(git:ed6f26b)
Loading...
Searching...
No Matches
library_tests.F
Go to the documentation of this file.
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 message_passing, ONLY: mp_para_env_type
77 USE minimax_exp, ONLY: validate_exp_minimax
78 USE mp2_grids, ONLY: test_least_square_ft
79 USE mp_perf_test, ONLY: mpi_perf_test
80 USE parallel_gemm_api, ONLY: parallel_gemm
81 USE parallel_rng_types, ONLY: uniform,&
82 rng_stream_type
83 USE pw_grid_types, ONLY: fullspace,&
84 halfspace,&
85 pw_grid_type
86 USE pw_grids, ONLY: pw_grid_create,&
87 pw_grid_release
88 USE pw_methods, ONLY: pw_transfer,&
89 pw_zero
90 USE pw_types, ONLY: pw_c1d_gs_type,&
91 pw_c3d_rs_type,&
92 pw_r3d_rs_type
93 USE realspace_grid_types, ONLY: &
94 realspace_grid_desc_type, realspace_grid_input_type, realspace_grid_type, rs_grid_create, &
95 rs_grid_create_descriptor, rs_grid_print, rs_grid_release, rs_grid_release_descriptor, &
96 rs_grid_zero, transfer_pw2rs, transfer_rs2pw
97 USE shg_integrals_test, ONLY: shg_integrals_perf_acc_test
98#include "./base/base_uses.f90"
99
100 IMPLICIT NONE
101
102 PRIVATE
103 PUBLIC :: lib_test
104
105 INTEGER :: runtest(100)
106 REAL(KIND=dp) :: max_memory
107 REAL(KIND=dp), PARAMETER :: threshold = 1.0e-8_dp
108 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'library_tests'
109
110CONTAINS
111
112! **************************************************************************************************
113!> \brief Master routine for tests
114!> \param root_section ...
115!> \param para_env ...
116!> \param globenv ...
117!> \par History
118!> none
119!> \author JGH 6-NOV-2000
120! **************************************************************************************************
121 SUBROUTINE lib_test(root_section, para_env, globenv)
122
123 TYPE(section_vals_type), POINTER :: root_section
124 TYPE(mp_para_env_type), POINTER :: para_env
125 TYPE(global_environment_type), POINTER :: globenv
126
127 CHARACTER(LEN=*), PARAMETER :: routinen = 'lib_test'
128
129 INTEGER :: handle, iw
130 LOGICAL :: explicit
131 TYPE(cp_logger_type), POINTER :: logger
132 TYPE(section_vals_type), POINTER :: cp_dbcsr_test_section, cp_fm_gemm_test_section, &
133 dbm_test_section, eigensolver_section, eri_mme_test_section, pw_transfer_section, &
134 rs_pw_transfer_section, shg_integrals_test_section
135
136 CALL timeset(routinen, handle)
137
138 logger => cp_get_default_logger()
139 iw = cp_print_key_unit_nr(logger, root_section, "TEST%PROGRAM_RUN_INFO", extension=".log")
140
141 IF (iw > 0) THEN
142 WRITE (iw, '(T2,79("*"))')
143 WRITE (iw, '(A,T31,A,T80,A)') ' *', ' PERFORMANCE TESTS ', '*'
144 WRITE (iw, '(T2,79("*"))')
145 END IF
146 !
147 CALL test_input(root_section, para_env)
148 !
149 IF (runtest(1) /= 0) CALL copy_test(para_env, iw)
150 !
151 IF (runtest(2) /= 0) CALL matmul_test(para_env, test_matmul=.true., test_dgemm=.false., iw=iw)
152 IF (runtest(5) /= 0) CALL matmul_test(para_env, test_matmul=.false., test_dgemm=.true., iw=iw)
153 !
154 IF (runtest(3) /= 0) CALL fft_test(para_env, iw, globenv%fftw_plan_type, &
155 globenv%fftw_wisdom_file_name)
156 !
157 IF (runtest(4) /= 0) CALL eri_test(iw)
158 !
159 IF (runtest(6) /= 0) CALL clebsch_gordon_test()
160 !
161 ! runtest 7 has been deleted and can be recycled
162 !
163 IF (runtest(8) /= 0) CALL mpi_perf_test(para_env, runtest(8), iw)
164 !
165 IF (runtest(10) /= 0) CALL validate_exp_minimax(runtest(10), iw)
166 !
167 IF (runtest(11) /= 0) CALL test_least_square_ft(runtest(11), iw)
168 !
169
170 rs_pw_transfer_section => section_vals_get_subs_vals(root_section, "TEST%RS_PW_TRANSFER")
171 CALL section_vals_get(rs_pw_transfer_section, explicit=explicit)
172 IF (explicit) THEN
173 CALL rs_pw_transfer_test(para_env, iw, globenv, rs_pw_transfer_section)
174 END IF
175
176 pw_transfer_section => section_vals_get_subs_vals(root_section, "TEST%PW_TRANSFER")
177 CALL section_vals_get(pw_transfer_section, explicit=explicit)
178 IF (explicit) THEN
179 CALL pw_fft_test(para_env, iw, globenv, pw_transfer_section)
180 END IF
181
182 cp_fm_gemm_test_section => section_vals_get_subs_vals(root_section, "TEST%CP_FM_GEMM")
183 CALL section_vals_get(cp_fm_gemm_test_section, explicit=explicit)
184 IF (explicit) THEN
185 CALL cp_fm_gemm_test(para_env, iw, cp_fm_gemm_test_section)
186 END IF
187
188 eigensolver_section => section_vals_get_subs_vals(root_section, "TEST%EIGENSOLVER")
189 CALL section_vals_get(eigensolver_section, explicit=explicit)
190 IF (explicit) THEN
191 CALL eigensolver_test(para_env, iw, eigensolver_section)
192 END IF
193
194 eri_mme_test_section => section_vals_get_subs_vals(root_section, "TEST%ERI_MME_TEST")
195 CALL section_vals_get(eri_mme_test_section, explicit=explicit)
196 IF (explicit) THEN
197 CALL cp_eri_mme_perf_acc_test(para_env, iw, eri_mme_test_section)
198 END IF
199
200 shg_integrals_test_section => section_vals_get_subs_vals(root_section, "TEST%SHG_INTEGRALS_TEST")
201 CALL section_vals_get(shg_integrals_test_section, explicit=explicit)
202 IF (explicit) THEN
203 CALL shg_integrals_perf_acc_test(iw, shg_integrals_test_section)
204 END IF
205
206 ! DBCSR tests
207 cp_dbcsr_test_section => section_vals_get_subs_vals(root_section, "TEST%CP_DBCSR")
208 CALL section_vals_get(cp_dbcsr_test_section, explicit=explicit)
209 IF (explicit) THEN
210 CALL cp_dbcsr_tests(para_env, iw, cp_dbcsr_test_section)
211 END IF
212
213 ! DBM tests
214 dbm_test_section => section_vals_get_subs_vals(root_section, "TEST%DBM")
215 CALL section_vals_get(dbm_test_section, explicit=explicit)
216 IF (explicit) THEN
217 CALL run_dbm_tests(para_env, iw, dbm_test_section)
218 END IF
219
220 CALL cp_print_key_finished_output(iw, logger, root_section, "TEST%PROGRAM_RUN_INFO")
221
222 CALL timestop(handle)
223
224 END SUBROUTINE lib_test
225
226! **************************************************************************************************
227!> \brief Reads input section &TEST ... &END
228!> \param root_section ...
229!> \param para_env ...
230!> \author JGH 30-NOV-2000
231!> \note
232!> I---------------------------------------------------------------------------I
233!> I SECTION: &TEST ... &END I
234!> I I
235!> I MEMORY max_memory I
236!> I COPY n I
237!> I MATMUL n I
238!> I FFT n I
239!> I ERI n I
240!> I PW_FFT n I
241!> I Clebsch-Gordon n I
242!> I RS_GRIDS n I
243!> I MPI n I
244!> I RNG n -> Parallel random number generator I
245!> I---------------------------------------------------------------------------I
246! **************************************************************************************************
247 SUBROUTINE test_input(root_section, para_env)
248 TYPE(section_vals_type), POINTER :: root_section
249 TYPE(mp_para_env_type), POINTER :: para_env
250
251 TYPE(section_vals_type), POINTER :: test_section
252
253!
