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xas_tdp_kernel.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 All the kernel specific subroutines for XAS TDP calculations
10!> \author A. Bussy (03.2019)
11! **************************************************************************************************
12
13MODULE xas_tdp_kernel
14 USE basis_set_types, ONLY: gto_basis_set_p_type
15 USE cp_dbcsr_api, ONLY: &
16 dbcsr_add, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, &
17 dbcsr_distribution_get, dbcsr_distribution_new, dbcsr_distribution_release, &
18 dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, &
19 dbcsr_get_num_blocks, dbcsr_get_stored_coordinates, dbcsr_iterator_blocks_left, &
20 dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
21 dbcsr_multiply, dbcsr_p_type, dbcsr_put_block, dbcsr_release, dbcsr_reserve_blocks, &
22 dbcsr_set, dbcsr_transposed, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric
23 USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist,&
24 dbcsr_deallocate_matrix_set
25 USE dbt_api, ONLY: dbt_get_block,&
26 dbt_iterator_blocks_left,&
27 dbt_iterator_next_block,&
28 dbt_iterator_start,&
29 dbt_iterator_stop,&
30 dbt_iterator_type,&
31 dbt_type
32 USE distribution_2d_types, ONLY: distribution_2d_type
33 USE kinds, ONLY: dp
34 USE message_passing, ONLY: mp_para_env_type
35 USE particle_methods, ONLY: get_particle_set
36 USE particle_types, ONLY: particle_type
37 USE qs_environment_types, ONLY: get_qs_env,&
38 qs_environment_type
39 USE qs_integral_utils, ONLY: basis_set_list_setup
40 USE qs_kind_types, ONLY: qs_kind_type
41 USE util, ONLY: get_limit
42 USE xas_tdp_types, ONLY: donor_state_type,&
43 get_proc_batch_sizes,&
44 xas_tdp_control_type,&
45 xas_tdp_env_type
46
47!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num
48#include "./base/base_uses.f90"
49
50 IMPLICIT NONE
51 PRIVATE
52
53 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xas_tdp_kernel'
54
55 PUBLIC :: kernel_coulomb_xc, kernel_exchange, contract2_ao_to_domo, &
56 reserve_contraction_blocks, ri_all_blocks_mm
57
58CONTAINS
59
60! **************************************************************************************************
61!> \brief Computes, if asked for it, the Coulomb and XC kernel matrices, in the usuall matrix format
62!> \param coul_ker pointer the the Coulomb kernel matrix (can be void pointer)
63!> \param xc_ker array of pointer to the different xc kernels (5 of them):
64!> 1) the restricted closed-shell singlet kernel
65!> 2) the restricted closed-shell triplet kernel
66!> 3) the spin-conserving open-shell xc kernel
67!> 4) the on-diagonal spin-flip open-shell xc kernel
68!> \param donor_state ...
69!> \param xas_tdp_env ...
70!> \param xas_tdp_control ...
71!> \param qs_env ...
72!> \note Coulomb and xc kernel are put together in the same routine because they use the same RI
73!> Coulomb: (aI|Jb) = (aI|P) (P|Q)^-1 (Q|Jb)
74!> XC : (aI|fxc|Jb) = (aI|P) (P|Q)^-1 (Q|fxc|R) (R|S)^-1 (S|Jb)
75!> In the above formula, a,b label the sgfs
76!> The routine analyses the xas_tdp_control to know which kernel must be computed and how
77!> (open-shell, singlet, triplet, ROKS, LSD, etc...)
78!> On entry, the pointers should be allocated
79! **************************************************************************************************
80 SUBROUTINE kernel_coulomb_xc(coul_ker, xc_ker, donor_state, xas_tdp_env, xas_tdp_control, qs_env)
81
82 TYPE(dbcsr_type), INTENT(INOUT) :: coul_ker
83 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: xc_ker
84 TYPE(donor_state_type), POINTER :: donor_state
85 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
86 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
87 TYPE(qs_environment_type), POINTER :: qs_env
88
89 CHARACTER(len=*), PARAMETER :: routinen = 'kernel_coulomb_xc'
90
91 INTEGER :: batch_size, bo(2), handle, i, ibatch, &
92 iex, lb, natom, nbatch, ndo_mo, &
93 ndo_so, nex_atom, nsgfp, ri_atom, &
94 source, ub
95 INTEGER, DIMENSION(:), POINTER :: blk_size
96 LOGICAL :: do_coulomb, do_sc, do_sf, do_sg, do_tp, &
97 do_xc, found
98 REAL(dp), DIMENSION(:, :), POINTER :: pq
99 TYPE(dbcsr_distribution_type), POINTER :: dist
100 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr1_int
101 TYPE(mp_para_env_type), POINTER :: para_env
102
103 NULLIFY (contr1_int, pq, para_env, dist, blk_size)
104
105! Initialization
106 ndo_mo = donor_state%ndo_mo
107 do_xc = xas_tdp_control%do_xc
108 do_sg = xas_tdp_control%do_singlet
109 do_tp = xas_tdp_control%do_triplet
110 do_sc = xas_tdp_control%do_spin_cons
111 do_sf = xas_tdp_control%do_spin_flip
112 ndo_so = ndo_mo; IF (xas_tdp_control%do_uks) ndo_so = 2*ndo_mo
113 ri_atom = donor_state%at_index
114 CALL get_qs_env(qs_env, natom=natom, para_env=para_env)
115 do_coulomb = xas_tdp_control%do_coulomb
116 dist => donor_state%dbcsr_dist
117 blk_size => donor_state%blk_size
118
119! If no Coulomb nor xc, simply exit
120 IF ((.NOT. do_coulomb) .AND. (.NOT. do_xc)) RETURN
121
122 CALL timeset(routinen, handle)
123
124! Contract the RI 3-center integrals once to get (aI|P)
125 CALL contract2_ao_to_domo(contr1_int, "COULOMB", donor_state, xas_tdp_env, xas_tdp_control, qs_env)
126
127! Deal with the Coulomb case
128 IF (do_coulomb) CALL coulomb(coul_ker, contr1_int, dist, blk_size, xas_tdp_env, &
129 xas_tdp_control, qs_env)
130
131! Deal with the XC case
132 IF (do_xc) THEN
133
134 ! In the end, we compute: (aI|fxc|Jb) = (aI|P) (P|Q)^-1 (Q|fxc|R) (R|S)^-1 (S|Jb)
135 ! where fxc can take different spin contributions.
136
137 ! Precompute the product (aI|P) * (P|Q)^-1 and store it in contr1_int
138 pq => xas_tdp_env%ri_inv_coul
139 CALL ri_all_blocks_mm(contr1_int, pq)
140
141 ! If not already done (e.g. when multpile donor states for a given excited atom), broadcast
142 ! the RI matrix (Q|fxc|R) on all procs
143 IF (.NOT. xas_tdp_env%fxc_avail) THEN
144 ! Find on which processor the integrals (Q|fxc|R) for this atom are stored
145 nsgfp = SIZE(pq, 1)
146 CALL get_qs_env(qs_env, para_env=para_env)
147 found = .false.
148 nex_atom = SIZE(xas_tdp_env%ex_atom_indices)
149 CALL get_proc_batch_sizes(batch_size, nbatch, nex_atom, para_env%num_pe)
150
151 DO ibatch = 0, nbatch - 1
152
153 bo = get_limit(nex_atom, nbatch, ibatch)
154 DO iex = bo(1), bo(2)
155
156 IF (xas_tdp_env%ex_atom_indices(iex) == ri_atom) THEN
157 source = ibatch*batch_size
158 found = .true. !but simply take the first
159 EXIT
160 END IF
161 END DO !iex
162 IF (found) EXIT
163 END DO !ip
164
165 ! Broadcast the integrals to all procs (deleted after all donor states for this atoms are treated)
166 lb = 1; IF (do_sf .AND. .NOT. do_sc) lb = 4
167 ub = 2; IF (do_sc) ub = 3; IF (do_sf) ub = 4
168 DO i = lb, ub
169 IF (.NOT. ASSOCIATED(xas_tdp_env%ri_fxc(ri_atom, i)%array)) THEN
170 ALLOCATE (xas_tdp_env%ri_fxc(ri_atom, i)%array(nsgfp, nsgfp))
171 END IF
172 CALL para_env%bcast(xas_tdp_env%ri_fxc(ri_atom, i)%array, source)
173 END DO
174
175 xas_tdp_env%fxc_avail = .true.
176 END IF
177
178 ! Case study on the calculation type
179 IF (do_sg .OR. do_tp) THEN
180 CALL rcs_xc(xc_ker(1)%matrix, xc_ker(2)%matrix, contr1_int, dist, blk_size, &
181 donor_state, xas_tdp_env, xas_tdp_control, qs_env)
182 END IF
183
184 IF (do_sc) THEN
185 CALL sc_os_xc(xc_ker(3)%matrix, contr1_int, dist, blk_size, donor_state, &
186 xas_tdp_env, xas_tdp_control, qs_env)
187 END IF
188
189 IF (do_sf) THEN
190 CALL ondiag_sf_os_xc(xc_ker(4)%matrix, contr1_int, dist, blk_size, donor_state, &
191 xas_tdp_env, xas_tdp_control, qs_env)
192 END IF
193
194 END IF ! do_xc
195
196! Clean-up
197 CALL dbcsr_deallocate_matrix_set(contr1_int)
198
199 CALL timestop(handle)
200
201 END SUBROUTINE kernel_coulomb_xc
202
203! **************************************************************************************************
204!> \brief Create the matrix containing the Coulomb kernel, which is:
205!> (aI_sigma|J_tau b) ~= (aI_sigma|P) * (P|Q) * (Q|J_tau b)
206!> \param coul_ker the Coulomb kernel
207!> \param contr1_int the once contracted RI integrals (aI|P)
208!> \param dist the inherited dbcsr ditribution
209!> \param blk_size the inherited block sizes
210!> \param xas_tdp_env ...
211!> \param xas_tdp_control ...
212!> \param qs_env ...
