Line data Source code
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 Common routines for PAO parametrizations.
10 : !> \author Ole Schuett
11 : ! **************************************************************************************************
12 : MODULE pao_param_methods
13 : USE cp_control_types, ONLY: dft_control_type
14 : USE cp_dbcsr_api, ONLY: &
15 : dbcsr_add, dbcsr_complete_redistribute, dbcsr_create, dbcsr_get_block_p, dbcsr_get_info, &
16 : dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
17 : dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_release, &
18 : dbcsr_scale, dbcsr_type
19 : USE cp_dbcsr_contrib, ONLY: dbcsr_reserve_diag_blocks
20 : USE cp_log_handling, ONLY: cp_to_string
21 : USE dm_ls_scf_qs, ONLY: matrix_decluster
22 : USE dm_ls_scf_types, ONLY: ls_mstruct_type,&
23 : ls_scf_env_type
24 : USE kinds, ONLY: dp
25 : USE message_passing, ONLY: mp_comm_type
26 : USE pao_types, ONLY: pao_env_type
27 : USE qs_environment_types, ONLY: get_qs_env,&
28 : qs_environment_type
29 : USE qs_rho_types, ONLY: qs_rho_get,&
30 : qs_rho_type
31 : #include "./base/base_uses.f90"
32 :
33 : IMPLICIT NONE
34 :
35 : PRIVATE
36 :
37 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pao_param_methods'
38 :
39 : PUBLIC :: pao_calc_grad_lnv_wrt_U, pao_calc_AB_from_U, pao_calc_grad_lnv_wrt_AB
40 :
41 : CONTAINS
42 :
43 : ! **************************************************************************************************
44 : !> \brief Helper routine, calculates partial derivative dE/dU
45 : !> \param qs_env ...
46 : !> \param ls_scf_env ...
47 : !> \param matrix_M_diag the derivate wrt U, matrix uses pao%diag_distribution
48 : ! **************************************************************************************************
49 2426 : SUBROUTINE pao_calc_grad_lnv_wrt_U(qs_env, ls_scf_env, matrix_M_diag)
50 : TYPE(qs_environment_type), POINTER :: qs_env
51 : TYPE(ls_scf_env_type), TARGET :: ls_scf_env
52 : TYPE(dbcsr_type) :: matrix_M_diag
53 :
54 : CHARACTER(len=*), PARAMETER :: routineN = 'pao_calc_grad_lnv_wrt_U'
55 :
56 : INTEGER :: handle
57 : REAL(KIND=dp) :: filter_eps
58 2426 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
59 : TYPE(dbcsr_type) :: matrix_M, matrix_Ma, matrix_Mb, matrix_NM
60 : TYPE(ls_mstruct_type), POINTER :: ls_mstruct
61 : TYPE(pao_env_type), POINTER :: pao
62 :
63 2426 : CALL timeset(routineN, handle)
64 :
65 2426 : ls_mstruct => ls_scf_env%ls_mstruct
66 2426 : pao => ls_scf_env%pao_env
67 2426 : filter_eps = ls_scf_env%eps_filter
68 2426 : CALL get_qs_env(qs_env, matrix_s=matrix_s)
69 :
70 2426 : CALL pao_calc_grad_lnv_wrt_AB(qs_env, ls_scf_env, matrix_Ma, matrix_Mb)
71 :
72 : ! Calculation uses distr. of matrix_s, afterwards we redistribute to pao%diag_distribution.
