Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief used for collecting some of the diagonalization schemes available for
10 : !> cp_fm_type. cp_fm_power also moved here as it is very related
11 : !> \note
12 : !> first version : most routines imported
13 : !> \par History
14 : !> - unused Jacobi routines removed, cosmetics (05.04.06,MK)
15 : !> \author Joost VandeVondele (2003-08)
16 : ! **************************************************************************************************
17 : MODULE cp_fm_diag
18 : USE cp_blacs_types, ONLY: cp_blacs_type
19 : USE cp_blacs_env, ONLY: cp_blacs_env_type
20 : USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale, &
21 : cp_fm_gemm, &
22 : cp_fm_scale, &
23 : cp_fm_syrk, &
24 : cp_fm_triangular_invert, &
25 : cp_fm_triangular_multiply, &
26 : cp_fm_uplo_to_full
27 : USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
28 : USE cp_fm_diag_utils, ONLY: cp_fm_redistribute_end, &
29 : cp_fm_redistribute_start
30 : USE cp_fm_elpa, ONLY: cp_fm_diag_elpa, &
31 : finalize_elpa_library, &
32 : initialize_elpa_library, &
33 : set_elpa_kernel
34 : USE cp_fm_cusolver_api, ONLY: cp_fm_diag_cusolver, &
35 : cp_fm_general_cusolver
36 : #if defined(__DLAF)
37 : USE cp_fm_dlaf_api, ONLY: cp_fm_diag_dlaf, cp_fm_diag_gen_dlaf
38 : USE cp_dlaf_utils_api, ONLY: cp_dlaf_initialize, cp_dlaf_finalize
39 : #endif
40 : USE cp_fm_types, ONLY: cp_fm_get_info, &
41 : cp_fm_set_element, &
42 : cp_fm_to_fm, &
43 : cp_fm_type, &
44 : cp_fm_create, &
45 : cp_fm_get_info, &
46 : cp_fm_release, &
47 : cp_fm_set_all, &
48 : cp_fm_to_fm, &
49 : cp_fm_to_fm_submat, &
50 : cp_fm_type
51 : USE cp_fm_struct, ONLY: cp_fm_struct_equivalent, &
52 : cp_fm_struct_create, &
53 : cp_fm_struct_release, &
54 : cp_fm_struct_type
55 : USE cp_log_handling, ONLY: cp_logger_get_default_unit_nr, &
56 : cp_get_default_logger, &
57 : cp_logger_get_default_io_unit, &
58 : cp_logger_type, &
59 : cp_to_string
60 : USE cp_log_handling, ONLY: cp_get_default_logger, &
61 : cp_logger_get_default_unit_nr, &
62 : cp_logger_get_unit_nr, &
63 : cp_logger_type
64 : USE kinds, ONLY: default_string_length, &
65 : dp
66 : USE machine, ONLY: default_output_unit, &
67 : m_memory
68 : #if defined (__parallel)
69 : USE message_passing, ONLY: mp_comm_type
70 : #endif
71 : #if defined (__HAS_IEEE_EXCEPTIONS)
72 : USE ieee_exceptions, ONLY: ieee_get_halting_mode, &
73 : ieee_set_halting_mode, &
74 : IEEE_ALL
75 : #endif
76 : #include "../base/base_uses.f90"
77 :
78 : IMPLICIT NONE
79 : PRIVATE
80 :
81 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_fm_diag'
82 :
83 : REAL(KIND=dp), PARAMETER, PUBLIC :: eps_check_diag_default = 5.0E-14_dp
84 :
85 : ! The following saved variables are diagonalization global
86 : ! Stores the default library for diagonalization
87 : INTEGER, SAVE, PUBLIC :: diag_type = 0
88 : ! Minimum number of eigenvectors for the use of the ELPA eigensolver.
89 : ! The ScaLAPACK eigensolver is used as fallback for all smaller cases.
90 : INTEGER, SAVE :: elpa_neigvec_min = 0
91 : #if defined(__DLAF)
92 : ! Minimum number of eigenvectors for the use of the DLAF eigensolver.
93 : ! The ScaLAPACK eigensolver is used as fallback for all smaller cases.
94 : INTEGER, SAVE, PUBLIC :: dlaf_neigvec_min = 0
95 : #endif
96 : ! Threshold value for the orthonormality check of the eigenvectors obtained
97 : ! after a diagonalization. A negative value disables the check.
98 : REAL(KIND=dp), SAVE :: eps_check_diag = -1.0_dp
99 :
100 : ! Constants for the diag_type above
101 : INTEGER, PARAMETER, PUBLIC :: FM_DIAG_TYPE_SCALAPACK = 101, &
102 : FM_DIAG_TYPE_ELPA = 102, &
103 : FM_DIAG_TYPE_CUSOLVER = 103, &
104 : FM_DIAG_TYPE_DLAF = 104
105 : #if defined(__CUSOLVERMP)
106 : INTEGER, PARAMETER, PUBLIC :: FM_DIAG_TYPE_DEFAULT = FM_DIAG_TYPE_CUSOLVER
107 : #elif defined(__ELPA)
108 : INTEGER, PARAMETER, PUBLIC :: FM_DIAG_TYPE_DEFAULT = FM_DIAG_TYPE_ELPA
109 : #else
110 : INTEGER, PARAMETER, PUBLIC :: FM_DIAG_TYPE_DEFAULT = FM_DIAG_TYPE_SCALAPACK
111 : #endif
112 :
113 : ! Public subroutines
114 : PUBLIC :: choose_eigv_solver, &
115 : cp_fm_block_jacobi, &
116 : cp_fm_power, &
117 : cp_fm_syevd, &
118 : cp_fm_syevx, &
119 : cp_fm_svd, &
120 : cp_fm_geeig, &
121 : cp_fm_geeig_canon, &
122 : diag_init, &
123 : diag_finalize
124 :
125 : CONTAINS
126 :
127 : ! **************************************************************************************************
128 : !> \brief Setup the diagonalization library to be used
129 : !> \param diag_lib diag_library flag from GLOBAL section in input
130 : !> \param fallback_applied .TRUE. if support for the requested library was not compiled-in and fallback
131 : !> to ScaLAPACK was applied, .FALSE. otherwise.
132 : !> \param elpa_kernel integer that determines which ELPA kernel to use for diagonalization
133 : !> \param elpa_neigvec_min_input ...
134 : !> \param elpa_qr logical that determines if ELPA should try to use QR to accelerate the
135 : !> diagonalization procedure of suitably sized matrices
136 : !> \param elpa_print logical that determines if information about the ELPA diagonalization should
137 : !> be printed
138 : !> \param elpa_one_stage logical that enables the one-stage solver
139 : !> \param dlaf_neigvec_min_input ...
140 : !> \param eps_check_diag_input ...
141 : !> \par History
142 : !> - Add support for DLA-Future (05.09.2023, RMeli)
143 : !> \author MI 11.2013
144 : ! **************************************************************************************************
145 9949 : SUBROUTINE diag_init(diag_lib, fallback_applied, elpa_kernel, elpa_neigvec_min_input, elpa_qr, &
146 : elpa_print, elpa_one_stage, dlaf_neigvec_min_input, eps_check_diag_input)
147 : CHARACTER(LEN=*), INTENT(IN) :: diag_lib
148 : LOGICAL, INTENT(OUT) :: fallback_applied
149 : INTEGER, INTENT(IN) :: elpa_kernel, elpa_neigvec_min_input
150 : LOGICAL, INTENT(IN) :: elpa_qr, elpa_print, elpa_one_stage
151 : INTEGER, INTENT(IN) :: dlaf_neigvec_min_input
152 : REAL(KIND=dp), INTENT(IN) :: eps_check_diag_input
153 :
154 : LOGICAL, SAVE :: initialized = .FALSE.
155 :
156 9949 : fallback_applied = .FALSE.
157 :
158 9949 : IF (diag_lib == "ScaLAPACK") THEN
159 194 : diag_type = FM_DIAG_TYPE_SCALAPACK
160 9755 : ELSE IF (diag_lib == "ELPA") THEN
161 : #if defined (__ELPA)
162 : ! ELPA is requested and available
163 9755 : diag_type = FM_DIAG_TYPE_ELPA
164 : #else
165 : ! ELPA library requested but not linked, switch back to SL
166 : diag_type = FM_DIAG_TYPE_SCALAPACK
167 : fallback_applied = .TRUE.
168 : #endif
169 0 : ELSE IF (diag_lib == "cuSOLVER") THEN
170 0 : diag_type = FM_DIAG_TYPE_CUSOLVER
171 0 : ELSE IF (diag_lib == "DLAF") THEN
172 : #if defined (__DLAF)
173 : diag_type = FM_DIAG_TYPE_DLAF
174 : #else
175 0 : CPABORT("ERROR in diag_init: CP2K was not compiled with DLA-Future support")
176 : #endif
177 : ELSE
178 0 : CPABORT("ERROR in diag_init: Initialization of unknown diagonalization library requested")
179 : END IF
180 :
181 : ! Initialization of requested diagonalization library
182 9949 : IF (.NOT. initialized .AND. diag_type == FM_DIAG_TYPE_ELPA) THEN
183 9158 : CALL initialize_elpa_library(one_stage=elpa_one_stage, qr=elpa_qr, should_print=elpa_print)
184 9158 : CALL set_elpa_kernel(elpa_kernel)
185 9158 : initialized = .TRUE.