213! **************************************************************************************************
214 SUBROUTINE coulomb(coul_ker, contr1_int, dist, blk_size, xas_tdp_env, xas_tdp_control, qs_env)
215
216 TYPE(dbcsr_type), INTENT(INOUT) :: coul_ker
217 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr1_int
218 TYPE(dbcsr_distribution_type), POINTER :: dist
219 INTEGER, DIMENSION(:), POINTER :: blk_size
220 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
221 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
222 TYPE(qs_environment_type), POINTER :: qs_env
223
224 LOGICAL :: quadrants(3)
225 REAL(dp), DIMENSION(:, :), POINTER :: pq
226 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: lhs_int, rhs_int
227 TYPE(dbcsr_type) :: work_mat
228
229 NULLIFY (pq, rhs_int, lhs_int)
230
231 ! Get the inver RI coulomb
232 pq => xas_tdp_env%ri_inv_coul
233
234 ! Create a normal type work matrix
235 CALL dbcsr_create(work_mat, name="WORK", matrix_type=dbcsr_type_no_symmetry, dist=dist, &
236 row_blk_size=blk_size, col_blk_size=blk_size)
237
238 ! Compute the product (aI|P) * (P|Q)^-1 * (Q|Jb) = (aI|Jb)
239 rhs_int => contr1_int ! the incoming contr1_int is not modified
240 ALLOCATE (lhs_int(SIZE(contr1_int)))
241 CALL copy_ri_contr_int(lhs_int, rhs_int) ! RHS containts (Q|JB)^T
242 CALL ri_all_blocks_mm(lhs_int, pq) ! LHS contatins (aI|P)*(P|Q)^-1
243
244 !In the special case of ROKS, same MOs for each spin => put same (aI|Jb) product on the
245 !alpha-alpha, alpha-beta and beta-beta quadrants of the kernel matrix.
246 IF (xas_tdp_control%do_roks) THEN
247 quadrants = [.true., .true., .true.]
248 ELSE
249 quadrants = [.true., .false., .false.]
250 END IF
251 CALL ri_int_product(work_mat, lhs_int, rhs_int, quadrants, qs_env, &
252 eps_filter=xas_tdp_control%eps_filter)
253 CALL dbcsr_finalize(work_mat)
254
255 !Create the symmetric kernel matrix and redistribute work_mat into it
256 CALL dbcsr_create(coul_ker, name="COULOMB KERNEL", matrix_type=dbcsr_type_symmetric, dist=dist, &
257 row_blk_size=blk_size, col_blk_size=blk_size)
258 CALL dbcsr_complete_redistribute(work_mat, coul_ker)
259
260 !clean-up
261 CALL dbcsr_release(work_mat)
262 CALL dbcsr_deallocate_matrix_set(lhs_int)
263
264 END SUBROUTINE coulomb
265
266! **************************************************************************************************
267!> \brief Create the matrix containing the XC kenrel in the spin-conserving open-shell case:
268!> (aI_sigma|fxc|J_tau b) ~= (aI_sigma|P) (P|Q)^-1 (Q|fxc|R) (R|S)^-1 (S|J_tau b)
269!> \param xc_ker the kernel matrix
270!> \param contr1_int_PQ the once contracted RI integrals, with inverse coulomb: (aI_sigma|P) (P|Q)^-1
271!> \param dist inherited dbcsr dist
272!> \param blk_size inherited block sizes
273!> \param donor_state ...
274!> \param xas_tdp_env ...
275!> \param xas_tdp_control ...
276!> \param qs_env ...
277!> note Prior to calling this function, the (Q|fxc|R) integral must be brodcasted to all procs
278! **************************************************************************************************
279 SUBROUTINE sc_os_xc(xc_ker, contr1_int_PQ, dist, blk_size, donor_state, xas_tdp_env, &
280 xas_tdp_control, qs_env)
281
282 TYPE(dbcsr_type), INTENT(INOUT) :: xc_ker
283 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr1_int_pq
284 TYPE(dbcsr_distribution_type), POINTER :: dist
285 INTEGER, DIMENSION(:), POINTER :: blk_size
286 TYPE(donor_state_type), POINTER :: donor_state
287 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
288 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
289 TYPE(qs_environment_type), POINTER :: qs_env
290
291 INTEGER :: ndo_mo, ri_atom
292 LOGICAL :: quadrants(3)
293 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: lhs_int, rhs_int
294 TYPE(dbcsr_type) :: work_mat
295
296 NULLIFY (lhs_int, rhs_int)
297
298 ! Initialization
299 ndo_mo = donor_state%ndo_mo
300 ri_atom = donor_state%at_index
301 !normal type work matrix such that distribution of all spin quadrants match
302 CALL dbcsr_create(work_mat, name="WORK", matrix_type=dbcsr_type_no_symmetry, dist=dist, &
303 row_blk_size=blk_size, col_blk_size=blk_size)
304
305 rhs_int => contr1_int_pq ! contains [ (aI|P)*(P|Q)^-1 ]^T
306 ALLOCATE (lhs_int(SIZE(contr1_int_pq))) ! will contain (aI|P)*(P|Q)^-1 * (Q|fxc|R)
307
308 ! Case study: UKS or ROKS ?
309 IF (xas_tdp_control%do_uks) THEN
310
311 ! In the case of UKS, donor MOs might be different for different spins. Moreover, the
312 ! fxc itself might change since fxc = fxc_sigma,tau
313 ! => Carfully treat each spin-quadrant separately
314
315 ! alpha-alpha spin quadrant (upper-lefet)
316 quadrants = [.true., .false., .false.]
317
318 ! Copy the alpha part into lhs_int, multiply by the alpha-alpha (Q|fxc|R) and then
319 ! by the alpha part of rhs_int
320 CALL copy_ri_contr_int(lhs_int(1:ndo_mo), rhs_int(1:ndo_mo))
321 CALL ri_all_blocks_mm(lhs_int(1:ndo_mo), xas_tdp_env%ri_fxc(ri_atom, 1)%array)
322 CALL ri_int_product(work_mat, lhs_int(1:ndo_mo), rhs_int(1:ndo_mo), quadrants, qs_env, &
323 eps_filter=xas_tdp_control%eps_filter)
324
325 ! alpha-beta spin quadrant (upper-right)
326 quadrants = [.false., .true., .false.]
327
328 !Copy the alpha part into LHS, multiply by the alpha-beta kernel and the beta part of RHS
329 CALL copy_ri_contr_int(lhs_int(1:ndo_mo), rhs_int(1:ndo_mo))
330 CALL ri_all_blocks_mm(lhs_int(1:ndo_mo), xas_tdp_env%ri_fxc(ri_atom, 2)%array)
331 CALL ri_int_product(work_mat, lhs_int(1:ndo_mo), rhs_int(ndo_mo + 1:2*ndo_mo), &
332 quadrants, qs_env, eps_filter=xas_tdp_control%eps_filter)
333
334 ! beta-beta spin quadrant (lower-right)
335 quadrants = [.false., .false., .true.]
336
337 !Copy the beta part into LHS, multiply by the beta-beta kernel and the beta part of RHS
338 CALL copy_ri_contr_int(lhs_int(ndo_mo + 1:2*ndo_mo), rhs_int(ndo_mo + 1:2*ndo_mo))
339 CALL ri_all_blocks_mm(lhs_int(ndo_mo + 1:2*ndo_mo), xas_tdp_env%ri_fxc(ri_atom, 3)%array)
340 CALL ri_int_product(work_mat, lhs_int(ndo_mo + 1:2*ndo_mo), rhs_int(ndo_mo + 1:2*ndo_mo), &
341 quadrants, qs_env, eps_filter=xas_tdp_control%eps_filter)
342
343 ELSE IF (xas_tdp_control%do_roks) THEN
344
345 ! In the case of ROKS, fxc = fxc_sigma,tau is different for each spin quadrant, but the
346 ! donor MOs remain the same
347
348 ! alpha-alpha kernel in the upper left quadrant
349 quadrants = [.true., .false., .false.]
350
351 !Copy the LHS and multiply by alpha-alpha kernel
352 CALL copy_ri_contr_int(lhs_int, rhs_int)
353 CALL ri_all_blocks_mm(lhs_int, xas_tdp_env%ri_fxc(ri_atom, 1)%array)
354 CALL ri_int_product(work_mat, lhs_int, rhs_int, quadrants, qs_env, &
355 eps_filter=xas_tdp_control%eps_filter)
356
357 ! alpha-beta kernel in the upper-right quadrant
358 quadrants = [.false., .true., .false.]
359
360 !Copy LHS and multiply by the alpha-beta kernel
361 CALL copy_ri_contr_int(lhs_int, rhs_int)
362 CALL ri_all_blocks_mm(lhs_int, xas_tdp_env%ri_fxc(ri_atom, 2)%array)
363 CALL ri_int_product(work_mat, lhs_int, rhs_int, quadrants, qs_env, &
364 eps_filter=xas_tdp_control%eps_filter)
365
366 ! beta-beta kernel in the lower-right quadrant
367 quadrants = [.false., .false., .true.]
368
369 !Copy the LHS and multiply by the beta-beta kernel
370 CALL copy_ri_contr_int(lhs_int, rhs_int)
371 CALL ri_all_blocks_mm(lhs_int, xas_tdp_env%ri_fxc(ri_atom, 3)%array)
372 CALL ri_int_product(work_mat, lhs_int, rhs_int, quadrants, qs_env, &
373 eps_filter=xas_tdp_control%eps_filter)
374
375 END IF
376 CALL dbcsr_finalize(work_mat)
377
378 ! Create a symmetric kernel matrix and redistribute the normal work matrix into it
379 CALL dbcsr_create(xc_ker, name="SC OS XC KERNEL", matrix_type=dbcsr_type_symmetric, dist=dist, &
380 row_blk_size=blk_size, col_blk_size=blk_size)
381 CALL dbcsr_complete_redistribute(work_mat, xc_ker)
382
383 !clean-up
384 CALL dbcsr_deallocate_matrix_set(lhs_int)
385 CALL dbcsr_release(work_mat)
386
387 END SUBROUTINE sc_os_xc
388
389! **************************************************************************************************
390!> \brief Create the matrix containing the on-diagonal spin-flip XC kernel (open-shell), which is:
391!> (a I_sigma|fxc|J_tau b) * delta_sigma,tau, fxc = 1/(rhoa-rhob) * (dE/drhoa - dE/drhob)
392!> with RI: (a I_sigma|fxc|J_tau b) ~= (aI_sigma|P) (P|Q)^-1 (Q|fxc|R) (R|S)^-1 (S|J_tau b)
393!> \param xc_ker the kernel matrix
394!> \param contr1_int_PQ the once contracted RI integrals with coulomb product: (aI_sigma|P) (P|Q)^-1
395!> \param dist inherited dbcsr dist
396!> \param blk_size inherited block sizes
397!> \param donor_state ...
