Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief 3-center integrals machinery for the XAS_TDP method
10 : !> \author A. Bussy (03.2020)
11 : ! **************************************************************************************************
12 :
13 : MODULE xas_tdp_integrals
14 : USE OMP_LIB, ONLY: omp_get_max_threads,&
15 : omp_get_num_threads,&
16 : omp_get_thread_num
17 : USE ai_contraction_sphi, ONLY: ab_contract,&
18 : abc_contract_xsmm
19 : USE atomic_kind_types, ONLY: atomic_kind_type
20 : USE basis_set_types, ONLY: get_gto_basis_set,&
21 : gto_basis_set_p_type,&
22 : gto_basis_set_type
23 : USE cell_types, ONLY: cell_type
24 : USE constants_operator, ONLY: operator_coulomb
25 : USE cp_array_utils, ONLY: cp_1d_i_p_type,&
26 : cp_2d_r_p_type
27 : USE cp_blacs_env, ONLY: cp_blacs_env_type
28 : USE cp_dbcsr_api, ONLY: dbcsr_distribution_get,&
29 : dbcsr_distribution_release,&
30 : dbcsr_distribution_type
31 : USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist
32 : USE cp_eri_mme_interface, ONLY: cp_eri_mme_param,&
33 : cp_eri_mme_set_params
34 : USE cp_files, ONLY: close_file,&
35 : open_file
36 : USE dbt_api, ONLY: &
37 : dbt_create, dbt_distribution_destroy, dbt_distribution_new, dbt_distribution_type, &
38 : dbt_finalize, dbt_pgrid_create, dbt_pgrid_destroy, dbt_pgrid_type, dbt_put_block, &
39 : dbt_reserve_blocks, dbt_type
40 : USE distribution_1d_types, ONLY: distribution_1d_type
41 : USE distribution_2d_types, ONLY: distribution_2d_create,&
42 : distribution_2d_type
43 : USE eri_mme_integrate, ONLY: eri_mme_2c_integrate
44 : USE eri_mme_types, ONLY: eri_mme_init,&
45 : eri_mme_release
46 : USE gamma, ONLY: init_md_ftable
47 : USE generic_os_integrals, ONLY: int_operators_r12_ab_os
48 : USE input_constants, ONLY: do_potential_coulomb,&
49 : do_potential_id,&
50 : do_potential_short,&
51 : do_potential_truncated
52 : USE input_section_types, ONLY: section_vals_val_get
53 : USE kinds, ONLY: dp
54 : USE libint_2c_3c, ONLY: cutoff_screen_factor,&
55 : eri_2center,&
56 : eri_3center,&
57 : libint_potential_type
58 : USE libint_wrapper, ONLY: cp_libint_cleanup_2eri,&
59 : cp_libint_cleanup_3eri,&
60 : cp_libint_init_2eri,&
61 : cp_libint_init_3eri,&
62 : cp_libint_set_contrdepth,&
63 : cp_libint_t
64 : USE mathlib, ONLY: invmat_symm
65 : USE message_passing, ONLY: mp_comm_type,&
66 : mp_para_env_type
67 : USE molecule_types, ONLY: molecule_type
68 : USE orbital_pointers, ONLY: ncoset
69 : USE particle_methods, ONLY: get_particle_set
70 : USE particle_types, ONLY: particle_type
71 : USE qs_environment_types, ONLY: get_qs_env,&
72 : qs_environment_type
73 : USE qs_integral_utils, ONLY: basis_set_list_setup
74 : USE qs_kind_types, ONLY: get_qs_kind,&
75 : qs_kind_type
76 : USE qs_neighbor_list_types, ONLY: &
77 : get_iterator_info, get_neighbor_list_set_p, neighbor_list_iterate, &
78 : neighbor_list_iterator_create, neighbor_list_iterator_p_type, &
79 : neighbor_list_iterator_release, neighbor_list_set_p_type, nl_set_sub_iterator, &
80 : nl_sub_iterate, release_neighbor_list_sets
81 : USE qs_neighbor_lists, ONLY: atom2d_build,&
82 : atom2d_cleanup,&
83 : build_neighbor_lists,&
84 : local_atoms_type,&
85 : pair_radius_setup
86 : USE qs_o3c_types, ONLY: get_o3c_iterator_info,&
87 : init_o3c_container,&
88 : o3c_container_type,&
89 : o3c_iterate,&
90 : o3c_iterator_create,&
91 : o3c_iterator_release,&
92 : o3c_iterator_type,&
93 : release_o3c_container
94 : USE t_c_g0, ONLY: get_lmax_init,&
95 : init
96 : USE xas_tdp_types, ONLY: xas_tdp_control_type,&
97 : xas_tdp_env_type
98 : #include "./base/base_uses.f90"
99 :
100 : IMPLICIT NONE
101 : PRIVATE
102 :
103 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xas_tdp_integrals'
104 :
105 : PUBLIC :: create_pqX_tensor, fill_pqX_tensor, compute_ri_3c_coulomb, compute_ri_3c_exchange, &
106 : build_xas_tdp_3c_nl, build_xas_tdp_ovlp_nl, get_opt_3c_dist2d, &
107 : compute_ri_coulomb2_int, compute_ri_exchange2_int
108 :
109 : CONTAINS
110 :
111 : ! **************************************************************************************************
112 : !> \brief Prepares a tensor to hold 3-center integrals (pq|X), where p,q are distributed according
113 : !> to the given 2d dbcsr distribution of the given . The third dimension of the tensor is
114 : !> iteslf not distributed (i.e. the t_pgrid's third dimension has size 1). The blocks are
115 : !> reserved according to the neighbor lists
116 : !> \param pq_X the tensor to store the integrals
117 : !> \param ab_nl the 1st and 2nd center neighbor list
118 : !> \param ac_nl the 1st and 3rd center neighbor list
119 : !> \param matrix_dist ...
120 : !> \param blk_size_1 the block size in the first dimension
121 : !> \param blk_size_2 the block size in the second dimension
122 : !> \param blk_size_3 the block size in the third dimension
123 : !> \param only_bc_same_center only keep block if, for the corresponding integral (ab|c), b and c
124 : !> share the same center, i.e. r_bc = 0.0
125 : ! **************************************************************************************************
126 1452 : SUBROUTINE create_pqX_tensor(pq_X, ab_nl, ac_nl, matrix_dist, blk_size_1, blk_size_2, &
127 132 : blk_size_3, only_bc_same_center)
128 :
129 : TYPE(dbt_type), INTENT(OUT) :: pq_X
130 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
131 : POINTER :: ab_nl, ac_nl
132 : TYPE(dbcsr_distribution_type), INTENT(IN) :: matrix_dist
133 : INTEGER, DIMENSION(:), INTENT(IN) :: blk_size_1, blk_size_2, blk_size_3
134 : LOGICAL, INTENT(IN), OPTIONAL :: only_bc_same_center
135 :
136 : CHARACTER(len=*), PARAMETER :: routineN = 'create_pqX_tensor'
137 :
138 : INTEGER :: A, b, group_handle, handle, i, iatom, &
139 : ikind, jatom, katom, kkind, nblk, &
140 : nblk_3, nblk_per_thread, nkind
141 132 : INTEGER, ALLOCATABLE, DIMENSION(:) :: idx1, idx2, idx3
142 : INTEGER, DIMENSION(3) :: pdims
143 132 : INTEGER, DIMENSION(:), POINTER :: col_dist, row_dist
144 132 : INTEGER, DIMENSION(:, :), POINTER :: mat_pgrid
145 : LOGICAL :: my_sort_bc, symmetric
146 : REAL(dp), DIMENSION(3) :: rab, rac, rbc
147 1188 : TYPE(dbt_distribution_type) :: t_dist
148 396 : TYPE(dbt_pgrid_type) :: t_pgrid
149 : TYPE(mp_comm_type) :: group
150 : TYPE(neighbor_list_iterator_p_type), &
151 132 : DIMENSION(:), POINTER :: ab_iter, ac_iter
152 :
153 132 : NULLIFY (ab_iter, ac_iter, col_dist, row_dist, mat_pgrid)
154 :
155 132 : CALL timeset(routineN, handle)
156 :
157 132 : my_sort_bc = .FALSE.
