tend = m_walltime()
414 t = tend - tstart + threshold
415 IF (t > 0.0_dp) THEN
416 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
417 ELSE
418 perf = 0.0_dp
419 END IF
420
421 IF (para_env%is_source()) THEN
422 WRITE (iw, '(A,i6,T59,F14.4,A)') &
423 " Matrix multiply test: c = a * b(T) Size = ", len, perf, " Mflop/s"
424 END IF
425
426 tstart = m_walltime()
427 DO j = 1, ntim
428 mc(:, :) = mc + matmul(transpose(ma), mb)
429 ma(1, 1) = real(j, kind=dp)
430 END DO
431 tend = m_walltime()
432 t = tend - tstart + threshold
433 IF (t > 0.0_dp) THEN
434 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
435 ELSE
436 perf = 0.0_dp
437 END IF
438
439 IF (para_env%is_source()) THEN
440 WRITE (iw, '(A,i6,T59,F14.4,A)') &
441 " Matrix multiply test: c = a(T) * b Size = ", len, perf, " Mflop/s"
442 END IF
443
444 DEALLOCATE (ma)
445 DEALLOCATE (mb)
446 DEALLOCATE (mc)
447 END DO
448 END IF
449
450 ! test for matrix multpies
451 IF (test_dgemm) THEN
452 siz = abs(runtest(5))
453 IF (para_env%is_source()) WRITE (iw, '(//,A,/)') " Test of matmul ( BLAS ) "
454 DO i = 5, siz, 2
455 len = 2**i + 1
456 IF (8.0_dp*real(len*len, kind=dp) > max_memory*0.3_dp) EXIT
457 ALLOCATE (ma(len, len), stat=ierr)
458 IF (ierr /= 0) EXIT
459 ALLOCATE (mb(len, len), stat=ierr)
460 IF (ierr /= 0) EXIT
461 ALLOCATE (mc(len, len), stat=ierr)
462 IF (ierr /= 0) EXIT
463 mc = 0.0_dp
464
465 CALL random_number(xdum)
466 ma = xdum
467 CALL random_number(xdum)
468 mb = xdum
469 ntim = nint(1.e8_dp/(2.0_dp*real(len, kind=dp)**3))
470 ntim = max(ntim, 1)
471 ntim = min(ntim, 1000)
472
473 tstart = m_walltime()
474 DO j = 1, ntim
475 CALL dgemm("N", "N", len, len, len, 1.0_dp, ma, len, mb, len, 1.0_dp, mc, len)
476 END DO
477 tend = m_walltime()
478 t = tend - tstart + threshold
479 IF (t > 0.0_dp) THEN
480 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
481 ELSE
482 perf = 0.0_dp
483 END IF
484
485 IF (para_env%is_source()) THEN
486 WRITE (iw, '(A,i6,T59,F14.4,A)') &
487 " Matrix multiply test: c = a * b Size = ", len, perf, " Mflop/s"
488 END IF
489
490 tstart = m_walltime()
491 DO j = 1, ntim
492 CALL dgemm("N", "N", len, len, len, 1.0_dp, ma, len, mb, len, 1.0_dp, mc, len)
493 END DO
494 tend = m_walltime()
495 t = tend - tstart + threshold
496 IF (t > 0.0_dp) THEN
497 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
498 ELSE
499 perf = 0.0_dp
500 END IF
501
502 IF (para_env%is_source()) THEN
503 WRITE (iw, '(A,i6,T59,F14.4,A)') &
504 " Matrix multiply test: a = a * b Size = ", len, perf, " Mflop/s"
505 END IF
506
507 tstart = m_walltime()
508 DO j = 1, ntim
509 CALL dgemm("N", "T", len, len, len, 1.0_dp, ma, len, mb, len, 1.0_dp, mc, len)
510 END DO
511 tend = m_walltime()
512 t = tend - tstart + threshold
513 IF (t > 0.0_dp) THEN
514 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
515 ELSE
516 perf = 0.0_dp
517 END IF
518
519 IF (para_env%is_source()) THEN
520 WRITE (iw, '(A,i6,T59,F14.4,A)') &
521 " Matrix multiply test: c = a * b(T) Size = ", len, perf, " Mflop/s"
522 END IF
523
524 tstart = m_walltime()
525 DO j = 1, ntim
526 CALL dgemm("T", "N", len, len, len, 1.0_dp, ma, len, mb, len, 1.0_dp, mc, len)
527 END DO
528 tend = m_walltime()
529 t = tend - tstart + threshold
530 IF (t > 0.0_dp) THEN
531 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
532 ELSE
533 perf = 0.0_dp
534 END IF
535
536 IF (para_env%is_source()) THEN
537 WRITE (iw, '(A,i6,T59,F14.4,A)') &
538 " Matrix multiply test: c = a(T) * b Size = ", len, perf, " Mflop/s"
539 END IF
540
541 DEALLOCATE (ma)
542 DEALLOCATE (mb)
543 DEALLOCATE (mc)
544 END DO
545 END IF
546
547 CALL para_env%sync()
548
549 END SUBROUTINE matmul_test
550
551! **************************************************************************************************
552!> \brief Tests the performance of all available FFT libraries for 3D FFTs
553!> \param para_env ...
554!> \param iw ...
555!> \param fftw_plan_type ...
556!> \param wisdom_file where FFTW3 should look to save/load wisdom
557!> \par History
558!> none
559!> \author JGH 6-NOV-2000
560! **************************************************************************************************
561 SUBROUTINE fft_test(para_env, iw, fftw_plan_type, wisdom_file)
562
563 TYPE(mp_para_env_type), POINTER :: para_env
564 INTEGER :: iw, fftw_plan_type
565 CHARACTER(LEN=*), INTENT(IN) :: wisdom_file
566
567 INTEGER, PARAMETER :: ndate(3) = (/12, 48, 96/)
568
569 INTEGER :: iall, ierr, it, j, len, n(3), ntim, &
570 radix_in, radix_out, siz, stat
571 COMPLEX(KIND=dp), DIMENSION(4, 4, 4) :: zz
572 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: ca, cb, cc
573 CHARACTER(LEN=7) :: method
574 REAL(kind=dp) :: flops, perf, scale, t, tdiff, tend, &
575 tstart
576 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: ra
577
578! test for 3d FFT
579
580 IF (para_env%is_source()) WRITE (iw, '(//,A,/)') " Test of 3D-FFT "
581 siz = abs(runtest(3))
582
583 DO iall = 1, 100
584 SELECT CASE (iall)
585 CASE DEFAULT
586 EXIT
587 CASE (1)
588 CALL init_fft("FFTSG", alltoall=.false., fftsg_sizes=.true., wisdom_file=wisdom_file, &
589 pool_limit=10, plan_style=fftw_plan_type)
590 method = "FFTSG "
591 CASE (2)
592 cycle
593 CASE (3)
594 CALL init_fft("FFTW3", alltoall=.false., fftsg_sizes=.true., wisdom_file=wisdom_file, &
595 pool_limit=10, plan_style=fftw_plan_type)
596 method = "FFTW3 "
597 END SELECT
598 n = 4
599 zz = 0.0_dp
600 CALL fft3d(fwfft, n, zz, status=stat)
601 IF (stat == 0) THEN
602 DO it = 1, 3
603 radix_in = ndate(it)
604 CALL fft_radix_operations(radix_in, radix_out, fft_radix_closest)
605 len = radix_out
606 n = len
607 IF (16.0_dp*real(len*len*len, kind=dp) > max_memory*0.5_dp) EXIT
608 ALLOCATE (ra(len, len, len), stat=ierr)
609 ALLOCATE (ca(len, len, len), stat=ierr)
610 CALL random_number(ra)
611 ca(:, :, :) = ra
612 CALL random_number(ra)
613 ca(:, :, :) = ca + gaussi*ra
614 flops = real(len**3, kind=dp)*15.0_dp*log(real(len, kind=dp))
615 ntim = nint(siz*1.e7_dp/flops)
616 ntim = max(ntim, 1)
617 ntim = min(ntim, 200)
618 scale = 1.0_dp/real(len**3, kind=dp)
619 tstart = m_walltime()
620 DO j = 1, ntim
621 CALL fft3d(fwfft, n, ca)
622 CALL fft3d(bwfft, n, ca)
623 END DO
624 tend = m_walltime()
625 t = tend - tstart + threshold
626 IF (t > 0.0_dp) THEN
627 perf = real(ntim, kind=dp)*2.0_dp*flops*1.e-6_dp/t
628 ELSE
629 perf = 0.0_dp
630 END IF
631
632 IF (para_env%is_source()) THEN
633 WRITE (iw, '(T2,A,A,i6,T59,F14.4,A)') &
634 adjustr(method), " test (in-place) Size = ", len, perf, " Mflop/s"
635 END IF
636 DEALLOCATE (ca)
637 DEALLOCATE (ra)
638 END DO
639 IF (para_env%is_source()) WRITE (iw, *)
640 ! test if input data is preserved
641 len = 24
642 n = len
643 ALLOCATE (ra(len, len, len))
644 ALLOCATE (ca(len, len, len))
645 ALLOCATE (cb(len, len, len))
646 ALLOCATE (cc(len, len, len))
647 CALL random_number(ra)
648 ca(:, :, :) = ra
649 CALL random_number(ra)
650 ca(:, :, :) = ca + gaussi*ra
651 cc(:, :, :) = ca
652 CALL fft3d(fwfft, n, ca, cb)
653 tdiff = maxval(abs(ca - cc))
654 IF (tdiff > 1.0e-12_dp) THEN
655 IF (para_env%is_source()) &
656 WRITE (iw, '(T2,A,A,A)') adjustr(method), " FWFFT ", &
657 " Input array is changed in out-of-place FFT !"