398!> \param xas_tdp_env ...
399!> \param xas_tdp_control ...
400!> \param qs_env ...
401!> \note It must be later on multiplied by the spin-swapped Q projector
402!> Prior to calling this function, the (Q|fxc|R) integral must be brodcasted to all procs
403! **************************************************************************************************
404 SUBROUTINE ondiag_sf_os_xc(xc_ker, contr1_int_PQ, dist, blk_size, donor_state, xas_tdp_env, &
405 xas_tdp_control, qs_env)
406
407 TYPE(dbcsr_type), INTENT(INOUT) :: xc_ker
408 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr1_int_pq
409 TYPE(dbcsr_distribution_type), POINTER :: dist
410 INTEGER, DIMENSION(:), POINTER :: blk_size
411 TYPE(donor_state_type), POINTER :: donor_state
412 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
413 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
414 TYPE(qs_environment_type), POINTER :: qs_env
415
416 INTEGER :: ndo_mo, ri_atom
417 LOGICAL :: quadrants(3)
418 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: lhs_int, rhs_int
419 TYPE(dbcsr_type) :: work_mat
420
421 NULLIFY (lhs_int, rhs_int)
422
423 ! Initialization
424 ndo_mo = donor_state%ndo_mo
425 ri_atom = donor_state%at_index
426 !normal type work matrix such that distribution of all spin quadrants match
427 CALL dbcsr_create(work_mat, name="WORK", matrix_type=dbcsr_type_no_symmetry, dist=dist, &
428 row_blk_size=blk_size, col_blk_size=blk_size)
429
430 !Create a lhs_int, in which the whole (aI_sigma|P) (P|Q)^-1 (Q|fxc|R) will be put
431 !because in spin-flip fxc is spin-independent, can take the product once and for all
432 rhs_int => contr1_int_pq
433 ALLOCATE (lhs_int(SIZE(contr1_int_pq)))
434 CALL copy_ri_contr_int(lhs_int, rhs_int)
435 CALL ri_all_blocks_mm(lhs_int, xas_tdp_env%ri_fxc(ri_atom, 4)%array)
436
437 ! Case study: UKS or ROKS ?
438 IF (xas_tdp_control%do_uks) THEN
439
440 ! In the case of UKS, donor MOs might be different for different spins
441 ! => Carfully treat each spin-quadrant separately
442 ! NO alpha-beta because of the delta_sigma,tau
443
444 ! alpha-alpha spin quadrant (upper-lefet)
445 quadrants = [.true., .false., .false.]
446 CALL ri_int_product(work_mat, lhs_int(1:ndo_mo), rhs_int(1:ndo_mo), quadrants, qs_env, &
447 eps_filter=xas_tdp_control%eps_filter)
448
449 ! beta-beta spin quadrant (lower-right)
450 quadrants = [.false., .false., .true.]
451 CALL ri_int_product(work_mat, lhs_int(ndo_mo + 1:2*ndo_mo), rhs_int(ndo_mo + 1:2*ndo_mo), &
452 quadrants, qs_env, eps_filter=xas_tdp_control%eps_filter)
453
454 ELSE IF (xas_tdp_control%do_roks) THEN
455
456 ! In the case of ROKS, same donor MOs for both spins => can do it all at once
457 ! But NOT the alpha-beta quadrant because of delta_sigma,tau
458
459 quadrants = [.true., .false., .true.]
460 CALL ri_int_product(work_mat, lhs_int, rhs_int, quadrants, qs_env, &
461 eps_filter=xas_tdp_control%eps_filter)
462
463 END IF
464 CALL dbcsr_finalize(work_mat)
465
466 ! Create a symmetric kernel matrix and redistribute the normal work matrix into it
467 CALL dbcsr_create(xc_ker, name="ON-DIAG SF OS XC KERNEL", matrix_type=dbcsr_type_symmetric, &
468 dist=dist, row_blk_size=blk_size, col_blk_size=blk_size)
469 CALL dbcsr_complete_redistribute(work_mat, xc_ker)
470
471 !clean-up
472 CALL dbcsr_deallocate_matrix_set(lhs_int)
473 CALL dbcsr_release(work_mat)
474
475 END SUBROUTINE ondiag_sf_os_xc
476
477! **************************************************************************************************
478!> \brief Create the matrix containing the XC kernel in the restricted closed-shell case, for
479!> singlets: (aI|fxc|Jb) = (aI|P) (P|Q)^-1 (Q|fxc_alp,alp+fxc_alp,bet|R) (R|S)^-1 (S|Jb)
480!> triplets: (aI|fxc|Jb) = (aI|P) (P|Q)^-1 (Q|fxc_alp,alp-fxc_alp,bet|R) (R|S)^-1 (S|Jb)
481!> \param sg_xc_ker the singlet kernel matrix
482!> \param tp_xc_ker the triplet kernel matrix
483!> \param contr1_int_PQ the once contracted RI integrals including inverse 2-center Coulomb prodcut:
484!> (aI|P)*(P|Q)^-1
485!> \param dist inherited dbcsr dist
486!> \param blk_size inherited block sizes
487!> \param donor_state ...
488!> \param xas_tdp_env ...
489!> \param xas_tdp_control ...
490!> \param qs_env ...
491! **************************************************************************************************
492 SUBROUTINE rcs_xc(sg_xc_ker, tp_xc_ker, contr1_int_PQ, dist, blk_size, donor_state, &
493 xas_tdp_env, xas_tdp_control, qs_env)
494
495 TYPE(dbcsr_type), INTENT(INOUT) :: sg_xc_ker, tp_xc_ker
496 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr1_int_pq
497 TYPE(dbcsr_distribution_type), POINTER :: dist
498 INTEGER, DIMENSION(:), POINTER :: blk_size
499 TYPE(donor_state_type), POINTER :: donor_state
500 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
501 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
502 TYPE(qs_environment_type), POINTER :: qs_env
503
504 INTEGER :: nsgfp, ri_atom
505 LOGICAL :: quadrants(3)
506 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: fxc
507 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: lhs_int, rhs_int
508 TYPE(dbcsr_type) :: work_mat
509
510 NULLIFY (lhs_int, rhs_int)
511
512 ! Initialization
513 ri_atom = donor_state%at_index
514 nsgfp = SIZE(xas_tdp_env%ri_fxc(ri_atom, 1)%array, 1)
515 rhs_int => contr1_int_pq ! RHS contains [ (aI|P)*(P|Q)^-1 ]^T
516 ALLOCATE (lhs_int(SIZE(contr1_int_pq))) ! LHS will contatin (aI|P)*(P|Q)^-1 * (Q|fxc|R)
517
518 ! Work structures
519 ALLOCATE (fxc(nsgfp, nsgfp))
520 CALL dbcsr_create(work_mat, name="WORK", matrix_type=dbcsr_type_no_symmetry, dist=dist, &
521 row_blk_size=blk_size, col_blk_size=blk_size)
522
523 ! Case study: singlet and/or triplet ?
524 IF (xas_tdp_control%do_singlet) THEN
525
526 ! Take the sum of fxc for alpha-alpha and alpha-beta
527 CALL dcopy(nsgfp*nsgfp, xas_tdp_env%ri_fxc(ri_atom, 1)%array, 1, fxc, 1)
528 CALL daxpy(nsgfp*nsgfp, 1.0_dp, xas_tdp_env%ri_fxc(ri_atom, 2)%array, 1, fxc, 1)
529
530 ! Copy the fresh lhs_int = (aI|P) (P|Q)^-1 and multiply by (Q|fxc|R)
531 CALL copy_ri_contr_int(lhs_int, rhs_int)
532 CALL ri_all_blocks_mm(lhs_int, fxc)
533
534 ! Compute the final LHS RHS product => spin-restricted, only upper-left quadrant
535 quadrants = [.true., .false., .false.]
536 CALL ri_int_product(work_mat, lhs_int, rhs_int, quadrants, qs_env, &
537 eps_filter=xas_tdp_control%eps_filter)
538 CALL dbcsr_finalize(work_mat)
539
540 !Create the symmetric kernel matrix and redistribute work_mat into it
541 CALL dbcsr_create(sg_xc_ker, name="XC SINGLET KERNEL", matrix_type=dbcsr_type_symmetric, &
542 dist=dist, row_blk_size=blk_size, col_blk_size=blk_size)
543 CALL dbcsr_complete_redistribute(work_mat, sg_xc_ker)
544
545 END IF
546
547 IF (xas_tdp_control%do_triplet) THEN
548
549 ! Take the difference of fxc for alpha-alpha and alpha-beta
550 CALL dcopy(nsgfp*nsgfp, xas_tdp_env%ri_fxc(ri_atom, 1)%array, 1, fxc, 1)
551 CALL daxpy(nsgfp*nsgfp, -1.0_dp, xas_tdp_env%ri_fxc(ri_atom, 2)%array, 1, fxc, 1)
552
553 ! Copy the fresh lhs_int = (aI|P) (P|Q)^-1 and multiply by (Q|fxc|R)
554 CALL copy_ri_contr_int(lhs_int, rhs_int)
555 CALL ri_all_blocks_mm(lhs_int, fxc)
556
557 ! Compute the final LHS RHS product => spin-restricted, only upper-left quadrant
558 quadrants = [.true., .false., .false.]