158 132 : IF (PRESENT(only_bc_same_center)) my_sort_bc = only_bc_same_center
159 :
160 132 : CALL get_neighbor_list_set_p(ab_nl, symmetric=symmetric)
161 132 : CPASSERT(symmetric)
162 :
163 : !get 2D distribution info from matrix_dist
164 : CALL dbcsr_distribution_get(matrix_dist, pgrid=mat_pgrid, group=group_handle, &
165 132 : row_dist=row_dist, col_dist=col_dist)
166 132 : CALL group%set_handle(group_handle)
167 :
168 : !create the corresponding tensor proc grid and dist
169 132 : pdims(1) = SIZE(mat_pgrid, 1); pdims(2) = SIZE(mat_pgrid, 2); pdims(3) = 1
170 132 : CALL dbt_pgrid_create(group, pdims, t_pgrid)
171 :
172 132 : nblk_3 = SIZE(blk_size_3)
173 : CALL dbt_distribution_new(t_dist, t_pgrid, nd_dist_1=row_dist, nd_dist_2=col_dist, &
174 2572 : nd_dist_3=[(0, i=1, nblk_3)])
175 :
176 : !create the tensor itself.
177 : CALL dbt_create(pq_X, name="(pq|X)", dist=t_dist, map1_2d=[1, 2], map2_2d=[3], &
178 132 : blk_size_1=blk_size_1, blk_size_2=blk_size_2, blk_size_3=blk_size_3)
179 :
180 : !count the blocks to reserve !note: dbcsr takes care of only keeping unique indices
181 132 : CALL neighbor_list_iterator_create(ab_iter, ab_nl)
182 132 : CALL neighbor_list_iterator_create(ac_iter, ac_nl, search=.TRUE.)
183 132 : nblk = 0
184 17360 : DO WHILE (neighbor_list_iterate(ab_iter) == 0)
185 17228 : CALL get_iterator_info(ab_iter, ikind=ikind, iatom=iatom, nkind=nkind, r=rab)
186 :
187 50578 : DO kkind = 1, nkind
188 33218 : CALL nl_set_sub_iterator(ac_iter, ikind, kkind, iatom)
189 :
190 71754 : DO WHILE (nl_sub_iterate(ac_iter) == 0)
191 :
192 21308 : IF (my_sort_bc) THEN
193 : !we check for rbc or rac because of symmetry in ab_nl
194 690 : CALL get_iterator_info(ac_iter, r=rac)
195 2760 : rbc(:) = rac(:) - rab(:)
196 2979 : IF (.NOT. (ALL(ABS(rbc) .LE. 1.0E-8_dp) .OR. ALL(ABS(rac) .LE. 1.0E-8_dp))) CYCLE
197 :
198 : END IF
199 :
200 21308 : nblk = nblk + 1
201 : END DO !ac_iter
202 : END DO !kkind
203 : END DO !ab_iter
204 132 : CALL neighbor_list_iterator_release(ab_iter)
205 132 : CALL neighbor_list_iterator_release(ac_iter)
206 :
207 824 : ALLOCATE (idx1(nblk), idx2(nblk), idx3(nblk))
208 :
209 : !actually reserve the blocks
210 132 : CALL neighbor_list_iterator_create(ab_iter, ab_nl)
211 132 : CALL neighbor_list_iterator_create(ac_iter, ac_nl, search=.TRUE.)
212 132 : nblk = 0
213 17360 : DO WHILE (neighbor_list_iterate(ab_iter) == 0)
214 17228 : CALL get_iterator_info(ab_iter, ikind=ikind, iatom=iatom, jatom=jatom, nkind=nkind, r=rab)
215 :
216 50578 : DO kkind = 1, nkind
217 33218 : CALL nl_set_sub_iterator(ac_iter, ikind, kkind, iatom)
218 :
219 71754 : DO WHILE (nl_sub_iterate(ac_iter) == 0)
220 21308 : CALL get_iterator_info(ac_iter, jatom=katom, r=rac)
221 :
222 21308 : IF (my_sort_bc) THEN
223 : !we check for rbc or rac because of symmetry in ab_nl
224 690 : CALL get_iterator_info(ac_iter, r=rac)
225 2760 : rbc(:) = rac(:) - rab(:)
226 2979 : IF (.NOT. (ALL(ABS(rbc) .LE. 1.0E-8_dp) .OR. ALL(ABS(rac) .LE. 1.0E-8_dp))) CYCLE
227 :
228 : END IF
229 :
230 21018 : nblk = nblk + 1
231 :
232 21018 : idx1(nblk) = iatom
233 21018 : idx2(nblk) = jatom
234 21308 : idx3(nblk) = katom
235 :
236 : END DO !ac_iter
237 : END DO !kkind
238 : END DO !ab_iter
239 132 : CALL neighbor_list_iterator_release(ab_iter)
240 132 : CALL neighbor_list_iterator_release(ac_iter)
241 :
242 : !TODO: Parallelize creation of block list.
243 132 : !$OMP PARALLEL DEFAULT(NONE) SHARED(pq_X, nblk, idx1, idx2, idx3) PRIVATE(nblk_per_thread,A,b)
244 : nblk_per_thread = nblk/omp_get_num_threads() + 1
245 : a = omp_get_thread_num()*nblk_per_thread + 1
246 : b = MIN(a + nblk_per_thread, nblk)
247 : CALL dbt_reserve_blocks(pq_X, idx1(a:b), idx2(a:b), idx3(a:b))
248 : !$OMP END PARALLEL
249 132 : CALL dbt_finalize(pq_X)
250 :
251 : !clean-up
252 132 : CALL dbt_distribution_destroy(t_dist)
253 132 : CALL dbt_pgrid_destroy(t_pgrid)
254 :
255 132 : CALL timestop(handle)
256 :
257 660 : END SUBROUTINE create_pqX_tensor
258 :
259 : ! **************************************************************************************************
260 : !> \brief Fills the given 3 dimensional (pq|X) tensor with integrals
261 : !> \param pq_X the tensor to fill
262 : !> \param ab_nl the neighbor list for the first 2 centers
263 : !> \param ac_nl the neighbor list for the first and third centers
264 : !> \param basis_set_list_a basis sets for first center
265 : !> \param basis_set_list_b basis sets for second center
266 : !> \param basis_set_list_c basis sets for third center
267 : !> \param potential_parameter the operator for the integrals
268 : !> \param qs_env ...
