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cp_dbcsr_diag.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Interface to (sca)lapack for the Cholesky based procedures
10!> \author VW
11!> \date 2009-11-09
12!> \version 0.8
13!>
14!> <b>Modification history:</b>
15!> - Created 2009-11-09
16! **************************************************************************************************
17MODULE cp_dbcsr_diag
18
19 USE cp_blacs_env, ONLY: cp_blacs_env_type
20 USE cp_cfm_diag, ONLY: cp_cfm_heevd
21 USE cp_cfm_types, ONLY: cp_cfm_create,&
22 cp_cfm_release,&
23 cp_cfm_to_fm,&
24 cp_cfm_type,&
25 cp_fm_to_cfm
26 USE cp_dbcsr_api, ONLY: dbcsr_get_info,&
27 dbcsr_type
28 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
29 copy_fm_to_dbcsr
30 USE cp_fm_diag, ONLY: choose_eigv_solver,&
31 cp_fm_power,&
32 cp_fm_syevx
33 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
34 cp_fm_struct_release,&
35 cp_fm_struct_type
36 USE cp_fm_types, ONLY: cp_fm_create,&
37 cp_fm_release,&
38 cp_fm_type
39 USE kinds, ONLY: dp
40 USE message_passing, ONLY: mp_para_env_type
41#include "base/base_uses.f90"
42
43 IMPLICIT NONE
44
45 PRIVATE
46
47 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_dbcsr_diag'
48
49 ! Public subroutines
50
51 PUBLIC :: cp_dbcsr_syevd, &
52 cp_dbcsr_syevx, &
53 cp_dbcsr_heevd, &
54 cp_dbcsr_power
55
56CONTAINS
57
58! **************************************************************************************************
59!> \brief ...
60!> \param matrix ...
61!> \param eigenvectors ...
62!> \param eigenvalues ...
63!> \param para_env ...
64!> \param blacs_env ...
65! **************************************************************************************************
66 SUBROUTINE cp_dbcsr_syevd(matrix, eigenvectors, eigenvalues, para_env, blacs_env)
67
68 ! Computes all eigenvalues and vectors of a real symmetric matrix
69 ! should be quite a bit faster than syevx for that case
70 ! especially in parallel with tightly clustered evals
71 ! needs more workspace in the worst case, but much better distributed
72
73 TYPE(dbcsr_type) :: matrix, eigenvectors
74 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
75 TYPE(mp_para_env_type), POINTER :: para_env
76 TYPE(cp_blacs_env_type), POINTER :: blacs_env
77
78 CHARACTER(len=*), PARAMETER :: routinen = 'cp_dbcsr_syevd'
79
80 INTEGER :: handle, nfullrows_total
81 TYPE(cp_fm_struct_type), POINTER :: fm_struct
82 TYPE(cp_fm_type) :: fm_eigenvectors, fm_matrix
83
84 CALL timeset(routinen, handle)
85
86 NULLIFY (fm_struct)
87 CALL dbcsr_get_info(matrix, nfullrows_total=nfullrows_total)
88
89 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=nfullrows_total, &
90 ncol_global=nfullrows_total, para_env=para_env)
91 CALL cp_fm_create(fm_matrix, fm_struct, name="fm_matrix")
92 CALL cp_fm_create(fm_eigenvectors, fm_struct, name="fm_eigenvectors")
93 CALL cp_fm_struct_release(fm_struct)
94
95 CALL copy_dbcsr_to_fm(matrix, fm_matrix)
96
97 CALL choose_eigv_solver(fm_matrix, fm_eigenvectors, eigenvalues)
98
99 CALL copy_fm_to_dbcsr(fm_eigenvectors, eigenvectors)
100
101 CALL cp_fm_release(fm_matrix)
102 CALL cp_fm_release(fm_eigenvectors)
103
104 CALL timestop(handle)
105
106 END SUBROUTINE cp_dbcsr_syevd
107
108! **************************************************************************************************
109!> \brief compute eigenvalues and optionally eigenvectors of a real symmetric matrix using scalapack.
110!> If eigenvectors are required this routine will replicate a full matrix on each CPU...
111!> if more than a handful of vectors are needed, use cp_dbcsr_syevd instead
112!> \param matrix ...
113!> \param eigenvectors ...
114!> \param eigenvalues ...
115!> \param neig ...
116!> \param work_syevx ...
117!> \param para_env ...
118!> \param blacs_env ...