559 CALL ri_int_product(work_mat, lhs_int, rhs_int, quadrants, qs_env, &
560 eps_filter=xas_tdp_control%eps_filter)
561 CALL dbcsr_finalize(work_mat)
562
563 !Create the symmetric kernel matrix and redistribute work_mat into it
564 CALL dbcsr_create(tp_xc_ker, name="XC TRIPLET KERNEL", matrix_type=dbcsr_type_symmetric, &
565 dist=dist, row_blk_size=blk_size, col_blk_size=blk_size)
566 CALL dbcsr_complete_redistribute(work_mat, tp_xc_ker)
567
568 END IF
569
570 ! clean-up
571 CALL dbcsr_deallocate_matrix_set(lhs_int)
572 CALL dbcsr_release(work_mat)
573 DEALLOCATE (fxc)
574
575 END SUBROUTINE rcs_xc
576
577! **************************************************************************************************
578!> \brief Computes the exact exchange kernel matrix using RI. Returns an array of 2 matrices,
579!> which are:
580!> 1) the on-diagonal kernel: (ab|I_sigma J_tau) * delta_sigma,tau
581!> 2) the off-diagonal spin-conserving kernel: (aJ_sigma|I_tau b) * delta_sigma,tau
582!> An internal analysis determines which of the above are computed (can range from 0 to 2),
583!> \param ex_ker ...
584!> \param donor_state ...
585!> \param xas_tdp_env ...
586!> \param xas_tdp_control ...
587!> \param qs_env ...
588!> \note In the case of spin-conserving excitation, the kernel must later be multiplied by the
589!> usual Q projector. In the case of spin-flip, one needs to project the excitations coming
590!> from alpha donor MOs on the unoccupied beta MOs. This is done by multiplying by a Q
591!> projector where the alpha-alpha and beta-beta quadrants are swapped
592!> The ex_ker array should be allocated on entry (not the internals)
593! **************************************************************************************************
594 SUBROUTINE kernel_exchange(ex_ker, donor_state, xas_tdp_env, xas_tdp_control, qs_env)
595
596 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ex_ker
597 TYPE(donor_state_type), POINTER :: donor_state
598 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
599 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
600 TYPE(qs_environment_type), POINTER :: qs_env
601
602 CHARACTER(len=*), PARAMETER :: routinen = 'kernel_exchange'
603
604 INTEGER :: handle
605 INTEGER, DIMENSION(:), POINTER :: blk_size
606 LOGICAL :: do_off_sc
607 TYPE(dbcsr_distribution_type), POINTER :: dist
608 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr1_int
609
610 NULLIFY (contr1_int, dist, blk_size)
611
612 !Don't do anything if no hfx
613 IF (.NOT. xas_tdp_control%do_hfx) RETURN
614
615 CALL timeset(routinen, handle)
616
617 dist => donor_state%dbcsr_dist
618 blk_size => donor_state%blk_size
619
620 !compute the off-diag spin-conserving only if not TDA and anything that is spin-conserving
621 do_off_sc = (.NOT. xas_tdp_control%tamm_dancoff) .AND. &
622 (xas_tdp_control%do_spin_cons .OR. xas_tdp_control%do_singlet .OR. xas_tdp_control%do_triplet)
623
624 ! Need the once contracted integrals (aI|P)
625 CALL contract2_ao_to_domo(contr1_int, "EXCHANGE", donor_state, xas_tdp_env, xas_tdp_control, qs_env)
626
627! The on-diagonal exchange : (ab|P) * (P|Q)^-1 * (Q|I_sigma J_tau) * delta_sigma,tau
628 CALL ondiag_ex(ex_ker(1)%matrix, contr1_int, dist, blk_size, donor_state, xas_tdp_env, &
629 xas_tdp_control, qs_env)
630
631! The off-diag spin-conserving case: (aJ_sigma|P) * (P|Q)^-1 * (Q|I_tau b) * delta_sigma,tau
632 IF (do_off_sc) THEN
633 CALL offdiag_ex_sc(ex_ker(2)%matrix, contr1_int, dist, blk_size, donor_state, &
634 xas_tdp_env, xas_tdp_control, qs_env)
635 END IF
636
637 !clean-up
638 CALL dbcsr_deallocate_matrix_set(contr1_int)
639
640 CALL timestop(handle)
641
642 END SUBROUTINE kernel_exchange
643
644! **************************************************************************************************
645!> \brief Create the matrix containing the on-diagonal exact exchange kernel, which is:
646!> (ab|I_sigma J_tau) * delta_sigma,tau, where a,b are AOs, I_sigma and J_tau are the donor
647!> spin-orbitals. A RI is done: (ab|I_sigma J_tau) = (ab|P) * (P|Q)^-1 * (Q|I_sigma J_tau)
648!> \param ondiag_ex_ker the on-diagonal exchange kernel in dbcsr format
649!> \param contr1_int the already once-contracted RI 3-center integrals (aI_sigma|P)
650!> where each matrix of the array contains the contraction for the donor spin-orbital I_sigma
651!> \param dist the inherited dbcsr distribution
652!> \param blk_size the inherited dbcsr block sizes
653!> \param donor_state ...
654!> \param xas_tdp_env ...
655!> \param xas_tdp_control ...
656!> \param qs_env ...
657!> \note In the presence of a RI metric, we have instead M^-1 * (P|Q) * M^-1
658! **************************************************************************************************
659 SUBROUTINE ondiag_ex(ondiag_ex_ker, contr1_int, dist, blk_size, donor_state, xas_tdp_env, &
660 xas_tdp_control, qs_env)
661
662 TYPE(dbcsr_type), INTENT(INOUT) :: ondiag_ex_ker
663 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr1_int
664 TYPE(dbcsr_distribution_type), POINTER :: dist
665 INTEGER, DIMENSION(:), POINTER :: blk_size
666 TYPE(donor_state_type), POINTER :: donor_state
667 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
668 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
669 TYPE(qs_environment_type), POINTER :: qs_env
670
671 INTEGER :: group, iblk, iso, jblk, jso, nblk, &
672 ndo_mo, ndo_so, nsgfa, nsgfp, ri_atom, &
673 source
674 INTEGER, DIMENSION(:), POINTER :: col_dist, col_dist_work, row_dist, &
675 row_dist_work
676 INTEGER, DIMENSION(:, :), POINTER :: pgrid
677 LOGICAL :: do_roks, do_uks, found
678 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: coeffs, ri_coeffs
679 REAL(dp), DIMENSION(:, :), POINTER :: aiq, pblock, pq
680 TYPE(dbcsr_distribution_type) :: opt_dbcsr_dist, work_dbcsr_dist
681 TYPE(dbcsr_iterator_type) :: iter
682 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
683 TYPE(dbcsr_type) :: abij, mats_desymm, work_mat
684 TYPE(mp_para_env_type), POINTER :: para_env
685
686 NULLIFY (para_env, matrix_s, pblock, aiq, row_dist, col_dist, row_dist_work, col_dist_work, pgrid)
687
688 ! We want to compute (ab|I_sigma J_tau) = (ab|P) * (P|Q)^-1 * (Q|I_sigma J_tau)
689 ! Already have (cJ_tau|P) stored in contr1_int. Need to further contract the
690 ! AOs with the coeff of the I_alpha spin-orbital.
691
692 ! Initialization
693 ndo_mo = donor_state%ndo_mo
694 ri_atom = donor_state%at_index
695 do_roks = xas_tdp_control%do_roks
696 do_uks = xas_tdp_control%do_uks
697 ndo_so = ndo_mo; IF (do_uks) ndo_so = 2*ndo_mo !if not UKS, same donor MOs for both spins
698 pq => xas_tdp_env%ri_inv_ex
699
700 CALL get_qs_env(qs_env, para_env=para_env, matrix_s=matrix_s, natom=nblk)
701 nsgfp = SIZE(pq, 1)
702 nsgfa = SIZE(donor_state%contract_coeffs, 1)
703 ALLOCATE (coeffs(nsgfp, ndo_so), ri_coeffs(nsgfp, ndo_so))
704
705 ! a and b need to overlap for non-zero (ab|IJ) => same block structure as overlap S
706 ! need compatible distribution_2d with 3c tensor + normal type
707 CALL cp_dbcsr_dist2d_to_dist(xas_tdp_env%opt_dist2d_ex, opt_dbcsr_dist)
708
709 CALL dbcsr_desymmetrize(matrix_s(1)%matrix, mats_desymm)
710
711 CALL dbcsr_create(abij, template=mats_desymm, name="(ab|IJ)", dist=opt_dbcsr_dist)
712 CALL dbcsr_complete_redistribute(mats_desymm, abij)
713
714 CALL dbcsr_release(mats_desymm)
715
716 ! Create a work distribution based on opt_dbcsr_dist, but for full size matrices
717 CALL dbcsr_distribution_get(opt_dbcsr_dist, row_dist=row_dist, col_dist=col_dist, group=group, &
718 pgrid=pgrid)
719
720 ALLOCATE (row_dist_work(ndo_so*nblk))
721 ALLOCATE (col_dist_work(ndo_so*nblk))
722 DO iso = 1, ndo_so
723 row_dist_work((iso - 1)*nblk + 1:iso*nblk) = row_dist(:)
724 col_dist_work((iso - 1)*nblk + 1:iso*nblk) = col_dist(:)
725 END DO
726
727 CALL dbcsr_distribution_new(work_dbcsr_dist, group=group, pgrid=pgrid, row_dist=row_dist_work, &
728 col_dist=col_dist_work)
729
730 CALL dbcsr_create(work_mat, name="WORK", matrix_type=dbcsr_type_no_symmetry, dist=work_dbcsr_dist, &
731 row_blk_size=blk_size, col_blk_size=blk_size)
732
733 ! Loop over donor spin-orbitals. End matrix is symmetric => span only upper half
734 DO iso = 1, ndo_so
735
736 ! take the (aI|Q) block in contr1_int that has a centered on the excited atom
737 CALL dbcsr_get_stored_coordinates(contr1_int(iso)%matrix, ri_atom, ri_atom, source)
738 IF (para_env%mepos == source) THEN