269 : !> \param only_bc_same_center same as in create_pqX_tensor
270 : !> \param eps_screen threshold for possible screening
271 : !> \note The following indices are happily mixed within this routine: First center i,a,p
272 : !> Second center: j,b,q Third center: k,c,X
273 : ! **************************************************************************************************
274 132 : SUBROUTINE fill_pqX_tensor(pq_X, ab_nl, ac_nl, basis_set_list_a, basis_set_list_b, &
275 : basis_set_list_c, potential_parameter, qs_env, &
276 : only_bc_same_center, eps_screen)
277 :
278 : TYPE(dbt_type) :: pq_X
279 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
280 : POINTER :: ab_nl, ac_nl
281 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b, &
282 : basis_set_list_c
283 : TYPE(libint_potential_type) :: potential_parameter
284 : TYPE(qs_environment_type), POINTER :: qs_env
285 : LOGICAL, INTENT(IN), OPTIONAL :: only_bc_same_center
286 : REAL(dp), INTENT(IN), OPTIONAL :: eps_screen
287 :
288 : CHARACTER(len=*), PARAMETER :: routineN = 'fill_pqX_tensor'
289 :
290 : INTEGER :: egfa, egfb, egfc, handle, i, iatom, ibasis, ikind, ilist, imax, iset, jatom, &
291 : jkind, jset, katom, kkind, kset, m_max, max_nset, maxli, maxlj, maxlk, mepos, nbasis, &
292 : ncoa, ncob, ncoc, ni, nj, nk, nseta, nsetb, nsetc, nthread, sgfa, sgfb, sgfc, unit_id
293 132 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, lc_max, &
294 132 : lc_min, npgfa, npgfb, npgfc, nsgfa, &
295 132 : nsgfb, nsgfc
296 132 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb, first_sgfc
297 : LOGICAL :: do_screen, my_sort_bc
298 : REAL(dp) :: dij, dik, djk, my_eps_screen, ri(3), &
299 : rij(3), rik(3), rj(3), rjk(3), rk(3), &
300 : sabc_ext, screen_radius
301 132 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: ccp_buffer, cpp_buffer
302 132 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: max_contr, max_contra, max_contrb, &
303 132 : max_contrc
304 132 : REAL(dp), ALLOCATABLE, DIMENSION(:, :, :) :: iabc, sabc, work
305 132 : REAL(dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b, set_radius_c
306 132 : REAL(dp), DIMENSION(:, :), POINTER :: rpgf_a, rpgf_b, rpgf_c, zeta, zetb, zetc
307 132 : TYPE(cp_2d_r_p_type), DIMENSION(:, :), POINTER :: spb, spc, tspa
308 : TYPE(cp_libint_t) :: lib
309 132 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
310 : TYPE(gto_basis_set_type), POINTER :: basis_set, basis_set_a, basis_set_b, &
311 : basis_set_c
312 : TYPE(mp_para_env_type), POINTER :: para_env
313 : TYPE(o3c_container_type), POINTER :: o3c
314 : TYPE(o3c_iterator_type) :: o3c_iterator
315 :
316 132 : NULLIFY (basis_set, basis_set_list, para_env, la_max, la_min)
317 132 : NULLIFY (lb_max, lb_min, lc_max, lc_min, npgfa, npgfb, npgfc, nsgfa, nsgfb, nsgfc)
318 132 : NULLIFY (first_sgfa, first_sgfb, first_sgfc, set_radius_a, set_radius_b, set_radius_c)
319 132 : NULLIFY (rpgf_a, rpgf_b, rpgf_c, zeta, zetb, zetc)
320 132 : NULLIFY (basis_set_a, basis_set_b, basis_set_c, tspa, spb, spc)
321 :
322 132 : CALL timeset(routineN, handle)
323 :
324 : !Need the max l for each basis for libint (and overall max #of sets for screening)
325 132 : nbasis = SIZE(basis_set_list_a)
326 132 : max_nset = 0
327 132 : maxli = 0
328 344 : DO ibasis = 1, nbasis
329 : CALL get_gto_basis_set(gto_basis_set=basis_set_list_a(ibasis)%gto_basis_set, &
330 212 : maxl=imax, nset=iset, nsgf_set=nsgfa)
331 212 : maxli = MAX(maxli, imax)
332 344 : max_nset = MAX(max_nset, iset)
333 : END DO
334 : maxlj = 0
335 344 : DO ibasis = 1, nbasis
336 : CALL get_gto_basis_set(gto_basis_set=basis_set_list_b(ibasis)%gto_basis_set, &
337 212 : maxl=imax, nset=iset, nsgf_set=nsgfb, npgf=npgfb)
338 212 : maxlj = MAX(maxlj, imax)
339 344 : max_nset = MAX(max_nset, iset)
340 : END DO
341 : maxlk = 0
342 344 : DO ibasis = 1, nbasis
343 : CALL get_gto_basis_set(gto_basis_set=basis_set_list_c(ibasis)%gto_basis_set, &
344 212 : maxl=imax, nset=iset, npgf=npgfc)
345 212 : maxlk = MAX(maxlk, imax)
346 344 : max_nset = MAX(max_nset, iset)
347 : END DO
348 132 : m_max = maxli + maxlj + maxlk
349 :
350 : !Screening
351 132 : do_screen = .FALSE.
352 132 : IF (PRESENT(eps_screen)) THEN
353 42 : do_screen = .TRUE.