186 : END IF
187 : #if defined(__DLAF)
188 : IF (.NOT. initialized .AND. diag_type == FM_DIAG_TYPE_DLAF) THEN
189 : CALL cp_dlaf_initialize()
190 : initialized = .TRUE.
191 : END IF
192 : dlaf_neigvec_min = dlaf_neigvec_min_input
193 : #else
194 : MARK_USED(dlaf_neigvec_min_input)
195 : #endif
196 :
197 9949 : elpa_neigvec_min = elpa_neigvec_min_input
198 9949 : eps_check_diag = eps_check_diag_input
199 :
200 9949 : END SUBROUTINE diag_init
201 :
202 : ! **************************************************************************************************
203 : !> \brief Finalize the diagonalization library
204 : ! **************************************************************************************************
205 9739 : SUBROUTINE diag_finalize()
206 : #if defined (__ELPA)
207 9739 : IF (diag_type == FM_DIAG_TYPE_ELPA) &
208 9545 : CALL finalize_elpa_library()
209 : #endif
210 : #if defined (__DLAF)
211 : IF (diag_type == FM_DIAG_TYPE_DLAF) &
212 : CALL cp_dlaf_finalize()
213 : #endif
214 9739 : END SUBROUTINE diag_finalize
215 :
216 : ! **************************************************************************************************
217 : !> \brief Choose the Eigensolver depending on which library is available
218 : !> ELPA seems to be unstable for small systems
219 : !> \param matrix ...
220 : !> \param eigenvectors ...
221 : !> \param eigenvalues ...
222 : !> \param info ...
223 : !> \par info If present returns error code and prevents program stops.
224 : !> Works currently only for cp_fm_syevd with ScaLAPACK.
225 : !> Other solvers will end the program regardless of PRESENT(info).
226 : !> \par History
227 : !> - Do not use ELPA for small matrices and use instead ScaLAPACK as fallback (10.05.2021, MK)
228 : ! **************************************************************************************************
229 190661 : SUBROUTINE choose_eigv_solver(matrix, eigenvectors, eigenvalues, info)
230 :
231 : TYPE(cp_fm_type), INTENT(IN) :: matrix, eigenvectors
232 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
233 : INTEGER, INTENT(OUT), OPTIONAL :: info
234 :
235 : CHARACTER(LEN=*), PARAMETER :: routineN = 'choose_eigv_solver'
236 :
237 : ! Sample peak memory
238 190661 : CALL m_memory()
239 :
240 190661 : IF (PRESENT(info)) info = 0 ! Default for solvers that do not return an info.
241 :
242 190661 : IF (diag_type == FM_DIAG_TYPE_SCALAPACK) THEN
243 4558 : CALL cp_fm_syevd(matrix, eigenvectors, eigenvalues, info)
244 :
245 186103 : ELSE IF (diag_type == FM_DIAG_TYPE_ELPA) THEN
246 186103 : IF (matrix%matrix_struct%nrow_global < elpa_neigvec_min) THEN
247 : ! We don't trust ELPA with very small matrices.
248 174959 : CALL cp_fm_syevd(matrix, eigenvectors, eigenvalues, info)
249 : ELSE
250 11144 : CALL cp_fm_diag_elpa(matrix, eigenvectors, eigenvalues)
251 : END IF
252 :
253 0 : ELSE IF (diag_type == FM_DIAG_TYPE_CUSOLVER) THEN
254 0 : IF (matrix%matrix_struct%nrow_global < 64) THEN
255 : ! We don't trust cuSolver with very small matrices.
256 0 : CALL cp_fm_syevd(matrix, eigenvectors, eigenvalues, info)
257 : ELSE
258 0 : CALL cp_fm_diag_cusolver(matrix, eigenvectors, eigenvalues)
259 : END IF
260 :
261 : #if defined(__DLAF)
262 : ELSE IF (diag_type == FM_DIAG_TYPE_DLAF) THEN
263 : IF (matrix%matrix_struct%nrow_global < dlaf_neigvec_min) THEN
264 : ! Use ScaLAPACK for small matrices
265 : CALL cp_fm_syevd(matrix, eigenvectors, eigenvalues, info)
266 : ELSE
267 : CALL cp_fm_diag_dlaf(matrix, eigenvectors, eigenvalues)
268 : END IF
269 : #endif
270 :
271 : ELSE
272 0 : CPABORT("ERROR in "//routineN//": Invalid diagonalization type requested")
273 : END IF
274 :
275 190661 : CALL check_diag(matrix, eigenvectors, nvec=SIZE(eigenvalues))
276 :
277 190661 : END SUBROUTINE choose_eigv_solver
278 :
279 : ! **************************************************************************************************
280 : !> \brief Check result of diagonalization, i.e. the orthonormality of the eigenvectors
281 : !> \param matrix Work matrix
282 : !> \param eigenvectors Eigenvectors to be checked
283 : !> \param nvec ...
284 : ! **************************************************************************************************
285 373544 : SUBROUTINE check_diag(matrix, eigenvectors, nvec)
286 :
287 : TYPE(cp_fm_type), INTENT(IN) :: matrix, eigenvectors
288 : INTEGER, INTENT(IN) :: nvec
289 :
290 : CHARACTER(LEN=*), PARAMETER :: routineN = 'check_diag'
291 :
292 : CHARACTER(LEN=default_string_length) :: diag_type_name
293 : REAL(KIND=dp) :: eps, eps_abort, eps_warning, gold, test
294 : INTEGER :: handle, i, j, ncol, nrow, output_unit
295 : LOGICAL :: check_eigenvectors
296 : #if defined(__parallel)
297 : TYPE(cp_blacs_env_type), POINTER :: context
298 : INTEGER :: il, jl, ipcol, iprow, &
299 : mypcol, myprow, npcol, nprow
300 : INTEGER, DIMENSION(9) :: desca
301 : #endif
302 :
303 373544 : CALL timeset(routineN, handle)
304 :
305 373544 : output_unit = default_output_unit
306 373544 : eps_warning = eps_check_diag_default
307 : #if defined(__CHECK_DIAG)
308 : check_eigenvectors = .TRUE.
309 : IF (eps_check_diag >= 0.0_dp) THEN
310 : eps_warning = eps_check_diag
311 : END IF
312 : #else
313 373544 : IF (eps_check_diag >= 0.0_dp) THEN
314 332 : check_eigenvectors = .TRUE.
315 332 : eps_warning = eps_check_diag
316 : ELSE
317 : check_eigenvectors = .FALSE.
318 : END IF
319 : #endif
320 373544 : eps_abort = 10.0_dp*eps_warning
321 :
322 373544 : gold = 0.0_dp
323 373544 : test = 0.0_dp
324 373544 : eps = 0.0_dp
325 :
326 373544 : IF (check_eigenvectors) THEN
327 : #if defined(__parallel)
328 332 : nrow = eigenvectors%matrix_struct%nrow_global
329 332 : ncol = MIN(eigenvectors%matrix_struct%ncol_global, nvec)
330 332 : CALL cp_fm_gemm("T", "N", ncol, ncol, nrow, 1.0_dp, eigenvectors, eigenvectors, 0.0_dp, matrix)
331 332 : context => matrix%matrix_struct%context
332 332 : myprow = context%mepos(1)
333 332 : mypcol = context%mepos(2)
334 332 : nprow = context%num_pe(1)
335 332 : npcol = context%num_pe(2)
336 3320 : desca(:) = matrix%matrix_struct%descriptor(:)
337 5336 : outer: DO j = 1, ncol
338 125564 : DO i = 1, ncol
339 120228 : CALL infog2l(i, j, desca, nprow, npcol, myprow, mypcol, il, jl, iprow, ipcol)
340 125232 : IF ((iprow == myprow) .AND. (ipcol == mypcol)) THEN
341 60114 : gold = MERGE(0.0_dp, 1.0_dp, i /= j)
342 60114 : test = matrix%local_data(il, jl)
343 60114 : eps = ABS(test - gold)
344 60114 : IF (eps > eps_warning) EXIT outer
345 : END IF
346 : END DO
347 : END DO outer
348 : #else
349 : nrow = SIZE(eigenvectors%local_data, 1)
350 : ncol = MIN(SIZE(eigenvectors%local_data, 2), nvec)
351 : CALL dgemm("T", "N", ncol, ncol, nrow, 1.0_dp, &
352 : eigenvectors%local_data(1, 1), nrow, &
353 : eigenvectors%local_data(1, 1), nrow, &
354 : 0.0_dp, matrix%local_data(1, 1), nrow)
355 : outer: DO j = 1, ncol
356 : DO i = 1, ncol
357 : gold = MERGE(0.0_dp, 1.0_dp, i /= j)
358 : test = matrix%local_data(i, j)
359 : eps = ABS(test - gold)
360 : IF (eps > eps_warning) EXIT outer
361 : END DO
362 : END DO outer
363 : #endif
364 332 : IF (eps > eps_warning) THEN
365 0 : IF (diag_type == FM_DIAG_TYPE_SCALAPACK) THEN
366 0 : diag_type_name = "SYEVD"
367 0 : ELSE IF (diag_type == FM_DIAG_TYPE_ELPA) THEN
368 0 : diag_type_name = "ELPA"
369 0 : ELSE IF (diag_type == FM_DIAG_TYPE_CUSOLVER) THEN
370 0 : diag_type_name = "CUSOLVER"
371 0 : ELSE IF (diag_type == FM_DIAG_TYPE_DLAF) THEN
372 0 : diag_type_name = "DLAF"
373 : ELSE
374 0 : CPABORT("Unknown diag_type")
375 : END IF
376 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,T2,A,I0,A,I0,A,F0.15,/,T2,A,F0.0,A,ES10.3)") &
377 0 : "The eigenvectors returned by "//TRIM(diag_type_name)//" are not orthonormal", &
378 0 : "Matrix element (", i, ", ", j, ") = ", test, &
379 0 : "The deviation from the expected value ", gold, " is", eps
380 0 : IF (eps > eps_abort) THEN
381 0 : CPABORT("ERROR in "//routineN//": Check of matrix diagonalization failed")
382 : ELSE
383 0 : CPWARN("Check of matrix diagonalization failed in routine "//routineN)
384 : END IF
385 : END IF
386 : END IF
387 :
388 373544 : CALL timestop(handle)
389 :
390 373544 : END SUBROUTINE check_diag
391 :
392 : ! **************************************************************************************************
393 : !> \brief Issues an error messages and exits (optionally only warns).