254!..defaults
255! using this style is not recommended, introduce sections instead (see e.g. cp_fm_gemm)
256
257 runtest = 0
258 test_section => section_vals_get_subs_vals(root_section, "TEST")
259 CALL section_vals_val_get(test_section, "MEMORY", r_val=max_memory)
260 CALL section_vals_val_get(test_section, 'COPY', i_val=runtest(1))
261 CALL section_vals_val_get(test_section, 'MATMUL', i_val=runtest(2))
262 CALL section_vals_val_get(test_section, 'DGEMM', i_val=runtest(5))
263 CALL section_vals_val_get(test_section, 'FFT', i_val=runtest(3))
264 CALL section_vals_val_get(test_section, 'ERI', i_val=runtest(4))
265 CALL section_vals_val_get(test_section, 'CLEBSCH_GORDON', i_val=runtest(6))
266 CALL section_vals_val_get(test_section, 'MPI', i_val=runtest(8))
267 CALL section_vals_val_get(test_section, 'MINIMAX', i_val=runtest(10))
268 CALL section_vals_val_get(test_section, 'LEAST_SQ_FT', i_val=runtest(11))
269
270 CALL para_env%sync()
271 END SUBROUTINE test_input
272
273! **************************************************************************************************
274!> \brief Tests the performance to copy two vectors.
275!> \param para_env ...
276!> \param iw ...
277!> \par History
278!> none
279!> \author JGH 6-NOV-2000
280!> \note
281!> The results of these tests allow to determine the size of the cache
282!> of the CPU. This can be used to optimize the performance of the
283!> FFTSG library.
284! **************************************************************************************************
285 SUBROUTINE copy_test(para_env, iw)
286 TYPE(mp_para_env_type), POINTER :: para_env
287 INTEGER :: iw
288
289 INTEGER :: i, ierr, j, len, ntim, siz
290 REAL(kind=dp) :: perf, t, tend, tstart
291 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ca, cb
292
293! test for copy --> Cache size
294
295 siz = abs(runtest(1))
296 IF (para_env%is_source()) WRITE (iw, '(//,A,/)') " Test of copy ( F95 ) "
297 DO i = 6, 24
298 len = 2**i
299 IF (8.0_dp*real(len, kind=dp) > max_memory*0.5_dp) EXIT
300 ALLOCATE (ca(len), stat=ierr)
301 IF (ierr /= 0) EXIT
302 ALLOCATE (cb(len), stat=ierr)
303 IF (ierr /= 0) EXIT
304
305 CALL random_number(ca)
306 ntim = nint(1.e7_dp/real(len, kind=dp))
307 ntim = max(ntim, 1)
308 ntim = min(ntim, siz*10000)
309
310 tstart = m_walltime()
311 DO j = 1, ntim
312 cb(:) = ca(:)
313 ca(1) = real(j, kind=dp)
314 END DO
315 tend = m_walltime()
316 t = tend - tstart + threshold
317 IF (t > 0.0_dp) THEN
318 perf = real(ntim, kind=dp)*real(len, kind=dp)*1.e-6_dp/t
319 ELSE
320 perf = 0.0_dp
321 END IF
322
323 IF (para_env%is_source()) THEN
324 WRITE (iw, '(A,i2,i10,A,T59,F14.4,A)') " Copy test: Size = 2^", i, &
325 len/1024, " Kwords", perf, " Mcopy/s"
326 END IF
327
328 DEALLOCATE (ca)
329 DEALLOCATE (cb)
330 END DO
331 CALL para_env%sync()
332 END SUBROUTINE copy_test
333
334! **************************************************************************************************
335!> \brief Tests the performance of different kinds of matrix matrix multiply
336!> kernels for the BLAS and F95 intrinsic matmul.
337!> \param para_env ...
338!> \param test_matmul ...
339!> \param test_dgemm ...
340!> \param iw ...
341!> \par History
342!> none
343!> \author JGH 6-NOV-2000
344! **************************************************************************************************
345 SUBROUTINE matmul_test(para_env, test_matmul, test_dgemm, iw)
346 TYPE(mp_para_env_type), POINTER :: para_env
347 LOGICAL :: test_matmul, test_dgemm
348 INTEGER :: iw
349
350 INTEGER :: i, ierr, j, len, ntim, siz
351 REAL(kind=dp) :: perf, t, tend, tstart, xdum
352 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: ma, mb, mc
353
354! test for matrix multpies
355
356 IF (test_matmul) THEN
357 siz = abs(runtest(2))
358 IF (para_env%is_source()) WRITE (iw, '(//,A,/)') " Test of matmul ( F95 ) "
359 DO i = 5, siz, 2
360 len = 2**i + 1
361 IF (8.0_dp*real(len*len, kind=dp) > max_memory*0.3_dp) EXIT
362 ALLOCATE (ma(len, len), stat=ierr)
363 IF (ierr /= 0) EXIT
364 ALLOCATE (mb(len, len), stat=ierr)
365 IF (ierr /= 0) EXIT
366 ALLOCATE (mc(len, len), stat=ierr)
367 IF (ierr /= 0) EXIT
368 mc = 0.0_dp
369
370 CALL random_number(xdum)
371 ma = xdum
372 CALL random_number(xdum)
373 mb = xdum
374 ntim = nint(1.e8_dp/(2.0_dp*real(len, kind=dp)**3))
375 ntim = max(ntim, 1)
376 ntim = min(ntim, siz*200)
377 tstart = m_walltime()
378 DO j = 1, ntim
379 mc(:, :) = matmul(ma, mb)
380 ma(1, 1) = real(j, kind=dp)
381 END DO
382 tend = m_walltime()
383 t = tend - tstart + threshold
384 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
385 IF (para_env%is_source()) THEN
386 WRITE (iw, '(A,i6,T59,F14.4,A)') &
387 " Matrix multiply test: c = a * b Size = ", len, perf, " Mflop/s"
388 END IF
389 tstart = m_walltime()
390 DO j = 1, ntim
391 mc(:, :) = mc + matmul(ma, mb)
392 ma(1, 1) = real(j, kind=dp)
393 END DO
394 tend = m_walltime()
395 t = tend - tstart + threshold
396 IF (t > 0.0_dp) THEN
397 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
398 ELSE
399 perf = 0.0_dp
400 END IF
401
402 IF (para_env%is_source()) THEN
403 WRITE (iw, '(A,i6,T59,F14.4,A)') &
404 " Matrix multiply test: a = a * b Size = ", len, perf, " Mflop/s"
405 END IF
406
407 tstart = m_walltime()
408 DO j = 1, ntim
409 mc(:, :) = mc + matmul(ma, transpose(mb))
410 ma(1, 1) = real(j, kind=dp)
411 END DO
412 tend = m_walltime()
413 t = tend - tstart + threshold
414 IF (t > 0.0_dp) THEN
415 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
416 ELSE
417 perf = 0.0_dp
418 END IF
419
420 IF (para_env%is_source()) THEN
421 WRITE (iw, '(A,i6,T59,F14.4,A)') &
422 " Matrix multiply test: c = a * b(T) Size = ", len, perf, " Mflop/s"
423 END IF
424
425 tstart = m_walltime()
426 DO j = 1, ntim
427 mc(:, :) = mc + matmul(transpose(ma), mb)
428 ma(1, 1) = real(j, kind=dp)
429 END DO
430 tend = m_walltime()
431 t = tend - tstart + threshold
432 IF (t > 0.0_dp) THEN
433 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
434 ELSE
435 perf = 0.0_dp
436 END IF
437
438 IF (para_env%is_source()) THEN
439 WRITE (iw, '(A,i6,T59,F14.4,A)') &
440 " Matrix multiply test: c = a(T) * b Size = ", len, perf, " Mflop/s"
441 END IF
442
443 DEALLOCATE (ma)
444 DEALLOCATE (mb)
445 DEALLOCATE (mc)
446 END DO
447 END IF
448
449 ! test for matrix multpies
450 IF (test_dgemm) THEN
451 siz = abs(runtest(5))
452 IF (para_env%is_source()) WRITE (iw, '(//,A,/)') " Test of matmul ( BLAS ) "
453 DO i = 5, siz, 2
454 len = 2**i + 1
455 IF (8.0_dp*real(len*len, kind=dp) > max_memory*0.3_dp) EXIT