354 42 : my_eps_screen = eps_screen
355 : END IF
356 132 : screen_radius = 0.0_dp
357 132 : IF (potential_parameter%potential_type == do_potential_truncated .OR. &
358 : potential_parameter%potential_type == do_potential_short) THEN
359 :
360 12 : screen_radius = potential_parameter%cutoff_radius*cutoff_screen_factor
361 120 : ELSE IF (potential_parameter%potential_type == do_potential_coulomb) THEN
362 :
363 72 : screen_radius = 1000000.0_dp
364 : END IF
365 :
366 : !get maximum contraction values for abc_contract screening
367 132 : IF (do_screen) THEN
368 :
369 : !Allocate max_contraction arrays such that we have a specific value for each set/kind
370 0 : ALLOCATE (max_contr(max_nset, nbasis), max_contra(max_nset, nbasis), &
371 420 : max_contrb(max_nset, nbasis), max_contrc(max_nset, nbasis))
372 :
373 : !Not the most elegent, but better than copying 3 times the same
374 168 : DO ilist = 1, 3
375 :
376 126 : IF (ilist == 1) basis_set_list => basis_set_list_a
377 126 : IF (ilist == 2) basis_set_list => basis_set_list_b
378 126 : IF (ilist == 3) basis_set_list => basis_set_list_c
379 :
380 1392 : max_contr = 0.0_dp
381 :
382 330 : DO ibasis = 1, nbasis
383 204 : basis_set => basis_set_list(ibasis)%gto_basis_set
384 :
385 1018 : DO iset = 1, basis_set%nset
386 :
387 688 : ncoa = basis_set%npgf(iset)*ncoset(basis_set%lmax(iset))
388 688 : sgfa = basis_set%first_sgf(1, iset)
389 688 : egfa = sgfa + basis_set%nsgf_set(iset) - 1
390 :
391 : max_contr(iset, ibasis) = &
392 465504 : MAXVAL((/(SUM(ABS(basis_set%sphi(1:ncoa, i))), i=sgfa, egfa)/))
393 :
394 : END DO !iset
395 : END DO !ibasis
396 :
397 548 : IF (ilist == 1) max_contra(:, :) = max_contr(:, :)
398 548 : IF (ilist == 2) max_contrb(:, :) = max_contr(:, :)
399 590 : IF (ilist == 3) max_contrc(:, :) = max_contr(:, :)
400 : END DO !ilist
401 42 : DEALLOCATE (max_contr)
402 : END IF !do_screen
403 :
404 : !To minimize memory ops in contraction, we need to pre-allocate buffers, pre-tranpose sphi_a
405 : !and also trim sphi in general to have contiguous arrays
406 4776 : ALLOCATE (tspa(max_nset, nbasis), spb(max_nset, nbasis), spc(max_nset, nbasis))
407 344 : DO ibasis = 1, nbasis
408 1372 : DO iset = 1, max_nset
409 1028 : NULLIFY (tspa(iset, ibasis)%array)
410 1028 : NULLIFY (spb(iset, ibasis)%array)
411 1240 : NULLIFY (spc(iset, ibasis)%array)
412 : END DO
413 : END DO
414 :
415 528 : DO ilist = 1, 3
416 :
417 1164 : DO ibasis = 1, nbasis
418 636 : IF (ilist == 1) basis_set => basis_set_list_a(ibasis)%gto_basis_set
419 636 : IF (ilist == 2) basis_set => basis_set_list_b(ibasis)%gto_basis_set
420 636 : IF (ilist == 3) basis_set => basis_set_list_c(ibasis)%gto_basis_set
421 :
422 3128 : DO iset = 1, basis_set%nset
423 :
424 2096 : ncoa = basis_set%npgf(iset)*ncoset(basis_set%lmax(iset))
425 2096 : sgfa = basis_set%first_sgf(1, iset)
426 2096 : egfa = sgfa + basis_set%nsgf_set(iset) - 1
427 :
428 2732 : IF (ilist == 1) THEN
429 3192 : ALLOCATE (tspa(iset, ibasis)%array(basis_set%nsgf_set(iset), ncoa))
430 41750 : tspa(iset, ibasis)%array(:, :) = TRANSPOSE(basis_set%sphi(1:ncoa, sgfa:egfa))
431 1298 : ELSE IF (ilist == 2) THEN
432 3192 : ALLOCATE (spb(iset, ibasis)%array(ncoa, basis_set%nsgf_set(iset)))
433 36942 : spb(iset, ibasis)%array(:, :) = basis_set%sphi(1:ncoa, sgfa:egfa)
434 : ELSE
435 2000 : ALLOCATE (spc(iset, ibasis)%array(ncoa, basis_set%nsgf_set(iset)))
436 2179948 : spc(iset, ibasis)%array(:, :) = basis_set%sphi(1:ncoa, sgfa:egfa)
437 : END IF
438 :
439 : END DO !iset
440 : END DO !ibasis
441 : END DO !ilist
442 :
443 132 : my_sort_bc = .FALSE.
444 132 : IF (PRESENT(only_bc_same_center)) my_sort_bc = only_bc_same_center
445 :
446 : !Init the truncated Coulomb operator
447 132 : CALL get_qs_env(qs_env, para_env=para_env)
448 132 : IF (potential_parameter%potential_type == do_potential_truncated) THEN
449 :
450 : !open the file only if necessary
451 6 : IF (m_max > get_lmax_init()) THEN
452 0 : IF (para_env%mepos == 0) THEN
453 0 : CALL open_file(unit_number=unit_id, file_name=potential_parameter%filename)
454 : END IF
455 0 : CALL init(m_max, unit_id, para_env%mepos, para_env)
456 0 : IF (para_env%mepos == 0) THEN
457 0 : CALL close_file(unit_id)
458 : END IF
459 : END IF
460 : END IF
461 :
462 : !Inint the initial gamma function before the OMP region as it is not thread safe
463 132 : CALL init_md_ftable(nmax=m_max)
464 :
465 : !Strategy: we use the o3c iterator because it is OMP parallelized and also takes the
466 : ! only_bc_same_center argument. Only the dbcsr_put_block is critical
467 :
468 : nthread = 1
469 132 : !$ nthread = omp_get_max_threads()
470 :
471 132 : ALLOCATE (o3c)
472 : CALL init_o3c_container(o3c, 1, basis_set_list_a, basis_set_list_b, basis_set_list_c, &
473 132 : ab_nl, ac_nl, only_bc_same_center=my_sort_bc)
474 132 : CALL o3c_iterator_create(o3c, o3c_iterator, nthread=nthread)
475 :
476 : !$OMP PARALLEL DEFAULT(NONE) &
477 : !$OMP SHARED (pq_X,do_screen,max_nset,basis_set_list_a,max_contra,max_contrb,max_contrc,&
478 : !$OMP basis_set_list_b, basis_set_list_c,ncoset,screen_radius,potential_parameter,&
479 : !$OMP my_eps_screen,maxli,maxlj,maxlk,my_sort_bc,nthread,o3c,o3c_iterator,tspa,spb,spc) &
480 : !$OMP PRIVATE (lib,i,mepos,work,iset,ncoa,sgfa,egfa,nseta,iatom,ikind,jatom,jkind,katom,kkind,&
481 : !$OMP rij,rik,rjk,basis_set_a,nsetb,la_max,la_min,lb_max,lb_min,lc_max,lc_min,npgfa,&
482 : !$OMP npgfb,npgfc,nsgfa,nsgfb,nsgfc,ri,rk,first_sgfa,first_sgfb,first_sgfc,nsetc,&
483 : !$OMP set_radius_a,set_radius_b,set_radius_c,rj,rpgf_a,rpgf_b,rpgf_c,zeta,zetb,&
484 : !$OMP zetc,basis_set_b,basis_set_c,dij,dik,djk,ni,nj,nk,iabc,sabc,jset,kset,&
485 132 : !$OMP ncob,ncoc,sgfb,sgfc,egfb,egfc,sabc_ext,cpp_buffer,ccp_buffer)
486 :
487 : mepos = 0
488 : !$ mepos = omp_get_thread_num()
489 :
490 : !each thread need its own libint object (internals may change at different rates)