658 ELSE
659 IF (para_env%is_source()) &
660 WRITE (iw, '(T2,A,A,A)') adjustr(method), " FWFFT ", &
661 " Input array is not changed in out-of-place FFT !"
662 END IF
663 ca(:, :, :) = cc
664 CALL fft3d(bwfft, n, ca, cb)
665 tdiff = maxval(abs(ca - cc))
666 IF (tdiff > 1.0e-12_dp) THEN
667 IF (para_env%is_source()) &
668 WRITE (iw, '(T2,A,A,A)') adjustr(method), " BWFFT ", &
669 " Input array is changed in out-of-place FFT !"
670 ELSE
671 IF (para_env%is_source()) &
672 WRITE (iw, '(T2,A,A,A)') adjustr(method), " BWFFT ", &
673 " Input array is not changed in out-of-place FFT !"
674 END IF
675 IF (para_env%is_source()) WRITE (iw, *)
676
677 DEALLOCATE (ra)
678 DEALLOCATE (ca)
679 DEALLOCATE (cb)
680 DEALLOCATE (cc)
681 END IF
682 CALL finalize_fft(para_env, wisdom_file=wisdom_file)
683 END DO
684
685 END SUBROUTINE fft_test
686
687! **************************************************************************************************
688!> \brief test rs_pw_transfer performance
689!> \param para_env ...
690!> \param iw ...
691!> \param globenv ...
692!> \param rs_pw_transfer_section ...
693!> \author Joost VandeVondele
694!> 9.2008 Randomise rs grid [Iain Bethune]
695!> (c) The Numerical Algorithms Group (NAG) Ltd, 2008 on behalf of the HECToR project
696! **************************************************************************************************
697 SUBROUTINE rs_pw_transfer_test(para_env, iw, globenv, rs_pw_transfer_section)
698
699 TYPE(mp_para_env_type), POINTER :: para_env
700 INTEGER :: iw
701 TYPE(global_environment_type), POINTER :: globenv
702 TYPE(section_vals_type), POINTER :: rs_pw_transfer_section
703
704 CHARACTER(LEN=*), PARAMETER :: routinen = 'rs_pw_transfer_test'
705
706 INTEGER :: halo_size, handle, i_loop, n_loop, ns_max
707 INTEGER, DIMENSION(3) :: no, np
708 INTEGER, DIMENSION(:), POINTER :: i_vals
709 LOGICAL :: do_rs2pw
710 REAL(kind=dp) :: tend, tstart
711 TYPE(cell_type), POINTER :: box
712 TYPE(pw_grid_type), POINTER :: grid
713 TYPE(pw_r3d_rs_type) :: ca
714 TYPE(realspace_grid_desc_type), POINTER :: rs_desc
715 TYPE(realspace_grid_input_type) :: input_settings
716 TYPE(realspace_grid_type) :: rs_grid
717 TYPE(section_vals_type), POINTER :: rs_grid_section
718
719 CALL timeset(routinen, handle)
720
721 !..set fft lib
722 CALL init_fft(globenv%default_fft_library, alltoall=.false., fftsg_sizes=.true., &
723 pool_limit=globenv%fft_pool_scratch_limit, &
724 wisdom_file=globenv%fftw_wisdom_file_name, &
725 plan_style=globenv%fftw_plan_type)
726
727 ! .. set cell (should otherwise be irrelevant)
728 NULLIFY (box)
729 CALL cell_create(box)
730 box%hmat = reshape((/20.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 20.0_dp, 0.0_dp, &
731 0.0_dp, 0.0_dp, 20.0_dp/), (/3, 3/))
732 CALL init_cell(box)
733
734 ! .. grid type and pw_grid
735 NULLIFY (grid)
736 CALL section_vals_val_get(rs_pw_transfer_section, "GRID", i_vals=i_vals)
737 np = i_vals
738 CALL pw_grid_create(grid, para_env, box%hmat, grid_span=fullspace, npts=np, fft_usage=.true., iounit=iw)
739 no = grid%npts
740
741 CALL ca%create(grid)
742 CALL pw_zero(ca)
743
744 ! .. rs input setting type
745 CALL section_vals_val_get(rs_pw_transfer_section, "HALO_SIZE", i_val=halo_size)
746 rs_grid_section => section_vals_get_subs_vals(rs_pw_transfer_section, "RS_GRID")
747 ns_max = 2*halo_size + 1
748 CALL init_input_type(input_settings, ns_max, rs_grid_section, 1, (/-1, -1, -1/))
749
750 ! .. rs type
751 NULLIFY (rs_desc)
752 CALL rs_grid_create_descriptor(rs_desc, pw_grid=grid, input_settings=input_settings)
753 CALL rs_grid_create(rs_grid, rs_desc)
754 CALL rs_grid_print(rs_grid, iw)
755 CALL rs_grid_zero(rs_grid)
756
757 ! Put random values on the grid, so summation check will pick up errors
758 CALL random_number(rs_grid%r)
759
760 CALL section_vals_val_get(rs_pw_transfer_section, "N_loop", i_val=n_loop)
761 CALL section_vals_val_get(rs_pw_transfer_section, "RS2PW", l_val=do_rs2pw)
762
763 ! go for the real loops, sync to get max timings
764 IF (para_env%is_source()) THEN
765 WRITE (iw, '(T2,A)') ""
766 WRITE (iw, '(T2,A)') "Timing rs_pw_transfer routine"
767 WRITE (iw, '(T2,A)') ""
768 WRITE (iw, '(T2,A)') "iteration time[s]"
769 END IF
770 DO i_loop = 1, n_loop
771 CALL para_env%sync()
772 tstart = m_walltime()
773 IF (do_rs2pw) THEN
774 CALL transfer_rs2pw(rs_grid, ca)
775 ELSE
776 CALL transfer_pw2rs(rs_grid, ca)
777 END IF
778 CALL para_env%sync()
779 tend = m_walltime()
780 IF (para_env%is_source()) THEN
781 WRITE (iw, '(T2,I9,1X,F12.6)') i_loop, tend - tstart
782 END IF
783 END DO
784
785 !cleanup
786 CALL rs_grid_release(rs_grid)
787 CALL rs_grid_release_descriptor(rs_desc)
788 CALL ca%release()
789 CALL pw_grid_release(grid)
790 CALL cell_release(box)
791 CALL finalize_fft(para_env, wisdom_file=globenv%fftw_wisdom_file_name)
792
793 CALL timestop(handle)
794
795 END SUBROUTINE rs_pw_transfer_test
796
797! **************************************************************************************************
798!> \brief Tests the performance of PW calls to FFT routines
799!> \param para_env ...