456 ALLOCATE (ma(len, len), stat=ierr)
457 IF (ierr /= 0) EXIT
458 ALLOCATE (mb(len, len), stat=ierr)
459 IF (ierr /= 0) EXIT
460 ALLOCATE (mc(len, len), stat=ierr)
461 IF (ierr /= 0) EXIT
462 mc = 0.0_dp
463
464 CALL random_number(xdum)
465 ma = xdum
466 CALL random_number(xdum)
467 mb = xdum
468 ntim = nint(1.e8_dp/(2.0_dp*real(len, kind=dp)**3))
469 ntim = max(ntim, 1)
470 ntim = min(ntim, 1000)
471
472 tstart = m_walltime()
473 DO j = 1, ntim
474 CALL dgemm("N", "N", len, len, len, 1.0_dp, ma, len, mb, len, 1.0_dp, mc, len)
475 END DO
476 tend = m_walltime()
477 t = tend - tstart + threshold
478 IF (t > 0.0_dp) THEN
479 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
480 ELSE
481 perf = 0.0_dp
482 END IF
483
484 IF (para_env%is_source()) THEN
485 WRITE (iw, '(A,i6,T59,F14.4,A)') &
486 " Matrix multiply test: c = a * b Size = ", len, perf, " Mflop/s"
487 END IF
488
489 tstart = m_walltime()
490 DO j = 1, ntim
491 CALL dgemm("N", "N", len, len, len, 1.0_dp, ma, len, mb, len, 1.0_dp, mc, len)
492 END DO
493 tend = m_walltime()
494 t = tend - tstart + threshold
495 IF (t > 0.0_dp) THEN
496 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
497 ELSE
498 perf = 0.0_dp
499 END IF
500
501 IF (para_env%is_source()) THEN
502 WRITE (iw, '(A,i6,T59,F14.4,A)') &
503 " Matrix multiply test: a = a * b Size = ", len, perf, " Mflop/s"
504 END IF
505
506 tstart = m_walltime()
507 DO j = 1, ntim
508 CALL dgemm("N", "T", len, len, len, 1.0_dp, ma, len, mb, len, 1.0_dp, mc, len)
509 END DO
510 tend = m_walltime()
511 t = tend - tstart + threshold
512 IF (t > 0.0_dp) THEN
513 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
514 ELSE
515 perf = 0.0_dp
516 END IF
517
518 IF (para_env%is_source()) THEN
519 WRITE (iw, '(A,i6,T59,F14.4,A)') &
520 " Matrix multiply test: c = a * b(T) Size = ", len, perf, " Mflop/s"
521 END IF
522
523 tstart = m_walltime()
524 DO j = 1, ntim
525 CALL dgemm("T", "N", len, len, len, 1.0_dp, ma, len, mb, len, 1.0_dp, mc, len)
526 END DO
527 tend = m_walltime()
528 t = tend - tstart + threshold
529 IF (t > 0.0_dp) THEN
530 perf = real(ntim, kind=dp)*2.0_dp*real(len, kind=dp)**3*1.e-6_dp/t
531 ELSE
532 perf = 0.0_dp
533 END IF
534
535 IF (para_env%is_source()) THEN
536 WRITE (iw, '(A,i6,T59,F14.4,A)') &
537 " Matrix multiply test: c = a(T) * b Size = ", len, perf, " Mflop/s"
538 END IF
539
540 DEALLOCATE (ma)
541 DEALLOCATE (mb)
542 DEALLOCATE (mc)
543 END DO
544 END IF
545
546 CALL para_env%sync()
547
548 END SUBROUTINE matmul_test
549
550! **************************************************************************************************
551!> \brief Tests the performance of all available FFT libraries for 3D FFTs
552!> \param para_env ...
553!> \param iw ...
554!> \param fftw_plan_type ...
555!> \param wisdom_file where FFTW3 should look to save/load wisdom
556!> \par History
557!> none
558!> \author JGH 6-NOV-2000
559! **************************************************************************************************
560 SUBROUTINE fft_test(para_env, iw, fftw_plan_type, wisdom_file)
561
562 TYPE(mp_para_env_type), POINTER :: para_env
563 INTEGER :: iw, fftw_plan_type
564 CHARACTER(LEN=*), INTENT(IN) :: wisdom_file
565
566 INTEGER, PARAMETER :: ndate(3) = (/12, 48, 96/)
567
568 INTEGER :: iall, ierr, it, j, len, n(3), ntim, &
569 radix_in, radix_out, siz, stat
570 COMPLEX(KIND=dp), DIMENSION(4, 4, 4) :: zz
571 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: ca, cb, cc
572 CHARACTER(LEN=7) :: method
573 REAL(kind=dp) :: flops, perf, scale, t, tdiff, tend, &
574 tstart
575 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: ra
576
577! test for 3d FFT
578
579 IF (para_env%is_source()) WRITE (iw, '(//,A,/)') " Test of 3D-FFT "
580 siz = abs(runtest(3))
581
582 DO iall = 1, 100
583 SELECT CASE (iall)
584 CASE DEFAULT
585 EXIT
586 CASE (1)
587 CALL init_fft("FFTSG", alltoall=.false., fftsg_sizes=.true., wisdom_file=wisdom_file, &
588 pool_limit=10, plan_style=fftw_plan_type)
589 method = "FFTSG "
590 CASE (2)
591 cycle
592 CASE (3)
593 CALL init_fft("FFTW3", alltoall=.false., fftsg_sizes=.true., wisdom_file=wisdom_file, &
594 pool_limit=10, plan_style=fftw_plan_type)
595 method = "FFTW3 "
596 END SELECT
597 n = 4
598 zz = 0.0_dp
599 CALL fft3d(fwfft, n, zz, status=stat)
600 IF (stat == 0) THEN
601 DO it = 1, 3
602 radix_in = ndate(it)
603 CALL fft_radix_operations(radix_in, radix_out, fft_radix_closest)
604 len = radix_out
605 n = len
606 IF (16.0_dp*real(len*len*len, kind=dp) > max_memory*0.5_dp) EXIT
607 ALLOCATE (ra(len, len, len), stat=ierr)
608 ALLOCATE (ca(len, len, len), stat=ierr)
609 CALL random_number(ra)
610 ca(:, :, :) = ra
611 CALL random_number(ra)
612 ca(:, :, :) = ca + cmplx(0.0_dp, 1.0_dp, kind=dp)*ra
613 flops = real(len**3, kind=dp)*15.0_dp*log(real(len, kind=dp))
614 ntim = nint(siz*1.e7_dp/flops)
615 ntim = max(ntim, 1)
616 ntim = min(ntim, 200)
617 scale = 1.0_dp/real(len**3, kind=dp)
618 tstart = m_walltime()
619 DO j = 1, ntim
620 CALL fft3d(fwfft, n, ca)
621 CALL fft3d(bwfft, n, ca)
622 END DO
623 tend = m_walltime()
624 t = tend - tstart + threshold
625 IF (t > 0.0_dp) THEN
626 perf = real(ntim, kind=dp)*2.0_dp*flops*1.e-6_dp/t
627 ELSE
628 perf = 0.0_dp
629 END IF
630
631 IF (para_env%is_source()) THEN
632 WRITE (iw, '(T2,A,A,i6,T59,F14.4,A)') &
633 adjustr(method), " test (in-place) Size = ", len, perf, " Mflop/s"
634 END IF
635 DEALLOCATE (ca)
636 DEALLOCATE (ra)
637 END DO
638 IF (para_env%is_source()) WRITE (iw, *)
639 ! test if input data is preserved
640 len = 24
641 n = len
642 ALLOCATE (ra(len, len, len))
643 ALLOCATE (ca(len, len, len))
644 ALLOCATE (cb(len, len, len))
645 ALLOCATE (cc(len, len, len))
646 CALL random_number(ra)
647 ca(:, :, :) = ra
648 CALL random_number(ra)
649 ca(:, :, :) = ca + cmplx(0.0_dp, 1.0_dp, kind=dp)*ra
650 cc(:, :, :) = ca
651 CALL fft3d(fwfft, n, ca, cb)
652 tdiff = maxval(abs(ca - cc))
653 IF (tdiff > 1.0e-12_dp) THEN
654 IF (para_env%is_source()) &
655 WRITE (iw, '(T2,A,A,A)') adjustr(method), " FWFFT ", &
656 " Input array is changed in out-of-place FFT !"
657 ELSE
658 IF (para_env%is_source()) &
659 WRITE (iw, '(T2,A,A,A)') adjustr(method), " FWFFT ", &
660 " Input array is not changed in out-of-place FFT !"
661 END IF
662 ca(:, :, :) = cc
663 CALL fft3d(bwfft, n, ca, cb)
664 tdiff = maxval(abs(ca - cc))
665 IF (tdiff > 1.0e-12_dp) THEN
666 IF (para_env%is_source()) &
667 WRITE (iw, '(T2,A,A,A)') adjustr(method), " BWFFT ", &
668 " Input array is changed in out-of-place FFT !"
