Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 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 : ! **************************************************************************************************
17 : MODULE 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_type
24 : USE cp_dbcsr_api, ONLY: dbcsr_get_info,&
25 : dbcsr_type
26 : USE cp_dbcsr_operations, ONLY: copy_cfm_to_dbcsr,&
27 : copy_dbcsr_to_cfm,&
28 : 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 :
56 : CONTAINS
57 :
58 : ! **************************************************************************************************
59 : !> \brief ...
60 : !> \param matrix ...
61 : !> \param eigenvectors ...
62 : !> \param eigenvalues ...
63 : !> \param para_env ...
64 : !> \param blacs_env ...
65 : ! **************************************************************************************************
66 45091 : 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 thightly 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 45091 : CALL timeset(routineN, handle)
85 :
86 45091 : NULLIFY (fm_struct)
87 45091 : 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 45091 : ncol_global=nfullrows_total, para_env=para_env)
91 45091 : CALL cp_fm_create(fm_matrix, fm_struct, name="fm_matrix")
92 45091 : CALL cp_fm_create(fm_eigenvectors, fm_struct, name="fm_eigenvectors")
93 45091 : CALL cp_fm_struct_release(fm_struct)
94 :
95 45091 : CALL copy_dbcsr_to_fm(matrix, fm_matrix)
96 :
97 45091 : CALL choose_eigv_solver(fm_matrix, fm_eigenvectors, eigenvalues)
98 :
99 45091 : CALL copy_fm_to_dbcsr(fm_eigenvectors, eigenvectors)
100 :
101 45091 : CALL cp_fm_release(fm_matrix)
102 45091 : CALL cp_fm_release(fm_eigenvectors)
103 :
104 45091 : CALL timestop(handle)
105 :
106 45091 : 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 0 : 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 0 : CALL timeset(routineN, handle)
144 :
145 : ! by default all
146 0 : CALL dbcsr_get_info(matrix, nfullrows_total=n)
147 0 : neig_local = n
148 0 : IF (PRESENT(neig)) neig_local = neig
149 0 : IF (neig_local == 0) RETURN
150 :
151 0 : NULLIFY (fm_struct)
152 : CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=n, &
153 0 : ncol_global=n, para_env=para_env)
154 0 : CALL cp_fm_create(fm_matrix, fm_struct, name="fm_matrix")
155 :
156 0 : CALL copy_dbcsr_to_fm(matrix, fm_matrix)
157 :
158 0 : IF (PRESENT(eigenvectors)) THEN
159 0 : CALL cp_fm_create(fm_eigenvectors, fm_struct, name="fm_eigenvectors")
160 0 : CALL cp_fm_syevx(fm_matrix, fm_eigenvectors, eigenvalues, neig, work_syevx)
161 0 : CALL copy_fm_to_dbcsr(fm_eigenvectors, eigenvectors)
162 0 : CALL cp_fm_release(fm_eigenvectors)
163 : ELSE
164 0 : CALL cp_fm_syevx(fm_matrix, eigenvalues=eigenvalues, neig=neig, work_syevx=work_syevx)
165 : END IF
166 :
167 0 : CALL cp_fm_struct_release(fm_struct)
168 0 : CALL cp_fm_release(fm_matrix)
169 :
170 0 : CALL timestop(handle)
171 :
172 0 : END SUBROUTINE cp_dbcsr_syevx
173 :
174 : ! **************************************************************************************************
175 : !> \brief ...
176 : !> \param matrix ...
177 : !> \param eigenvectors ...
178 : !> \param eigenvalues ...
179 : !> \param para_env ...
180 : !> \param blacs_env ...