394 : !> \param mesg message to be issued
395 : !> \param info error code (optional)
396 : !> \param warn only warn (optional)
397 : ! **************************************************************************************************
398 0 : SUBROUTINE cp_fm_error(mesg, info, warn)
399 : CHARACTER(LEN=*), INTENT(IN) :: mesg
400 : INTEGER, INTENT(IN), OPTIONAL :: info
401 : LOGICAL, INTENT(IN), OPTIONAL :: warn
402 :
403 : CHARACTER(LEN=2*default_string_length) :: message
404 : LOGICAL :: warning
405 :
406 0 : IF (PRESENT(info)) THEN
407 0 : WRITE (message, "(A,A,I0,A)") mesg, " (INFO = ", info, ")"
408 : ELSE
409 0 : WRITE (message, "(A)") mesg
410 : END IF
411 :
412 0 : IF (PRESENT(warn)) THEN
413 0 : warning = warn
414 : ELSE ! abort
415 : warning = .FALSE.
416 : END IF
417 :
418 0 : IF (warning) THEN
419 0 : CPWARN(TRIM(message))
420 : ELSE
421 0 : CPABORT(TRIM(message))
422 : END IF
423 0 : END SUBROUTINE cp_fm_error
424 :
425 : ! **************************************************************************************************
426 : !> \brief Computes all eigenvalues and vectors of a real symmetric matrix
427 : !> significantly faster than syevx, scales also much better.
428 : !> Needs workspace to allocate all the eigenvectors
429 : !> \param matrix ...
430 : !> \param eigenvectors ...
431 : !> \param eigenvalues ...
432 : !> \param info ...
433 : !> \par matrix is supposed to be in upper triangular form, and overwritten by this routine
434 : !> \par info If present returns error code and prevents program stops.
435 : !> Works currently only for scalapack.
436 : !> Other solvers will end the program regardless of PRESENT(info).
437 : ! **************************************************************************************************
438 182843 : SUBROUTINE cp_fm_syevd(matrix, eigenvectors, eigenvalues, info)
439 :
440 : TYPE(cp_fm_type), INTENT(IN) :: matrix, eigenvectors
441 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
442 : INTEGER, INTENT(OUT), OPTIONAL :: info
443 :
444 : CHARACTER(LEN=*), PARAMETER :: routineN = 'cp_fm_syevd'
445 :
446 : INTEGER :: handle, myinfo, n, nmo
447 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eig
448 : #if defined(__parallel)
449 : TYPE(cp_fm_type) :: eigenvectors_new, matrix_new
450 : #else
451 : INTEGER :: liwork, lwork
452 : INTEGER, DIMENSION(:), POINTER :: iwork
453 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: m
454 : REAL(KIND=dp), DIMENSION(:), POINTER :: work
455 : INTEGER, TARGET :: v(1)
456 : REAL(KIND=dp), TARGET :: w(1)
457 : #endif
458 :
459 182843 : CALL timeset(routineN, handle)
460 :
461 182843 : myinfo = 0
462 :
463 182843 : n = matrix%matrix_struct%nrow_global
464 548529 : ALLOCATE (eig(n))
465 :
466 : #if defined(__parallel)
467 : ! Determine if the input matrix needs to be redistributed before diagonalization.
468 : ! Heuristics are used to determine the optimal number of CPUs for diagonalization.
469 : ! The redistributed matrix is stored in matrix_new, which is just a pointer
470 : ! to the original matrix if no redistribution is required
471 182843 : CALL cp_fm_redistribute_start(matrix, eigenvectors, matrix_new, eigenvectors_new)
472 :
473 : ! Call scalapack on CPUs that hold the new matrix
474 182843 : IF (ASSOCIATED(matrix_new%matrix_struct)) THEN
475 93466 : IF (PRESENT(info)) THEN
476 3251 : CALL cp_fm_syevd_base(matrix_new, eigenvectors_new, eig, myinfo)
477 : ELSE
478 90215 : CALL cp_fm_syevd_base(matrix_new, eigenvectors_new, eig)
479 : END IF
480 : END IF
481 : ! Redistribute results and clean up
482 182843 : CALL cp_fm_redistribute_end(matrix, eigenvectors, eig, matrix_new, eigenvectors_new)
483 : #else
484 : ! Retrieve the optimal work array sizes first
485 : lwork = -1
486 : liwork = -1
487 : m => matrix%local_data
488 : iwork => v
489 : work => w
490 :
491 : CALL dsyevd('V', 'U', n, m(1, 1), SIZE(m, 1), eig(1), work(1), lwork, iwork(1), liwork, myinfo)
492 :
493 : IF (myinfo /= 0) THEN
494 : CALL cp_fm_error("ERROR in DSYEVD: Work space query failed", myinfo, PRESENT(info))
495 : END IF
496 :
497 : ! Reallocate work arrays and perform diagonalisation
498 : lwork = NINT(work(1))
499 : ALLOCATE (work(lwork))
500 :
501 : liwork = iwork(1)
502 : ALLOCATE (iwork(liwork))
503 :
504 : CALL dsyevd('V', 'U', n, m(1, 1), SIZE(m, 1), eig(1), work(1), lwork, iwork(1), liwork, myinfo)
505 :
506 : IF (myinfo /= 0) THEN
507 : CALL cp_fm_error("ERROR in DSYEVD: Matrix diagonalization failed", myinfo, PRESENT(info))
508 : END IF
509 :
510 : CALL cp_fm_to_fm(matrix, eigenvectors)
511 :
512 : DEALLOCATE (iwork)
513 : DEALLOCATE (work)
514 : #endif
515 :
516 182843 : IF (PRESENT(info)) info = myinfo
517 :
518 182843 : nmo = SIZE(eigenvalues, 1)
519 182843 : IF (nmo > n) THEN
520 0 : eigenvalues(1:n) = eig(1:n)
521 : ELSE
522 1705376 : eigenvalues(1:nmo) = eig(1:nmo)
523 : END IF
524 :
525 182843 : DEALLOCATE (eig)
526 :
527 182843 : CALL check_diag(matrix, eigenvectors, n)
528 :
529 182843 : CALL timestop(handle)
530 :
531 365686 : END SUBROUTINE cp_fm_syevd
532 :
533 : ! **************************************************************************************************
534 : !> \brief ...
535 : !> \param matrix ...
536 : !> \param eigenvectors ...
537 : !> \param eigenvalues ...
538 : !> \param info ...