669 ELSE
670 IF (para_env%is_source()) &
671 WRITE (iw, '(T2,A,A,A)') adjustr(method), " BWFFT ", &
672 " Input array is not changed in out-of-place FFT !"
673 END IF
674 IF (para_env%is_source()) WRITE (iw, *)
675
676 DEALLOCATE (ra)
677 DEALLOCATE (ca)
678 DEALLOCATE (cb)
679 DEALLOCATE (cc)
680 END IF
681 CALL finalize_fft(para_env, wisdom_file=wisdom_file)
682 END DO
683
684 END SUBROUTINE fft_test
685
686! **************************************************************************************************
687!> \brief test rs_pw_transfer performance
688!> \param para_env ...
689!> \param iw ...
690!> \param globenv ...
691!> \param rs_pw_transfer_section ...
692!> \author Joost VandeVondele
693!> 9.2008 Randomise rs grid [Iain Bethune]
694!> (c) The Numerical Algorithms Group (NAG) Ltd, 2008 on behalf of the HECToR project
695! **************************************************************************************************
696 SUBROUTINE rs_pw_transfer_test(para_env, iw, globenv, rs_pw_transfer_section)
697
698 TYPE(mp_para_env_type), POINTER :: para_env
699 INTEGER :: iw
700 TYPE(global_environment_type), POINTER :: globenv
701 TYPE(section_vals_type), POINTER :: rs_pw_transfer_section
702
703 CHARACTER(LEN=*), PARAMETER :: routinen = 'rs_pw_transfer_test'
704
705 INTEGER :: halo_size, handle, i_loop, n_loop, ns_max
706 INTEGER, DIMENSION(3) :: no, np
707 INTEGER, DIMENSION(:), POINTER :: i_vals
708 LOGICAL :: do_rs2pw
709 REAL(kind=dp) :: tend, tstart
710 TYPE(cell_type), POINTER :: box
711 TYPE(pw_grid_type), POINTER :: grid
712 TYPE(pw_r3d_rs_type) :: ca
713 TYPE(realspace_grid_desc_type), POINTER :: rs_desc
714 TYPE(realspace_grid_input_type) :: input_settings
715 TYPE(realspace_grid_type) :: rs_grid
716 TYPE(section_vals_type), POINTER :: rs_grid_section
717
718 CALL timeset(routinen, handle)
719
720 !..set fft lib
721 CALL init_fft(globenv%default_fft_library, alltoall=.false., fftsg_sizes=.true., &
722 pool_limit=globenv%fft_pool_scratch_limit, &
723 wisdom_file=globenv%fftw_wisdom_file_name, &
724 plan_style=globenv%fftw_plan_type)
725
726 ! .. set cell (should otherwise be irrelevant)
727 NULLIFY (box)
728 CALL cell_create(box)
729 box%hmat = reshape((/20.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 20.0_dp, 0.0_dp, &
730 0.0_dp, 0.0_dp, 20.0_dp/), (/3, 3/))
731 CALL init_cell(box)
732
733 ! .. grid type and pw_grid
734 NULLIFY (grid)
735 CALL section_vals_val_get(rs_pw_transfer_section, "GRID", i_vals=i_vals)
736 np = i_vals
737 CALL pw_grid_create(grid, para_env, box%hmat, grid_span=fullspace, npts=np, fft_usage=.true., iounit=iw)
738 no = grid%npts
739
740 CALL ca%create(grid)
741 CALL pw_zero(ca)
742
743 ! .. rs input setting type
744 CALL section_vals_val_get(rs_pw_transfer_section, "HALO_SIZE", i_val=halo_size)
745 rs_grid_section => section_vals_get_subs_vals(rs_pw_transfer_section, "RS_GRID")
746 ns_max = 2*halo_size + 1
747 CALL init_input_type(input_settings, ns_max, rs_grid_section, 1, (/-1, -1, -1/))
748
749 ! .. rs type
750 NULLIFY (rs_desc)
751 CALL rs_grid_create_descriptor(rs_desc, pw_grid=grid, input_settings=input_settings)
752 CALL rs_grid_create(rs_grid, rs_desc)
753 CALL rs_grid_print(rs_grid, iw)
754 CALL rs_grid_zero(rs_grid)
755
756 ! Put random values on the grid, so summation check will pick up errors
757 CALL random_number(rs_grid%r)
758
759 CALL section_vals_val_get(rs_pw_transfer_section, "N_loop", i_val=n_loop)
760 CALL section_vals_val_get(rs_pw_transfer_section, "RS2PW", l_val=do_rs2pw)
761
762 ! go for the real loops, sync to get max timings
763 IF (para_env%is_source()) THEN
764 WRITE (iw, '(T2,A)') ""
765 WRITE (iw, '(T2,A)') "Timing rs_pw_transfer routine"
766 WRITE (iw, '(T2,A)') ""
767 WRITE (iw, '(T2,A)') "iteration time[s]"
768 END IF
769 DO i_loop = 1, n_loop
770 CALL para_env%sync()
771 tstart = m_walltime()
772 IF (do_rs2pw) THEN
773 CALL transfer_rs2pw(rs_grid, ca)
774 ELSE
775 CALL transfer_pw2rs(rs_grid, ca)
776 END IF
777 CALL para_env%sync()
778 tend = m_walltime()
779 IF (para_env%is_source()) THEN
780 WRITE (iw, '(T2,I9,1X,F12.6)') i_loop, tend - tstart
781 END IF
782 END DO
783
784 !cleanup
785 CALL rs_grid_release(rs_grid)
786 CALL rs_grid_release_descriptor(rs_desc)
787 CALL ca%release()
788 CALL pw_grid_release(grid)
789 CALL cell_release(box)
790 CALL finalize_fft(para_env, wisdom_file=globenv%fftw_wisdom_file_name)
791
792 CALL timestop(handle)
793
794 END SUBROUTINE rs_pw_transfer_test
795
796! **************************************************************************************************
797!> \brief Tests the performance of PW calls to FFT routines
798!> \param para_env ...
799!> \param iw ...
800!> \param globenv ...
801!> \param pw_transfer_section ...
802!> \par History
803!> JGH 6-Feb-2001 : Test and performance code
804!> Made input sensitive [Joost VandeVondele]
805!> \author JGH 1-JAN-2001
806! **************************************************************************************************
807 SUBROUTINE pw_fft_test(para_env, iw, globenv, pw_transfer_section)
808
809 TYPE(mp_para_env_type), POINTER :: para_env
810 INTEGER :: iw
811 TYPE(global_environment_type), POINTER :: globenv
812 TYPE(section_vals_type), POINTER :: pw_transfer_section
813
814 REAL(kind=dp), PARAMETER :: toler = 1.e-11_dp
815
816 INTEGER :: blocked_id, grid_span, i_layout, i_rep, &
817 ig, ip, itmp, n_loop, n_rep, nn, p, q
818 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: layouts
819 INTEGER, DIMENSION(2) :: distribution_layout
820 INTEGER, DIMENSION(3) :: no, np
821 INTEGER, DIMENSION(:), POINTER :: i_vals
822 LOGICAL :: debug, is_fullspace, odd, &
823 pw_grid_layout_all, spherical
824 REAL(kind=dp) :: em, et, flops, gsq, perf, t, t_max, &
825 t_min, tend, tstart
826 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: t_end, t_start
827 TYPE(cell_type), POINTER :: box
828 TYPE(pw_c1d_gs_type) :: ca, cc
829 TYPE(pw_c3d_rs_type) :: cb
830 TYPE(pw_grid_type), POINTER :: grid
831
832!..set fft lib
833
834 CALL init_fft(globenv%default_fft_library, alltoall=.false., fftsg_sizes=.true., &
835 pool_limit=globenv%fft_pool_scratch_limit, &
836 wisdom_file=globenv%fftw_wisdom_file_name, &
837 plan_style=globenv%fftw_plan_type)
838
839 !..the unit cell (should not really matter, the number of grid points do)
840 NULLIFY (box, grid)
841 CALL cell_create(box)
842 box%hmat = reshape((/10.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 8.0_dp, 0.0_dp, &
843 0.0_dp, 0.0_dp, 7.0_dp/), (/3, 3/))
844 CALL init_cell(box)
845
846 CALL section_vals_get(pw_transfer_section, n_repetition=n_rep)
847 DO i_rep = 1, n_rep
848
849 ! how often should we do the transfer
850 CALL section_vals_val_get(pw_transfer_section, "N_loop", i_rep_section=i_rep, i_val=n_loop)
851 ALLOCATE (t_start(n_loop))
852 ALLOCATE (t_end(n_loop))
853
854 ! setup of the grids
855 CALL section_vals_val_get(pw_transfer_section, "GRID", i_rep_section=i_rep, i_vals=i_vals)
856 np = i_vals
857
858 CALL section_vals_val_get(pw_transfer_section, "PW_GRID_BLOCKED", i_rep_section=i_rep, i_val=blocked_id)
859 CALL section_vals_val_get(pw_transfer_section, "DEBUG", i_rep_section=i_rep, l_val=debug)
860
861 CALL section_vals_val_get(pw_transfer_section, "PW_GRID_LAYOUT_ALL", i_rep_section=i_rep, &
862 l_val=pw_grid_layout_all)
863
864 ! prepare to loop over all or a specific layout
865 IF (pw_grid_layout_all) THEN
866 ! count layouts that fit
867 itmp = 0
868 ! start from 2, (/1,para_env%num_pe/) is not supported
869 DO p = 2, para_env%num_pe
870 q = para_env%num_pe/p
871 IF (p*q == para_env%num_pe) THEN
872 itmp = itmp + 1
873 END IF
874 END DO
875 ! build list
876 ALLOCATE (layouts(2, itmp))
877 itmp = 0
878 DO p = 2, para_env%num_pe
879 q = para_env%num_pe/p
880 IF (p*q == para_env%num_pe) THEN
881 itmp = itmp + 1
882 layouts(:, itmp) = (/p, q/)
883 END IF
884 END DO
885 ELSE
886 CALL section_vals_val_get(pw_transfer_section, "PW_GRID_LAYOUT", i_rep_section=i_rep, i_vals=i_vals)
887 ALLOCATE (layouts(2, 1))
888 layouts(:, 1) = i_vals
889 END IF
890
891 DO i_layout = 1, SIZE(layouts, 2)
892
893 distribution_layout = layouts(:, i_layout)
894
895 CALL section_vals_val_get(pw_transfer_section, "PW_GRID", i_rep_section=i_rep, i_val=itmp)
896
897 ! from cp_control_utils
898 SELECT CASE (itmp)
899 CASE (do_pwgrid_spherical)
900 spherical = .true.