119!> \par matrix is supposed to be in upper triangular form, and overwritten by this routine
120!> neig is the number of vectors needed (default all)
121!> work_syevx evec calculation only, is the fraction of the working buffer allowed (1.0 use full buffer)
122!> reducing this saves time, but might cause the routine to fail
123! **************************************************************************************************
124 SUBROUTINE cp_dbcsr_syevx(matrix, eigenvectors, eigenvalues, neig, work_syevx, &
125 para_env, blacs_env)
126
127 ! Diagonalise the symmetric n by n matrix using the LAPACK library.
128
129 TYPE(dbcsr_type), POINTER :: matrix
130 TYPE(dbcsr_type), OPTIONAL, POINTER :: eigenvectors
131 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
132 INTEGER, INTENT(IN), OPTIONAL :: neig
133 REAL(kind=dp), INTENT(IN), OPTIONAL :: work_syevx
134 TYPE(mp_para_env_type), POINTER :: para_env
135 TYPE(cp_blacs_env_type), POINTER :: blacs_env
136
137 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_dbcsr_syevx'
138
139 INTEGER :: handle, n, neig_local
140 TYPE(cp_fm_struct_type), POINTER :: fm_struct
141 TYPE(cp_fm_type) :: fm_eigenvectors, fm_matrix
142
143 CALL timeset(routinen, handle)
144
145 ! by default all
146 CALL dbcsr_get_info(matrix, nfullrows_total=n)
147 neig_local = n
148 IF (PRESENT(neig)) neig_local = neig
149 IF (neig_local == 0) RETURN
150
151 NULLIFY (fm_struct)
152 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=n, &
153 ncol_global=n, para_env=para_env)
154 CALL cp_fm_create(fm_matrix, fm_struct, name="fm_matrix")
155
156 CALL copy_dbcsr_to_fm(matrix, fm_matrix)
157
158 IF (PRESENT(eigenvectors)) THEN
159 CALL cp_fm_create(fm_eigenvectors, fm_struct, name="fm_eigenvectors")
160 CALL cp_fm_syevx(fm_matrix, fm_eigenvectors, eigenvalues, neig, work_syevx)
161 CALL copy_fm_to_dbcsr(fm_eigenvectors, eigenvectors)
162 CALL cp_fm_release(fm_eigenvectors)
163 ELSE
164 CALL cp_fm_syevx(fm_matrix, eigenvalues=eigenvalues, neig=neig, work_syevx=work_syevx)
165 END IF
166
167 CALL cp_fm_struct_release(fm_struct)
168 CALL cp_fm_release(fm_matrix)
169
170 CALL timestop(handle)
171
172 END SUBROUTINE cp_dbcsr_syevx
173
174! **************************************************************************************************
175!> \brief ...
176!> \param matrix_re ...
177!> \param matrix_im ...
178!> \param eigenvectors_re ...
179!> \param eigenvectors_im ...
180!> \param eigenvalues ...
181!> \param para_env ...
182!> \param blacs_env ...
183! **************************************************************************************************
184 SUBROUTINE cp_dbcsr_heevd(matrix_re, matrix_im, eigenvectors_re, eigenvectors_im, &
185 eigenvalues, para_env, blacs_env)
186
187 TYPE(dbcsr_type), OPTIONAL :: matrix_re, matrix_im, eigenvectors_re, &
188 eigenvectors_im
189 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
190 TYPE(mp_para_env_type), POINTER :: para_env
191 TYPE(cp_blacs_env_type), POINTER :: blacs_env
192
193 CHARACTER(len=*), PARAMETER :: routinen = 'cp_dbcsr_heevd'
194
195 INTEGER :: handle, nfullrows_total
196 TYPE(cp_cfm_type) :: cfm_eigenvectors, cfm_matrix
197 TYPE(cp_fm_struct_type), POINTER :: fm_struct
198 TYPE(cp_fm_type) :: fm_eigenvectors_im, fm_eigenvectors_re, &
199 fm_matrix_im, fm_matrix_re
200
201 CALL timeset(routinen, handle)
202
203 ! Create full matrix structure.
204 NULLIFY (fm_struct)
205 IF (PRESENT(matrix_re)) THEN
206 CALL dbcsr_get_info(matrix_re, nfullrows_total=nfullrows_total)
207 ELSE IF (PRESENT(matrix_im)) THEN
208 CALL dbcsr_get_info(matrix_im, nfullrows_total=nfullrows_total)
209 ELSE
210 cpabort("Neither matrix_re nor matrix_im are present.")