739 CALL dbcsr_get_block_p(contr1_int(iso)%matrix, ri_atom, ri_atom, aiq, found)
740 ELSE
741 ALLOCATE (aiq(nsgfa, nsgfp))
742 END IF
743 CALL para_env%bcast(aiq, source)
744
745 ! get the contraction (Q|IJ) by taking (Q|Ia)*contract_coeffs and put it in coeffs
746 CALL dgemm('T', 'N', nsgfp, ndo_so, nsgfa, 1.0_dp, aiq, nsgfa, donor_state%contract_coeffs, &
747 nsgfa, 0.0_dp, coeffs, nsgfp)
748
749 ! take (P|Q)^-1 * (Q|IJ) and put that in ri_coeffs
750 CALL dgemm('N', 'N', nsgfp, ndo_so, nsgfp, 1.0_dp, pq, nsgfp, coeffs, nsgfp, 0.0_dp, &
751 ri_coeffs, nsgfp)
752
753 IF (.NOT. para_env%mepos == source) DEALLOCATE (aiq)
754
755 DO jso = iso, ndo_so
756
757 ! There is no alpha-beta exchange. In case of UKS, iso,jso span all spin-orbitals
758 ! => CYCLE if iso and jso are indexing MOs with different spin (and we have UKS)
759 IF (do_uks .AND. (iso <= ndo_mo .AND. jso > ndo_mo)) cycle
760
761 ! compute (ab|IJ) = sum_P (ab|P) * (P|Q)^-1 * (Q|IJ)
762 CALL dbcsr_set(abij, 0.0_dp)
763 CALL contract3_ri_to_domos(xas_tdp_env%ri_3c_ex, ri_coeffs(:, jso), abij, ri_atom)
764
765 ! Loop over (ab|IJ) and copy into work. OK because dist are made to match
766 CALL dbcsr_iterator_start(iter, abij)
767 DO WHILE (dbcsr_iterator_blocks_left(iter))
768
769 CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk)
770 IF (iso == jso .AND. jblk < iblk) cycle
771
772 CALL dbcsr_get_block_p(abij, iblk, jblk, pblock, found)
773
774 IF (found) THEN
775 CALL dbcsr_put_block(work_mat, (iso - 1)*nblk + iblk, (jso - 1)*nblk + jblk, pblock)
776
777 !In case of ROKS, we have (ab|IJ) for alpha-alpha spin, but it is the same for
778 !beta-beta => replicate the blocks (alpha-beta is zero)
779 IF (do_roks) THEN
780 !the beta-beta block
781 CALL dbcsr_put_block(work_mat, (ndo_so + iso - 1)*nblk + iblk, &
782 (ndo_so + jso - 1)*nblk + jblk, pblock)
783 END IF
784 END IF
785
786 END DO !iterator
787 CALL dbcsr_iterator_stop(iter)
788
789 END DO !jso
790 END DO !iso
791
792 CALL dbcsr_finalize(work_mat)
793 CALL dbcsr_create(ondiag_ex_ker, name="ONDIAG EX KERNEL", matrix_type=dbcsr_type_symmetric, &
794 dist=dist, row_blk_size=blk_size, col_blk_size=blk_size)
795 CALL dbcsr_complete_redistribute(work_mat, ondiag_ex_ker)
796
797 !Clean-up
798 CALL dbcsr_release(work_mat)
799 CALL dbcsr_release(abij)
800 CALL dbcsr_distribution_release(opt_dbcsr_dist)
801 CALL dbcsr_distribution_release(work_dbcsr_dist)
802 DEALLOCATE (col_dist_work, row_dist_work)
803
804 END SUBROUTINE ondiag_ex
805
806! **************************************************************************************************
807!> \brief Create the matrix containing the off-diagonal exact exchange kernel in the spin-conserving
808!> case (which also includes excitations from the closed=shell ref state ) This matrix reads:
809!> (aJ_sigma|I_tau b) * delta_sigma,tau , where a, b are AOs and J_sigma, I_tau are the donor
810!> spin-orbital. A RI is done: (aJ_sigma|I_tau b) = (aJ_sigma|P) * (P|Q)^-1 * (Q|I_tau b)
811!> \param offdiag_ex_ker the off-diagonal, spin-conserving exchange kernel in dbcsr format
812!> \param contr1_int the once-contracted RI integrals: (aJ_sigma|P)
813!> \param dist the inherited dbcsr ditribution
814!> \param blk_size the inherited block sizes
815!> \param donor_state ...
816!> \param xas_tdp_env ...
817!> \param xas_tdp_control ...
818!> \param qs_env ...
819! **************************************************************************************************
820 SUBROUTINE offdiag_ex_sc(offdiag_ex_ker, contr1_int, dist, blk_size, donor_state, xas_tdp_env, &
821 xas_tdp_control, qs_env)
822
823 TYPE(dbcsr_type), INTENT(INOUT) :: offdiag_ex_ker
824 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr1_int
825 TYPE(dbcsr_distribution_type), POINTER :: dist
826 INTEGER, DIMENSION(:), POINTER :: blk_size
827 TYPE(donor_state_type), POINTER :: donor_state
828 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
829 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
830 TYPE(qs_environment_type), POINTER :: qs_env
831
832 INTEGER :: ndo_mo
833 LOGICAL :: do_roks, do_uks, quadrants(3)
834 REAL(dp), DIMENSION(:, :), POINTER :: pq
835 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: lhs_int, rhs_int
836 TYPE(dbcsr_type) :: work_mat
837
838 NULLIFY (pq, lhs_int, rhs_int)
839
840 !Initialization
841 ndo_mo = donor_state%ndo_mo
842 do_roks = xas_tdp_control%do_roks
843 do_uks = xas_tdp_control%do_uks
844 pq => xas_tdp_env%ri_inv_ex
845
846 rhs_int => contr1_int
847 ALLOCATE (lhs_int(SIZE(contr1_int)))
848 CALL copy_ri_contr_int(lhs_int, rhs_int)
849 CALL ri_all_blocks_mm(lhs_int, pq)
850
851 !Given the lhs_int and rhs_int, all we need to do is multiply elements from the former by
852 !the transpose of the later, and put the result in the correct spin quadrants
853
854 !Create a normal type work matrix
855 CALL dbcsr_create(work_mat, name="WORK", matrix_type=dbcsr_type_no_symmetry, dist=dist, &
856 row_blk_size=blk_size, col_blk_size=blk_size)
857
858 !Case study on closed-shell, ROKS or UKS
859 IF (do_roks) THEN
860 !In ROKS, the donor MOs for each spin are the same => copy the product in both the
861 !alpha-alpha and the beta-beta quadrants
862 quadrants = [.true., .false., .true.]
863 CALL ri_int_product(work_mat, lhs_int, rhs_int, quadrants, qs_env, &
864 eps_filter=xas_tdp_control%eps_filter, mo_transpose=.true.)
865
866 ELSE IF (do_uks) THEN
867 !In UKS, the donor MOs are possibly different for each spin => start with the
868 !alpha-alpha product and the perform the beta-beta product separately
869 quadrants = [.true., .false., .false.]
870 CALL ri_int_product(work_mat, lhs_int(1:ndo_mo), rhs_int(1:ndo_mo), quadrants, &
871 qs_env, eps_filter=xas_tdp_control%eps_filter, mo_transpose=.true.)
872
873 quadrants = [.false., .false., .true.]
874 CALL ri_int_product(work_mat, lhs_int(ndo_mo + 1:2*ndo_mo), rhs_int(ndo_mo + 1:2*ndo_mo), &
875 quadrants, qs_env, eps_filter=xas_tdp_control%eps_filter, mo_transpose=.true.)
876 ELSE
877 !In the restricted closed-shell case, only have one spin and a single qudarant
878 quadrants = [.true., .false., .false.]
879 CALL ri_int_product(work_mat, lhs_int, rhs_int, quadrants, qs_env, &
880 eps_filter=xas_tdp_control%eps_filter, mo_transpose=.true.)
881 END IF
882 CALL dbcsr_finalize(work_mat)
883
884 !Create the symmetric kernel matrix and redistribute work_mat into it
885 CALL dbcsr_create(offdiag_ex_ker, name="OFFDIAG EX KERNEL", matrix_type=dbcsr_type_symmetric, &
886 dist=dist, row_blk_size=blk_size, col_blk_size=blk_size)
887 CALL dbcsr_complete_redistribute(work_mat, offdiag_ex_ker)
888
889 !clean-up
890 CALL dbcsr_release(work_mat)
891 CALL dbcsr_deallocate_matrix_set(lhs_int)
892
893 END SUBROUTINE offdiag_ex_sc
894
895! **************************************************************************************************
896!> \brief Reserves the blocks in of a dbcsr matrix as needed for RI 3-center contraction (aI|P)
897!> \param matrices the matrices for which blocks are reserved
898!> \param ri_atom the index of the atom on which RI is done (= all coeffs of I are there, and P too)
899!> \param qs_env ...
900!> \note the end product are normal type matrices that are possibly slightly spraser as matrix_s
901! **************************************************************************************************
902 SUBROUTINE reserve_contraction_blocks(matrices, ri_atom, qs_env)
903
904 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrices
905 INTEGER, INTENT(IN) :: ri_atom
906 TYPE(qs_environment_type), POINTER :: qs_env
907
908 INTEGER :: i, iblk, jblk, max_nblks, nblks
909 INTEGER, ALLOCATABLE, DIMENSION(:) :: reserve_cols, reserve_rows
910 TYPE(dbcsr_distribution_type) :: dist
911 TYPE(dbcsr_iterator_type) :: iter
912 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
913 TYPE(dbcsr_type) :: template, work
914
915 NULLIFY (matrix_s)
916
917 ! Initialization
918 CALL get_qs_env(qs_env, matrix_s=matrix_s)
919 CALL dbcsr_get_info(matrices(1)%matrix, distribution=dist)
920
921 ! Need to redistribute matrix_s in the distribution of matrices
922 CALL dbcsr_create(work, template=matrix_s(1)%matrix, dist=dist)
923 CALL dbcsr_complete_redistribute(matrix_s(1)%matrix, work)
924
925 ! Need to desymmetrize matrix as as a template
926 CALL dbcsr_desymmetrize(work, template)
927
928 ! Allocate space for block indicies to reserve.