800!> \param iw ...
801!> \param globenv ...
802!> \param pw_transfer_section ...
803!> \par History
804!> JGH 6-Feb-2001 : Test and performance code
805!> Made input sensitive [Joost VandeVondele]
806!> \author JGH 1-JAN-2001
807! **************************************************************************************************
808 SUBROUTINE pw_fft_test(para_env, iw, globenv, pw_transfer_section)
809
810 TYPE(mp_para_env_type), POINTER :: para_env
811 INTEGER :: iw
812 TYPE(global_environment_type), POINTER :: globenv
813 TYPE(section_vals_type), POINTER :: pw_transfer_section
814
815 REAL(kind=dp), PARAMETER :: toler = 1.e-11_dp
816
817 INTEGER :: blocked_id, grid_span, i_layout, i_rep, &
818 ig, ip, itmp, n_loop, n_rep, nn, p, q
819 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: layouts
820 INTEGER, DIMENSION(2) :: distribution_layout
821 INTEGER, DIMENSION(3) :: no, np
822 INTEGER, DIMENSION(:), POINTER :: i_vals
823 LOGICAL :: debug, is_fullspace, odd, &
824 pw_grid_layout_all, spherical
825 REAL(kind=dp) :: em, et, flops, gsq, perf, t, t_max, &
826 t_min, tend, tstart
827 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: t_end, t_start
828 TYPE(cell_type), POINTER :: box
829 TYPE(pw_c1d_gs_type) :: ca, cc
830 TYPE(pw_c3d_rs_type) :: cb
831 TYPE(pw_grid_type), POINTER :: grid
832
833!..set fft lib
834
835 CALL init_fft(globenv%default_fft_library, alltoall=.false., fftsg_sizes=.true., &
836 pool_limit=globenv%fft_pool_scratch_limit, &
837 wisdom_file=globenv%fftw_wisdom_file_name, &
838 plan_style=globenv%fftw_plan_type)
839
840 !..the unit cell (should not really matter, the number of grid points do)
841 NULLIFY (box, grid)
842 CALL cell_create(box)
843 box%hmat = reshape((/10.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 8.0_dp, 0.0_dp, &
844 0.0_dp, 0.0_dp, 7.0_dp/), (/3, 3/))
845 CALL init_cell(box)
846
847 CALL section_vals_get(pw_transfer_section, n_repetition=n_rep)
848 DO i_rep = 1, n_rep
849
850 ! how often should we do the transfer
851 CALL section_vals_val_get(pw_transfer_section, "N_loop", i_rep_section=i_rep, i_val=n_loop)
852 ALLOCATE (t_start(n_loop))
853 ALLOCATE (t_end(n_loop))
854
855 ! setup of the grids
856 CALL section_vals_val_get(pw_transfer_section, "GRID", i_rep_section=i_rep, i_vals=i_vals)
857 np = i_vals
858
859 CALL section_vals_val_get(pw_transfer_section, "PW_GRID_BLOCKED", i_rep_section=i_rep, i_val=blocked_id)
860 CALL section_vals_val_get(pw_transfer_section, "DEBUG", i_rep_section=i_rep, l_val=debug)
861
862 CALL section_vals_val_get(pw_transfer_section, "PW_GRID_LAYOUT_ALL", i_rep_section=i_rep, &
863 l_val=pw_grid_layout_all)
864
865 ! prepare to loop over all or a specific layout
866 IF (pw_grid_layout_all) THEN
867 ! count layouts that fit
868 itmp = 0
869 ! start from 2, (/1,para_env%num_pe/) is not supported
870 DO p = 2, para_env%num_pe
871 q = para_env%num_pe/p
872 IF (p*q == para_env%num_pe) THEN
873 itmp = itmp + 1
874 END IF
875 END DO
876 ! build list
877 ALLOCATE (layouts(2, itmp))
878 itmp = 0
879 DO p = 2, para_env%num_pe
880 q = para_env%num_pe/p
881 IF (p*q == para_env%num_pe) THEN
882 itmp = itmp + 1
883 layouts(:, itmp) = (/p, q/)
884 END IF
885 END DO
886 ELSE
887 CALL section_vals_val_get(pw_transfer_section, "PW_GRID_LAYOUT", i_rep_section=i_rep, i_vals=i_vals)
888 ALLOCATE (layouts(2, 1))
889 layouts(:, 1) = i_vals
890 END IF
891
892 DO i_layout = 1, SIZE(layouts, 2)
893
894 distribution_layout = layouts(:, i_layout)
895
896 CALL section_vals_val_get(pw_transfer_section, "PW_GRID", i_rep_section=i_rep, i_val=itmp)
897
898 ! from cp_control_utils
899 SELECT CASE (itmp)
900 CASE (do_pwgrid_spherical)
901 spherical = .true.
902 is_fullspace = .false.
903 CASE (do_pwgrid_ns_fullspace)
904 spherical = .false.
905 is_fullspace = .true.
906 CASE (do_pwgrid_ns_halfspace)
907 spherical = .false.
908 is_fullspace = .false.
909 END SELECT
910
911 ! from pw_env_methods
912 IF (spherical) THEN
913 grid_span = halfspace
914 spherical = .true.
915 odd = .true.
916 ELSE IF (is_fullspace) THEN
917 grid_span = fullspace
918 spherical = .false.
919 odd = .false.
920 ELSE
921 grid_span = halfspace
922 spherical = .false.
923 odd = .true.
924 END IF
925
926 ! actual setup
927 CALL pw_grid_create(grid, para_env, box%hmat, grid_span=grid_span, odd=odd, spherical=spherical, &
928 blocked=blocked_id, npts=np, fft_usage=.true., &
929 rs_dims=distribution_layout, iounit=iw)
930
931 IF (iw > 0) CALL m_flush(iw)
932
933 ! note that the number of grid points might be different from what the user requested (fft-able needed)
934 no = grid%npts
935
936 CALL ca%create(grid)
937 CALL cb%create(grid)
938 CALL cc%create(grid)
939
940 ! initialize data
941 CALL pw_zero(ca)
942 CALL pw_zero(cb)
943 CALL pw_zero(cc)
944 nn = SIZE(ca%array)
945 DO ig = 1, nn
946 gsq = grid%gsq(ig)
947 ca%array(ig) = exp(-gsq)
948 END DO
949
950 flops = product(no)*30.0_dp*log(real(maxval(no), kind=dp))
951 tstart = m_walltime()
952 DO ip = 1, n_loop
953 CALL para_env%sync()
954 t_start(ip) = m_walltime()
955 CALL pw_transfer(ca, cb, debug)
956 CALL pw_transfer(cb, cc, debug)
957 CALL para_env%sync()
958 t_end(ip) = m_walltime()
959 END DO
960 tend = m_walltime()
961 t = tend - tstart + threshold
962 IF (t > 0.0_dp) THEN
963 perf = real(n_loop, kind=dp)*2.0_dp*flops*1.e-6_dp/t
964 ELSE
965 perf = 0.0_dp
966 END IF
967
968 em = maxval(abs(ca%array(:) - cc%array(:)))
969 CALL para_env%max(em)
970 et = sum(abs(ca%array(:) - cc%array(:)))
971 CALL para_env%sum(et)
972 t_min = minval(t_end - t_start)
973 t_max = maxval(t_end - t_start)
974
975 IF (para_env%is_source()) THEN
976 WRITE (iw, *)
977 WRITE (iw, '(A,T67,E14.6)') " Parallel FFT Tests: Maximal Error ", em
978 WRITE (iw, '(A,T67,E14.6)') " Parallel FFT Tests: Total Error ", et
979 WRITE (iw, '(A,T67,F14.0)') &
980 " Parallel FFT Tests: Performance [Mflops] ", perf
981 WRITE (iw, '(A,T67,F14.6)') " Best time : ", t_min
982 WRITE (iw, '(A,T67,F14.6)') " Worst time: ", t_max
983 IF (iw > 0) CALL m_flush(iw)
984 END IF
985
986 ! need debugging ???