491 : CALL cp_libint_init_3eri(lib, MAX(maxli, maxlj, maxlk))
492 : CALL cp_libint_set_contrdepth(lib, 1)
493 :
494 : DO WHILE (o3c_iterate(o3c_iterator, mepos=mepos) == 0)
495 : CALL get_o3c_iterator_info(o3c_iterator, mepos=mepos, ikind=ikind, jkind=jkind, kkind=kkind, &
496 : iatom=iatom, jatom=jatom, katom=katom, rij=rij, rik=rik)
497 :
498 : !get first center basis info
499 : basis_set_a => basis_set_list_a(ikind)%gto_basis_set
500 : first_sgfa => basis_set_a%first_sgf
501 : la_max => basis_set_a%lmax
502 : la_min => basis_set_a%lmin
503 : npgfa => basis_set_a%npgf
504 : nseta = basis_set_a%nset
505 : nsgfa => basis_set_a%nsgf_set
506 : zeta => basis_set_a%zet
507 : rpgf_a => basis_set_a%pgf_radius
508 : set_radius_a => basis_set_a%set_radius
509 : ni = SUM(nsgfa)
510 : !second center basis info
511 : basis_set_b => basis_set_list_b(jkind)%gto_basis_set
512 : first_sgfb => basis_set_b%first_sgf
513 : lb_max => basis_set_b%lmax
514 : lb_min => basis_set_b%lmin
515 : npgfb => basis_set_b%npgf
516 : nsetb = basis_set_b%nset
517 : nsgfb => basis_set_b%nsgf_set
518 : zetb => basis_set_b%zet
519 : rpgf_b => basis_set_b%pgf_radius
520 : set_radius_b => basis_set_b%set_radius
521 : nj = SUM(nsgfb)
522 : !third center basis info
523 : basis_set_c => basis_set_list_c(kkind)%gto_basis_set
524 : first_sgfc => basis_set_c%first_sgf
525 : lc_max => basis_set_c%lmax
526 : lc_min => basis_set_c%lmin
527 : npgfc => basis_set_c%npgf
528 : nsetc = basis_set_c%nset
529 : nsgfc => basis_set_c%nsgf_set
530 : zetc => basis_set_c%zet
531 : rpgf_c => basis_set_c%pgf_radius
532 : set_radius_c => basis_set_c%set_radius
533 : nk = SUM(nsgfc)
534 :
535 : !position and distances, only relative pos matter for libint
536 : rjk = rik - rij
537 : ri = 0.0_dp
538 : rj = rij ! ri + rij
539 : rk = rik ! ri + rik
540 :
541 : djk = NORM2(rjk)
542 : dij = NORM2(rij)
543 : dik = NORM2(rik)
544 :
545 : !sgf integrals
546 : ALLOCATE (iabc(ni, nj, nk))
547 : iabc(:, :, :) = 0.0_dp
548 :
549 : DO iset = 1, nseta
550 : ncoa = npgfa(iset)*ncoset(la_max(iset))
551 : sgfa = first_sgfa(1, iset)
552 : egfa = sgfa + nsgfa(iset) - 1
553 :
554 : DO jset = 1, nsetb
555 : ncob = npgfb(jset)*ncoset(lb_max(jset))
556 : sgfb = first_sgfb(1, jset)
557 : egfb = sgfb + nsgfb(jset) - 1
558 :
559 : !screening (overlap)
560 : IF (set_radius_a(iset) + set_radius_b(jset) < dij) CYCLE
561 :
562 : DO kset = 1, nsetc
563 : ncoc = npgfc(kset)*ncoset(lc_max(kset))
564 : sgfc = first_sgfc(1, kset)
565 : egfc = sgfc + nsgfc(kset) - 1
566 :
567 : !screening (potential)
568 : IF (set_radius_a(iset) + set_radius_c(kset) + screen_radius < dik) CYCLE
569 : IF (set_radius_b(jset) + set_radius_c(kset) + screen_radius < djk) CYCLE
570 :
571 : !pgf integrals
572 : ALLOCATE (sabc(ncoa, ncob, ncoc))
573 : sabc(:, :, :) = 0.0_dp
574 :
575 : IF (do_screen) THEN
576 : CALL eri_3center(sabc, la_min(iset), la_max(iset), npgfa(iset), zeta(:, iset), &
577 : rpgf_a(:, iset), ri, lb_min(jset), lb_max(jset), npgfb(jset), &
578 : zetb(:, jset), rpgf_b(:, jset), rj, lc_min(kset), lc_max(kset), &
579 : npgfc(kset), zetc(:, kset), rpgf_c(:, kset), rk, dij, dik, &
580 : djk, lib, potential_parameter, int_abc_ext=sabc_ext)
581 : IF (my_eps_screen > sabc_ext*(max_contra(iset, ikind)* &
582 : max_contrb(jset, jkind)* &
583 : max_contrc(kset, kkind))) THEN
584 : DEALLOCATE (sabc)
585 : CYCLE
586 : END IF
587 : ELSE
588 : CALL eri_3center(sabc, la_min(iset), la_max(iset), npgfa(iset), zeta(:, iset), &
589 : rpgf_a(:, iset), ri, lb_min(jset), lb_max(jset), npgfb(jset), &
590 : zetb(:, jset), rpgf_b(:, jset), rj, lc_min(kset), lc_max(kset), &
591 : npgfc(kset), zetc(:, kset), rpgf_c(:, kset), rk, dij, dik, &
592 : djk, lib, potential_parameter)
593 : END IF
594 :
595 : ALLOCATE (work(nsgfa(iset), nsgfb(jset), nsgfc(kset)))
596 :
597 : CALL abc_contract_xsmm(work, sabc, tspa(iset, ikind)%array, spb(jset, jkind)%array, &
598 : spc(kset, kkind)%array, ncoa, ncob, ncoc, nsgfa(iset), &
599 : nsgfb(jset), nsgfc(kset), cpp_buffer, ccp_buffer)
600 :
601 : iabc(sgfa:egfa, sgfb:egfb, sgfc:egfc) = work(:, :, :)
602 : DEALLOCATE (sabc, work)
603 :
604 : END DO !kset
605 : END DO !jset
606 : END DO !iset
607 :
608 : !Add the integral to the proper tensor block
609 : !$OMP CRITICAL
610 : CALL dbt_put_block(pq_X, [iatom, jatom, katom], SHAPE(iabc), iabc, summation=.TRUE.)
611 : !$OMP END CRITICAL
612 :
613 : DEALLOCATE (iabc)
614 : END DO !o3c_iterator
615 :
616 : IF (ALLOCATED(ccp_buffer)) DEALLOCATE (ccp_buffer)
617 : IF (ALLOCATED(cpp_buffer)) DEALLOCATE (cpp_buffer)
618 :
619 : CALL cp_libint_cleanup_3eri(lib)
620 :
621 : !$OMP END PARALLEL
622 132 : CALL o3c_iterator_release(o3c_iterator)
623 132 : CALL release_o3c_container(o3c)
624 132 : DEALLOCATE (o3c)
625 :
626 780 : DO iset = 1, max_nset
627 1808 : DO ibasis = 1, nbasis
628 1028 : IF (ASSOCIATED(tspa(iset, ibasis)%array)) DEALLOCATE (tspa(iset, ibasis)%array)
629 1028 : IF (ASSOCIATED(spb(iset, ibasis)%array)) DEALLOCATE (spb(iset, ibasis)%array)
630 1676 : IF (ASSOCIATED(spc(iset, ibasis)%array)) DEALLOCATE (spc(iset, ibasis)%array)
631 : END DO
632 : END DO
633 132 : DEALLOCATE (tspa, spb, spc)
634 :
635 132 : CALL timestop(handle)
636 :
637 264 : END SUBROUTINE fill_pqX_tensor
638 :
639 : ! **************************************************************************************************
640 : !> \brief Builds a neighbor lists set for overlaping 2-center S_ab, where b is restricted on a
641 : !> a given list of atoms. Used for Coulomb RI where (aI|P) = sum_b C_bI (ab|P), where
642 : !> contraction coeff C_bI is assumed to be non-zero only on excited atoms
643 : !> \param ab_list the neighbor list
644 : !> \param basis_a basis set list for atom a
645 : !> \param basis_b basis set list for atom b
646 : !> \param qs_env ...