539 : ! **************************************************************************************************
540 93466 : SUBROUTINE cp_fm_syevd_base(matrix, eigenvectors, eigenvalues, info)
541 :
542 : TYPE(cp_fm_type), INTENT(IN) :: matrix, eigenvectors
543 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
544 : INTEGER, INTENT(OUT), OPTIONAL :: info
545 :
546 : CHARACTER(LEN=*), PARAMETER :: routineN = 'cp_fm_syevd_base'
547 :
548 : INTEGER :: handle, myinfo
549 : #if defined(__parallel)
550 : TYPE(cp_blacs_env_type), POINTER :: context
551 : INTEGER :: liwork, lwork, n
552 : INTEGER, DIMENSION(9) :: descm, descv
553 93466 : INTEGER, DIMENSION(:), POINTER :: iwork
554 93466 : REAL(KIND=dp), DIMENSION(:), POINTER :: work
555 93466 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: m, v
556 : REAL(KIND=dp), TARGET :: w(1)
557 : #if defined (__HAS_IEEE_EXCEPTIONS)
558 : LOGICAL, DIMENSION(5) :: halt
559 : #endif
560 : #endif
561 :
562 93466 : CALL timeset(routineN, handle)
563 :
564 93466 : myinfo = 0
565 :
566 : #if defined(__parallel)
567 :
568 93466 : n = matrix%matrix_struct%nrow_global
569 93466 : m => matrix%local_data
570 93466 : context => matrix%matrix_struct%context
571 934660 : descm(:) = matrix%matrix_struct%descriptor(:)
572 :
573 93466 : v => eigenvectors%local_data
574 934660 : descv(:) = eigenvectors%matrix_struct%descriptor(:)
575 :
576 93466 : liwork = 7*n + 8*context%num_pe(2) + 2
577 280398 : ALLOCATE (iwork(liwork))
578 :
579 : ! Work space query
580 93466 : lwork = -1
581 93466 : work => w
582 :
583 : CALL pdsyevd('V', 'U', n, m(1, 1), 1, 1, descm, eigenvalues(1), v(1, 1), 1, 1, descv, &
584 93466 : work(1), lwork, iwork(1), liwork, myinfo)
585 :
586 93466 : IF (matrix%matrix_struct%para_env%is_source() .AND. (myinfo /= 0)) THEN
587 0 : CALL cp_fm_error("ERROR in PDSYEVD: Work space query failed", myinfo, PRESENT(info))
588 : END IF
589 :
590 93466 : lwork = NINT(work(1)) ! can be insufficient due to bug in reference ScaLAPACK
591 : #if !defined(__SCALAPACK_NO_WA)
592 : ! Query workspace for QDORMTR as called by reference ScaLAPACK (PDSYEVD).
593 : CALL pdormtr('L', 'U', 'N', n, n, m(1, 1), 1, 1, descm, m(1, 1), &
594 93466 : v(1, 1), 1, 1, descv, work(1), -1, myinfo)
595 :
596 93466 : IF (matrix%matrix_struct%para_env%is_source() .AND. (myinfo /= 0)) THEN
597 0 : CALL cp_fm_error("ERROR in PDORMTR: Work space query failed", myinfo, PRESENT(info))
598 : END IF
599 :
600 93466 : IF (lwork < (work(1) + 2*n)) THEN
601 43938 : lwork = NINT(work(1)) + 2*n ! still wrong by 2*N
602 : END IF
603 : #endif
604 280398 : ALLOCATE (work(lwork))
605 :
606 : ! Initial/documented amount of liwork is exceeded (slightly worrisome too).
607 93466 : IF (liwork < iwork(1)) THEN
608 0 : liwork = iwork(1)
609 0 : DEALLOCATE (iwork)
610 0 : ALLOCATE (iwork(liwork))
611 : END IF
612 :
613 : ! ScaLAPACK takes advantage of IEEE754 exceptions for speedup.
614 : ! Therefore, we disable floating point traps temporarily.
615 : #if defined (__HAS_IEEE_EXCEPTIONS)
616 : CALL ieee_get_halting_mode(IEEE_ALL, halt)
617 : CALL ieee_set_halting_mode(IEEE_ALL, .FALSE.)
618 : #endif
619 :
620 : CALL pdsyevd('V', 'U', n, m(1, 1), 1, 1, descm, eigenvalues(1), v(1, 1), 1, 1, descv, &
621 93466 : work(1), lwork, iwork(1), liwork, myinfo)
622 :
623 : #if defined (__HAS_IEEE_EXCEPTIONS)
624 : CALL ieee_set_halting_mode(IEEE_ALL, halt)
625 : #endif
626 93466 : IF (matrix%matrix_struct%para_env%is_source() .AND. (myinfo /= 0)) THEN
627 0 : CALL cp_fm_error("ERROR in PDSYEVD: Matrix diagonalization failed", myinfo, PRESENT(info))
628 : END IF
629 :
630 93466 : IF (PRESENT(info)) info = myinfo
631 :
632 93466 : DEALLOCATE (work)
633 93466 : DEALLOCATE (iwork)
634 : #else
635 : MARK_USED(matrix)
636 : MARK_USED(eigenvectors)
637 : MARK_USED(eigenvalues)
638 : myinfo = -1
639 : IF (PRESENT(info)) info = myinfo
640 : CALL cp_fm_error("ERROR in "//TRIM(routineN)// &
641 : ": Matrix diagonalization using PDSYEVD requested without ScaLAPACK support")
642 : #endif
643 :
644 93466 : CALL timestop(handle)
645 :
646 93466 : END SUBROUTINE cp_fm_syevd_base
647 :
648 : ! **************************************************************************************************
649 : !> \brief compute eigenvalues and optionally eigenvectors of a real symmetric matrix using scalapack.
650 : !> If eigenvectors are required this routine will replicate a full matrix on each CPU...
651 : !> if more than a handful of vectors are needed, use cp_fm_syevd instead
652 : !> \param matrix ...
653 : !> \param eigenvectors ...
654 : !> \param eigenvalues ...
655 : !> \param neig ...
656 : !> \param work_syevx ...
657 : !> \par matrix is supposed to be in upper triangular form, and overwritten by this routine
658 : !> neig is the number of vectors needed (default all)
659 : !> work_syevx evec calculation only, is the fraction of the working buffer allowed (1.0 use full buffer)
660 : !> reducing this saves time, but might cause the routine to fail
661 : ! **************************************************************************************************
662 40 : SUBROUTINE cp_fm_syevx(matrix, eigenvectors, eigenvalues, neig, work_syevx)
663 :
664 : ! Diagonalise the symmetric n by n matrix using the LAPACK library.
665 :
666 : TYPE(cp_fm_type), INTENT(IN) :: matrix
667 : TYPE(cp_fm_type), OPTIONAL, INTENT(IN) :: eigenvectors
668 : REAL(KIND=dp), OPTIONAL, INTENT(IN) :: work_syevx
669 : INTEGER, INTENT(IN), OPTIONAL :: neig
670 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
671 :
672 : CHARACTER(LEN=*), PARAMETER :: routineN = "cp_fm_syevx"
673 :
674 : #if defined(__parallel)
675 : REAL(KIND=dp), PARAMETER :: orfac = -1.0_dp
676 : #endif
677 : REAL(KIND=dp), PARAMETER :: vl = 0.0_dp, &
678 : vu = 0.0_dp
679 :
680 : TYPE(cp_blacs_env_type), POINTER :: context
681 : TYPE(cp_logger_type), POINTER :: logger
682 : CHARACTER(LEN=1) :: job_type
683 : REAL(KIND=dp) :: abstol, work_syevx_local
684 : INTEGER :: handle, info, liwork, lwork, &
685 : m, n, nb, npcol, nprow, &
686 : output_unit, neig_local
687 : LOGICAL :: ionode, needs_evecs
688 40 : INTEGER, DIMENSION(:), ALLOCATABLE :: ifail, iwork
689 40 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: w, work
690 40 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: a, z
691 :
692 : REAL(KIND=dp), EXTERNAL :: dlamch
693 :
694 : #if defined(__parallel)
695 : INTEGER :: nn, np0, npe, nq0, nz
696 : INTEGER, DIMENSION(9) :: desca, descz
697 40 : INTEGER, DIMENSION(:), ALLOCATABLE :: iclustr
698 40 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: gap
699 : INTEGER, EXTERNAL :: iceil, numroc
700 : #else
701 : INTEGER :: nla, nlz
702 : INTEGER, EXTERNAL :: ilaenv
703 : #endif
704 : #if defined (__HAS_IEEE_EXCEPTIONS)
705 : LOGICAL, DIMENSION(5) :: halt
706 : #endif
707 :
708 : ! by default all
709 40 : n = matrix%matrix_struct%nrow_global
710 40 : neig_local = n
711 40 : IF (PRESENT(neig)) neig_local = neig
712 40 : IF (neig_local == 0) RETURN
713 :
714 40 : CALL timeset(routineN, handle)
715 :
716 40 : needs_evecs = PRESENT(eigenvectors)
717 :
718 40 : logger => cp_get_default_logger()
719 40 : ionode = logger%para_env%is_source()
720 40 : n = matrix%matrix_struct%nrow_global
721 :
722 : ! by default allocate all needed space
723 40 : work_syevx_local = 1.0_dp
724 40 : IF (PRESENT(work_syevx)) work_syevx_local = work_syevx
725 :
726 : ! set scalapack job type
727 40 : IF (needs_evecs) THEN
728 40 : job_type = "V"
729 : ELSE
730 0 : job_type = "N"
731 : END IF
732 :
733 : ! target the most accurate calculation of the eigenvalues
734 40 : abstol = 2.0_dp*dlamch("S")
735 :
736 40 : context => matrix%matrix_struct%context
737 40 : nprow = context%num_pe(1)
738 40 : npcol = context%num_pe(2)
739 :
740 120 : ALLOCATE (w(n))
741 560 : eigenvalues(:) = 0.0_dp
742 : #if defined(__parallel)
743 :
744 40 : IF (matrix%matrix_struct%nrow_block /= matrix%matrix_struct%ncol_block) THEN
745 0 : CPABORT("ERROR in "//routineN//": Invalid blocksize (no square blocks) found")
746 : END IF
747 :
748 40 : a => matrix%local_data
749 400 : desca(:) = matrix%matrix_struct%descriptor(:)
750 :
751 40 : IF (needs_evecs) THEN
752 40 : z => eigenvectors%local_data
753 400 : descz(:) = eigenvectors%matrix_struct%descriptor(:)
754 : ELSE
755 : ! z will not be referenced
756 0 : z => matrix%local_data
757 0 : descz = desca
758 : END IF
759 :
760 : ! Get the optimal work storage size
761 :
762 40 : npe = nprow*npcol
763 40 : nb = matrix%matrix_struct%nrow_block
764 40 : nn = MAX(n, nb, 2)
765 40 : np0 = numroc(nn, nb, 0, 0, nprow)
766 40 : nq0 = MAX(numroc(nn, nb, 0, 0, npcol), nb)
767 :
768 40 : IF (needs_evecs) THEN
769 : lwork = 5*n + MAX(5*nn, np0*nq0) + iceil(neig_local, npe)*nn + 2*nb*nb + &
770 40 : INT(work_syevx_local*REAL((neig_local - 1)*n, dp)) !!!! allocates a full matrix on every CPU !!!!!