987 IF (em > toler .OR. et > toler) THEN
988 cpwarn("The FFT results are not accurate ... starting debug pw_transfer")
989 CALL pw_transfer(ca, cb, .true.)
990 CALL pw_transfer(cb, cc, .true.)
991 END IF
992
993 ! done with these grids
994 CALL ca%release()
995 CALL cb%release()
996 CALL cc%release()
997 CALL pw_grid_release(grid)
998
999 END DO
1000
1001 ! local arrays
1002 DEALLOCATE (layouts)
1003 DEALLOCATE (t_start)
1004 DEALLOCATE (t_end)
1005
1006 END DO
1007
1008 ! cleanup
1009 CALL cell_release(box)
1010 CALL finalize_fft(para_env, wisdom_file=globenv%fftw_wisdom_file_name)
1011
1012 END SUBROUTINE pw_fft_test
1013
1014! **************************************************************************************************
1015!> \brief Tests the eigensolver library routines
1016!> \param para_env ...
1017!> \param iw ...
1018!> \param eigensolver_section ...
1019!> \par History
1020!> JGH 6-Feb-2001 : Test and performance code
1021!> \author JGH 1-JAN-2001
1022! **************************************************************************************************
1023 SUBROUTINE eigensolver_test(para_env, iw, eigensolver_section)
1024
1025 TYPE(mp_para_env_type), POINTER :: para_env
1026 INTEGER :: iw
1027 TYPE(section_vals_type), POINTER :: eigensolver_section
1028
1029 INTEGER :: diag_method, i, i_loop, i_rep, &
1030 init_method, j, n, n_loop, n_rep, &
1031 neig, unit_number
1032 REAL(kind=dp) :: t1, t2
1033 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
1034 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: buffer
1035 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1036 TYPE(cp_fm_struct_type), POINTER :: fmstruct
1037 TYPE(cp_fm_type) :: eigenvectors, matrix, work
1038 TYPE(rng_stream_type), ALLOCATABLE :: rng_stream
1039
1040 IF (iw > 0) THEN
1041 WRITE (unit=iw, fmt="(/,/,T2,A,/)") "EIGENSOLVER TEST"
1042 END IF
1043
1044 ! create blacs env corresponding to para_env
1045 NULLIFY (blacs_env)
1046 CALL cp_blacs_env_create(blacs_env=blacs_env, &
1047 para_env=para_env)
1048
1049 ! loop over all tests
1050 CALL section_vals_get(eigensolver_section, n_repetition=n_rep)
1051 DO i_rep = 1, n_rep
1052
1053 ! parse section
1054 CALL section_vals_val_get(eigensolver_section, "N", i_rep_section=i_rep, i_val=n)
1055 CALL section_vals_val_get(eigensolver_section, "EIGENVALUES", i_rep_section=i_rep, i_val=neig)
1056 CALL section_vals_val_get(eigensolver_section, "DIAG_METHOD", i_rep_section=i_rep, i_val=diag_method)
1057 CALL section_vals_val_get(eigensolver_section, "INIT_METHOD", i_rep_section=i_rep, i_val=init_method)
1058 CALL section_vals_val_get(eigensolver_section, "N_loop", i_rep_section=i_rep, i_val=n_loop)
1059
1060 ! proper number of eigs
1061 IF (neig < 0) neig = n
1062 neig = min(neig, n)
1063
1064 ! report
1065 IF (iw > 0) THEN
1066 WRITE (iw, *) "Matrix size", n
1067 WRITE (iw, *) "Number of eigenvalues", neig
1068 WRITE (iw, *) "Timing loops", n_loop
1069 SELECT CASE (diag_method)
1070 CASE (do_diag_syevd)
1071 WRITE (iw, *) "Diag using syevd"
1072 CASE (do_diag_syevx)
1073 WRITE (iw, *) "Diag using syevx"
1074 CASE DEFAULT
1075 ! stop
1076 END SELECT
1077
1078 SELECT CASE (init_method)
1079 CASE (do_mat_random)
1080 WRITE (iw, *) "using random matrix"
1081 CASE (do_mat_read)
1082 WRITE (iw, *) "reading from file"
1083 CASE DEFAULT
1084 ! stop
1085 END SELECT
1086 END IF
1087
1088 ! create matrix struct type
1089 NULLIFY (fmstruct)
1090 CALL cp_fm_struct_create(fmstruct=fmstruct, &
1091 para_env=para_env, &
1092 context=blacs_env, &
1093 nrow_global=n, &
1094 ncol_global=n)
1095
1096 ! create all needed matrices, and buffers for the eigenvalues
1097 CALL cp_fm_create(matrix=matrix, &
1098 matrix_struct=fmstruct, &
1099 name="MATRIX")
1100 CALL cp_fm_set_all(matrix, 0.0_dp)
1101
1102 CALL cp_fm_create(matrix=eigenvectors, &
1103 matrix_struct=fmstruct, &
1104 name="EIGENVECTORS")
1105 CALL cp_fm_set_all(eigenvectors, 0.0_dp)
1106
1107 CALL cp_fm_create(matrix=work, &
1108 matrix_struct=fmstruct, &
1109 name="WORK")
1110 CALL cp_fm_set_all(matrix, 0.0_dp)
1111
1112 ALLOCATE (eigenvalues(n))
1113 eigenvalues = 0.0_dp
1114 ALLOCATE (buffer(1, n))
1115
1116 ! generate initial matrix, either by reading a file, or using random numbers
1117 IF (para_env%is_source()) THEN
1118 SELECT CASE (init_method)
1119 CASE (do_mat_random)
1120 rng_stream = rng_stream_type( &
1121 name="rng_stream", &
1122 distribution_type=uniform, &
1123 extended_precision=.true.)
1124 CASE (do_mat_read)
1125 CALL open_file(file_name="MATRIX", &
1126 file_action="READ", &
1127 file_form="FORMATTED", &
1128 file_status="OLD", &
1129 unit_number=unit_number)
1130 END SELECT
1131 END IF
1132
1133 DO i = 1, n
1134 IF (para_env%is_source()) THEN
1135 SELECT CASE (init_method)
1136 CASE (do_mat_random)
1137 DO j = i, n
1138 buffer(1, j) = rng_stream%next() - 0.5_dp
1139 END DO
1140 !MK activate/modify for a diagonal dominant symmetric matrix:
1141 !MK buffer(1,i) = 10.0_dp*buffer(1,i)
1142 CASE (do_mat_read)
1143 READ (unit=unit_number, fmt=*) buffer(1, 1:n)
1144 END SELECT
1145 END IF
1146 CALL para_env%bcast(buffer)
1147 SELECT CASE (init_method)
1148 CASE (do_mat_random)
1149 CALL cp_fm_set_submatrix(fm=matrix, &
1150 new_values=buffer, &
1151 start_row=i, &
1152 start_col=i, &
1153 n_rows=1, &
1154 n_cols=n - i + 1, &
1155 alpha=1.0_dp, &
1156 beta=0.0_dp, &
1157 transpose=.false.)
1158 CALL cp_fm_set_submatrix(fm=matrix, &
1159 new_values=buffer, &
1160 start_row=i, &
1161 start_col=i, &
1162 n_rows=n - i + 1, &
1163 n_cols=1, &
1164 alpha=1.0_dp, &
1165 beta=0.0_dp, &
1166 transpose=.true.)
1167 CASE (do_mat_read)
1168 CALL cp_fm_set_submatrix(fm=matrix, &
1169 new_values=buffer, &
1170 start_row=i, &
1171 start_col=1, &
1172 n_rows=1, &
1173 n_cols=n, &
1174 alpha=1.0_dp, &
1175 beta=0.0_dp, &
1176 transpose=.false.)