181 : ! **************************************************************************************************
182 2538 : SUBROUTINE cp_dbcsr_heevd(matrix, eigenvectors, eigenvalues, para_env, blacs_env)
183 :
184 : TYPE(dbcsr_type) :: matrix
185 : TYPE(dbcsr_type), OPTIONAL, POINTER :: eigenvectors
186 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
187 : TYPE(mp_para_env_type), POINTER :: para_env
188 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
189 :
190 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_dbcsr_heevd'
191 :
192 : INTEGER :: handle, nfullrows_total
193 : TYPE(cp_cfm_type) :: fm_eigenvectors, fm_matrix
194 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
195 :
196 2538 : CALL timeset(routineN, handle)
197 :
198 2538 : NULLIFY (fm_struct)
199 2538 : CALL dbcsr_get_info(matrix, nfullrows_total=nfullrows_total)
200 :
201 : CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=nfullrows_total, &
202 2538 : ncol_global=nfullrows_total, para_env=para_env)
203 2538 : CALL cp_cfm_create(fm_matrix, fm_struct, name="fm_matrix")
204 2538 : CALL cp_cfm_create(fm_eigenvectors, fm_struct, name="fm_eigenvectors")
205 2538 : CALL cp_fm_struct_release(fm_struct)
206 :
207 2538 : CALL copy_dbcsr_to_cfm(matrix, fm_matrix)
208 :
209 2538 : CALL cp_cfm_heevd(fm_matrix, fm_eigenvectors, eigenvalues)
210 :
211 2538 : CALL copy_cfm_to_dbcsr(fm_eigenvectors, eigenvectors)
212 :
213 2538 : CALL cp_cfm_release(fm_matrix)
214 2538 : CALL cp_cfm_release(fm_eigenvectors)
215 :
216 2538 : CALL timestop(handle)
217 :
218 2538 : END SUBROUTINE cp_dbcsr_heevd
219 :
220 : ! **************************************************************************************************
221 : !> \brief ...
222 : !> \param matrix ...
223 : !> \param exponent ...
224 : !> \param threshold ...
225 : !> \param n_dependent ...
226 : !> \param para_env ...
227 : !> \param blacs_env ...
228 : !> \param verbose ...
229 : !> \param eigenvectors ...
230 : !> \param eigenvalues ...
231 : ! **************************************************************************************************
232 410 : SUBROUTINE cp_dbcsr_power(matrix, exponent, threshold, n_dependent, para_env, blacs_env, verbose, eigenvectors, eigenvalues)
233 : TYPE(dbcsr_type), INTENT(INOUT) :: matrix
234 : REAL(dp), INTENT(IN) :: exponent, threshold
235 : INTEGER, INTENT(OUT) :: n_dependent
236 : TYPE(mp_para_env_type), POINTER :: para_env
237 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
238 : LOGICAL, INTENT(IN), OPTIONAL :: verbose
239 : TYPE(dbcsr_type), INTENT(INOUT), OPTIONAL :: eigenvectors
240 : REAL(KIND=dp), DIMENSION(2), INTENT(OUT), OPTIONAL :: eigenvalues
241 :
242 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_dbcsr_power'
243 :
244 : INTEGER :: handle, nfullrows_total
245 : REAL(KIND=dp), DIMENSION(2) :: eigenvalues_prv
246 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
247 : TYPE(cp_fm_type) :: fm_eigenvectors, fm_matrix
248 :
249 82 : CALL timeset(routineN, handle)
250 :
251 82 : NULLIFY (fm_struct)
252 82 : CALL dbcsr_get_info(matrix, nfullrows_total=nfullrows_total)
253 :
254 : CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=nfullrows_total, &
255 82 : ncol_global=nfullrows_total, para_env=para_env)
256 82 : CALL cp_fm_create(fm_matrix, fm_struct, name="fm_matrix")
257 82 : CALL cp_fm_create(fm_eigenvectors, fm_struct, name="fm_eigenvectors")
258 82 : CALL cp_fm_struct_release(fm_struct)
259 :
260 82 : CALL copy_dbcsr_to_fm(matrix, fm_matrix)
261 :
262 82 : CALL cp_fm_power(fm_matrix, fm_eigenvectors, exponent, threshold, n_dependent, verbose, eigenvalues_prv)
263 :
264 82 : CALL copy_fm_to_dbcsr(fm_matrix, matrix)
265 82 : CALL cp_fm_release(fm_matrix)
266 :
267 82 : IF (PRESENT(eigenvalues)) eigenvalues(:) = eigenvalues_prv
268 82 : IF (PRESENT(eigenvectors)) CALL copy_fm_to_dbcsr(fm_eigenvectors, eigenvectors)
269 :
270 82 : CALL cp_fm_release(fm_eigenvectors)
271 :
272 82 : CALL timestop(handle)
273 :
274 82 : END SUBROUTINE
275 :
276 : END MODULE cp_dbcsr_diag
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