901 is_fullspace = .false.
902 CASE (do_pwgrid_ns_fullspace)
903 spherical = .false.
904 is_fullspace = .true.
905 CASE (do_pwgrid_ns_halfspace)
906 spherical = .false.
907 is_fullspace = .false.
908 END SELECT
909
910 ! from pw_env_methods
911 IF (spherical) THEN
912 grid_span = halfspace
913 spherical = .true.
914 odd = .true.
915 ELSE IF (is_fullspace) THEN
916 grid_span = fullspace
917 spherical = .false.
918 odd = .false.
919 ELSE
920 grid_span = halfspace
921 spherical = .false.
922 odd = .true.
923 END IF
924
925 ! actual setup
926 CALL pw_grid_create(grid, para_env, box%hmat, grid_span=grid_span, odd=odd, spherical=spherical, &
927 blocked=blocked_id, npts=np, fft_usage=.true., &
928 rs_dims=distribution_layout, iounit=iw)
929
930 IF (iw > 0) CALL m_flush(iw)
931
932 ! note that the number of grid points might be different from what the user requested (fft-able needed)
933 no = grid%npts
934
935 CALL ca%create(grid)
936 CALL cb%create(grid)
937 CALL cc%create(grid)
938
939 ! initialize data
940 CALL pw_zero(ca)
941 CALL pw_zero(cb)
942 CALL pw_zero(cc)
943 nn = SIZE(ca%array)
944 DO ig = 1, nn
945 gsq = grid%gsq(ig)
946 ca%array(ig) = exp(-gsq)
947 END DO
948
949 flops = product(no)*30.0_dp*log(real(maxval(no), kind=dp))
950 tstart = m_walltime()
951 DO ip = 1, n_loop
952 CALL para_env%sync()
953 t_start(ip) = m_walltime()
954 CALL pw_transfer(ca, cb, debug)
955 CALL pw_transfer(cb, cc, debug)
956 CALL para_env%sync()
957 t_end(ip) = m_walltime()
958 END DO
959 tend = m_walltime()
960 t = tend - tstart + threshold
961 IF (t > 0.0_dp) THEN
962 perf = real(n_loop, kind=dp)*2.0_dp*flops*1.e-6_dp/t
963 ELSE
964 perf = 0.0_dp
965 END IF
966
967 em = maxval(abs(ca%array(:) - cc%array(:)))
968 CALL para_env%max(em)
969 et = sum(abs(ca%array(:) - cc%array(:)))
970 CALL para_env%sum(et)
971 t_min = minval(t_end - t_start)
972 t_max = maxval(t_end - t_start)
973
974 IF (para_env%is_source()) THEN
975 WRITE (iw, *)
976 WRITE (iw, '(A,T67,E14.6)') " Parallel FFT Tests: Maximal Error ", em
977 WRITE (iw, '(A,T67,E14.6)') " Parallel FFT Tests: Total Error ", et
978 WRITE (iw, '(A,T67,F14.0)') &
979 " Parallel FFT Tests: Performance [Mflops] ", perf
980 WRITE (iw, '(A,T67,F14.6)') " Best time : ", t_min
981 WRITE (iw, '(A,T67,F14.6)') " Worst time: ", t_max
982 IF (iw > 0) CALL m_flush(iw)
983 END IF
984
985 ! need debugging ???
986 IF (em > toler .OR. et > toler) THEN
987 cpwarn("The FFT results are not accurate ... starting debug pw_transfer")
988 CALL pw_transfer(ca, cb, .true.)
989 CALL pw_transfer(cb, cc, .true.)
990 END IF
991
992 ! done with these grids
993 CALL ca%release()
994 CALL cb%release()
995 CALL cc%release()
996 CALL pw_grid_release(grid)
997
998 END DO
999
1000 ! local arrays
1001 DEALLOCATE (layouts)
1002 DEALLOCATE (t_start)
1003 DEALLOCATE (t_end)
1004
1005 END DO
1006
1007 ! cleanup
1008 CALL cell_release(box)
1009 CALL finalize_fft(para_env, wisdom_file=globenv%fftw_wisdom_file_name)
1010
1011 END SUBROUTINE pw_fft_test
1012
1013! **************************************************************************************************
1014!> \brief Tests the eigensolver library routines
1015!> \param para_env ...
1016!> \param iw ...
1017!> \param eigensolver_section ...