1177 END SELECT
1178 END DO
1179
1180 DEALLOCATE (buffer)
1181
1182 IF (para_env%is_source()) THEN
1183 SELECT CASE (init_method)
1184 CASE (do_mat_read)
1185 CALL close_file(unit_number=unit_number)
1186 END SELECT
1187 END IF
1188
1189 DO i_loop = 1, n_loop
1190 eigenvalues = 0.0_dp
1191 CALL cp_fm_set_all(eigenvectors, 0.0_dp)
1192 CALL cp_fm_to_fm(source=matrix, &
1193 destination=work)
1194
1195 ! DONE, now testing
1196 t1 = m_walltime()
1197 SELECT CASE (diag_method)
1198 CASE (do_diag_syevd)
1199 CALL cp_fm_syevd(matrix=work, &
1200 eigenvectors=eigenvectors, &
1201 eigenvalues=eigenvalues)
1202 CASE (do_diag_syevx)
1203 CALL cp_fm_syevx(matrix=work, &
1204 eigenvectors=eigenvectors, &
1205 eigenvalues=eigenvalues, &
1206 neig=neig, &
1207 work_syevx=1.0_dp)
1208 END SELECT
1209 t2 = m_walltime()
1210 IF (iw > 0) WRITE (iw, *) "Timing for loop ", i_loop, " : ", t2 - t1
1211 END DO
1212
1213 IF (iw > 0) THEN
1214 WRITE (iw, *) "Eigenvalues: "
1215 WRITE (unit=iw, fmt="(T3,5F14.6)") eigenvalues(1:neig)
1216 WRITE (unit=iw, fmt="(T3,A4,F16.6)") "Sum:", sum(eigenvalues(1:neig))
1217 WRITE (iw, *) ""
1218 END IF
1219
1220 ! Clean up
1221 DEALLOCATE (eigenvalues)
1222 CALL cp_fm_release(matrix=work)
1223 CALL cp_fm_release(matrix=eigenvectors)
1224 CALL cp_fm_release(matrix=matrix)
1225 CALL cp_fm_struct_release(fmstruct=fmstruct)
1226
1227 END DO
1228
1229 CALL cp_blacs_env_release(blacs_env=blacs_env)
1230
1231 END SUBROUTINE eigensolver_test
1232
1233! **************************************************************************************************
1234!> \brief Tests the parallel matrix multiply
1235!> \param para_env ...
1236!> \param iw ...
1237!> \param cp_fm_gemm_test_section ...
1238! **************************************************************************************************
1239 SUBROUTINE cp_fm_gemm_test(para_env, iw, cp_fm_gemm_test_section)
1240
1241 TYPE(mp_para_env_type), POINTER :: para_env
1242 INTEGER :: iw
1243 TYPE(section_vals_type), POINTER :: cp_fm_gemm_test_section
1244
1245 CHARACTER(LEN=1) :: transa, transb
1246 INTEGER :: i_loop, i_rep, k, m, n, n_loop, n_rep, ncol_block, ncol_block_actual, &
1247 ncol_global, np, nrow_block, nrow_block_actual, nrow_global
1248 INTEGER, DIMENSION(:), POINTER :: grid_2d
1249 LOGICAL :: force_blocksize, row_major, transa_p, &
1250 transb_p
1251 REAL(kind=dp) :: t1, t2, t3, t4
1252 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1253 TYPE(cp_fm_struct_type), POINTER :: fmstruct_a, fmstruct_b, fmstruct_c
1254 TYPE(cp_fm_type) :: matrix_a, matrix_b, matrix_c
1255
1256 CALL section_vals_get(cp_fm_gemm_test_section, n_repetition=n_rep)
1257 DO i_rep = 1, n_rep
1258
1259 ! how often should we do the multiply
1260 CALL section_vals_val_get(cp_fm_gemm_test_section, "N_loop", i_rep_section=i_rep, i_val=n_loop)
1261
1262 ! matrices def.
1263 CALL section_vals_val_get(cp_fm_gemm_test_section, "K", i_rep_section=i_rep, i_val=k)
1264 CALL section_vals_val_get(cp_fm_gemm_test_section, "N", i_rep_section=i_rep, i_val=n)
1265 CALL section_vals_val_get(cp_fm_gemm_test_section, "M", i_rep_section=i_rep, i_val=m)
1266 CALL section_vals_val_get(cp_fm_gemm_test_section, "transa", i_rep_section=i_rep, l_val=transa_p)
1267 CALL section_vals_val_get(cp_fm_gemm_test_section, "transb", i_rep_section=i_rep, l_val=transb_p)
1268 CALL section_vals_val_get(cp_fm_gemm_test_section, "nrow_block", i_rep_section=i_rep, i_val=nrow_block)
1269 CALL section_vals_val_get(cp_fm_gemm_test_section, "ncol_block", i_rep_section=i_rep, i_val=ncol_block)
1270 CALL section_vals_val_get(cp_fm_gemm_test_section, "ROW_MAJOR", i_rep_section=i_rep, l_val=row_major)
1271 CALL section_vals_val_get(cp_fm_gemm_test_section, "GRID_2D", i_rep_section=i_rep, i_vals=grid_2d)
1272 CALL section_vals_val_get(cp_fm_gemm_test_section, "FORCE_BLOCKSIZE", i_rep_section=i_rep, l_val=force_blocksize)
1273 transa = "N"
1274 transb = "N"
1275 IF (transa_p) transa = "T"
1276 IF (transb_p) transb = "T"
1277
1278 IF (iw > 0) THEN
1279 WRITE (iw, '(T2,A)') "----------- TESTING PARALLEL MATRIX MULTIPLY -------------"
1280 WRITE (iw, '(T2,A)', advance="NO") "C = "
1281 IF (transa_p) THEN
1282 WRITE (iw, '(A)', advance="NO") "TRANSPOSE(A) x"
1283 ELSE
1284 WRITE (iw, '(A)', advance="NO") "A x "
1285 END IF
1286 IF (transb_p) THEN
1287 WRITE (iw, '(A)') "TRANSPOSE(B) "
1288 ELSE
1289 WRITE (iw, '(A)') "B "
1290 END IF
1291 WRITE (iw, '(T2,A,T50,I5,A,I5)') 'requested block size', nrow_block, ' by ', ncol_block
1292 WRITE (iw, '(T2,A,T50,I5)') 'number of repetitions of cp_fm_gemm ', n_loop
1293 WRITE (iw, '(T2,A,T50,L5)') 'Row Major', row_major
1294 WRITE (iw, '(T2,A,T50,2I7)') 'GRID_2D ', grid_2d
1295 WRITE (iw, '(T2,A,T50,L5)') 'Force blocksize ', force_blocksize
1296 ! check the return value of pilaenv, too small values limit the performance (assuming pdgemm is the vanilla variant)
1297 np = cp_fm_pilaenv(0, 'D')
1298 IF (np > 0) THEN
1299 WRITE (iw, '(T2,A,T50,I5)') 'PILAENV blocksize', np
1300 END IF
1301 END IF
1302
1303 NULLIFY (blacs_env)
1304 CALL cp_blacs_env_create(blacs_env=blacs_env, &
1305 para_env=para_env, &
1306 row_major=row_major, &
1307 grid_2d=grid_2d)
1308
1309 NULLIFY (fmstruct_a)
1310 IF (transa_p) THEN
1311 nrow_global = m; ncol_global = k
1312 ELSE
1313 nrow_global = k; ncol_global = m
1314 END IF
1315 CALL cp_fm_struct_create(fmstruct=fmstruct_a, para_env=para_env, context=blacs_env, &
1316 nrow_global=nrow_global, ncol_global=ncol_global, &
1317 nrow_block=nrow_block, ncol_block=ncol_block, force_block=force_blocksize)
1318 CALL cp_fm_struct_get(fmstruct_a, nrow_block=nrow_block_actual, ncol_block=ncol_block_actual)
1319 IF (iw > 0) WRITE (iw, '(T2,A,I9,A,I9,A,I5,A,I5)') 'matrix A ', nrow_global, " by ", ncol_global, &
1320 ' using blocks of ', nrow_block_actual, ' by ', ncol_block_actual
1321
1322 IF (transb_p) THEN
1323 nrow_global = n; ncol_global = m
1324 ELSE
1325 nrow_global = m; ncol_global = n
1326 END IF
1327 NULLIFY (fmstruct_b)
1328 CALL cp_fm_struct_create(fmstruct=fmstruct_b, para_env=para_env, context=blacs_env, &
1329 nrow_global=nrow_global, ncol_global=ncol_global, &
1330 nrow_block=nrow_block, ncol_block=ncol_block, force_block=force_blocksize)