929 max_nblks = dbcsr_get_num_blocks(template)
930 ALLOCATE (reserve_rows(max_nblks), reserve_cols(max_nblks))
931
932 ! Loop over matrix_s as need a,b to overlap
933 nblks = 0
934 CALL dbcsr_iterator_start(iter, template)
935 DO WHILE (dbcsr_iterator_blocks_left(iter))
936 CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk)
937 !only have a,b pair if one of them is the ri_atom
938 IF (iblk == ri_atom .OR. jblk == ri_atom) THEN
939 nblks = nblks + 1
940 reserve_rows(nblks) = iblk
941 reserve_cols(nblks) = jblk
942 END IF
943 END DO
944 CALL dbcsr_iterator_stop(iter)
945
946 DO i = 1, SIZE(matrices)
947 CALL dbcsr_reserve_blocks(matrices(i)%matrix, rows=reserve_rows(1:nblks), cols=reserve_cols(1:nblks))
948 END DO
949
950 ! Clean-up
951 CALL dbcsr_release(template)
952 CALL dbcsr_release(work)
953
954 END SUBROUTINE reserve_contraction_blocks
955
956! **************************************************************************************************
957!> \brief Contract the ri 3-center integrals stored in a tensor with repect to the donor MOs coeffs,
958!> for a given excited atom k => (aI|k) = sum_b c_Ib (ab|k)
959!> \param contr_int the contracted integrals as array of dbcsr matrices
960!> \param op_type for which operator type we contract (COULOMB or EXCHANGE)
961!> \param donor_state ...
962!> \param xas_tdp_env ...
963!> \param xas_tdp_control ...
964!> \param qs_env ...
965!> \note In the output matrices, (aI_b|k) is stored at block a,b where I_b is the partial
966!> contraction that only includes coeffs from atom b. Note that the contracted matrix is
967!> not symmetric. To get the fully contracted matrix over b, one need to add the block
968!> columns of (aI_b|k) (get an array of size nao*nsgfp). This step is unnessary in our case
969!> because we assume locality of donor state, and only one column od (aI_b|k) is pouplated
970! **************************************************************************************************
971 SUBROUTINE contract2_ao_to_domo(contr_int, op_type, donor_state, xas_tdp_env, xas_tdp_control, qs_env)
972
973 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr_int
974 CHARACTER(len=*), INTENT(IN) :: op_type
975 TYPE(donor_state_type), POINTER :: donor_state
976 TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
977 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
978 TYPE(qs_environment_type), POINTER :: qs_env
979
980 CHARACTER(len=*), PARAMETER :: routinen = 'contract2_AO_to_doMO'
981
982 INTEGER :: handle, i, imo, ispin, katom, kkind, &
983 natom, ndo_mo, ndo_so, nkind, nspins
984 INTEGER, DIMENSION(:), POINTER :: ri_blk_size, std_blk_size
985 LOGICAL :: do_uks
986 REAL(dp), DIMENSION(:, :), POINTER :: coeffs
987 TYPE(dbcsr_distribution_type) :: opt_dbcsr_dist
988 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrices, matrix_s
989 TYPE(dbcsr_type), POINTER :: ai_p, p_ib, work
990 TYPE(dbt_type), POINTER :: pq_x
991 TYPE(distribution_2d_type), POINTER :: opt_dist2d
992 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: ri_basis
993 TYPE(mp_para_env_type), POINTER :: para_env
994 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
995 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
996
997 NULLIFY (matrix_s, std_blk_size, ri_blk_size, qs_kind_set, ri_basis, pq_x)
998 NULLIFY (ai_p, p_ib, work, matrices, coeffs, opt_dist2d, particle_set)
999
1000 CALL timeset(routinen, handle)
1001
1002! Initialization
1003 CALL get_qs_env(qs_env, natom=natom, matrix_s=matrix_s, qs_kind_set=qs_kind_set, para_env=para_env)
1004 ndo_mo = donor_state%ndo_mo
1005 kkind = donor_state%kind_index
1006 katom = donor_state%at_index
1007 !by default contract for Coulomb
1008 pq_x => xas_tdp_env%ri_3c_coul
1009 opt_dist2d => xas_tdp_env%opt_dist2d_coul
1010 IF (op_type == "EXCHANGE") THEN
1011 cpassert(ASSOCIATED(xas_tdp_env%ri_3c_ex))
1012 pq_x => xas_tdp_env%ri_3c_ex
1013 opt_dist2d => xas_tdp_env%opt_dist2d_ex
1014 END IF
1015 do_uks = xas_tdp_control%do_uks
1016 nspins = 1; IF (do_uks) nspins = 2
1017 ndo_so = nspins*ndo_mo
1018
1019! contracted integrals block sizes
1020 CALL dbcsr_get_info(matrix_s(1)%matrix, col_blk_size=std_blk_size)
1021 ! getting the block dimensions for the RI basis
1022 CALL get_qs_env(qs_env, particle_set=particle_set, nkind=nkind)
1023 ALLOCATE (ri_basis(nkind), ri_blk_size(natom))
1024 CALL basis_set_list_setup(ri_basis, "RI_XAS", qs_kind_set)
1025 CALL get_particle_set(particle_set, qs_kind_set, nsgf=ri_blk_size, basis=ri_basis)
1026
1027! Create work matrices. Everything that goes into a 3c routine must be compatible with the optimal dist_2d
1028 CALL cp_dbcsr_dist2d_to_dist(opt_dist2d, opt_dbcsr_dist)
1029
1030 ALLOCATE (ai_p, p_ib, work, matrices(2))
1031 CALL dbcsr_create(ai_p, dist=opt_dbcsr_dist, matrix_type=dbcsr_type_no_symmetry, name="(aI|P)", &
1032 row_blk_size=std_blk_size, col_blk_size=ri_blk_size)
1033
1034 CALL dbcsr_create(p_ib, dist=opt_dbcsr_dist, matrix_type=dbcsr_type_no_symmetry, name="(P|Ib)", &
1035 row_blk_size=ri_blk_size, col_blk_size=std_blk_size)
1036
1037 !reserve the blocks (needed for 3c contraction routines)
1038 matrices(1)%matrix => ai_p; matrices(2)%matrix => p_ib
1039 CALL reserve_contraction_blocks(matrices, katom, qs_env)
1040 DEALLOCATE (matrices)
1041
1042 ! Create the contracted integral matrices
1043 ALLOCATE (contr_int(ndo_so))
1044 DO i = 1, ndo_so
1045 ALLOCATE (contr_int(i)%matrix)
1046 CALL dbcsr_create(matrix=contr_int(i)%matrix, template=matrix_s(1)%matrix, &
1047 matrix_type=dbcsr_type_no_symmetry, row_blk_size=std_blk_size, &
1048 col_blk_size=ri_blk_size)
1049 END DO
1050
1051 ! Only take the coeffs for atom on which MOs I,J are localized
1052 coeffs => donor_state%contract_coeffs
1053
1054 DO ispin = 1, nspins
1055
1056! Loop over the donor MOs and contract
1057 DO imo = 1, ndo_mo
1058
1059 ! do the contraction
1060 CALL dbcsr_set(ai_p, 0.0_dp); CALL dbcsr_set(p_ib, 0.0_dp)
1061 CALL contract2_ao_to_domo_low(pq_x, coeffs(:, (ispin - 1)*ndo_mo + imo), ai_p, p_ib, katom)
1062
1063 ! Get the full (aI|P) contracted integrals
1064 CALL dbcsr_transposed(work, p_ib)
1065 CALL dbcsr_add(work, ai_p, 1.0_dp, 1.0_dp)
1066 CALL dbcsr_complete_redistribute(work, contr_int((ispin - 1)*ndo_mo + imo)%matrix)
1067 CALL dbcsr_filter(contr_int((ispin - 1)*ndo_mo + imo)%matrix, 1.0e-16_dp)
1068
1069 CALL dbcsr_release(work)
1070 END DO !imo
1071 END DO !ispin
1072
1073! Clean-up
1074 CALL dbcsr_release(ai_p)
1075 CALL dbcsr_release(p_ib)
1076 CALL dbcsr_distribution_release(opt_dbcsr_dist)
1077 DEALLOCATE (ri_blk_size, ai_p, p_ib, work, ri_basis)
1078
1079 CALL timestop(handle)
1080
1081 END SUBROUTINE contract2_ao_to_domo
1082
1083! **************************************************************************************************
1084!> \brief Contraction of the 3-center integrals (ab|Q) over the RI basis elements Q to get donor MOS
1085!> => (ab|IJ) = sum_X (ab|Q) coeffs_Q
1086!> \param ab_Q the tensor holding the integrals
1087!> \param vec the contraction coefficients
1088!> \param mat_abIJ the matrix holding the (ab|IJ) integrals (blocks must be reserved)
1089!> \param atom_k the atom for which we contract, i.e. we only take RI basis Q centered on atom_k
1090!> \note By construction, distribution of tensor and matrix match, also for OMP threads
1091! **************************************************************************************************
1092 SUBROUTINE contract3_ri_to_domos(ab_Q, vec, mat_abIJ, atom_k)
1093
1094 TYPE(dbt_type) :: ab_q
1095 REAL(dp), DIMENSION(:), INTENT(IN) :: vec
1096 TYPE(dbcsr_type) :: mat_abij
1097 INTEGER, INTENT(IN) :: atom_k
1098
1099 CHARACTER(len=*), PARAMETER :: routinen = 'contract3_RI_to_doMOs'
1100
1101 INTEGER :: handle, i, iatom, ind(3), j, jatom, katom
1102 LOGICAL :: found, t_found
1103 REAL(dp) :: prefac
1104 REAL(dp), ALLOCATABLE, DIMENSION(:, :, :) :: iabc
1105 REAL(kind=dp), DIMENSION(:, :), POINTER :: pblock
1106 TYPE(dbcsr_type) :: work
1107 TYPE(dbt_iterator_type) :: iter
1108
1109 NULLIFY (pblock)
1110
1111 CALL timeset(routinen, handle)
1112
1113!$OMP PARALLEL DEFAULT(NONE) &
1114!$OMP SHARED(ab_Q,vec,mat_abIJ,atom_k) &
1115!$OMP PRIVATE(iter,ind,iatom,jatom,katom,prefac,iabc,t_found,found,pblock,i,j)
1116 CALL dbt_iterator_start(iter, ab_q)