211 END IF
212 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=nfullrows_total, &
213 ncol_global=nfullrows_total, para_env=para_env)
214
215 ! Create full real matrices.
216 IF (PRESENT(matrix_re)) THEN
217 CALL cp_fm_create(fm_matrix_re, fm_struct, name="fm_matrix_re")
218 CALL copy_dbcsr_to_fm(matrix_re, fm_matrix_re)
219 END IF
220 IF (PRESENT(matrix_im)) THEN
221 CALL cp_fm_create(fm_matrix_im, fm_struct, name="fm_matrix_im")
222 CALL copy_dbcsr_to_fm(matrix_im, fm_matrix_im)
223 END IF
224
225 ! Combine the two real matrices into a complex matrix.
226 CALL cp_cfm_create(cfm_matrix, fm_struct, name="cfm_matrix")
227 IF (PRESENT(matrix_re) .AND. PRESENT(matrix_im)) THEN
228 CALL cp_fm_to_cfm(msourcer=fm_matrix_re, msourcei=fm_matrix_im, mtarget=cfm_matrix)
229 ELSE IF (PRESENT(matrix_re) .AND. .NOT. PRESENT(matrix_im)) THEN
230 CALL cp_fm_to_cfm(msourcer=fm_matrix_re, mtarget=cfm_matrix)
231 ELSE IF (.NOT. PRESENT(matrix_re) .AND. PRESENT(matrix_im)) THEN
232 CALL cp_fm_to_cfm(msourcei=fm_matrix_im, mtarget=cfm_matrix)
233 ELSE
234 cpabort("Neither matrix_re nor matrix_im are present.")
235 END IF
236 IF (PRESENT(matrix_re)) CALL cp_fm_release(fm_matrix_re)
237 IF (PRESENT(matrix_im)) CALL cp_fm_release(fm_matrix_im)
238
239 ! Diagnonalize the full complex matrix.
240 CALL cp_cfm_create(cfm_eigenvectors, fm_struct, name="cfm_eigenvectors")
241 CALL cp_cfm_heevd(cfm_matrix, cfm_eigenvectors, eigenvalues)
242 CALL cp_cfm_release(cfm_matrix)
243
244 ! Copy the complex eigenvectors back into two real DBCSR matrices.
245 IF (PRESENT(eigenvectors_re)) THEN
246 CALL cp_fm_create(fm_eigenvectors_re, fm_struct, name="fm_eigenvectors_re")
247 CALL cp_cfm_to_fm(msource=cfm_eigenvectors, mtargetr=fm_eigenvectors_re)
248 CALL copy_fm_to_dbcsr(fm_eigenvectors_re, eigenvectors_re)
249 CALL cp_fm_release(fm_eigenvectors_re)
250 END IF
251 IF (PRESENT(eigenvectors_im)) THEN
252 CALL cp_fm_create(fm_eigenvectors_im, fm_struct, name="fm_eigenvectors_im")
253 CALL cp_cfm_to_fm(msource=cfm_eigenvectors, mtargeti=fm_eigenvectors_im)
254 CALL copy_fm_to_dbcsr(fm_eigenvectors_im, eigenvectors_im)
255 CALL cp_fm_release(fm_eigenvectors_im)
256 END IF
257
258 ! Clean up.
259 CALL cp_cfm_release(cfm_eigenvectors)
260 CALL cp_fm_struct_release(fm_struct)
261
262 CALL timestop(handle)
263
264 END SUBROUTINE cp_dbcsr_heevd
265
266! **************************************************************************************************
267!> \brief ...
268!> \param matrix ...
269!> \param exponent ...
270!> \param threshold ...
271!> \param n_dependent ...
272!> \param para_env ...
273!> \param blacs_env ...
274!> \param verbose ...
275!> \param eigenvectors ...
276!> \param eigenvalues ...