1018!> \par History
1019!> JGH 6-Feb-2001 : Test and performance code
1020!> \author JGH 1-JAN-2001
1021! **************************************************************************************************
1022 SUBROUTINE eigensolver_test(para_env, iw, eigensolver_section)
1023
1024 TYPE(mp_para_env_type), POINTER :: para_env
1025 INTEGER :: iw
1026 TYPE(section_vals_type), POINTER :: eigensolver_section
1027
1028 INTEGER :: diag_method, i, i_loop, i_rep, &
1029 init_method, j, n, n_loop, n_rep, &
1030 neig, unit_number
1031 REAL(kind=dp) :: t1, t2
1032 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
1033 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: buffer
1034 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1035 TYPE(cp_fm_struct_type), POINTER :: fmstruct
1036 TYPE(cp_fm_type) :: eigenvectors, matrix, work
1037 TYPE(rng_stream_type), ALLOCATABLE :: rng_stream
1038
1039 IF (iw > 0) THEN
1040 WRITE (unit=iw, fmt="(/,/,T2,A,/)") "EIGENSOLVER TEST"
1041 END IF
1042
1043 ! create blacs env corresponding to para_env
1044 NULLIFY (blacs_env)
1045 CALL cp_blacs_env_create(blacs_env=blacs_env, &
1046 para_env=para_env)
1047
1048 ! loop over all tests
1049 CALL section_vals_get(eigensolver_section, n_repetition=n_rep)
1050 DO i_rep = 1, n_rep
1051
1052 ! parse section
1053 CALL section_vals_val_get(eigensolver_section, "N", i_rep_section=i_rep, i_val=n)
1054 CALL section_vals_val_get(eigensolver_section, "EIGENVALUES", i_rep_section=i_rep, i_val=neig)
1055 CALL section_vals_val_get(eigensolver_section, "DIAG_METHOD", i_rep_section=i_rep, i_val=diag_method)
1056 CALL section_vals_val_get(eigensolver_section, "INIT_METHOD", i_rep_section=i_rep, i_val=init_method)
1057 CALL section_vals_val_get(eigensolver_section, "N_loop", i_rep_section=i_rep, i_val=n_loop)
1058
1059 ! proper number of eigs
1060 IF (neig < 0) neig = n
1061 neig = min(neig, n)
1062
1063 ! report
1064 IF (iw > 0) THEN
1065 WRITE (iw, *) "Matrix size", n
1066 WRITE (iw, *) "Number of eigenvalues", neig
1067 WRITE (iw, *) "Timing loops", n_loop
1068 SELECT CASE (diag_method)
1069 CASE (do_diag_syevd)
1070 WRITE (iw, *) "Diag using syevd"
1071 CASE (do_diag_syevx)
1072 WRITE (iw, *) "Diag using syevx"
1073 CASE DEFAULT
1074 ! stop
1075 END SELECT
1076
1077 SELECT CASE (init_method)
1078 CASE (do_mat_random)
1079 WRITE (iw, *) "using random matrix"
1080 CASE (do_mat_read)
1081 WRITE (iw, *) "reading from file"
1082 CASE DEFAULT
1083 ! stop
1084 END SELECT
1085 END IF
1086
1087 ! create matrix struct type
1088 NULLIFY (fmstruct)
1089 CALL cp_fm_struct_create(fmstruct=fmstruct, &
1090 para_env=para_env, &
1091 context=blacs_env, &
1092 nrow_global=n, &
1093 ncol_global=n)
1094
1095 ! create all needed matrices, and buffers for the eigenvalues
1096 CALL cp_fm_create(matrix=matrix, &
1097 matrix_struct=fmstruct, &
1098 name="MATRIX")
1099 CALL cp_fm_set_all(matrix, 0.0_dp)
1100
1101 CALL cp_fm_create(matrix=eigenvectors, &
1102 matrix_struct=fmstruct, &
1103 name="EIGENVECTORS")
1104 CALL cp_fm_set_all(eigenvectors, 0.0_dp)
1105
1106 CALL cp_fm_create(matrix=work, &
1107 matrix_struct=fmstruct, &
1108 name="WORK")
1109 CALL cp_fm_set_all(matrix, 0.0_dp)
1110
1111 ALLOCATE (eigenvalues(n))
1112 eigenvalues = 0.0_dp
1113 ALLOCATE (buffer(1, n))
1114
1115 ! generate initial matrix, either by reading a file, or using random numbers
1116 IF (para_env%is_source()) THEN
1117 SELECT CASE (init_method)
1118 CASE (do_mat_random)
1119 rng_stream = rng_stream_type( &
1120 name="rng_stream", &
1121 distribution_type=uniform, &
1122 extended_precision=.true.)
1123 CASE (do_mat_read)
1124 CALL open_file(file_name="MATRIX", &
1125 file_action="READ", &
1126 file_form="FORMATTED", &
1127 file_status="OLD", &
1128 unit_number=unit_number)
1129 END SELECT
1130 END IF
1131
1132 DO i = 1, n
1133 IF (para_env%is_source()) THEN
1134 SELECT CASE (init_method)
1135 CASE (do_mat_random)
1136 DO j = i, n
1137 buffer(1, j) = rng_stream%next() - 0.5_dp
1138 END DO
1139 !MK activate/modify for a diagonal dominant symmetric matrix:
1140 !MK buffer(1,i) = 10.0_dp*buffer(1,i)
1141 CASE (do_mat_read)
1142 READ (unit=unit_number, fmt=*) buffer(1, 1:n)
1143 END SELECT
1144 END IF
1145 CALL para_env%bcast(buffer)
1146 SELECT CASE (init_method)
1147 CASE (do_mat_random)
1148 CALL cp_fm_set_submatrix(fm=matrix, &
1149 new_values=buffer, &
1150 start_row=i, &
1151 start_col=i, &
1152 n_rows=1, &
1153 n_cols=n - i + 1, &
1154 alpha=1.0_dp, &
1155 beta=0.0_dp, &
1156 transpose=.false.)
1157 CALL cp_fm_set_submatrix(fm=matrix, &
1158 new_values=buffer, &
1159 start_row=i, &
1160 start_col=i, &
1161 n_rows=n - i + 1, &
1162 n_cols=1, &
1163 alpha=1.0_dp, &
1164 beta=0.0_dp, &
1165 transpose=.true.)
1166 CASE (do_mat_read)
1167 CALL cp_fm_set_submatrix(fm=matrix, &
1168 new_values=buffer, &
1169 start_row=i, &
1170 start_col=1, &
1171 n_rows=1, &
1172 n_cols=n, &
1173 alpha=1.0_dp, &
1174 beta=0.0_dp, &
1175 transpose=.false.)
1176 END SELECT
1177 END DO
1178
1179 DEALLOCATE (buffer)
1180
1181 IF (para_env%is_source()) THEN
1182 SELECT CASE (init_method)
1183 CASE (do_mat_read)
1184 CALL close_file(unit_number=unit_number)
1185 END SELECT
1186 END IF
1187
1188 DO i_loop = 1, n_loop
1189 eigenvalues = 0.0_dp
1190 CALL cp_fm_set_all(eigenvectors, 0.0_dp)
1191 CALL cp_fm_to_fm(source=matrix, &
1192 destination=work)
1193
1194 ! DONE, now testing
1195 t1 = m_walltime()
1196 SELECT CASE (diag_method)
1197 CASE (do_diag_syevd)
1198 CALL cp_fm_syevd(matrix=work, &
1199 eigenvectors=eigenvectors, &
1200 eigenvalues=eigenvalues)
1201 CASE (do_diag_syevx)
1202 CALL cp_fm_syevx(matrix=work, &
1203 eigenvectors=eigenvectors, &
1204 eigenvalues=eigenvalues, &
1205 neig=neig, &
1206 work_syevx=1.0_dp)
1207 END SELECT
1208 t2 = m_walltime()
1209 IF (iw > 0) WRITE (iw, *) "Timing for loop ", i_loop, " : ", t2 - t1
1210 END DO
1211
1212 IF (iw > 0) THEN
1213 WRITE (iw, *) "Eigenvalues: "
1214 WRITE (unit=iw, fmt="(T3,5F14.6)") eigenvalues(1:neig)
1215 WRITE (unit=iw, fmt="(T3,A4,F16.6)") "Sum:", sum(eigenvalues(1:neig))
1216 WRITE (iw, *) ""
1217 END IF
1218
1219 ! Clean up
1220 DEALLOCATE (eigenvalues)
1221 CALL cp_fm_release(matrix=work)
1222 CALL cp_fm_release(matrix=eigenvectors)
1223 CALL cp_fm_release(matrix=matrix)
1224 CALL cp_fm_struct_release(fmstruct=fmstruct)
1225
1226 END DO
1227
1228 CALL cp_blacs_env_release(blacs_env=blacs_env)
1229
1230 END SUBROUTINE eigensolver_test
1231
1232! **************************************************************************************************
1233!> \brief Tests the parallel matrix multiply
1234!> \param para_env ...
1235!> \param iw ...
1236!> \param cp_fm_gemm_test_section ...
1237! **************************************************************************************************
1238 SUBROUTINE cp_fm_gemm_test(para_env, iw, cp_fm_gemm_test_section)
1239
1240 TYPE(mp_para_env_type), POINTER :: para_env
1241 INTEGER :: iw
1242 TYPE(section_vals_type), POINTER :: cp_fm_gemm_test_section
1243
1244 CHARACTER(LEN=1) :: transa, transb
1245 INTEGER :: i_loop, i_rep, k, m, n, n_loop, n_rep, ncol_block, ncol_block_actual, &
1246 ncol_global, np, nrow_block, nrow_block_actual, nrow_global
1247 INTEGER, DIMENSION(:), POINTER :: grid_2d
1248 LOGICAL :: force_blocksize, row_major, transa_p, &
1249 transb_p
1250 REAL(kind=dp) :: t1, t2, t3, t4
1251 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1252 TYPE(cp_fm_struct_type), POINTER :: fmstruct_a, fmstruct_b, fmstruct_c
1253 TYPE(cp_fm_type) :: matrix_a, matrix_b, matrix_c
1254
1255 CALL section_vals_get(cp_fm_gemm_test_section, n_repetition=n_rep)
1256 DO i_rep = 1, n_rep
1257
1258 ! how often should we do the multiply
1259 CALL section_vals_val_get(cp_fm_gemm_test_section, "N_loop", i_rep_section=i_rep, i_val=n_loop)
1260
1261 ! matrices def.