1331 CALL cp_fm_struct_get(fmstruct_b, nrow_block=nrow_block_actual, ncol_block=ncol_block_actual)
1332 IF (iw > 0) WRITE (iw, '(T2,A,I9,A,I9,A,I5,A,I5)') 'matrix B ', nrow_global, " by ", ncol_global, &
1333 ' using blocks of ', nrow_block_actual, ' by ', ncol_block_actual
1334
1335 NULLIFY (fmstruct_c)
1336 nrow_global = k
1337 ncol_global = n
1338 CALL cp_fm_struct_create(fmstruct=fmstruct_c, para_env=para_env, context=blacs_env, &
1339 nrow_global=nrow_global, ncol_global=ncol_global, &
1340 nrow_block=nrow_block, ncol_block=ncol_block, force_block=force_blocksize)
1341 CALL cp_fm_struct_get(fmstruct_c, nrow_block=nrow_block_actual, ncol_block=ncol_block_actual)
1342 IF (iw > 0) WRITE (iw, '(T2,A,I9,A,I9,A,I5,A,I5)') 'matrix C ', nrow_global, " by ", ncol_global, &
1343 ' using blocks of ', nrow_block_actual, ' by ', ncol_block_actual
1344
1345 CALL cp_fm_create(matrix=matrix_a, matrix_struct=fmstruct_a, name="MATRIX A")
1346 CALL cp_fm_create(matrix=matrix_b, matrix_struct=fmstruct_b, name="MATRIX B")
1347 CALL cp_fm_create(matrix=matrix_c, matrix_struct=fmstruct_c, name="MATRIX C")
1348
1349 CALL random_number(matrix_a%local_data)
1350 CALL random_number(matrix_b%local_data)
1351 CALL random_number(matrix_c%local_data)
1352
1353 IF (iw > 0) CALL m_flush(iw)
1354
1355 t1 = m_walltime()
1356 DO i_loop = 1, n_loop
1357 t3 = m_walltime()
1358 CALL parallel_gemm(transa, transb, k, n, m, 1.0_dp, matrix_a, matrix_b, 0.0_dp, matrix_c)
1359 t4 = m_walltime()
1360 IF (iw > 0) THEN
1361 WRITE (iw, '(T2,A,T50,F12.6)') "cp_fm_gemm timing: ", (t4 - t3)
1362 CALL m_flush(iw)
1363 END IF
1364 END DO
1365 t2 = m_walltime()
1366
1367 IF (iw > 0) THEN
1368 WRITE (iw, '(T2,A,T50,F12.6)') "average cp_fm_gemm timing: ", (t2 - t1)/n_loop
1369 IF (t2 > t1) THEN
1370 WRITE (iw, '(T2,A,T50,F12.6)') "cp_fm_gemm Gflops per MPI task: ", &
1371 2*real(m, kind=dp)*real(n, kind=dp)*real(k, kind=dp)*n_loop/max(0.001_dp, t2 - t1)/1.0e9_dp/para_env%num_pe
1372 END IF
1373 END IF
1374
1375 CALL cp_fm_release(matrix=matrix_a)
1376 CALL cp_fm_release(matrix=matrix_b)
1377 CALL cp_fm_release(matrix=matrix_c)
1378 CALL cp_fm_struct_release(fmstruct=fmstruct_a)
1379 CALL cp_fm_struct_release(fmstruct=fmstruct_b)
1380 CALL cp_fm_struct_release(fmstruct=fmstruct_c)
1381 CALL cp_blacs_env_release(blacs_env=blacs_env)
1382
1383 END DO
1384
1385 END SUBROUTINE cp_fm_gemm_test
1386
1387! **************************************************************************************************
1388!> \brief Tests the DBCSR interface.
1389!> \param para_env ...
1390!> \param iw ...
1391!> \param input_section ...
1392! **************************************************************************************************
1393 SUBROUTINE cp_dbcsr_tests(para_env, iw, input_section)
1394
1395 TYPE(mp_para_env_type), POINTER :: para_env
1396 INTEGER :: iw
1397 TYPE(section_vals_type), POINTER :: input_section
1398
1399 CHARACTER, DIMENSION(3) :: types
1400 INTEGER :: data_type, i_rep, k, m, n, n_loop, &
1401 n_rep, test_type
1402 INTEGER, DIMENSION(:), POINTER :: bs_k, bs_m, bs_n, nproc
1403 LOGICAL :: always_checksum, retain_sparsity, &
1404 transa_p, transb_p
1405 REAL(kind=dp) :: alpha, beta, filter_eps, s_a, s_b, s_c
1406
1407! ---------------------------------------------------------------------------
1408
1409 NULLIFY (bs_m, bs_n, bs_k)
1410 CALL section_vals_get(input_section, n_repetition=n_rep)
1411 CALL dbcsr_reset_randmat_seed()
1412 DO i_rep = 1, n_rep
1413 ! how often should we do the multiply
1414 CALL section_vals_val_get(input_section, "N_loop", i_rep_section=i_rep, i_val=n_loop)
1415
1416 ! matrices def.
1417 CALL section_vals_val_get(input_section, "TEST_TYPE", i_rep_section=i_rep, i_val=test_type)
1418 CALL section_vals_val_get(input_section, "DATA_TYPE", i_rep_section=i_rep, i_val=data_type)
1419 CALL section_vals_val_get(input_section, "K", i_rep_section=i_rep, i_val=k)
1420 CALL section_vals_val_get(input_section, "N", i_rep_section=i_rep, i_val=n)
1421 CALL section_vals_val_get(input_section, "M", i_rep_section=i_rep, i_val=m)
1422 CALL section_vals_val_get(input_section, "transa", i_rep_section=i_rep, l_val=transa_p)
1423 CALL section_vals_val_get(input_section, "transb", i_rep_section=i_rep, l_val=transb_p)
1424 CALL section_vals_val_get(input_section, "bs_m", i_rep_section=i_rep, &
1425 i_vals=bs_m)
1426 CALL section_vals_val_get(input_section, "bs_n", i_rep_section=i_rep, &
1427 i_vals=bs_n)
1428 CALL section_vals_val_get(input_section, "bs_k", i_rep_section=i_rep, &
1429 i_vals=bs_k)
1430 CALL section_vals_val_get(input_section, "keepsparse", i_rep_section=i_rep, l_val=retain_sparsity)
1431 CALL section_vals_val_get(input_section, "asparsity", i_rep_section=i_rep, r_val=s_a)
1432 CALL section_vals_val_get(input_section, "bsparsity", i_rep_section=i_rep, r_val=s_b)
1433 CALL section_vals_val_get(input_section, "csparsity", i_rep_section=i_rep, r_val=s_c)
1434 CALL section_vals_val_get(input_section, "alpha", i_rep_section=i_rep, r_val=alpha)
1435 CALL section_vals_val_get(input_section, "beta", i_rep_section=i_rep, r_val=beta)
1436 CALL section_vals_val_get(input_section, "nproc", i_rep_section=i_rep, &
1437 i_vals=nproc)
1438 CALL section_vals_val_get(input_section, "atype", i_rep_section=i_rep, &
1439 c_val=types(1))
1440 CALL section_vals_val_get(input_section, "btype", i_rep_section=i_rep, &
1441 c_val=types(2))
1442 CALL section_vals_val_get(input_section, "ctype", i_rep_section=i_rep, &
1443 c_val=types(3))
1444 CALL section_vals_val_get(input_section, "filter_eps", &
1445 i_rep_section=i_rep, r_val=filter_eps)
1446 CALL section_vals_val_get(input_section, "ALWAYS_CHECKSUM", i_rep_section=i_rep, l_val=always_checksum)
1447
1448 CALL dbcsr_run_tests(para_env%get_handle(), iw, nproc, &
1449 (/m, n, k/), &
1450 (/transa_p, transb_p/), &
1451 bs_m, bs_n, bs_k, &
1452 (/s_a, s_b, s_c/), &
1453 alpha, beta, &
1454 data_type=data_type, &
1455 test_type=test_type, &
1456 n_loops=n_loop, eps=filter_eps, retain_sparsity=retain_sparsity, &
1457 always_checksum=always_checksum)
1458 END DO
1459 END SUBROUTINE cp_dbcsr_tests
1460
1461! **************************************************************************************************
1462!> \brief Tests the DBM library.