647 : !> \param excited_atoms the indices of the excited atoms on which b is centered
648 : !> \param ext_dist2d use an external distribution2d
649 : ! **************************************************************************************************
650 256 : SUBROUTINE build_xas_tdp_ovlp_nl(ab_list, basis_a, basis_b, qs_env, excited_atoms, ext_dist2d)
651 :
652 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
653 : POINTER :: ab_list
654 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_a, basis_b
655 : TYPE(qs_environment_type), POINTER :: qs_env
656 : INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: excited_atoms
657 : TYPE(distribution_2d_type), OPTIONAL, POINTER :: ext_dist2d
658 :
659 : INTEGER :: ikind, nkind
660 : LOGICAL :: my_restrictb
661 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: a_present, b_present
662 : REAL(dp) :: subcells
663 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: a_radius, b_radius
664 256 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
665 256 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
666 : TYPE(cell_type), POINTER :: cell
667 : TYPE(distribution_1d_type), POINTER :: distribution_1d
668 : TYPE(distribution_2d_type), POINTER :: distribution_2d
669 256 : TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
670 256 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
671 256 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
672 :
673 256 : NULLIFY (atomic_kind_set, distribution_1d, distribution_2d, molecule_set, particle_set, cell)
674 :
675 : ! Initialization
676 256 : CALL get_qs_env(qs_env, nkind=nkind)
677 256 : CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
678 :
679 256 : my_restrictb = .FALSE.
680 256 : IF (PRESENT(excited_atoms)) THEN
681 88 : my_restrictb = .TRUE.
682 : END IF
683 :
684 1024 : ALLOCATE (a_present(nkind), b_present(nkind))
685 662 : a_present = .FALSE.
686 662 : b_present = .FALSE.
687 1024 : ALLOCATE (a_radius(nkind), b_radius(nkind))
688 662 : a_radius = 0.0_dp
689 662 : b_radius = 0.0_dp
690 :
691 : ! Set up the radii
692 662 : DO ikind = 1, nkind
693 406 : IF (ASSOCIATED(basis_a(ikind)%gto_basis_set)) THEN
694 406 : a_present(ikind) = .TRUE.
695 406 : CALL get_gto_basis_set(basis_a(ikind)%gto_basis_set, kind_radius=a_radius(ikind))
696 : END IF
697 :
698 662 : IF (ASSOCIATED(basis_b(ikind)%gto_basis_set)) THEN
699 406 : b_present(ikind) = .TRUE.
700 406 : CALL get_gto_basis_set(basis_b(ikind)%gto_basis_set, kind_radius=b_radius(ikind))
701 : END IF
702 : END DO !ikind
703 :
704 1024 : ALLOCATE (pair_radius(nkind, nkind))
705 1404 : pair_radius = 0.0_dp
706 256 : CALL pair_radius_setup(a_present, b_present, a_radius, b_radius, pair_radius)
707 :
708 : ! Set up the nl
709 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, &
710 : distribution_2d=distribution_2d, local_particles=distribution_1d, &
711 256 : particle_set=particle_set, molecule_set=molecule_set)
712 :
713 : !use an external distribution_2d if required
714 256 : IF (PRESENT(ext_dist2d)) distribution_2d => ext_dist2d
715 :
716 1174 : ALLOCATE (atom2d(nkind))
717 : CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
718 256 : molecule_set, .FALSE., particle_set)
719 :
720 256 : IF (my_restrictb) THEN
721 :
722 : CALL build_neighbor_lists(ab_list, particle_set, atom2d, cell, pair_radius, subcells, &
723 88 : atomb_to_keep=excited_atoms, nlname="XAS_TDP_ovlp_nl")
724 :
725 : ELSE
726 :
727 : CALL build_neighbor_lists(ab_list, particle_set, atom2d, cell, pair_radius, subcells, &
728 168 : nlname="XAS_TDP_ovlp_nl")
729 :
730 : END IF
731 : ! Clean-up
732 256 : CALL atom2d_cleanup(atom2d)
733 :
734 512 : END SUBROUTINE build_xas_tdp_ovlp_nl
735 :
736 : ! **************************************************************************************************
737 : !> \brief Builds a neighbor lists set taylored for 3-center integral within XAS TDP, such that only
738 : !> excited atoms are taken into account for the list_c
739 : !> \param ac_list the neighbor list ready for 3-center integrals
740 : !> \param basis_a basis set list for atom a
741 : !> \param basis_c basis set list for atom c
742 : !> \param op_type to indicate whther the list should be built with overlap, Coulomb or else in mind
743 : !> \param qs_env ...
744 : !> \param excited_atoms the indices of the excited atoms to consider (if not given, all atoms are taken)
745 : !> \param x_range in case some truncated/screened operator is used, gives its range
746 : !> \param ext_dist2d external distribution_2d to be used
747 : !> \note Based on setup_neighbor_list with added features
748 : ! **************************************************************************************************
749 218 : SUBROUTINE build_xas_tdp_3c_nl(ac_list, basis_a, basis_c, op_type, qs_env, excited_atoms, &
750 : x_range, ext_dist2d)
751 :
752 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
753 : POINTER :: ac_list
754 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_a, basis_c
755 : INTEGER, INTENT(IN) :: op_type
756 : TYPE(qs_environment_type), POINTER :: qs_env
757 : INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: excited_atoms
758 : REAL(dp), INTENT(IN), OPTIONAL :: x_range
759 : TYPE(distribution_2d_type), OPTIONAL, POINTER :: ext_dist2d
760 :
761 : INTEGER :: ikind, nkind
762 : LOGICAL :: sort_atoms
763 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: a_present, c_present
764 : REAL(dp) :: subcells
765 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: a_radius, c_radius
766 218 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
767 218 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
768 : TYPE(cell_type), POINTER :: cell
769 : TYPE(distribution_1d_type), POINTER :: distribution_1d
770 : TYPE(distribution_2d_type), POINTER :: distribution_2d
771 218 : TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
772 218 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
773 218 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
774 :
775 218 : NULLIFY (atomic_kind_set, distribution_1d, distribution_2d, molecule_set, particle_set, cell)
776 :
777 : ! Initialization
778 218 : CALL get_qs_env(qs_env, nkind=nkind)
779 218 : CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
780 218 : sort_atoms = .FALSE.
781 218 : IF ((PRESENT(excited_atoms))) sort_atoms = .TRUE.