277! **************************************************************************************************
278 SUBROUTINE cp_dbcsr_power(matrix, exponent, threshold, n_dependent, para_env, blacs_env, verbose, eigenvectors, eigenvalues)
279 TYPE(dbcsr_type), INTENT(INOUT) :: matrix
280 REAL(dp), INTENT(IN) :: exponent, threshold
281 INTEGER, INTENT(OUT) :: n_dependent
282 TYPE(mp_para_env_type), POINTER :: para_env
283 TYPE(cp_blacs_env_type), POINTER :: blacs_env
284 LOGICAL, INTENT(IN), OPTIONAL :: verbose
285 TYPE(dbcsr_type), INTENT(INOUT), OPTIONAL :: eigenvectors
286 REAL(kind=dp), DIMENSION(2), INTENT(OUT), OPTIONAL :: eigenvalues
287
288 CHARACTER(len=*), PARAMETER :: routinen = 'cp_dbcsr_power'
289
290 INTEGER :: handle, nfullrows_total
291 REAL(kind=dp), DIMENSION(2) :: eigenvalues_prv
292 TYPE(cp_fm_struct_type), POINTER :: fm_struct
293 TYPE(cp_fm_type) :: fm_eigenvectors, fm_matrix
294
295 CALL timeset(routinen, handle)
296
297 NULLIFY (fm_struct)
298 CALL dbcsr_get_info(matrix, nfullrows_total=nfullrows_total)
299
300 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=nfullrows_total, &
301 ncol_global=nfullrows_total, para_env=para_env)
302 CALL cp_fm_create(fm_matrix, fm_struct, name="fm_matrix")
303 CALL cp_fm_create(fm_eigenvectors, fm_struct, name="fm_eigenvectors")
304 CALL cp_fm_struct_release(fm_struct)
305
306 CALL copy_dbcsr_to_fm(matrix, fm_matrix)
307
308 CALL cp_fm_power(fm_matrix, fm_eigenvectors, exponent, threshold, n_dependent, verbose, eigenvalues_prv)
309
310 CALL copy_fm_to_dbcsr(fm_matrix, matrix)
311 CALL cp_fm_release(fm_matrix)
312
313 IF (PRESENT(eigenvalues)) eigenvalues(:) = eigenvalues_prv
314 IF (PRESENT(eigenvectors)) CALL copy_fm_to_dbcsr(fm_eigenvectors, eigenvectors)
315
316 CALL cp_fm_release(fm_eigenvectors)
317
318 CALL timestop(handle)
319
320 END SUBROUTINE
321
322END MODULE cp_dbcsr_diag
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_cfm_diag
used for collecting diagonalization schemes available for cp_cfm_type
Definition cp_cfm_diag.F:14
cp_cfm_diag::cp_cfm_heevd
subroutine, public cp_cfm_heevd(matrix, eigenvectors, eigenvalues)
Perform a diagonalisation of a complex matrix.
Definition cp_cfm_diag.F:58
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:121
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:155
cp_cfm_types::cp_fm_to_cfm
subroutine, public cp_fm_to_cfm(msourcer, msourcei, mtarget)
Construct a complex full matrix by taking its real and imaginary parts from two separate real-value f...
Definition cp_cfm_types.F:813
cp_cfm_types::cp_cfm_to_fm
subroutine, public cp_cfm_to_fm(msource, mtargetr, mtargeti)
Copy real and imaginary parts of a complex full matrix into separate real-value full matrices.
Definition cp_cfm_types.F:761
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:794
cp_dbcsr_diag
Interface to (sca)lapack for the Cholesky based procedures.
Definition cp_dbcsr_diag.F:17
cp_dbcsr_diag::cp_dbcsr_syevx
subroutine, public cp_dbcsr_syevx(matrix, eigenvectors, eigenvalues, neig, work_syevx, para_env, blacs_env)
compute eigenvalues and optionally eigenvectors of a real symmetric matrix using scalapack....
Definition cp_dbcsr_diag.F:126
cp_dbcsr_diag::cp_dbcsr_heevd
subroutine, public cp_dbcsr_heevd(matrix_re, matrix_im, eigenvectors_re, eigenvectors_im, eigenvalues, para_env, blacs_env)
...
Definition cp_dbcsr_diag.F:186
cp_dbcsr_diag::cp_dbcsr_syevd
subroutine, public cp_dbcsr_syevd(matrix, eigenvectors, eigenvalues, para_env, blacs_env)
...
Definition cp_dbcsr_diag.F:67
cp_dbcsr_diag::cp_dbcsr_power
subroutine, public cp_dbcsr_power(matrix, exponent, threshold, n_dependent, para_env, blacs_env, verbose, eigenvectors, eigenvalues)
...
Definition cp_dbcsr_diag.F:279
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
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_power
subroutine, public cp_fm_power(matrix, work, exponent, threshold, n_dependent, verbose, eigvals)
...
Definition cp_fm_diag.F:1038
cp_fm_diag::choose_eigv_solver
subroutine, public choose_eigv_solver(matrix, eigenvectors, eigenvalues, info)
Choose the Eigensolver depending on which library is available ELPA seems to be unstable for small sy...
Definition cp_fm_diag.F:229
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_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_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
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
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_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:68
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
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
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763