73 2426 : CALL dbcsr_create(matrix_M, template=matrix_s(1)%matrix, matrix_type="N")
74 2426 : CALL dbcsr_reserve_diag_blocks(matrix_M)
75 :
76 2426 : CALL dbcsr_create(matrix_NM, template=ls_mstruct%matrix_A, matrix_type="N")
77 :
78 : CALL dbcsr_multiply("N", "N", 1.0_dp, pao%matrix_N_inv, matrix_Ma, &
79 2426 : 1.0_dp, matrix_NM, filter_eps=filter_eps)
80 :
81 : CALL dbcsr_multiply("N", "N", 1.0_dp, pao%matrix_N, matrix_Mb, &
82 2426 : 1.0_dp, matrix_NM, filter_eps=filter_eps)
83 :
84 : CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_NM, pao%matrix_Y, &
85 2426 : 1.0_dp, matrix_M, filter_eps=filter_eps)
86 :
87 : !---------------------------------------------------------------------------
88 : ! redistribute using pao%diag_distribution
89 : CALL dbcsr_create(matrix_M_diag, &
90 : name="PAO matrix_M", &
91 : matrix_type="N", &
92 : dist=pao%diag_distribution, &
93 2426 : template=matrix_s(1)%matrix)
94 2426 : CALL dbcsr_reserve_diag_blocks(matrix_M_diag)
95 2426 : CALL dbcsr_complete_redistribute(matrix_M, matrix_M_diag)
96 :
97 : !---------------------------------------------------------------------------
98 : ! cleanup:
99 2426 : CALL dbcsr_release(matrix_M)
100 2426 : CALL dbcsr_release(matrix_Ma)
101 2426 : CALL dbcsr_release(matrix_Mb)
102 2426 : CALL dbcsr_release(matrix_NM)
103 :
104 2426 : CALL timestop(handle)
105 2426 : END SUBROUTINE pao_calc_grad_lnv_wrt_U
106 :
107 : ! **************************************************************************************************
108 : !> \brief Takes current matrix_X and calculates the matrices A and B.
109 : !> \param pao ...
110 : !> \param qs_env ...
111 : !> \param ls_scf_env ...
112 : !> \param matrix_U_diag ...
113 : ! **************************************************************************************************
114 13050 : SUBROUTINE pao_calc_AB_from_U(pao, qs_env, ls_scf_env, matrix_U_diag)
115 : TYPE(pao_env_type), POINTER :: pao
116 : TYPE(qs_environment_type), POINTER :: qs_env
117 : TYPE(ls_scf_env_type), TARGET :: ls_scf_env
118 : TYPE(dbcsr_type) :: matrix_U_diag
119 :
120 : CHARACTER(len=*), PARAMETER :: routineN = 'pao_calc_AB_from_U'
121 :
122 : INTEGER :: acol, arow, handle, iatom
123 : LOGICAL :: found
124 13050 : REAL(dp), DIMENSION(:, :), POINTER :: block_A, block_B, block_N, block_N_inv, &
125 13050 : block_U, block_Y
126 : TYPE(dbcsr_iterator_type) :: iter
127 13050 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
128 : TYPE(dbcsr_type) :: matrix_U
129 : TYPE(ls_mstruct_type), POINTER :: ls_mstruct
130 :
131 13050 : CALL timeset(routineN, handle)
132 13050 : CALL get_qs_env(qs_env, matrix_s=matrix_s)
133 13050 : ls_mstruct => ls_scf_env%ls_mstruct
134 :
135 : ! --------------------------------------------------------------------------------------------
136 : ! sanity check matrix U
137 13050 : CALL pao_assert_unitary(pao, matrix_U_diag)
138 :
139 : ! --------------------------------------------------------------------------------------------
140 : ! redistribute matrix_U_diag from diag_distribution to distribution of matrix_s
141 13050 : CALL get_qs_env(qs_env, matrix_s=matrix_s)
142 13050 : CALL dbcsr_create(matrix_U, matrix_type="N", template=matrix_s(1)%matrix)
143 13050 : CALL dbcsr_reserve_diag_blocks(matrix_U)
144 13050 : CALL dbcsr_complete_redistribute(matrix_U_diag, matrix_U)
145 :
146 : ! --------------------------------------------------------------------------------------------
147 : ! calculate matrix A and B from matrix U
148 : ! Multiplying diagonal matrices is a local operation.
149 : ! To take advantage of this we're using an iterator instead of calling dbcsr_multiply().