1463!> \param para_env ...
1464!> \param iw ...
1465!> \param input_section ...
1466! **************************************************************************************************
1467 SUBROUTINE run_dbm_tests(para_env, iw, input_section)
1468
1469 TYPE(mp_para_env_type), POINTER :: para_env
1470 INTEGER :: iw
1471 TYPE(section_vals_type), POINTER :: input_section
1472
1473 INTEGER :: i_rep, k, m, n, n_loop, n_rep
1474 INTEGER, DIMENSION(:), POINTER :: bs_k, bs_m, bs_n
1475 LOGICAL :: always_checksum, retain_sparsity, &
1476 transa_p, transb_p
1477 REAL(kind=dp) :: alpha, beta, filter_eps, s_a, s_b, s_c
1478
1479! ---------------------------------------------------------------------------
1480
1481 NULLIFY (bs_m, bs_n, bs_k)
1482 CALL section_vals_get(input_section, n_repetition=n_rep)
1483 CALL dbcsr_reset_randmat_seed()
1484 DO i_rep = 1, n_rep
1485 CALL section_vals_val_get(input_section, "N_loop", i_rep_section=i_rep, i_val=n_loop)
1486 CALL section_vals_val_get(input_section, "K", i_rep_section=i_rep, i_val=k)
1487 CALL section_vals_val_get(input_section, "N", i_rep_section=i_rep, i_val=n)
1488 CALL section_vals_val_get(input_section, "M", i_rep_section=i_rep, i_val=m)
1489 CALL section_vals_val_get(input_section, "transa", i_rep_section=i_rep, l_val=transa_p)
1490 CALL section_vals_val_get(input_section, "transb", i_rep_section=i_rep, l_val=transb_p)
1491 CALL section_vals_val_get(input_section, "bs_m", i_rep_section=i_rep, i_vals=bs_m)
1492 CALL section_vals_val_get(input_section, "bs_n", i_rep_section=i_rep, i_vals=bs_n)
1493 CALL section_vals_val_get(input_section, "bs_k", i_rep_section=i_rep, i_vals=bs_k)
1494 CALL section_vals_val_get(input_section, "keepsparse", i_rep_section=i_rep, l_val=retain_sparsity)
1495 CALL section_vals_val_get(input_section, "asparsity", i_rep_section=i_rep, r_val=s_a)
1496 CALL section_vals_val_get(input_section, "bsparsity", i_rep_section=i_rep, r_val=s_b)
1497 CALL section_vals_val_get(input_section, "csparsity", i_rep_section=i_rep, r_val=s_c)
1498 CALL section_vals_val_get(input_section, "alpha", i_rep_section=i_rep, r_val=alpha)
1499 CALL section_vals_val_get(input_section, "beta", i_rep_section=i_rep, r_val=beta)
1500 CALL section_vals_val_get(input_section, "filter_eps", i_rep_section=i_rep, r_val=filter_eps)
1501 CALL section_vals_val_get(input_section, "ALWAYS_CHECKSUM", i_rep_section=i_rep, l_val=always_checksum)
1502
1503 CALL dbm_run_tests(mp_group=para_env, &
1504 io_unit=iw, &
1505 matrix_sizes=(/m, n, k/), &
1506 trs=(/transa_p, transb_p/), &
1507 bs_m=bs_m, &
1508 bs_n=bs_n, &
1509 bs_k=bs_k, &
1510 sparsities=(/s_a, s_b, s_c/), &
1511 alpha=alpha, &
1512 beta=beta, &
1513 n_loops=n_loop, &
1514 eps=filter_eps, &
1515 retain_sparsity=retain_sparsity, &
1516 always_checksum=always_checksum)
1517 END DO
1518 END SUBROUTINE run_dbm_tests
1519
1520END MODULE library_tests
dgemm
static void dgemm(const char transa, const char transb, const int m, const int n, const int k, const double alpha, const double *a, const int lda, const double *b, const int ldb, const double beta, double *c, const int ldc)
Convenient wrapper to hide Fortran nature of dgemm_, swapping a and b.
Definition grid_cpu_task_list.c:214
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
fft_tools::fft3d
Definition fft_tools.F:166
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
pw_grids::pw_grid_create
Definition pw_grids.F:81
pw_methods::pw_transfer
Definition pw_methods.F:304
pw_methods::pw_zero
Definition pw_methods.F:83
ai_coulomb_test
Test of Electron Repulsion Routines (ERI)
Definition ai_coulomb_test.F:14
ai_coulomb_test::threshold
real(kind=dp), parameter threshold
Definition ai_coulomb_test.F:29
ai_coulomb_test::eri_test
subroutine, public eri_test(iw)
...
Definition ai_coulomb_test.F:43
cell_methods
Handles all functions related to the CELL.
Definition cell_methods.F:15
cell_methods::init_cell
subroutine, public init_cell(cell, hmat, periodic)
Initialise/readjust a simulation cell after hmat has been changed.
Definition cell_methods.F:118
cell_methods::cell_create
subroutine, public cell_create(cell, hmat, periodic, tag)
allocates and initializes a cell
Definition cell_methods.F:86
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::cell_release
subroutine, public cell_release(cell)
releases the given cell (see doc/ReferenceCounting.html)
Definition cell_types.F:559
cg_test
Test of Clebsch-Gordon Coefficients.
Definition cg_test.F:14
cg_test::clebsch_gordon_test
subroutine, public clebsch_gordon_test()
...
Definition cg_test.F:42
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_eri_mme_interface
Interface to Minimax-Ewald method for periodic ERI's to be used in CP2K.
Definition cp_eri_mme_interface.F:12
cp_eri_mme_interface::cp_eri_mme_perf_acc_test
subroutine, public cp_eri_mme_perf_acc_test(para_env, iw, eri_mme_test_section)
...
Definition cp_eri_mme_interface.F:753
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_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_gemm
subroutine, public cp_fm_gemm(transa, transb, m, n, k, alpha, matrix_a, matrix_b, beta, matrix_c, a_first_col, a_first_row, b_first_col, b_first_row, c_first_col, c_first_row)
computes matrix_c = beta * matrix_c + alpha * ( matrix_a ** transa ) * ( matrix_b ** transb )
Definition cp_fm_basic_linalg.F:439
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::cp_fm_syevd
subroutine, public cp_fm_syevd(matrix, eigenvectors, eigenvalues, info)
Computes all eigenvalues and vectors of a real symmetric matrix significantly faster than syevx,...
Definition cp_fm_diag.F:443
cp_fm_diag::cp_fm_syevx
subroutine, public cp_fm_syevx(matrix, eigenvectors, eigenvalues, neig, work_syevx)
compute eigenvalues and optionally eigenvectors of a real symmetric matrix using scalapack....