782 :
783 872 : ALLOCATE (a_present(nkind), c_present(nkind))
784 564 : a_present = .FALSE.
785 564 : c_present = .FALSE.
786 872 : ALLOCATE (a_radius(nkind), c_radius(nkind))
787 564 : a_radius = 0.0_dp
788 564 : c_radius = 0.0_dp
789 :
790 : ! Set up the radii, depending on the operator type
791 218 : IF (op_type == do_potential_id) THEN
792 :
793 : !overlap => use the kind radius for both a and c
794 352 : DO ikind = 1, nkind
795 : !orbital basis set
796 214 : IF (ASSOCIATED(basis_a(ikind)%gto_basis_set)) THEN
797 214 : a_present(ikind) = .TRUE.
798 214 : CALL get_gto_basis_set(basis_a(ikind)%gto_basis_set, kind_radius=a_radius(ikind))
799 : END IF
800 : !RI_XAS basis set
801 352 : IF (ASSOCIATED(basis_c(ikind)%gto_basis_set)) THEN
802 214 : c_present(ikind) = .TRUE.
803 214 : CALL get_gto_basis_set(basis_c(ikind)%gto_basis_set, kind_radius=c_radius(ikind))
804 : END IF
805 : END DO !ikind
806 :
807 80 : ELSE IF (op_type == do_potential_coulomb) THEN
808 :
809 : !Coulomb operator, virtually infinite range => set c_radius to arbitrarily large number
810 164 : DO ikind = 1, nkind
811 108 : IF (ASSOCIATED(basis_c(ikind)%gto_basis_set)) THEN
812 108 : c_present(ikind) = .TRUE.
813 108 : c_radius(ikind) = 1000000.0_dp
814 : END IF
815 164 : IF (ASSOCIATED(basis_a(ikind)%gto_basis_set)) a_present(ikind) = .TRUE.
816 : END DO !ikind
817 :
818 24 : ELSE IF (op_type == do_potential_truncated .OR. op_type == do_potential_short) THEN
819 :
820 : !Truncated coulomb/short range: set c_radius to x_range + the kind_radii
821 48 : DO ikind = 1, nkind
822 24 : IF (ASSOCIATED(basis_a(ikind)%gto_basis_set)) THEN
823 24 : a_present(ikind) = .TRUE.
824 24 : CALL get_gto_basis_set(basis_a(ikind)%gto_basis_set, kind_radius=a_radius(ikind))
825 : END IF
826 48 : IF (ASSOCIATED(basis_c(ikind)%gto_basis_set)) THEN
827 24 : c_present(ikind) = .TRUE.
828 24 : CALL get_gto_basis_set(basis_c(ikind)%gto_basis_set, kind_radius=c_radius(ikind))
829 24 : c_radius(ikind) = c_radius(ikind) + x_range
830 : END IF
831 : END DO !ikind
832 :
833 : ELSE
834 0 : CPABORT("Operator not known")
835 : END IF
836 :
837 872 : ALLOCATE (pair_radius(nkind, nkind))
838 1198 : pair_radius = 0.0_dp
839 218 : CALL pair_radius_setup(a_present, c_present, a_radius, c_radius, pair_radius)
840 :
841 : ! Actually setup the list
842 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, &
843 : distribution_2d=distribution_2d, local_particles=distribution_1d, &
844 218 : particle_set=particle_set, molecule_set=molecule_set)
845 :
846 : !use an external distribution_2d if required
847 218 : IF (PRESENT(ext_dist2d)) distribution_2d => ext_dist2d
848 :
849 1000 : ALLOCATE (atom2d(nkind))
850 : CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
851 218 : molecule_set, .FALSE., particle_set)
852 :
853 218 : IF (sort_atoms) THEN
854 : CALL build_neighbor_lists(ac_list, particle_set, atom2d, cell, pair_radius, subcells, &
855 : operator_type="ABC", atomb_to_keep=excited_atoms, &
856 218 : nlname="XAS_TDP_3c_nl")
857 : ELSE
858 : CALL build_neighbor_lists(ac_list, particle_set, atom2d, cell, pair_radius, subcells, &
859 0 : operator_type="ABC", nlname="XAS_TDP_3c_nl")
860 : END IF
861 :
862 : ! Clean-up
863 218 : CALL atom2d_cleanup(atom2d)
864 :
865 436 : END SUBROUTINE build_xas_tdp_3c_nl
866 :
867 : ! **************************************************************************************************
868 : !> \brief Returns an optimized distribution_2d for the given neighbor lists based on an evaluation
869 : !> of the cost of the corresponding 3-center integrals
870 : !> \param opt_3c_dist2d the optimized distribution_2d
871 : !> \param ab_list ...
872 : !> \param ac_list ...
873 : !> \param basis_set_a ...
874 : !> \param basis_set_b ...
875 : !> \param basis_set_c ...
876 : !> \param qs_env ...
877 : !> \param only_bc_same_center ...
878 : ! **************************************************************************************************
879 86 : SUBROUTINE get_opt_3c_dist2d(opt_3c_dist2d, ab_list, ac_list, basis_set_a, basis_set_b, &
880 : basis_set_c, qs_env, only_bc_same_center)
881 :
882 : TYPE(distribution_2d_type), POINTER :: opt_3c_dist2d
883 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
884 : POINTER :: ab_list, ac_list
885 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_a, basis_set_b, basis_set_c
886 : TYPE(qs_environment_type), POINTER :: qs_env
887 : LOGICAL, INTENT(IN), OPTIONAL :: only_bc_same_center
888 :
889 : CHARACTER(len=*), PARAMETER :: routineN = 'get_opt_3c_dist2d'
890 :
891 : INTEGER :: handle, i, iatom, ikind, ip, jatom, &
892 : jkind, kkind, mypcol, myprow, n, &
893 : natom, nkind, npcol, nprow, nsgfa, &
894 : nsgfb, nsgfc
895 86 : INTEGER, ALLOCATABLE, DIMENSION(:) :: nparticle_local_col, nparticle_local_row
896 86 : INTEGER, DIMENSION(:, :), POINTER :: col_dist, row_dist
897 : LOGICAL :: my_sort_bc
898 : REAL(dp) :: cost, rab(3), rac(3), rbc(3)
899 86 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: col_cost, col_proc_cost, row_cost, &
900 86 : row_proc_cost
901 86 : TYPE(cp_1d_i_p_type), DIMENSION(:), POINTER :: local_particle_col, local_particle_row
902 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
903 : TYPE(mp_para_env_type), POINTER :: para_env
904 : TYPE(neighbor_list_iterator_p_type), &
905 86 : DIMENSION(:), POINTER :: ab_iter, ac_iter
906 86 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
907 86 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
908 :
909 86 : NULLIFY (para_env, col_dist, row_dist, blacs_env, qs_kind_set, particle_set)
910 86 : NULLIFY (local_particle_col, local_particle_row, ab_iter, ac_iter)
911 :
912 86 : CALL timeset(routineN, handle)
913 :
914 : !Idea: create a,b and a,c nl_iterators in the original dist, then loop over them and compute the
915 : ! cost of each ab pairs and project on the col/row. Then distribute the atom col/row to
916 : ! the proc col/row in order to spread out the cost as much as possible
917 :
918 86 : my_sort_bc = .FALSE.