150 : !$OMP PARALLEL DEFAULT(NONE) SHARED(pao,ls_mstruct,matrix_U) &
151 13050 : !$OMP PRIVATE(iter,arow,acol,iatom,block_U,block_Y,block_A,block_B,block_N,block_N_inv,found)
152 : CALL dbcsr_iterator_start(iter, matrix_U)
153 : DO WHILE (dbcsr_iterator_blocks_left(iter))
154 : CALL dbcsr_iterator_next_block(iter, arow, acol, block_U)
155 : iatom = arow; CPASSERT(arow == acol)
156 :
157 : CALL dbcsr_get_block_p(matrix=pao%matrix_Y, row=iatom, col=iatom, block=block_Y, found=found)
158 : CPASSERT(ASSOCIATED(block_Y))
159 :
160 : CALL dbcsr_get_block_p(matrix=ls_mstruct%matrix_A, row=iatom, col=iatom, block=block_A, found=found)
161 : CALL dbcsr_get_block_p(matrix=pao%matrix_N_inv, row=iatom, col=iatom, block=block_N_inv, found=found)
162 : CPASSERT(ASSOCIATED(block_A) .AND. ASSOCIATED(block_N_inv))
163 :
164 : CALL dbcsr_get_block_p(matrix=ls_mstruct%matrix_B, row=iatom, col=iatom, block=block_B, found=found)
165 : CALL dbcsr_get_block_p(matrix=pao%matrix_N, row=iatom, col=iatom, block=block_N, found=found)
166 : CPASSERT(ASSOCIATED(block_B) .AND. ASSOCIATED(block_N))
167 :
168 : block_A = MATMUL(MATMUL(block_N_inv, block_U), block_Y)
169 : block_B = MATMUL(MATMUL(block_N, block_U), block_Y)
170 :
171 : END DO
172 : CALL dbcsr_iterator_stop(iter)
173 : !$OMP END PARALLEL
174 :
175 13050 : CALL dbcsr_release(matrix_U)
176 :
177 13050 : CALL timestop(handle)
178 13050 : END SUBROUTINE pao_calc_AB_from_U
179 :
180 : ! **************************************************************************************************
181 : !> \brief Debugging routine, check unitaryness of U
182 : !> \param pao ...
183 : !> \param matrix_U ...
184 : ! **************************************************************************************************
185 17950 : SUBROUTINE pao_assert_unitary(pao, matrix_U)
186 : TYPE(pao_env_type), POINTER :: pao
187 : TYPE(dbcsr_type) :: matrix_U
188 :
189 : CHARACTER(len=*), PARAMETER :: routineN = 'pao_assert_unitary'
190 :
191 : INTEGER :: acol, arow, handle, i, iatom, M, N
192 13050 : INTEGER, DIMENSION(:), POINTER :: blk_sizes_pao, blk_sizes_pri
193 : REAL(dp) :: delta_max
194 13050 : REAL(dp), DIMENSION(:, :), POINTER :: block_test, tmp1, tmp2
195 : TYPE(dbcsr_iterator_type) :: iter
196 : TYPE(mp_comm_type) :: group
197 :
198 10600 : IF (pao%check_unitary_tol < 0.0_dp) RETURN ! no checking
199 :
200 2450 : CALL timeset(routineN, handle)
201 2450 : delta_max = 0.0_dp
202 :
203 2450 : CALL dbcsr_get_info(pao%matrix_Y, row_blk_size=blk_sizes_pri, col_blk_size=blk_sizes_pao)
204 :
205 : !$OMP PARALLEL DEFAULT(NONE) SHARED(pao,matrix_U,blk_sizes_pri,blk_sizes_pao,delta_max) &
206 2450 : !$OMP PRIVATE(iter,arow,acol,iatom,N,M,block_test,tmp1,tmp2)
207 : CALL dbcsr_iterator_start(iter, matrix_U)
208 : DO WHILE (dbcsr_iterator_blocks_left(iter))
209 : CALL dbcsr_iterator_next_block(iter, arow, acol, block_test)
210 : iatom = arow; CPASSERT(arow == acol)
211 : N = blk_sizes_pri(iatom) ! size of primary basis
212 : M = blk_sizes_pao(iatom) ! size of pao basis
213 :
214 : ! we only need the upper left "PAO-corner" to be unitary
215 : ALLOCATE (tmp1(N, M), tmp2(M, M))
216 : tmp1 = block_test(:, 1:M)
217 : tmp2 = MATMUL(TRANSPOSE(tmp1), tmp1)
218 : DO i = 1, M
219 : tmp2(i, i) = tmp2(i, i) - 1.0_dp
220 : END DO
221 :
222 : !$OMP ATOMIC
223 : delta_max = MAX(delta_max, MAXVAL(ABS(tmp2)))
224 :
225 : DEALLOCATE (tmp1, tmp2)
226 : END DO
227 : CALL dbcsr_iterator_stop(iter)
228 : !$OMP END PARALLEL
229 :
230 2450 : CALL dbcsr_get_info(matrix_U, group=group)
231 :
232 2450 : CALL group%max(delta_max)
233 2450 : IF (pao%iw > 0) WRITE (pao%iw, *) 'PAO| checked unitaryness, max delta:', delta_max
234 2450 : IF (delta_max > pao%check_unitary_tol) &
235 0 : CPABORT("Found bad unitaryness:"//cp_to_string(delta_max))
236 :
237 2450 : CALL timestop(handle)
238 13050 : END SUBROUTINE pao_assert_unitary
239 :
240 : ! **************************************************************************************************
241 : !> \brief Helper routine, calculates partial derivative dE/dA and dE/dB.