1117 DO WHILE (dbt_iterator_blocks_left(iter))
1118 CALL dbt_iterator_next_block(iter, ind)
1119
1120 iatom = ind(1)
1121 jatom = ind(2)
1122 katom = ind(3)
1123
1124 IF (.NOT. atom_k == katom) cycle
1125
1126 prefac = 1.0_dp
1127 IF (iatom == jatom) prefac = 0.5_dp
1128
1129 CALL dbt_get_block(ab_q, ind, iabc, t_found)
1130
1131 CALL dbcsr_get_block_p(mat_abij, iatom, jatom, pblock, found)
1132 IF ((.NOT. found) .OR. (.NOT. t_found)) cycle
1133
1134 DO i = 1, SIZE(pblock, 1)
1135 DO j = 1, SIZE(pblock, 2)
1136!$OMP ATOMIC
1137 pblock(i, j) = pblock(i, j) + prefac*dot_product(vec(:), iabc(i, j, :))
1138 END DO
1139 END DO
1140
1141 DEALLOCATE (iabc)
1142 END DO !iter
1143 CALL dbt_iterator_stop(iter)
1144!$OMP END PARALLEL
1145
1146 !matrix only half filled => need to add its transpose
1147 CALL dbcsr_create(work, template=mat_abij)
1148 CALL dbcsr_transposed(work, mat_abij)
1149 CALL dbcsr_add(mat_abij, work, 1.0_dp, 1.0_dp)
1150 CALL dbcsr_release(work)
1151
1152 CALL timestop(handle)
1153
1154 END SUBROUTINE contract3_ri_to_domos
1155
1156! **************************************************************************************************
1157!> \brief Contraction of the 3-center integrals over index 1 and 2, for a given atom_k. The results
1158!> are stored in two matrices, such that (a,b are block indices):
1159!> mat_aIb(ab) = mat_aIb(ab) + sum j_b (i_aj_b|k)*v(j_b) and
1160!> mat_bIa(ba) = mat_bIa(ba) + sum i_a (i_aj_b|k)*v(i_a)
1161!> The block size of the columns of mat_aIb and the rows of mat_bIa are the size of k (RI)
1162!> \param ab_Q the tensor containing the 3-center integrals
1163!> \param vec the contraction coefficients
1164!> \param mat_aIb normal type dbcsr matrix
1165!> \param mat_bIa normal type dbcsr matrix
1166!> \param atom_k the atom for which we contract
1167!> It is assumed that the contraction coefficients for MO I are all on atom_k
1168!> We do the classic thing when we fill half the matrix and add its transposed to get the full
1169!> one, but here, the matrix is not symmetric, hence we explicitely have 2 input matrices
1170!> The distribution of the integrals and the normal dbcsr matrix are compatible out of the box
1171! **************************************************************************************************
1172 SUBROUTINE contract2_ao_to_domo_low(ab_Q, vec, mat_aIb, mat_bIa, atom_k)
1173
1174 TYPE(dbt_type) :: ab_q
1175 REAL(dp), DIMENSION(:), INTENT(IN) :: vec
1176 TYPE(dbcsr_type), INTENT(INOUT) :: mat_aib, mat_bia
1177 INTEGER, INTENT(IN) :: atom_k
1178
1179 CHARACTER(LEN=*), PARAMETER :: routinen = 'contract2_AO_to_doMO_low'
1180
1181 INTEGER :: handle, i, iatom, ind(3), j, jatom, &
1182 katom, s1, s2
1183 INTEGER, DIMENSION(:), POINTER :: atom_blk_size
1184 LOGICAL :: found, t_found
1185 REAL(dp), ALLOCATABLE, DIMENSION(:, :, :) :: iabc
1186 REAL(dp), DIMENSION(:, :), POINTER :: pblock
1187 TYPE(dbt_iterator_type) :: iter
1188
1189 NULLIFY (atom_blk_size, pblock)
1190
1191 CALL timeset(routinen, handle)
1192
1193 CALL dbcsr_get_info(mat_aib, row_blk_size=atom_blk_size)
1194
1195!$OMP PARALLEL DEFAULT(NONE) &
1196!$OMP SHARED(ab_Q,vec,mat_aIb,mat_bIa,atom_k,atom_blk_size) &
1197!$OMP PRIVATE(iter,ind,iatom,jatom,katom,iabc,t_found,found,s1,s2,j,i,pblock)
1198 CALL dbt_iterator_start(iter, ab_q)
1199 DO WHILE (dbt_iterator_blocks_left(iter))
1200 CALL dbt_iterator_next_block(iter, ind)
1201
1202 iatom = ind(1)
1203 jatom = ind(2)
1204 katom = ind(3)
1205
1206 IF (atom_k .NE. katom) cycle
1207
1208 CALL dbt_get_block(ab_q, ind, iabc, t_found)
1209 IF (.NOT. t_found) cycle
1210
1211 ! Deal with mat_aIb
1212 IF (jatom == atom_k) THEN
1213 s1 = atom_blk_size(iatom)
1214 s2 = SIZE(iabc, 3)
1215
1216 CALL dbcsr_get_block_p(matrix=mat_aib, row=iatom, col=jatom, block=pblock, found=found)
1217
1218 IF (found) THEN
1219 DO i = 1, s1
1220 DO j = 1, s2
1221!$OMP ATOMIC
1222 pblock(i, j) = pblock(i, j) + dot_product(vec, iabc(i, :, j))
1223 END DO
1224 END DO
1225 END IF
1226 END IF ! jatom == atom_k
1227
1228 ! Deal with mat_bIa, keep block diagonal empty
1229 IF (iatom == jatom) cycle
1230 IF (iatom == atom_k) THEN
1231 s1 = SIZE(iabc, 3)
1232 s2 = atom_blk_size(jatom)
1233
1234 CALL dbcsr_get_block_p(matrix=mat_bia, row=iatom, col=jatom, block=pblock, found=found)
1235
1236 IF (found) THEN
1237 DO i = 1, s1
1238 DO j = 1, s2
1239!$OMP ATOMIC
1240 pblock(i, j) = pblock(i, j) + dot_product(vec, iabc(:, j, i))
1241 END DO
1242 END DO
1243 END IF
1244 END IF !iatom== atom_k
1245
1246 DEALLOCATE (iabc)
1247 END DO !iter
1248 CALL dbt_iterator_stop(iter)
1249!$OMP END PARALLEL
1250
1251 CALL timestop(handle)
1252
1253 END SUBROUTINE contract2_ao_to_domo_low
1254
1255! **************************************************************************************************
1256!> \brief Multiply all the blocks of a contracted RI integral (aI|P) by a matrix of type (P|...|Q)
1257!> \param contr_int the integral array
1258!> \param PQ the smaller matrix to multiply all blocks
1259!> \note It is assumed that all non-zero blocks have the same number of columns. Can pass partial
1260!> arrays, e.g. contr_int(1:3)
1261! **************************************************************************************************
1262 SUBROUTINE ri_all_blocks_mm(contr_int, PQ)
1263
1264 TYPE(dbcsr_p_type), DIMENSION(:) :: contr_int
1265 REAL(dp), DIMENSION(:, :), INTENT(IN) :: pq
1266
1267 INTEGER :: iblk, imo, jblk, ndo_mo, s1, s2
1268 LOGICAL :: found
1269 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: work
1270 REAL(dp), DIMENSION(:, :), POINTER :: pblock
1271 TYPE(dbcsr_iterator_type) :: iter
1272
1273 NULLIFY (pblock)
1274
1275 ndo_mo = SIZE(contr_int)
1276
1277 DO imo = 1, ndo_mo
1278 CALL dbcsr_iterator_start(iter, contr_int(imo)%matrix)
1279 DO WHILE (dbcsr_iterator_blocks_left(iter))
1280
1281 CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk)
1282 CALL dbcsr_get_block_p(contr_int(imo)%matrix, iblk, jblk, pblock, found)
1283
1284 IF (found) THEN
1285 s1 = SIZE(pblock, 1)
1286 s2 = SIZE(pblock, 2)
1287 ALLOCATE (work(s1, s2))
1288 CALL dgemm('N', 'N', s1, s2, s2, 1.0_dp, pblock, s1, pq, s2, 0.0_dp, work, s1)
1289 CALL dcopy(s1*s2, work, 1, pblock, 1)
1290 DEALLOCATE (work)
1291 END IF
1292
1293 END DO ! dbcsr iterator
1294 CALL dbcsr_iterator_stop(iter)
1295 END DO !imo
1296
1297 END SUBROUTINE ri_all_blocks_mm
1298
1299! **************************************************************************************************
1300!> \brief Copies an (partial) array of contracted RI integrals into anoter one
1301!> \param new_int where the copy is stored
1302!> \param ref_int what is copied
1303!> \note Allocate the matrices of new_int if not done already
1304! **************************************************************************************************
1305 SUBROUTINE copy_ri_contr_int(new_int, ref_int)
1306
1307 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: new_int
1308 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(IN) :: ref_int
1309
1310 INTEGER :: iso, ndo_so
1311
1312 cpassert(SIZE(new_int) == SIZE(ref_int))
1313 ndo_so = SIZE(ref_int)
1314
1315 DO iso = 1, ndo_so
1316 IF (.NOT. ASSOCIATED(new_int(iso)%matrix)) ALLOCATE (new_int(iso)%matrix)
1317 CALL dbcsr_copy(new_int(iso)%matrix, ref_int(iso)%matrix)
1318 END DO
1319
1320 END SUBROUTINE copy_ri_contr_int
1321
1322! **************************************************************************************************
1323!> \brief Takes the product of contracted integrals and put them in a kernel matrix
1324!> \param kernel the matrix where the products are stored
1325!> \param lhs_int the left-hand side contracted integrals
1326!> \param rhs_int the right-hand side contracted integrals
1327!> \param quadrants on which quadrant(s) on the kernel matrix the product is stored
1328!> \param qs_env ...
1329!> \param eps_filter filter for dbcsr matrix multiplication
1330!> \param mo_transpose whether the MO blocks should be transpose, i.e. (aI|Jb) => (aJ|Ib)
1331!> \note It is assumed that the kerenl matrix is NOT symmetric
1332!> There are three quadrants, corresponding to 1: the upper-left (diagonal), 2: the
1333!> upper-right (off-diagonal) and 3: the lower-right (diagonal).