1262 CALL section_vals_val_get(cp_fm_gemm_test_section, "K", i_rep_section=i_rep, i_val=k)
1263 CALL section_vals_val_get(cp_fm_gemm_test_section, "N", i_rep_section=i_rep, i_val=n)
1264 CALL section_vals_val_get(cp_fm_gemm_test_section, "M", i_rep_section=i_rep, i_val=m)
1265 CALL section_vals_val_get(cp_fm_gemm_test_section, "transa", i_rep_section=i_rep, l_val=transa_p)
1266 CALL section_vals_val_get(cp_fm_gemm_test_section, "transb", i_rep_section=i_rep, l_val=transb_p)
1267 CALL section_vals_val_get(cp_fm_gemm_test_section, "nrow_block", i_rep_section=i_rep, i_val=nrow_block)
1268 CALL section_vals_val_get(cp_fm_gemm_test_section, "ncol_block", i_rep_section=i_rep, i_val=ncol_block)
1269 CALL section_vals_val_get(cp_fm_gemm_test_section, "ROW_MAJOR", i_rep_section=i_rep, l_val=row_major)
1270 CALL section_vals_val_get(cp_fm_gemm_test_section, "GRID_2D", i_rep_section=i_rep, i_vals=grid_2d)
1271 CALL section_vals_val_get(cp_fm_gemm_test_section, "FORCE_BLOCKSIZE", i_rep_section=i_rep, l_val=force_blocksize)
1272 transa = "N"
1273 transb = "N"
1274 IF (transa_p) transa = "T"
1275 IF (transb_p) transb = "T"
1276
1277 IF (iw > 0) THEN
1278 WRITE (iw, '(T2,A)') "----------- TESTING PARALLEL MATRIX MULTIPLY -------------"
1279 WRITE (iw, '(T2,A)', advance="NO") "C = "
1280 IF (transa_p) THEN
1281 WRITE (iw, '(A)', advance="NO") "TRANSPOSE(A) x"
1282 ELSE
1283 WRITE (iw, '(A)', advance="NO") "A x "
1284 END IF
1285 IF (transb_p) THEN
1286 WRITE (iw, '(A)') "TRANSPOSE(B) "
1287 ELSE
1288 WRITE (iw, '(A)') "B "
1289 END IF
1290 WRITE (iw, '(T2,A,T50,I5,A,I5)') 'requested block size', nrow_block, ' by ', ncol_block
1291 WRITE (iw, '(T2,A,T50,I5)') 'number of repetitions of cp_fm_gemm ', n_loop
1292 WRITE (iw, '(T2,A,T50,L5)') 'Row Major', row_major
1293 WRITE (iw, '(T2,A,T50,2I7)') 'GRID_2D ', grid_2d
1294 WRITE (iw, '(T2,A,T50,L5)') 'Force blocksize ', force_blocksize
1295 ! check the return value of pilaenv, too small values limit the performance (assuming pdgemm is the vanilla variant)
1296 np = cp_fm_pilaenv(0, 'D')
1297 IF (np > 0) THEN
1298 WRITE (iw, '(T2,A,T50,I5)') 'PILAENV blocksize', np
1299 END IF
1300 END IF
1301
1302 NULLIFY (blacs_env)
1303 CALL cp_blacs_env_create(blacs_env=blacs_env, &
1304 para_env=para_env, &
1305 row_major=row_major, &
1306 grid_2d=grid_2d)
1307
1308 NULLIFY (fmstruct_a)
1309 IF (transa_p) THEN
1310 nrow_global = m; ncol_global = k
1311 ELSE
1312 nrow_global = k; ncol_global = m
1313 END IF
1314 CALL cp_fm_struct_create(fmstruct=fmstruct_a, para_env=para_env, context=blacs_env, &
1315 nrow_global=nrow_global, ncol_global=ncol_global, &
1316 nrow_block=nrow_block, ncol_block=ncol_block, force_block=force_blocksize)
1317 CALL cp_fm_struct_get(fmstruct_a, nrow_block=nrow_block_actual, ncol_block=ncol_block_actual)
1318 IF (iw > 0) WRITE (iw, '(T2,A,I9,A,I9,A,I5,A,I5)') 'matrix A ', nrow_global, " by ", ncol_global, &
1319 ' using blocks of ', nrow_block_actual, ' by ', ncol_block_actual
1320
1321 IF (transb_p) THEN
1322 nrow_global = n; ncol_global = m
1323 ELSE
1324 nrow_global = m; ncol_global = n
1325 END IF
1326 NULLIFY (fmstruct_b)
1327 CALL cp_fm_struct_create(fmstruct=fmstruct_b, para_env=para_env, context=blacs_env, &
1328 nrow_global=nrow_global, ncol_global=ncol_global, &
1329 nrow_block=nrow_block, ncol_block=ncol_block, force_block=force_blocksize)
1330 CALL cp_fm_struct_get(fmstruct_b, nrow_block=nrow_block_actual, ncol_block=ncol_block_actual)
1331 IF (iw > 0) WRITE (iw, '(T2,A,I9,A,I9,A,I5,A,I5)') 'matrix B ', nrow_global, " by ", ncol_global, &
1332 ' using blocks of ', nrow_block_actual, ' by ', ncol_block_actual
1333
1334 NULLIFY (fmstruct_c)
1335 nrow_global = k
1336 ncol_global = n
1337 CALL cp_fm_struct_create(fmstruct=fmstruct_c, para_env=para_env, context=blacs_env, &
1338 nrow_global=nrow_global, ncol_global=ncol_global, &
1339 nrow_block=nrow_block, ncol_block=ncol_block, force_block=force_blocksize)
1340 CALL cp_fm_struct_get(fmstruct_c, nrow_block=nrow_block_actual, ncol_block=ncol_block_actual)
1341 IF (iw > 0) WRITE (iw, '(T2,A,I9,A,I9,A,I5,A,I5)') 'matrix C ', nrow_global, " by ", ncol_global, &
1342 ' using blocks of ', nrow_block_actual, ' by ', ncol_block_actual
1343
1344 CALL cp_fm_create(matrix=matrix_a, matrix_struct=fmstruct_a, name="MATRIX A")
1345 CALL cp_fm_create(matrix=matrix_b, matrix_struct=fmstruct_b, name="MATRIX B")
1346 CALL cp_fm_create(matrix=matrix_c, matrix_struct=fmstruct_c, name="MATRIX C")
1347
1348 CALL random_number(matrix_a%local_data)
1349 CALL random_number(matrix_b%local_data)
1350 CALL random_number(matrix_c%local_data)
1351
1352 IF (iw > 0) CALL m_flush(iw)
1353
1354 t1 = m_walltime()
1355 DO i_loop = 1, n_loop
1356 t3 = m_walltime()
1357 CALL parallel_gemm(transa, transb, k, n, m, 1.0_dp, matrix_a, matrix_b, 0.0_dp, matrix_c)
1358 t4 = m_walltime()
1359 IF (iw > 0) THEN
1360 WRITE (iw, '(T2,A,T50,F12.6)') "cp_fm_gemm timing: ", (t4 - t3)
1361 CALL m_flush(iw)
1362 END IF
1363 END DO
1364 t2 = m_walltime()
1365
1366 IF (iw > 0) THEN
1367 WRITE (iw, '(T2,A,T50,F12.6)') "average cp_fm_gemm timing: ", (t2 - t1)/n_loop
1368 IF (t2 > t1) THEN
1369 WRITE (iw, '(T2,A,T50,F12.6)') "cp_fm_gemm Gflops per MPI task: ", &
1370 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
1371 END IF
1372 END IF
1373
1374 CALL cp_fm_release(matrix=matrix_a)
1375 CALL cp_fm_release(matrix=matrix_b)
1376 CALL cp_fm_release(matrix=matrix_c)
1377 CALL cp_fm_struct_release(fmstruct=fmstruct_a)
1378 CALL cp_fm_struct_release(fmstruct=fmstruct_b)
1379 CALL cp_fm_struct_release(fmstruct=fmstruct_c)
1380 CALL cp_blacs_env_release(blacs_env=blacs_env)
1381
1382 END DO
1383
1384 END SUBROUTINE cp_fm_gemm_test
1385
1386! **************************************************************************************************
1387!> \brief Tests the DBCSR interface.
1388!> \param para_env ...
1389!> \param iw ...
1390!> \param input_section ...