242 : !> As energy functional serves the definition by LNV (Li, Nunes, Vanderbilt).
243 : !> \param qs_env ...
244 : !> \param ls_scf_env ...
245 : !> \param matrix_Ma the derivate wrt A, matrix uses s_matrix-distribution.
246 : !> \param matrix_Mb the derivate wrt B, matrix uses s_matrix-distribution.
247 : ! **************************************************************************************************
248 2660 : SUBROUTINE pao_calc_grad_lnv_wrt_AB(qs_env, ls_scf_env, matrix_Ma, matrix_Mb)
249 : TYPE(qs_environment_type), POINTER :: qs_env
250 : TYPE(ls_scf_env_type), TARGET :: ls_scf_env
251 : TYPE(dbcsr_type) :: matrix_Ma, matrix_Mb
252 :
253 : CHARACTER(len=*), PARAMETER :: routineN = 'pao_calc_grad_lnv_wrt_AB'
254 :
255 : INTEGER :: handle, nspin
256 2660 : INTEGER, DIMENSION(:), POINTER :: pao_blk_sizes
257 : REAL(KIND=dp) :: filter_eps
258 2660 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_ao
259 : TYPE(dbcsr_type) :: matrix_HB, matrix_HPS, matrix_M, matrix_M1, matrix_M1_dc, matrix_M2, &
260 : matrix_M2_dc, matrix_M3, matrix_M3_dc, matrix_PA, matrix_PH, matrix_PHP, matrix_PSP, &
261 : matrix_SB, matrix_SP
262 : TYPE(dft_control_type), POINTER :: dft_control
263 : TYPE(ls_mstruct_type), POINTER :: ls_mstruct
264 : TYPE(pao_env_type), POINTER :: pao
265 : TYPE(qs_rho_type), POINTER :: rho
266 :
267 2660 : CALL timeset(routineN, handle)
268 :
269 2660 : ls_mstruct => ls_scf_env%ls_mstruct
270 2660 : pao => ls_scf_env%pao_env
271 :
272 : CALL get_qs_env(qs_env, &
273 : rho=rho, &
274 : matrix_ks=matrix_ks, &
275 : matrix_s=matrix_s, &
276 2660 : dft_control=dft_control)
277 2660 : CALL qs_rho_get(rho, rho_ao=rho_ao)
278 2660 : nspin = dft_control%nspins
279 2660 : filter_eps = ls_scf_env%eps_filter
280 :
281 2660 : CALL dbcsr_get_info(ls_mstruct%matrix_A, col_blk_size=pao_blk_sizes)
282 :
283 2660 : IF (nspin /= 1) CPABORT("open shell not yet implemented")
284 : !TODO: handle openshell case properly
285 :
286 : ! Notation according to equation (4.6) on page 50 from:
287 : ! https://dx.doi.org/10.3929%2Fethz-a-010819495
288 :
289 : !---------------------------------------------------------------------------
290 : ! calculate need products in pao basis
291 2660 : CALL dbcsr_create(matrix_PH, template=ls_scf_env%matrix_s, matrix_type="N")
292 : CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_p(1), ls_scf_env%matrix_ks(1), &
293 2660 : 0.0_dp, matrix_PH, filter_eps=filter_eps)
294 :
295 2660 : CALL dbcsr_create(matrix_PHP, template=ls_scf_env%matrix_s, matrix_type="N")
296 : CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_PH, ls_scf_env%matrix_p(1), &
297 2660 : 0.0_dp, matrix_PHP, filter_eps=filter_eps)
298 :
299 2660 : CALL dbcsr_create(matrix_SP, template=ls_scf_env%matrix_s, matrix_type="N")
300 : CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s, ls_scf_env%matrix_p(1), &
301 2660 : 0.0_dp, matrix_SP, filter_eps=filter_eps)
302 :
303 2660 : IF (nspin == 1) CALL dbcsr_scale(matrix_SP, 0.5_dp)
304 :
305 2660 : CALL dbcsr_create(matrix_HPS, template=ls_scf_env%matrix_s, matrix_type="N")
306 : CALL dbcsr_multiply("N", "T", 1.0_dp, ls_scf_env%matrix_ks(1), matrix_SP, &