Definition cp_fm_diag.F:667
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_get
subroutine, public cp_fm_struct_get(fmstruct, para_env, context, descriptor, ncol_block, nrow_block, nrow_global, ncol_global, first_p_pos, row_indices, col_indices, nrow_local, ncol_local, nrow_locals, ncol_locals, local_leading_dimension)
returns the values of various attributes of the matrix structure
Definition cp_fm_struct.F:440
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_set_submatrix
subroutine, public cp_fm_set_submatrix(fm, new_values, start_row, start_col, n_rows, n_cols, alpha, beta, transpose)
sets a submatrix of a full matrix fm(start_row:start_row+n_rows,start_col:start_col+n_cols) = alpha*o...
Definition cp_fm_types.F:761
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:528
cp_fm_types::cp_fm_pilaenv
integer function, public cp_fm_pilaenv(ictxt, prec)
...
Definition cp_fm_types.F:2455
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
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_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_realspace_grid_init
Definition cp_realspace_grid_init.F:15
cp_realspace_grid_init::init_input_type
subroutine, public init_input_type(input_settings, nsmax, rs_grid_section, ilevel, higher_grid_layout)
parses an input section to assign the proper values to the input type
Definition cp_realspace_grid_init.F:48
dbm_tests
Definition dbm_tests.F:8
dbm_tests::dbm_run_tests
subroutine, public dbm_run_tests(mp_group, io_unit, matrix_sizes, trs, bs_m, bs_n, bs_k, sparsities, alpha, beta, n_loops, eps, retain_sparsity, always_checksum)
Tests the DBM library.
Definition dbm_tests.F:54
fft_tools
Definition fft_tools.F:29
fft_tools::fft_radix_operations
subroutine, public fft_radix_operations(radix_in, radix_out, operation)
Determine the allowed lengths of FFT's '''.
Definition fft_tools.F:239
fft_tools::bwfft
integer, parameter, public bwfft
Definition fft_tools.F:146
fft_tools::fft_radix_closest
integer, parameter, public fft_radix_closest
Definition fft_tools.F:147
fft_tools::init_fft
subroutine, public init_fft(fftlib, alltoall, fftsg_sizes, pool_limit, wisdom_file, plan_style)
...
Definition fft_tools.F:186
fft_tools::fwfft
integer, parameter, public fwfft
Definition fft_tools.F:146
fft_tools::finalize_fft
subroutine, public finalize_fft(para_env, wisdom_file)
does whatever is needed to finalize the current fft setup
Definition fft_tools.F:216
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_diag_syevd
integer, parameter, public do_diag_syevd
Definition input_constants.F:74
input_constants::do_mat_read
integer, parameter, public do_mat_read
Definition input_constants.F:77
input_constants::do_pwgrid_ns_fullspace
integer, parameter, public do_pwgrid_ns_fullspace
Definition input_constants.F:236
input_constants::do_diag_syevx
integer, parameter, public do_diag_syevx
Definition input_constants.F:74
input_constants::do_pwgrid_spherical
integer, parameter, public do_pwgrid_spherical
Definition input_constants.F:236
input_constants::do_mat_random
integer, parameter, public do_mat_random
Definition input_constants.F:77
input_constants::do_pwgrid_ns_halfspace
integer, parameter, public do_pwgrid_ns_halfspace
Definition input_constants.F:236
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
library_tests
Performance tests for basic tasks like matrix multiplies, copy, fft.
Definition library_tests.F:18
library_tests::lib_test
subroutine, public lib_test(root_section, para_env, globenv)
Master routine for tests.
Definition library_tests.F:123
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:131
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:148
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::gaussi
complex(kind=dp), parameter, public gaussi
Definition mathconstants.F:142
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
minimax_exp
Routines to calculate the minimax coefficients in order to approximate 1/x as a sum over exponential ...
Definition minimax_exp.F:29
minimax_exp::validate_exp_minimax
subroutine, public validate_exp_minimax(n_r, iw)
Unit test checking that numerical error of minimax approximations generated using any k15 or k53 coef...
Definition minimax_exp.F:246
mp2_grids
Routines to calculate frequency and time grids (integration points and weights) for correlation metho...
Definition mp2_grids.F:14
mp2_grids::test_least_square_ft
subroutine, public test_least_square_ft(nr, iw)
test the singular value decomposition for the computation of integration weights for the Fourier tran...
Definition mp2_grids.F:1148
mp_perf_test
Interface to the message passing library MPI.
Definition mp_perf_test.F:23
mp_perf_test::mpi_perf_test
subroutine, public mpi_perf_test(comm, npow, output_unit)
Tests the MPI library.
Definition mp_perf_test.F:55
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
parallel_rng_types
Parallel (pseudo)random number generator (RNG) for multiple streams and substreams of random numbers.
Definition parallel_rng_types.F:51
parallel_rng_types::advance
subroutine advance(self, e, c)
Advance the state by n steps, i.e. jump n steps forward, if n > 0, or backward if n < 0.
Definition parallel_rng_types.F:228
parallel_rng_types::uniform
integer, parameter, public uniform
Definition parallel_rng_types.F:73
pw_grid_types
Definition pw_grid_types.F:13
pw_grid_types::halfspace
integer, parameter, public halfspace
Definition pw_grid_types.F:26
pw_grid_types::fullspace
integer, parameter, public fullspace
Definition pw_grid_types.F:26
pw_grids
This module defines the grid data type and some basic operations on it.
Definition pw_grids.F:36
pw_grids::pw_grid_release
subroutine, public pw_grid_release(pw_grid)
releases the given pw grid
Definition pw_grids.F:2163
pw_methods
Definition pw_methods.F:25
pw_types
Definition pw_types.F:24
realspace_grid_types
Definition realspace_grid_types.F:18
realspace_grid_types::rs_grid_print
subroutine, public rs_grid_print(rs, iounit)
Print information on grids to output.
Definition realspace_grid_types.F:579
realspace_grid_types::rs_grid_create
subroutine, public rs_grid_create(rs, desc)
...
Definition realspace_grid_types.F:478
realspace_grid_types::rs_grid_create_descriptor
subroutine, public rs_grid_create_descriptor(desc, pw_grid, input_settings, border_points)
Determine the setup of real space grids - this is divided up into the creation of a descriptor and th...
Definition realspace_grid_types.F:202
realspace_grid_types::transfer_pw2rs
subroutine, public transfer_pw2rs(rs, pw)
...
Definition realspace_grid_types.F:694
realspace_grid_types::rs_grid_release_descriptor
subroutine, public rs_grid_release_descriptor(rs_desc)
releases the given rs grid descriptor (see doc/ReferenceCounting.html)
Definition realspace_grid_types.F:2032
realspace_grid_types::transfer_rs2pw
subroutine, public transfer_rs2pw(rs, pw)
...
Definition realspace_grid_types.F:652
realspace_grid_types::rs_grid_release
subroutine, public rs_grid_release(rs_grid)
releases the given rs grid (see doc/ReferenceCounting.html)
Definition realspace_grid_types.F:2012
realspace_grid_types::rs_grid_zero
subroutine, public rs_grid_zero(rs)
Initialize grid to zero.
Definition realspace_grid_types.F:1905
shg_integrals_test
Calculates 2-center integrals for different r12 operators comparing the Solid harmonic Gaussian integ...
Definition shg_integrals_test.F:13
shg_integrals_test::shg_integrals_perf_acc_test
subroutine, public shg_integrals_perf_acc_test(iw, shg_integrals_test_section)
Unit test for performance and accuracy of the SHG integrals.
Definition shg_integrals_test.F:205
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
global_types::global_environment_type
contains the initially parsed file and the initial parallel environment
Definition global_types.F:66
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
parallel_rng_types::rng_stream_type
Definition parallel_rng_types.F:157
pw_grid_types::pw_grid_type
Definition pw_grid_types.F:52
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_c3d_rs_type
Definition pw_types.F:88
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
realspace_grid_types::realspace_grid_desc_type
Definition realspace_grid_types.F:90
realspace_grid_types::realspace_grid_input_type
Definition realspace_grid_types.F:80
realspace_grid_types::realspace_grid_type
Definition realspace_grid_types.F:136