1391! **************************************************************************************************
1392 SUBROUTINE cp_dbcsr_tests(para_env, iw, input_section)
1393
1394 TYPE(mp_para_env_type), POINTER :: para_env
1395 INTEGER :: iw
1396 TYPE(section_vals_type), POINTER :: input_section
1397
1398 CHARACTER, DIMENSION(3) :: types
1399 INTEGER :: data_type, i_rep, k, m, n, n_loop, &
1400 n_rep, test_type
1401 INTEGER, DIMENSION(:), POINTER :: bs_k, bs_m, bs_n, nproc
1402 LOGICAL :: always_checksum, retain_sparsity, &
1403 transa_p, transb_p
1404 REAL(kind=dp) :: alpha, beta, filter_eps, s_a, s_b, s_c
1405
1406! ---------------------------------------------------------------------------
1407
1408 NULLIFY (bs_m, bs_n, bs_k)
1409 CALL section_vals_get(input_section, n_repetition=n_rep)
1410 CALL dbcsr_reset_randmat_seed()
1411 DO i_rep = 1, n_rep
1412 ! how often should we do the multiply
1413 CALL section_vals_val_get(input_section, "N_loop", i_rep_section=i_rep, i_val=n_loop)
1414
1415 ! matrices def.
1416 CALL section_vals_val_get(input_section, "TEST_TYPE", i_rep_section=i_rep, i_val=test_type)
1417 CALL section_vals_val_get(input_section, "DATA_TYPE", i_rep_section=i_rep, i_val=data_type)
1418 CALL section_vals_val_get(input_section, "K", i_rep_section=i_rep, i_val=k)
1419 CALL section_vals_val_get(input_section, "N", i_rep_section=i_rep, i_val=n)
1420 CALL section_vals_val_get(input_section, "M", i_rep_section=i_rep, i_val=m)
1421 CALL section_vals_val_get(input_section, "transa", i_rep_section=i_rep, l_val=transa_p)
1422 CALL section_vals_val_get(input_section, "transb", i_rep_section=i_rep, l_val=transb_p)
1423 CALL section_vals_val_get(input_section, "bs_m", i_rep_section=i_rep, &
1424 i_vals=bs_m)
1425 CALL section_vals_val_get(input_section, "bs_n", i_rep_section=i_rep, &
1426 i_vals=bs_n)
1427 CALL section_vals_val_get(input_section, "bs_k", i_rep_section=i_rep, &
1428 i_vals=bs_k)
1429 CALL section_vals_val_get(input_section, "keepsparse", i_rep_section=i_rep, l_val=retain_sparsity)
1430 CALL section_vals_val_get(input_section, "asparsity", i_rep_section=i_rep, r_val=s_a)
1431 CALL section_vals_val_get(input_section, "bsparsity", i_rep_section=i_rep, r_val=s_b)
1432 CALL section_vals_val_get(input_section, "csparsity", i_rep_section=i_rep, r_val=s_c)
1433 CALL section_vals_val_get(input_section, "alpha", i_rep_section=i_rep, r_val=alpha)
1434 CALL section_vals_val_get(input_section, "beta", i_rep_section=i_rep, r_val=beta)
1435 CALL section_vals_val_get(input_section, "nproc", i_rep_section=i_rep, &
1436 i_vals=nproc)
1437 CALL section_vals_val_get(input_section, "atype", i_rep_section=i_rep, &
1438 c_val=types(1))
1439 CALL section_vals_val_get(input_section, "btype", i_rep_section=i_rep, &
1440 c_val=types(2))
1441 CALL section_vals_val_get(input_section, "ctype", i_rep_section=i_rep, &
1442 c_val=types(3))
1443 CALL section_vals_val_get(input_section, "filter_eps", &
1444 i_rep_section=i_rep, r_val=filter_eps)
1445 CALL section_vals_val_get(input_section, "ALWAYS_CHECKSUM", i_rep_section=i_rep, l_val=always_checksum)
1446
1447 CALL dbcsr_run_tests(para_env%get_handle(), iw, nproc, &
1448 (/m, n, k/), &
1449 (/transa_p, transb_p/), &
1450 bs_m, bs_n, bs_k, &
1451 (/s_a, s_b, s_c/), &
1452 alpha, beta, &
1453 data_type=data_type, &
1454 test_type=test_type, &
1455 n_loops=n_loop, eps=filter_eps, retain_sparsity=retain_sparsity, &
1456 always_checksum=always_checksum)
1457 END DO
1458 END SUBROUTINE cp_dbcsr_tests
1459
1460! **************************************************************************************************
1461!> \brief Tests the DBM library.
1462!> \param para_env ...
1463!> \param iw ...
1464!> \param input_section ...
1465! **************************************************************************************************
1466 SUBROUTINE run_dbm_tests(para_env, iw, input_section)
1467
1468 TYPE(mp_para_env_type), POINTER :: para_env
1469 INTEGER :: iw
1470 TYPE(section_vals_type), POINTER :: input_section
1471
1472 INTEGER :: i_rep, k, m, n, n_loop, n_rep
1473 INTEGER, DIMENSION(:), POINTER :: bs_k, bs_m, bs_n
1474 LOGICAL :: always_checksum, retain_sparsity, &
1475 transa_p, transb_p
1476 REAL(kind=dp) :: alpha, beta, filter_eps, s_a, s_b, s_c
1477
1478! ---------------------------------------------------------------------------
1479
1480 NULLIFY (bs_m, bs_n, bs_k)
1481 CALL section_vals_get(input_section, n_repetition=n_rep)
1482 CALL dbcsr_reset_randmat_seed()
1483 DO i_rep = 1, n_rep
1484 CALL section_vals_val_get(input_section, "N_loop", i_rep_section=i_rep, i_val=n_loop)
1485 CALL section_vals_val_get(input_section, "K", i_rep_section=i_rep, i_val=k)
1486 CALL section_vals_val_get(input_section, "N", i_rep_section=i_rep, i_val=n)
1487 CALL section_vals_val_get(input_section, "M", i_rep_section=i_rep, i_val=m)
1488 CALL section_vals_val_get(input_section, "transa", i_rep_section=i_rep, l_val=transa_p)
1489 CALL section_vals_val_get(input_section, "transb", i_rep_section=i_rep, l_val=transb_p)
1490 CALL section_vals_val_get(input_section, "bs_m", i_rep_section=i_rep, i_vals=bs_m)
1491 CALL section_vals_val_get(input_section, "bs_n", i_rep_section=i_rep, i_vals=bs_n)
1492 CALL section_vals_val_get(input_section, "bs_k", i_rep_section=i_rep, i_vals=bs_k)
1493 CALL section_vals_val_get(input_section, "keepsparse", i_rep_section=i_rep, l_val=retain_sparsity)
1494 CALL section_vals_val_get(input_section, "asparsity", i_rep_section=i_rep, r_val=s_a)
1495 CALL section_vals_val_get(input_section, "bsparsity", i_rep_section=i_rep, r_val=s_b)
1496 CALL section_vals_val_get(input_section, "csparsity", i_rep_section=i_rep, r_val=s_c)
1497 CALL section_vals_val_get(input_section, "alpha", i_rep_section=i_rep, r_val=alpha)
1498 CALL section_vals_val_get(input_section, "beta", i_rep_section=i_rep, r_val=beta)
1499 CALL section_vals_val_get(input_section, "filter_eps", i_rep_section=i_rep, r_val=filter_eps)
1500 CALL section_vals_val_get(input_section, "ALWAYS_CHECKSUM", i_rep_section=i_rep, l_val=always_checksum)
1501
1502 CALL dbm_run_tests(mp_group=para_env, &
1503 io_unit=iw, &
1504 matrix_sizes=(/m, n, k/), &
1505 trs=(/transa_p, transb_p/), &
1506 bs_m=bs_m, &
1507 bs_n=bs_n, &
1508 bs_k=bs_k, &
1509 sparsities=(/s_a, s_b, s_c/), &
1510 alpha=alpha, &
1511 beta=beta, &
1512 n_loops=n_loop, &
1513 eps=filter_eps, &
1514 retain_sparsity=retain_sparsity, &
1515 always_checksum=always_checksum)
1516 END DO
1517 END SUBROUTINE run_dbm_tests
1518
1519END 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:206
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:303
pw_methods::pw_zero
Definition pw_methods.F:82
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:117
cell_methods::cell_create
subroutine, public cell_create(cell, hmat, periodic, tag)
allocates and initializes a cell
Definition cell_methods.F:85
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:308
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:119
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:440
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:434
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:678
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:122
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:130
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:147
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:1167
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