307 2660 : 0.0_dp, matrix_HPS, filter_eps=filter_eps)
308 :
309 2660 : CALL dbcsr_create(matrix_PSP, template=ls_scf_env%matrix_s, matrix_type="N")
310 : CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_p(1), matrix_SP, &
311 2660 : 0.0_dp, matrix_PSP, filter_eps=filter_eps)
312 :
313 : !---------------------------------------------------------------------------
314 : ! M1 = dE_lnv / dP_pao
315 2660 : CALL dbcsr_create(matrix_M1, template=ls_scf_env%matrix_s, matrix_type="N")
316 :
317 : CALL dbcsr_multiply("N", "T", 3.0_dp, ls_scf_env%matrix_ks(1), matrix_SP, &
318 2660 : 1.0_dp, matrix_M1, filter_eps=filter_eps)
319 :
320 : CALL dbcsr_multiply("N", "N", 3.0_dp, matrix_SP, ls_scf_env%matrix_ks(1), &
321 2660 : 1.0_dp, matrix_M1, filter_eps=filter_eps)
322 :
323 : CALL dbcsr_multiply("N", "T", -2.0_dp, matrix_HPS, matrix_SP, &
324 2660 : 1.0_dp, matrix_M1, filter_eps=filter_eps)
325 :
326 : CALL dbcsr_multiply("N", "N", -2.0_dp, matrix_SP, matrix_HPS, &
327 2660 : 1.0_dp, matrix_M1, filter_eps=filter_eps)
328 :
329 : CALL dbcsr_multiply("N", "T", -2.0_dp, matrix_SP, matrix_HPS, &
330 2660 : 1.0_dp, matrix_M1, filter_eps=filter_eps)
331 :
332 : ! reverse possible molecular clustering
333 : CALL dbcsr_create(matrix_M1_dc, &
334 : template=matrix_s(1)%matrix, &
335 : row_blk_size=pao_blk_sizes, &
336 2660 : col_blk_size=pao_blk_sizes)
337 2660 : CALL matrix_decluster(matrix_M1_dc, matrix_M1, ls_mstruct)
338 :
339 : !---------------------------------------------------------------------------
340 : ! M2 = dE_lnv / dH
341 2660 : CALL dbcsr_create(matrix_M2, template=ls_scf_env%matrix_s, matrix_type="N")
342 :
343 2660 : CALL dbcsr_add(matrix_M2, matrix_PSP, 1.0_dp, 3.0_dp)
344 :
345 : CALL dbcsr_multiply("N", "N", -2.0_dp, matrix_PSP, matrix_SP, &
346 2660 : 1.0_dp, matrix_M2, filter_eps=filter_eps)
347 :
348 : ! reverse possible molecular clustering
349 : CALL dbcsr_create(matrix_M2_dc, &
350 : template=matrix_s(1)%matrix, &
351 : row_blk_size=pao_blk_sizes, &
352 2660 : col_blk_size=pao_blk_sizes)
353 2660 : CALL matrix_decluster(matrix_M2_dc, matrix_M2, ls_mstruct)
354 :
355 : !---------------------------------------------------------------------------
356 : ! M3 = dE_lnv / dS
357 2660 : CALL dbcsr_create(matrix_M3, template=ls_scf_env%matrix_s, matrix_type="N")
358 :
359 2660 : CALL dbcsr_add(matrix_M3, matrix_PHP, 1.0_dp, 3.0_dp)
360 :
361 : CALL dbcsr_multiply("N", "N", -2.0_dp, matrix_PHP, matrix_SP, &
362 2660 : 1.0_dp, matrix_M3, filter_eps=filter_eps)
363 :
364 : CALL dbcsr_multiply("N", "T", -2.0_dp, matrix_PSP, matrix_PH, &
365 2660 : 1.0_dp, matrix_M3, filter_eps=filter_eps)
366 :
367 : ! reverse possible molecular clustering
368 : CALL dbcsr_create(matrix_M3_dc, &
369 : template=matrix_s(1)%matrix, &
370 : row_blk_size=pao_blk_sizes, &
371 2660 : col_blk_size=pao_blk_sizes)
372 2660 : CALL matrix_decluster(matrix_M3_dc, matrix_M3, ls_mstruct)
373 :
374 : !---------------------------------------------------------------------------
375 : ! assemble Ma and Mb
376 : ! matrix_Ma = dE_lnv / dA = P * A * M1