771 : ELSE
772 0 : lwork = 5*n + MAX(5*nn, nb*(np0 + 1))
773 : END IF
774 40 : liwork = 6*MAX(N, npe + 1, 4)
775 :
776 120 : ALLOCATE (gap(npe))
777 120 : gap = 0.0_dp
778 120 : ALLOCATE (iclustr(2*npe))
779 200 : iclustr = 0
780 120 : ALLOCATE (ifail(n))
781 560 : ifail = 0
782 120 : ALLOCATE (iwork(liwork))
783 120 : ALLOCATE (work(lwork))
784 :
785 : ! ScaLAPACK takes advantage of IEEE754 exceptions for speedup.
786 : ! Therefore, we disable floating point traps temporarily.
787 : #if defined (__HAS_IEEE_EXCEPTIONS)
788 : CALL ieee_get_halting_mode(IEEE_ALL, halt)
789 : CALL ieee_set_halting_mode(IEEE_ALL, .FALSE.)
790 : #endif
791 : CALL pdsyevx(job_type, "I", "U", n, a(1, 1), 1, 1, desca, vl, vu, 1, neig_local, abstol, m, nz, w(1), orfac, &
792 40 : z(1, 1), 1, 1, descz, work(1), lwork, iwork(1), liwork, ifail(1), iclustr(1), gap, info)
793 : #if defined (__HAS_IEEE_EXCEPTIONS)
794 : CALL ieee_set_halting_mode(IEEE_ALL, halt)
795 : #endif
796 :
797 : ! Error handling
798 40 : IF (info /= 0) THEN
799 0 : IF (ionode) THEN
800 0 : output_unit = cp_logger_get_unit_nr(logger, local=.FALSE.)
801 : WRITE (unit=output_unit, FMT="(/,(T3,A,T12,1X,I10))") &
802 0 : "info = ", info, &
803 0 : "lwork = ", lwork, &
804 0 : "liwork = ", liwork, &
805 0 : "nz = ", nz
806 0 : IF (info > 0) THEN
807 : WRITE (unit=output_unit, FMT="(/,T3,A,(T12,6(1X,I10)))") &
808 0 : "ifail = ", ifail
809 : WRITE (unit=output_unit, FMT="(/,T3,A,(T12,6(1X,I10)))") &
810 0 : "iclustr = ", iclustr
811 : WRITE (unit=output_unit, FMT="(/,T3,A,(T12,6(1X,E10.3)))") &
812 0 : "gap = ", gap
813 : END IF
814 : END IF
815 0 : CPABORT("ERROR in PDSYEVX (ScaLAPACK)")
816 : END IF
817 :
818 : ! Release work storage
819 40 : DEALLOCATE (gap)
820 40 : DEALLOCATE (iclustr)
821 :
822 : #else
823 :
824 : a => matrix%local_data
825 : IF (needs_evecs) THEN
826 : z => eigenvectors%local_data
827 : ELSE
828 : ! z will not be referenced
829 : z => matrix%local_data
830 : END IF
831 :
832 : ! Get the optimal work storage size
833 :
834 : nb = MAX(ilaenv(1, "DSYTRD", "U", n, -1, -1, -1), &
835 : ilaenv(1, "DORMTR", "U", n, -1, -1, -1))
836 :
837 : lwork = MAX((nb + 3)*n, 8*n) + n ! sun bug fix
838 : liwork = 5*n
839 :
840 : ALLOCATE (ifail(n))
841 : ifail = 0
842 : ALLOCATE (iwork(liwork))
843 : ALLOCATE (work(lwork))
844 : info = 0
845 : nla = SIZE(a, 1)
846 : nlz = SIZE(z, 1)
847 :
848 : ! LAPACK takes advantage of IEEE754 exceptions for speedup.
849 : ! Therefore, we disable floating point traps temporarily.
850 : #if defined (__HAS_IEEE_EXCEPTIONS)
851 : CALL ieee_get_halting_mode(IEEE_ALL, halt)
852 : CALL ieee_set_halting_mode(IEEE_ALL, .FALSE.)
853 : #endif
854 : CALL dsyevx(job_type, "I", "U", n, a(1, 1), nla, vl, vu, 1, neig_local, &
855 : abstol, m, w, z(1, 1), nlz, work(1), lwork, iwork(1), ifail(1), info)
856 : #if defined (__HAS_IEEE_EXCEPTIONS)
857 : CALL ieee_set_halting_mode(IEEE_ALL, halt)
858 : #endif
859 :
860 : ! Error handling
861 : IF (info /= 0) THEN
862 : output_unit = cp_logger_get_unit_nr(logger, local=.FALSE.)
863 : WRITE (unit=output_unit, FMT="(/,(T3,A,T12,1X,I10))") &
864 : "info = ", info
865 : IF (info > 0) THEN
866 : WRITE (unit=output_unit, FMT="(/,T3,A,(T12,6(1X,I10)))") &
867 : "ifail = ", ifail
868 : END IF
869 : CPABORT("Error in DSYEVX (ScaLAPACK)")
870 : END IF
871 :
872 : #endif
873 : ! Release work storage
874 40 : DEALLOCATE (ifail)
875 40 : DEALLOCATE (iwork)
876 40 : DEALLOCATE (work)
877 400 : eigenvalues(1:neig_local) = w(1:neig_local)
878 40 : DEALLOCATE (w)
879 :
880 40 : IF (needs_evecs) CALL check_diag(matrix, eigenvectors, neig_local)
881 :
882 40 : CALL timestop(handle)
883 :
884 120 : END SUBROUTINE cp_fm_syevx
885 :
886 : ! **************************************************************************************************
887 : !> \brief decomposes a quadratic matrix into its singular value decomposition
888 : !> \param matrix_a ...
889 : !> \param matrix_eigvl ...
890 : !> \param matrix_eigvr_t ...
891 : !> \param eigval ...
892 : !> \param info ...