1334!> Need to finalize the kernel matrix after calling this routine (possibly multiple times)
1335! **************************************************************************************************
1336 SUBROUTINE ri_int_product(kernel, lhs_int, rhs_int, quadrants, qs_env, eps_filter, mo_transpose)
1337
1338 TYPE(dbcsr_type), INTENT(INOUT) :: kernel
1339 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(IN) :: lhs_int, rhs_int
1340 LOGICAL, DIMENSION(3), INTENT(IN) :: quadrants
1341 TYPE(qs_environment_type), POINTER :: qs_env
1342 REAL(dp), INTENT(IN), OPTIONAL :: eps_filter
1343 LOGICAL, INTENT(IN), OPTIONAL :: mo_transpose
1344
1345 INTEGER :: i, iblk, iso, j, jblk, jso, nblk, ndo_so
1346 LOGICAL :: found, my_mt
1347 REAL(dp), DIMENSION(:, :), POINTER :: pblock
1348 TYPE(dbcsr_iterator_type) :: iter
1349 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1350 TYPE(dbcsr_type) :: prod
1351
1352 NULLIFY (matrix_s, pblock)
1353
1354! Initialization
1355 cpassert(SIZE(lhs_int) == SIZE(rhs_int))
1356 cpassert(any(quadrants))
1357 ndo_so = SIZE(lhs_int)
1358 CALL get_qs_env(qs_env, matrix_s=matrix_s, natom=nblk)
1359 CALL dbcsr_create(prod, template=matrix_s(1)%matrix, matrix_type=dbcsr_type_no_symmetry)
1360 my_mt = .false.
1361 IF (PRESENT(mo_transpose)) my_mt = mo_transpose
1362
1363 ! The kernel matrix is symmetric (even if normal type) => only fill upper half on diagonal
1364 ! quadrants, but the whole thing on upper-right quadrant
1365 DO iso = 1, ndo_so
1366 DO jso = 1, ndo_so
1367
1368 ! If on-diagonal quadrants only, can skip jso < iso
1369 IF (.NOT. quadrants(2) .AND. jso < iso) cycle
1370
1371 i = iso; j = jso;
1372 IF (my_mt) THEN
1373 i = jso; j = iso;
1374 END IF
1375
1376 ! Take the product lhs*rhs^T
1377 CALL dbcsr_multiply('N', 'T', 1.0_dp, lhs_int(i)%matrix, rhs_int(j)%matrix, &
1378 0.0_dp, prod, filter_eps=eps_filter)
1379
1380 ! Loop over blocks of prod and fill kernel matrix => ok cuz same (but replicated) dist
1381 CALL dbcsr_iterator_start(iter, prod)
1382 DO WHILE (dbcsr_iterator_blocks_left(iter))
1383
1384 CALL dbcsr_iterator_next_block(iter, row=iblk, column=jblk)
1385 IF ((iso == jso .AND. jblk < iblk) .AND. .NOT. quadrants(2)) cycle
1386
1387 CALL dbcsr_get_block_p(prod, iblk, jblk, pblock, found)
1388
1389 IF (found) THEN
1390
1391 ! Case study on quadrant
1392 !upper-left
1393 IF (quadrants(1)) THEN
1394 CALL dbcsr_put_block(kernel, (iso - 1)*nblk + iblk, (jso - 1)*nblk + jblk, pblock)
1395 END IF
1396
1397 !upper-right
1398 IF (quadrants(2)) THEN
1399 CALL dbcsr_put_block(kernel, (iso - 1)*nblk + iblk, (ndo_so + jso - 1)*nblk + jblk, pblock)
1400 END IF
1401
1402 !lower-right
1403 IF (quadrants(3)) THEN
1404 CALL dbcsr_put_block(kernel, (ndo_so + iso - 1)*nblk + iblk, (ndo_so + jso - 1)*nblk + jblk, pblock)
1405 END IF
1406
1407 END IF
1408
1409 END DO ! dbcsr iterator
1410 CALL dbcsr_iterator_stop(iter)
1411
1412 END DO !jso
1413 END DO !iso
1414
1415! Clean-up
1416 CALL dbcsr_release(prod)
1417
1418 END SUBROUTINE ri_int_product
1419
1420END MODULE xas_tdp_kernel
dgemm
static void dgemm(const char transa, const char transb, const int m, const int n, const int k, const double alpha, const double *a, const int lda, const double *b, const int ldb, const double beta, double *c, const int ldc)
Convenient wrapper to hide Fortran nature of dgemm_, swapping a and b.
Definition grid_cpu_task_list.c:206
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
basis_set_types
Definition basis_set_types.F:15
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_transposed
subroutine, public dbcsr_transposed(transposed, normal, shallow_data_copy, transpose_distribution, use_distribution)
...
Definition cp_dbcsr_api.F:1219
cp_dbcsr_api::dbcsr_distribution_release
subroutine, public dbcsr_distribution_release(dist)
...
Definition cp_dbcsr_api.F:629
cp_dbcsr_api::dbcsr_distribution_new
subroutine, public dbcsr_distribution_new(dist, template, group, pgrid, row_dist, col_dist, reuse_arrays)
...
Definition cp_dbcsr_api.F:608
cp_dbcsr_api::dbcsr_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset)
...
Definition cp_dbcsr_api.F:956
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:930
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1027
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:517
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:679
cp_dbcsr_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1073
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_api::dbcsr_reserve_blocks
subroutine, public dbcsr_reserve_blocks(matrix, rows, cols)
...
Definition cp_dbcsr_api.F:1149
cp_dbcsr_api::dbcsr_get_stored_coordinates
subroutine, public dbcsr_get_stored_coordinates(matrix, row, column, processor)
...
Definition cp_dbcsr_api.F:897
cp_dbcsr_api::dbcsr_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:644
cp_dbcsr_api::dbcsr_finalize
subroutine, public dbcsr_finalize(matrix)
...
Definition cp_dbcsr_api.F:659
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:989
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1119
cp_dbcsr_api::dbcsr_complete_redistribute
subroutine, public dbcsr_complete_redistribute(matrix, redist)
...
Definition cp_dbcsr_api.F:317
cp_dbcsr_api::dbcsr_get_num_blocks
integer function, public dbcsr_get_num_blocks(matrix)
...
Definition cp_dbcsr_api.F:863
cp_dbcsr_api::dbcsr_put_block
subroutine, public dbcsr_put_block(matrix, row, col, block, summation)
...
Definition cp_dbcsr_api.F:1102
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
cp_dbcsr_api::dbcsr_distribution_get
subroutine, public dbcsr_distribution_get(dist, row_dist, col_dist, nrows, ncols, has_threads, group, mynode, numnodes, nprows, npcols, myprow, mypcol, pgrid, subgroups_defined, prow_group, pcol_group)
...
Definition cp_dbcsr_api.F:564
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_dist2d_to_dist
subroutine, public cp_dbcsr_dist2d_to_dist(dist2d, dist)
Creates a DBCSR distribution from a distribution_2d.
Definition cp_dbcsr_operations.F:419
dbt_api
This is the start of a dbt_api, all publically needed functions are exported here....
Definition dbt_api.F:17
distribution_2d_types
stores a mapping of 2D info (e.g. matrix) on a 2D processor distribution (i.e. blacs grid) where cpus...
Definition distribution_2d_types.F:15
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
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::get_particle_set
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)
Get the components of a particle set.
Definition particle_methods.F:98
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_integral_utils
Some utility functions for the calculation of integrals.
Definition qs_integral_utils.F:14
qs_integral_utils::basis_set_list_setup
subroutine, public basis_set_list_setup(basis_set_list, basis_type, qs_kind_set)
Set up an easy accessible list of the basis sets for all kinds.
Definition qs_integral_utils.F:149
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
util
All kind of helpful little routines.
Definition util.F:14
util::get_limit
pure integer function, dimension(2), public get_limit(m, n, me)
divide m entries into n parts, return size of part me
Definition util.F:333
xas_tdp_kernel
All the kernel specific subroutines for XAS TDP calculations.
Definition xas_tdp_kernel.F:13
xas_tdp_kernel::kernel_coulomb_xc
subroutine, public kernel_coulomb_xc(coul_ker, xc_ker, donor_state, xas_tdp_env, xas_tdp_control, qs_env)
Computes, if asked for it, the Coulomb and XC kernel matrices, in the usuall matrix format.
Definition xas_tdp_kernel.F:81
xas_tdp_kernel::contract2_ao_to_domo
subroutine, public contract2_ao_to_domo(contr_int, op_type, donor_state, xas_tdp_env, xas_tdp_control, qs_env)
Contract the ri 3-center integrals stored in a tensor with repect to the donor MOs coeffs,...
Definition xas_tdp_kernel.F:972
xas_tdp_kernel::kernel_exchange
subroutine, public kernel_exchange(ex_ker, donor_state, xas_tdp_env, xas_tdp_control, qs_env)
Computes the exact exchange kernel matrix using RI. Returns an array of 2 matrices,...
Definition xas_tdp_kernel.F:595
xas_tdp_kernel::reserve_contraction_blocks
subroutine, public reserve_contraction_blocks(matrices, ri_atom, qs_env)
Reserves the blocks in of a dbcsr matrix as needed for RI 3-center contraction (aI|P)
Definition xas_tdp_kernel.F:903
xas_tdp_kernel::ri_all_blocks_mm
subroutine, public ri_all_blocks_mm(contr_int, pq)
Multiply all the blocks of a contracted RI integral (aI|P) by a matrix of type (P|....
Definition xas_tdp_kernel.F:1263
xas_tdp_types
Define XAS TDP control type and associated create, release, etc subroutines, as well as XAS TDP envir...
Definition xas_tdp_types.F:13
xas_tdp_types::get_proc_batch_sizes
subroutine, public get_proc_batch_sizes(batch_size, nbatch, nex_atom, nprocs)
Uses heuristics to determine a good batching of the processros for fxc integration.
Definition xas_tdp_types.F:1427
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:94
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:180
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:186
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
distribution_2d_types::distribution_2d_type
distributes pairs on a 2d grid of processors
Definition distribution_2d_types.F:62
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
xas_tdp_types::donor_state_type
Type containing informations about a single donor state.
Definition xas_tdp_types.F:269
xas_tdp_types::xas_tdp_control_type
Type containing control information for TDP XAS calculations.
Definition xas_tdp_types.F:102
xas_tdp_types::xas_tdp_env_type
Type containing informations such as inputs and results for TDP XAS calculations.
Definition xas_tdp_types.F:194