377 : ! matrix_Mb = dE_lnv / dB = H * B * M2 + S * B * M3
378 2660 : CALL dbcsr_create(matrix_Ma, template=ls_mstruct%matrix_A, matrix_type="N")
379 2660 : CALL dbcsr_reserve_diag_blocks(matrix_Ma)
380 2660 : CALL dbcsr_create(matrix_Mb, template=ls_mstruct%matrix_B, matrix_type="N")
381 2660 : CALL dbcsr_reserve_diag_blocks(matrix_Mb)
382 :
383 : !---------------------------------------------------------------------------
384 : ! combine M1 with matrices from primary basis
385 2660 : CALL dbcsr_create(matrix_PA, template=ls_mstruct%matrix_A, matrix_type="N")
386 : CALL dbcsr_multiply("N", "N", 1.0_dp, rho_ao(1)%matrix, ls_mstruct%matrix_A, &
387 2660 : 0.0_dp, matrix_PA, filter_eps=filter_eps)
388 :
389 : ! matrix_Ma = P * A * M1
390 : CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_PA, matrix_M1_dc, &
391 2660 : 0.0_dp, matrix_Ma, filter_eps=filter_eps)
392 :
393 : !---------------------------------------------------------------------------
394 : ! combine M2 with matrices from primary basis
395 2660 : CALL dbcsr_create(matrix_HB, template=ls_mstruct%matrix_B, matrix_type="N")
396 : CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_ks(1)%matrix, ls_mstruct%matrix_B, &
397 2660 : 0.0_dp, matrix_HB, filter_eps=filter_eps)
398 :
399 : ! matrix_Mb = H * B * M2
400 : CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_HB, matrix_M2_dc, &
401 2660 : 0.0_dp, matrix_Mb, filter_eps=filter_eps)
402 :
403 : !---------------------------------------------------------------------------
404 : ! combine M3 with matrices from primary basis
405 2660 : CALL dbcsr_create(matrix_SB, template=ls_mstruct%matrix_B, matrix_type="N")
406 : CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_s(1)%matrix, ls_mstruct%matrix_B, &
407 2660 : 0.0_dp, matrix_SB, filter_eps=filter_eps)
408 :
409 2660 : IF (nspin == 1) CALL dbcsr_scale(matrix_SB, 0.5_dp)
410 :
411 : ! matrix_Mb += S * B * M3
412 : CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_SB, matrix_M3_dc, &
413 2660 : 1.0_dp, matrix_Mb, filter_eps=filter_eps)
414 :
415 2660 : IF (nspin == 1) CALL dbcsr_scale(matrix_Ma, 2.0_dp)
416 2660 : IF (nspin == 1) CALL dbcsr_scale(matrix_Mb, 2.0_dp)
417 :
418 : !---------------------------------------------------------------------------
419 : ! cleanup: TODO release matrices as early as possible
420 2660 : CALL dbcsr_release(matrix_PH)
421 2660 : CALL dbcsr_release(matrix_PHP)
422 2660 : CALL dbcsr_release(matrix_SP)
423 2660 : CALL dbcsr_release(matrix_HPS)
424 2660 : CALL dbcsr_release(matrix_PSP)
425 2660 : CALL dbcsr_release(matrix_M)
426 2660 : CALL dbcsr_release(matrix_M1)
427 2660 : CALL dbcsr_release(matrix_M2)
428 2660 : CALL dbcsr_release(matrix_M3)
429 2660 : CALL dbcsr_release(matrix_M1_dc)
430 2660 : CALL dbcsr_release(matrix_M2_dc)
431 2660 : CALL dbcsr_release(matrix_M3_dc)
432 2660 : CALL dbcsr_release(matrix_PA)
433 2660 : CALL dbcsr_release(matrix_HB)
434 2660 : CALL dbcsr_release(matrix_SB)
435 :
436 2660 : CALL timestop(handle)
437 2660 : END SUBROUTINE pao_calc_grad_lnv_wrt_AB
438 :
439 : END MODULE pao_param_methods
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