893 : !> \author Maximilian Graml
894 : ! **************************************************************************************************
895 100 : SUBROUTINE cp_fm_svd(matrix_a, matrix_eigvl, matrix_eigvr_t, eigval, info)
896 :
897 : TYPE(cp_fm_type), INTENT(IN) :: matrix_a
898 : TYPE(cp_fm_type), INTENT(INOUT) :: matrix_eigvl, matrix_eigvr_t
899 : REAL(KIND=dp), DIMENSION(:), POINTER, &
900 : INTENT(INOUT) :: eigval
901 : INTEGER, INTENT(OUT), OPTIONAL :: info
902 :
903 : CHARACTER(LEN=*), PARAMETER :: routineN = 'cp_fm_svd'
904 :
905 : INTEGER :: handle, n, m, myinfo, lwork
906 100 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: a
907 : TYPE(cp_fm_type) :: matrix_lu
908 : REAL(KIND=dp), DIMENSION(:), POINTER :: work
909 : REAL(KIND=dp), TARGET :: w(1)
910 : #if defined(__parallel)
911 : INTEGER, DIMENSION(9) :: desca, descu, descvt
912 : #endif
913 :
914 100 : CALL timeset(routineN, handle)
915 :
916 : CALL cp_fm_create(matrix=matrix_lu, &
917 : matrix_struct=matrix_a%matrix_struct, &
918 100 : name="A_lu"//TRIM(ADJUSTL(cp_to_string(1)))//"MATRIX")
919 100 : CALL cp_fm_to_fm(matrix_a, matrix_lu)
920 100 : a => matrix_lu%local_data
921 100 : m = matrix_lu%matrix_struct%nrow_global
922 100 : n = matrix_lu%matrix_struct%ncol_global
923 : ! Assert that incoming matrix is quadratic
924 100 : CPASSERT(m == n)
925 :
926 : ! Prepare for workspace queries
927 100 : myinfo = 0
928 100 : lwork = -1
929 100 : work => w
930 : #if defined(__parallel)
931 : ! To do: That might need a redistribution check as in cp_fm_syevd
932 1000 : desca(:) = matrix_lu%matrix_struct%descriptor(:)
933 1000 : descu(:) = matrix_eigvl%matrix_struct%descriptor(:)
934 1000 : descvt(:) = matrix_eigvr_t%matrix_struct%descriptor(:)
935 :
936 : ! Workspace query
937 : CALL pdgesvd('V', 'V', m, m, matrix_lu%local_data, 1, 1, desca, eigval, matrix_eigvl%local_data, &
938 100 : 1, 1, descu, matrix_eigvr_t%local_data, 1, 1, descvt, work, lwork, myinfo)
939 :
940 100 : IF (matrix_lu%matrix_struct%para_env%is_source() .AND. (myinfo /= 0)) THEN
941 0 : CALL cp_fm_error("ERROR in PDGESVD: Work space query failed", myinfo, PRESENT(info))
942 : END IF
943 :
944 100 : lwork = NINT(work(1))
945 300 : ALLOCATE (work(lwork))
946 :
947 : CALL pdgesvd('V', 'V', m, m, matrix_lu%local_data, 1, 1, desca, eigval, matrix_eigvl%local_data, &
948 100 : 1, 1, descu, matrix_eigvr_t%local_data, 1, 1, descvt, work, lwork, myinfo)
949 :
950 100 : IF (matrix_lu%matrix_struct%para_env%is_source() .AND. (myinfo /= 0)) THEN
951 0 : CALL cp_fm_error("ERROR in PDGESVD: Matrix diagonalization failed", myinfo, PRESENT(info))
952 : END IF
953 : #else
954 : ! Workspace query
955 : CALL dgesvd('S', 'S', m, m, matrix_lu%local_data, m, eigval, matrix_eigvl%local_data, &
956 : m, matrix_eigvr_t%local_data, m, work, lwork, myinfo)
957 :
958 : IF (myinfo /= 0) THEN
959 : CALL cp_fm_error("ERROR in DGESVD: Work space query failed", myinfo, PRESENT(info))
960 : END IF
961 :
962 : lwork = NINT(work(1))
963 : ALLOCATE (work(lwork))
964 :
965 : CALL dgesvd('S', 'S', m, m, matrix_lu%local_data, m, eigval, matrix_eigvl%local_data, &
966 : m, matrix_eigvr_t%local_data, m, work, lwork, myinfo)
967 :
968 : IF (myinfo /= 0) THEN
969 : CALL cp_fm_error("ERROR in DGESVD: Matrix diagonalization failed", myinfo, PRESENT(info))
970 : END IF
971 :
972 : #endif
973 : ! Release intermediary matrices
974 100 : DEALLOCATE (work)
975 100 : CALL cp_fm_release(matrix_lu)
976 :
977 100 : IF (PRESENT(info)) info = myinfo
978 :
979 100 : CALL timestop(handle)
980 100 : END SUBROUTINE cp_fm_svd
981 :
982 : ! **************************************************************************************************
983 : !> \brief ...
984 : !> \param matrix ...
985 : !> \param work ...
986 : !> \param exponent ...
987 : !> \param threshold ...
988 : !> \param n_dependent ...
989 : !> \param verbose ...
990 : !> \param eigvals ...
991 : ! **************************************************************************************************
992 1706 : SUBROUTINE cp_fm_power(matrix, work, exponent, threshold, n_dependent, verbose, eigvals)
993 :
994 : ! Raise the real symmetric n by n matrix to the power given by
995 : ! the exponent. All eigenvectors with a corresponding eigenvalue lower
996 : ! than threshold are quenched. result in matrix
997 :
998 : ! - Creation (29.03.1999, Matthias Krack)
999 : ! - Parallelised using BLACS and ScaLAPACK (06.06.2001,MK)
1000 :
1001 : TYPE(cp_fm_type), INTENT(IN) :: matrix, work
1002 : REAL(KIND=dp), INTENT(IN) :: exponent, threshold
1003 : INTEGER, INTENT(OUT) :: n_dependent
1004 : LOGICAL, INTENT(IN), OPTIONAL :: verbose
1005 : REAL(KIND=dp), DIMENSION(2), INTENT(OUT), &
1006 : OPTIONAL :: eigvals
1007 :
1008 : CHARACTER(LEN=*), PARAMETER :: routineN = 'cp_fm_power'
1009 :
1010 : INTEGER :: handle, icol_global, &
1011 : mypcol, myprow, &
1012 : ncol_global, nrow_global
1013 : LOGICAL :: my_verbose
1014 : REAL(KIND=dp) :: condition_number, f, p
1015 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: eigenvalues
1016 1706 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: eigenvectors
1017 : TYPE(cp_blacs_env_type), POINTER :: context
1018 :
1019 : #if defined(__parallel)
1020 : INTEGER :: icol_local, ipcol, iprow, irow_global, irow_local
1021 : #endif
1022 :
1023 1706 : CALL timeset(routineN, handle)
1024 :
1025 1706 : my_verbose = .FALSE.
1026 1706 : IF (PRESENT(verbose)) my_verbose = verbose
1027 :
1028 1706 : context => matrix%matrix_struct%context
1029 1706 : myprow = context%mepos(1)
1030 1706 : mypcol = context%mepos(2)
1031 1706 : n_dependent = 0
1032 1706 : p = 0.5_dp*exponent
1033 :
1034 1706 : nrow_global = matrix%matrix_struct%nrow_global
1035 1706 : ncol_global = matrix%matrix_struct%ncol_global
1036 :
1037 5118 : ALLOCATE (eigenvalues(ncol_global))
1038 47565 : eigenvalues(:) = 0.0_dp
1039 :
1040 : ! Compute the eigenvectors and eigenvalues
1041 :
1042 1706 : CALL choose_eigv_solver(matrix, work, eigenvalues)
1043 :
1044 1706 : IF (PRESENT(eigvals)) THEN
1045 348 : eigvals(1) = eigenvalues(1)
1046 348 : eigvals(2) = eigenvalues(ncol_global)
1047 : END IF
1048 :
1049 : #if defined(__parallel)
1050 1706 : eigenvectors => work%local_data
1051 :
1052 : ! Build matrix**exponent with eigenvector quenching
1053 :
1054 47565 : DO icol_global = 1, ncol_global
1055 :
1056 47565 : IF (eigenvalues(icol_global) < threshold) THEN
1057 :
1058 50 : n_dependent = n_dependent + 1
1059 :
1060 50 : ipcol = work%matrix_struct%g2p_col(icol_global)
1061 :
1062 50 : IF (mypcol == ipcol) THEN
1063 50 : icol_local = work%matrix_struct%g2l_col(icol_global)
1064 5850 : DO irow_global = 1, nrow_global
1065 5800 : iprow = work%matrix_struct%g2p_row(irow_global)
1066 5850 : IF (myprow == iprow) THEN
1067 2900 : irow_local = work%matrix_struct%g2l_row(irow_global)
1068 2900 : eigenvectors(irow_local, icol_local) = 0.0_dp
1069 : END IF
1070 : END DO
1071 : END IF
1072 :
1073 : ELSE
1074 :
1075 45809 : f = eigenvalues(icol_global)**p
1076 :
1077 45809 : ipcol = work%matrix_struct%g2p_col(icol_global)
1078 :
1079 45809 : IF (mypcol == ipcol) THEN
1080 45809 : icol_local = work%matrix_struct%g2l_col(icol_global)
1081 2909760 : DO irow_global = 1, nrow_global
1082 2863951 : iprow = work%matrix_struct%g2p_row(irow_global)
1083 2909760 : IF (myprow == iprow) THEN
1084 1476050 : irow_local = work%matrix_struct%g2l_row(irow_global)
1085 : eigenvectors(irow_local, icol_local) = &
1086 1476050 : f*eigenvectors(irow_local, icol_local)
1087 : END IF
1088 : END DO
1089 : END IF
1090 :
1091 : END IF
1092 :
1093 : END DO
1094 :
1095 : #else
1096 :
1097 : eigenvectors => work%local_data
1098 :
1099 : ! Build matrix**exponent with eigenvector quenching
1100 :
1101 : DO icol_global = 1, ncol_global
1102 :
1103 : IF (eigenvalues(icol_global) < threshold) THEN
1104 :
1105 : n_dependent = n_dependent + 1
1106 : eigenvectors(1:nrow_global, icol_global) = 0.0_dp
1107 :
1108 : ELSE
1109 :
1110 : f = eigenvalues(icol_global)**p
1111 : eigenvectors(1:nrow_global, icol_global) = &
1112 : f*eigenvectors(1:nrow_global, icol_global)
1113 :
1114 : END IF
1115 :
1116 : END DO
1117 :
1118 : #endif
1119 1706 : CALL cp_fm_syrk("U", "N", ncol_global, 1.0_dp, work, 1, 1, 0.0_dp, matrix)
1120 1706 : CALL cp_fm_uplo_to_full(matrix, work)
1121 :
1122 : ! Print some warnings/notes
1123 1706 : IF (matrix%matrix_struct%para_env%is_source() .AND. my_verbose) THEN
1124 0 : condition_number = ABS(eigenvalues(ncol_global)/eigenvalues(1))
1125 : WRITE (UNIT=cp_logger_get_default_unit_nr(), FMT="(/,(T2,A,ES15.6))") &
1126 0 : "CP_FM_POWER: smallest eigenvalue:", eigenvalues(1), &
1127 0 : "CP_FM_POWER: largest eigenvalue: ", eigenvalues(ncol_global), &
1128 0 : "CP_FM_POWER: condition number: ", condition_number
1129 0 : IF (eigenvalues(1) <= 0.0_dp) THEN
1130 : WRITE (UNIT=cp_logger_get_default_unit_nr(), FMT="(/,T2,A)") &
1131 0 : "WARNING: matrix has a negative eigenvalue, tighten EPS_DEFAULT"
1132 : END IF
1133 0 : IF (condition_number > 1.0E12_dp) THEN
1134 : WRITE (UNIT=cp_logger_get_default_unit_nr(), FMT="(/,T2,A)") &
1135 0 : "WARNING: high condition number => possibly ill-conditioned matrix"
1136 : END IF
1137 : END IF
1138 :
1139 1706 : DEALLOCATE (eigenvalues)
1140 :
1141 1706 : CALL timestop(handle)
1142 :
1143 1706 : END SUBROUTINE cp_fm_power
1144 :
1145 : ! **************************************************************************************************
1146 : !> \brief ...
1147 : !> \param matrix ...
1148 : !> \param eigenvectors ...
1149 : !> \param eigval ...
1150 : !> \param thresh ...
1151 : !> \param start_sec_block ...
1152 : ! **************************************************************************************************
1153 18 : SUBROUTINE cp_fm_block_jacobi(matrix, eigenvectors, eigval, thresh, start_sec_block)
1154 :
1155 : ! Calculates block diagonalization of a full symmetric matrix
1156 : ! It has its origin in cp_fm_syevx. This routine rotates only elements
1157 : ! which are larger than a threshold values "thresh".
1158 : ! start_sec_block is the start of the second block.
1159 : ! IT DOES ONLY ONE SWEEP!
1160 :
1161 : ! - Creation (07.10.2002, Martin Fengler)
1162 : ! - Cosmetics (05.04.06, MK)
1163 :
1164 : TYPE(cp_fm_type), INTENT(IN) :: eigenvectors, matrix
1165 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: eigval
1166 : INTEGER, INTENT(IN) :: start_sec_block
1167 : REAL(KIND=dp), INTENT(IN) :: thresh
1168 :
1169 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_fm_block_jacobi'
1170 :
1171 : INTEGER :: handle
1172 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: a, ev
1173 :
1174 : REAL(KIND=dp) :: tan_theta, tau, c, s
1175 : INTEGER :: q, p, N
1176 18 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: c_ip
1177 :
1178 : #if defined(__parallel)
1179 : TYPE(cp_blacs_env_type), POINTER :: context
1180 :
1181 : INTEGER :: nprow, npcol, block_dim_row, block_dim_col, info, &
1182 : ev_row_block_size, iam, mynumrows, mype, npe, q_loc
1183 18 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: a_loc, ev_loc
1184 : INTEGER, DIMENSION(9) :: desca, descz, &
1185 : desc_a_block, &
1186 : desc_ev_loc
1187 : TYPE(mp_comm_type):: allgrp
1188 : TYPE(cp_blacs_type) :: ictxt_loc
1189 : INTEGER, EXTERNAL :: numroc
1190 : #endif
1191 :
1192 : ! -------------------------------------------------------------------------
1193 :
1194 18 : CALL timeset(routineN, handle)
1195 :
1196 : #if defined(__parallel)
1197 18 : context => matrix%matrix_struct%context
1198 18 : allgrp = matrix%matrix_struct%para_env
1199 :
1200 18 : nprow = context%num_pe(1)
1201 18 : npcol = context%num_pe(2)
1202 :
1203 18 : N = matrix%matrix_struct%nrow_global
1204 :
1205 18 : A => matrix%local_data
1206 180 : desca(:) = matrix%matrix_struct%descriptor(:)
1207 18 : EV => eigenvectors%local_data
1208 180 : descz(:) = eigenvectors%matrix_struct%descriptor(:)
1209 :
1210 : ! Copy the block to be rotated to the master process firstly and broadcast to all processes
1211 : ! start_sec_block defines where the second block starts!
1212 : ! Block will be processed together with the OO block
1213 :
1214 18 : block_dim_row = start_sec_block - 1
1215 18 : block_dim_col = N - block_dim_row
1216 72 : ALLOCATE (A_loc(block_dim_row, block_dim_col))
1217 :
1218 18 : mype = matrix%matrix_struct%para_env%mepos
1219 18 : npe = matrix%matrix_struct%para_env%num_pe
1220 : ! Get a new context
1221 18 : CALL ictxt_loc%gridinit(matrix%matrix_struct%para_env, 'Row-major', nprow*npcol, 1)
1222 :
1223 : CALL descinit(desc_a_block, block_dim_row, block_dim_col, block_dim_row, &
1224 18 : block_dim_col, 0, 0, ictxt_loc%get_handle(), block_dim_row, info)
1225 :
1226 : CALL pdgemr2d(block_dim_row, block_dim_col, A, 1, start_sec_block, desca, &
1227 18 : A_loc, 1, 1, desc_a_block, context%get_handle())
1228 : ! Only the master (root) process received data yet
1229 18 : CALL allgrp%bcast(A_loc, 0)
1230 :
1231 : ! Since each process owns now the upper block, the eigenvectors can be re-sorted in such a way that
1232 : ! each process has a NN*1 grid, i.e. the process owns a bunch of rows which can be modified locally
1233 :
1234 : ! Initialize distribution of the eigenvectors
1235 18 : iam = mype
1236 18 : ev_row_block_size = n/(nprow*npcol)
1237 18 : mynumrows = NUMROC(N, ev_row_block_size, iam, 0, nprow*npcol)
1238 :
1239 108 : ALLOCATE (EV_loc(mynumrows, N), c_ip(mynumrows))
1240 :
1241 : CALL descinit(desc_ev_loc, N, N, ev_row_block_size, N, 0, 0, ictxt_loc%get_handle(), &
1242 18 : mynumrows, info)
1243 :
1244 18 : CALL pdgemr2d(N, N, EV, 1, 1, descz, EV_loc, 1, 1, desc_ev_loc, context%get_handle())
1245 :
1246 : ! Start block diagonalization of matrix
1247 :
1248 18 : q_loc = 0
1249 :
1250 1170 : DO q = start_sec_block, N
1251 1152 : q_loc = q_loc + 1
1252 148626 : DO p = 1, (start_sec_block - 1)
1253 :
1254 148608 : IF (ABS(A_loc(p, q_loc)) > thresh) THEN
1255 :
1256 117566 : tau = (eigval(q) - eigval(p))/(2.0_dp*A_loc(p, q_loc))
1257 :
1258 117566 : tan_theta = SIGN(1.0_dp, tau)/(ABS(tau) + SQRT(1.0_dp + tau*tau))
1259 :
1260 : ! Cos(theta)
1261 117566 : c = 1.0_dp/SQRT(1.0_dp + tan_theta*tan_theta)
1262 117566 : s = tan_theta*c
1263 :
1264 : ! Calculate eigenvectors: Q*J
1265 : ! c_ip = c*EV_loc(:,p) - s*EV_loc(:,q)
1266 : ! c_iq = s*EV_loc(:,p) + c*EV_loc(:,q)
1267 : ! EV(:,p) = c_ip
1268 : ! EV(:,q) = c_iq
1269 117566 : CALL dcopy(mynumrows, EV_loc(1, p), 1, c_ip(1), 1)
1270 117566 : CALL dscal(mynumrows, c, EV_loc(1, p), 1)
1271 117566 : CALL daxpy(mynumrows, -s, EV_loc(1, q), 1, EV_loc(1, p), 1)
1272 117566 : CALL dscal(mynumrows, c, EV_loc(1, q), 1)
1273 117566 : CALL daxpy(mynumrows, s, c_ip(1), 1, EV_loc(1, q), 1)
1274 :
1275 : END IF
1276 :
1277 : END DO
1278 : END DO
1279 :
1280 : ! Copy eigenvectors back to the original distribution
1281 18 : CALL pdgemr2d(N, N, EV_loc, 1, 1, desc_ev_loc, EV, 1, 1, descz, context%get_handle())
1282 :
1283 : ! Release work storage
1284 18 : DEALLOCATE (A_loc, EV_loc, c_ip)
1285 :
1286 18 : CALL ictxt_loc%gridexit()
1287 :
1288 : #else
1289 :
1290 : N = matrix%matrix_struct%nrow_global
1291 :
1292 : ALLOCATE (c_ip(N)) ! Local eigenvalue vector
1293 :
1294 : A => matrix%local_data ! Contains the Matrix to be worked on
1295 : EV => eigenvectors%local_data ! Contains the eigenvectors up to blocksize, rest is garbage
1296 :
1297 : ! Start matrix diagonalization
1298 :
1299 : tan_theta = 0.0_dp
1300 : tau = 0.0_dp
1301 :
1302 : DO q = start_sec_block, N
1303 : DO p = 1, (start_sec_block - 1)
1304 :
1305 : IF (ABS(A(p, q)) > thresh) THEN
1306 :
1307 : tau = (eigval(q) - eigval(p))/(2.0_dp*A(p, q))
1308 :
1309 : tan_theta = SIGN(1.0_dp, tau)/(ABS(tau) + SQRT(1.0_dp + tau*tau))
1310 :
1311 : ! Cos(theta)
1312 : c = 1.0_dp/SQRT(1.0_dp + tan_theta*tan_theta)
1313 : s = tan_theta*c
1314 :
1315 : ! Calculate eigenvectors: Q*J
1316 : ! c_ip = c*EV(:,p) - s*EV(:,q)
1317 : ! c_iq = s*EV(:,p) + c*EV(:,q)
1318 : ! EV(:,p) = c_ip
1319 : ! EV(:,q) = c_iq
1320 : CALL dcopy(N, EV(1, p), 1, c_ip(1), 1)
1321 : CALL dscal(N, c, EV(1, p), 1)
1322 : CALL daxpy(N, -s, EV(1, q), 1, EV(1, p), 1)
1323 : CALL dscal(N, c, EV(1, q), 1)
1324 : CALL daxpy(N, s, c_ip(1), 1, EV(1, q), 1)
1325 :
1326 : END IF
1327 :
1328 : END DO
1329 : END DO
1330 :
1331 : ! Release work storage
1332 :
1333 : DEALLOCATE (c_ip)
1334 :
1335 : #endif
1336 :
1337 18 : CALL timestop(handle)
1338 :
1339 90 : END SUBROUTINE cp_fm_block_jacobi
1340 :
1341 : ! **************************************************************************************************
1342 : !> \brief General Eigenvalue Problem AX = BXE
1343 : !> Single option version: Cholesky decomposition of B
1344 : !> \param amatrix ...
1345 : !> \param bmatrix ...
1346 : !> \param eigenvectors ...
1347 : !> \param eigenvalues ...
1348 : !> \param work ...
1349 : ! **************************************************************************************************
1350 296 : SUBROUTINE cp_fm_geeig(amatrix, bmatrix, eigenvectors, eigenvalues, work)
1351 :
1352 : TYPE(cp_fm_type), INTENT(IN) :: amatrix, bmatrix, eigenvectors
1353 : REAL(KIND=dp), DIMENSION(:) :: eigenvalues
1354 : TYPE(cp_fm_type), INTENT(IN) :: work
1355 :
1356 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_fm_geeig'
1357 :
1358 : INTEGER :: handle, nao, nmo
1359 :
1360 296 : CALL timeset(routineN, handle)
1361 :
1362 296 : CALL cp_fm_get_info(amatrix, nrow_global=nao)
1363 296 : nmo = SIZE(eigenvalues)
1364 :
1365 296 : IF (diag_type == FM_DIAG_TYPE_CUSOLVER .AND. nao >= 64) THEN
1366 : ! Use cuSolverMP generalized eigenvalue solver for large matrices
1367 0 : CALL cp_fm_general_cusolver(amatrix, bmatrix, eigenvectors, eigenvalues)
1368 : #if defined(__DLAF)
1369 : ELSE IF (diag_type == FM_DIAG_TYPE_DLAF .AND. amatrix%matrix_struct%nrow_global >= dlaf_neigvec_min) THEN
1370 : ! Use DLA-Future generalized eigenvalue solver for large matrices
1371 : CALL cp_fm_diag_gen_dlaf(amatrix, bmatrix, eigenvectors, eigenvalues)
1372 : #endif
1373 : ELSE
1374 : ! Cholesky decompose S=U(T)U
1375 296 : CALL cp_fm_cholesky_decompose(bmatrix)
1376 : ! Invert to get U^(-1)
1377 296 : CALL cp_fm_triangular_invert(bmatrix)
1378 : ! Reduce to get U^(-T) * H * U^(-1)
1379 296 : CALL cp_fm_triangular_multiply(bmatrix, amatrix, side="R")
1380 296 : CALL cp_fm_triangular_multiply(bmatrix, amatrix, transpose_tr=.TRUE.)
1381 : ! Diagonalize
1382 : CALL choose_eigv_solver(matrix=amatrix, eigenvectors=work, &
1383 296 : eigenvalues=eigenvalues)
1384 : ! Restore vectors C = U^(-1) * C*
1385 296 : CALL cp_fm_triangular_multiply(bmatrix, work)
1386 296 : CALL cp_fm_to_fm(work, eigenvectors, nmo)
1387 : END IF
1388 :
1389 296 : CALL timestop(handle)
1390 :
1391 296 : END SUBROUTINE cp_fm_geeig
1392 :
1393 : ! **************************************************************************************************
1394 : !> \brief General Eigenvalue Problem AX = BXE
1395 : !> Use canonical diagonalization : U*s**(-1/2)
1396 : !> \param amatrix ...
1397 : !> \param bmatrix ...
1398 : !> \param eigenvectors ...
1399 : !> \param eigenvalues ...
1400 : !> \param work ...
1401 : !> \param epseig ...
1402 : ! **************************************************************************************************
1403 66 : SUBROUTINE cp_fm_geeig_canon(amatrix, bmatrix, eigenvectors, eigenvalues, work, epseig)
1404 :
1405 : TYPE(cp_fm_type), INTENT(IN) :: amatrix, bmatrix, eigenvectors
1406 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
1407 : TYPE(cp_fm_type), INTENT(IN) :: work
1408 : REAL(KIND=dp), INTENT(IN) :: epseig
1409 :
1410 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_fm_geeig_canon'
1411 :
1412 : INTEGER :: handle, i, icol, irow, nao, nc, ncol, &
1413 : nmo, nx
1414 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: evals
1415 :
1416 66 : CALL timeset(routineN, handle)
1417 :
1418 : ! Test sizees
1419 66 : CALL cp_fm_get_info(amatrix, nrow_global=nao)
1420 66 : nmo = SIZE(eigenvalues)
1421 198 : ALLOCATE (evals(nao))
1422 :
1423 : ! Diagonalize -S matrix, this way the NULL space is at the end of the spectrum
1424 66 : CALL cp_fm_scale(-1.0_dp, bmatrix)
1425 66 : CALL choose_eigv_solver(matrix=bmatrix, eigenvectors=work, eigenvalues=evals)
1426 4720 : evals(:) = -evals(:)
1427 66 : nc = nao
1428 4428 : DO i = 1, nao
1429 4428 : IF (evals(i) < epseig) THEN
1430 40 : nc = i - 1
1431 40 : EXIT
1432 : END IF
1433 : END DO
1434 66 : CPASSERT(nc /= 0)
1435 :
1436 66 : IF (nc /= nao) THEN
1437 40 : IF (nc < nmo) THEN
1438 : ! Copy NULL space definition to last vectors of eigenvectors (if needed)
1439 0 : ncol = nmo - nc
1440 0 : CALL cp_fm_to_fm(work, eigenvectors, ncol, nc + 1, nc + 1)
1441 : END IF
1442 : ! Set NULL space in eigenvector matrix of S to zero
1443 332 : DO icol = nc + 1, nao
1444 36172 : DO irow = 1, nao
1445 36132 : CALL cp_fm_set_element(work, irow, icol, 0.0_dp)
1446 : END DO
1447 : END DO
1448 : ! Set small eigenvalues to a dummy save value
1449 332 : evals(nc + 1:nao) = 1.0_dp
1450 : END IF
1451 : ! Calculate U*s**(-1/2)
1452 4720 : evals(:) = 1.0_dp/SQRT(evals(:))
1453 66 : CALL cp_fm_column_scale(work, evals)
1454 : ! Reduce to get U^(-T) * H * U^(-1)
1455 66 : CALL cp_fm_gemm("T", "N", nao, nao, nao, 1.0_dp, work, amatrix, 0.0_dp, bmatrix)
1456 66 : CALL cp_fm_gemm("N", "N", nao, nao, nao, 1.0_dp, bmatrix, work, 0.0_dp, amatrix)
1457 66 : IF (nc /= nao) THEN
1458 : ! set diagonal values to save large value
1459 332 : DO icol = nc + 1, nao
1460 332 : CALL cp_fm_set_element(amatrix, icol, icol, 10000.0_dp)
1461 : END DO
1462 : END IF
1463 : ! Diagonalize
1464 66 : CALL choose_eigv_solver(matrix=amatrix, eigenvectors=bmatrix, eigenvalues=eigenvalues)
1465 66 : nx = MIN(nc, nmo)
1466 : ! Restore vectors C = U^(-1) * C*
1467 66 : CALL cp_fm_gemm("N", "N", nao, nx, nc, 1.0_dp, work, bmatrix, 0.0_dp, eigenvectors)
1468 :
1469 66 : DEALLOCATE (evals)
1470 :
1471 66 : CALL timestop(handle)
1472 :
1473 66 : END SUBROUTINE cp_fm_geeig_canon
1474 :
1475 : END MODULE cp_fm_diag
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