919 86 : IF (PRESENT(only_bc_same_center)) my_sort_bc = only_bc_same_center
920 :
921 : CALL get_qs_env(qs_env, natom=natom, para_env=para_env, blacs_env=blacs_env, &
922 86 : qs_kind_set=qs_kind_set, particle_set=particle_set, nkind=nkind)
923 :
924 86 : myprow = blacs_env%mepos(1) + 1
925 86 : mypcol = blacs_env%mepos(2) + 1
926 86 : nprow = blacs_env%num_pe(1)
927 86 : npcol = blacs_env%num_pe(2)
928 :
929 344 : ALLOCATE (col_cost(natom), row_cost(natom))
930 1320 : col_cost = 0.0_dp; row_cost = 0.0_dp
931 :
932 344 : ALLOCATE (row_dist(natom, 2), col_dist(natom, 2))
933 2726 : row_dist = 1; col_dist = 1
934 :
935 86 : CALL neighbor_list_iterator_create(ab_iter, ab_list)
936 86 : CALL neighbor_list_iterator_create(ac_iter, ac_list, search=.TRUE.)
937 1165 : DO WHILE (neighbor_list_iterate(ab_iter) == 0)
938 1079 : CALL get_iterator_info(ab_iter, ikind=ikind, jkind=jkind, iatom=iatom, jatom=jatom, r=rab)
939 :
940 2635 : DO kkind = 1, nkind
941 1470 : CALL nl_set_sub_iterator(ac_iter, ikind, kkind, iatom)
942 :
943 6887 : DO WHILE (nl_sub_iterate(ac_iter) == 0)
944 :
945 4338 : IF (my_sort_bc) THEN
946 : !only take a,b,c if b,c (or a,c because of symmetry) share the same center
947 690 : CALL get_iterator_info(ac_iter, r=rac)
948 2760 : rbc(:) = rac(:) - rab(:)
949 2979 : IF (.NOT. (ALL(ABS(rbc) .LE. 1.0E-8_dp) .OR. ALL(ABS(rac) .LE. 1.0E-8_dp))) CYCLE
950 :
951 : END IF
952 :
953 : !Use the size of integral as measure as contraciton cost seems to dominate
954 4048 : nsgfa = basis_set_a(ikind)%gto_basis_set%nsgf
955 4048 : nsgfb = basis_set_b(jkind)%gto_basis_set%nsgf
956 4048 : nsgfc = basis_set_c(kkind)%gto_basis_set%nsgf
957 :
958 4048 : cost = REAL(nsgfa*nsgfb*nsgfc, dp)
959 :
960 4048 : row_cost(iatom) = row_cost(iatom) + cost
961 4338 : col_cost(jatom) = col_cost(jatom) + cost
962 :
963 : END DO !ac_iter
964 : END DO !kkind
965 : END DO !ab_iter
966 86 : CALL neighbor_list_iterator_release(ab_iter)
967 86 : CALL neighbor_list_iterator_release(ac_iter)
968 :
969 86 : CALL para_env%sum(row_cost)
970 86 : CALL para_env%sum(col_cost)
971 :
972 : !Distribute the cost as evenly as possible
973 430 : ALLOCATE (col_proc_cost(npcol), row_proc_cost(nprow))
974 430 : col_proc_cost = 0.0_dp; row_proc_cost = 0.0_dp
975 660 : DO i = 1, natom
976 21340 : iatom = MAXLOC(row_cost, 1)
977 2296 : ip = MINLOC(row_proc_cost, 1)
978 574 : row_proc_cost(ip) = row_proc_cost(ip) + row_cost(iatom)
979 574 : row_dist(iatom, 1) = ip
980 574 : row_cost(iatom) = 0.0_dp
981 :
982 21340 : iatom = MAXLOC(col_cost, 1)
983 1722 : ip = MINLOC(col_proc_cost, 1)
984 574 : col_proc_cost(ip) = col_proc_cost(ip) + col_cost(iatom)
985 574 : col_dist(iatom, 1) = ip
986 660 : col_cost(iatom) = 0.0_dp
987 : END DO
988 :
989 : !the usual stuff
990 612 : ALLOCATE (local_particle_col(nkind), local_particle_row(nkind))
991 344 : ALLOCATE (nparticle_local_row(nkind), nparticle_local_col(nkind))
992 440 : nparticle_local_row = 0; nparticle_local_col = 0
993 :
994 660 : DO iatom = 1, natom
995 574 : ikind = particle_set(iatom)%atomic_kind%kind_number
996 :
997 574 : IF (row_dist(iatom, 1) == myprow) nparticle_local_row(ikind) = nparticle_local_row(ikind) + 1
998 660 : IF (col_dist(iatom, 1) == mypcol) nparticle_local_col(ikind) = nparticle_local_col(ikind) + 1
999 : END DO
1000 :
1001 220 : DO ikind = 1, nkind
1002 134 : n = nparticle_local_row(ikind)
1003 360 : ALLOCATE (local_particle_row(ikind)%array(n))
1004 :
1005 134 : n = nparticle_local_col(ikind)
1006 488 : ALLOCATE (local_particle_col(ikind)%array(n))
1007 : END DO
1008 :
1009 440 : nparticle_local_row = 0; nparticle_local_col = 0
1010 660 : DO iatom = 1, natom
1011 574 : ikind = particle_set(iatom)%atomic_kind%kind_number
1012 :
1013 574 : IF (row_dist(iatom, 1) == myprow) THEN
1014 287 : nparticle_local_row(ikind) = nparticle_local_row(ikind) + 1
1015 287 : local_particle_row(ikind)%array(nparticle_local_row(ikind)) = iatom
1016 : END IF
1017 660 : IF (col_dist(iatom, 1) == mypcol) THEN
1018 574 : nparticle_local_col(ikind) = nparticle_local_col(ikind) + 1
1019 574 : local_particle_col(ikind)%array(nparticle_local_col(ikind)) = iatom
1020 : END IF
1021 : END DO
1022 :
1023 : !Finally create the dist_2d
1024 660 : row_dist(:, 1) = row_dist(:, 1) - 1
1025 660 : col_dist(:, 1) = col_dist(:, 1) - 1
1026 : CALL distribution_2d_create(opt_3c_dist2d, row_distribution_ptr=row_dist, &
1027 : col_distribution_ptr=col_dist, local_rows_ptr=local_particle_row, &
1028 86 : local_cols_ptr=local_particle_col, blacs_env=blacs_env)
1029 :
1030 86 : CALL timestop(handle)
1031 :
1032 172 : END SUBROUTINE get_opt_3c_dist2d
1033 :
1034 : ! **************************************************************************************************
1035 : !> \brief Computes the RI exchange 3-center integrals (ab|c), where c is from the RI_XAS basis and
1036 : !> centered on excited atoms and kind. The operator used is that of the RI metric
1037 : !> \param ex_atoms excited atoms on which the third center is located
1038 : !> \param xas_tdp_env ...
1039 : !> \param xas_tdp_control ...
1040 : !> \param qs_env ...
1041 : !> \note This routine is called once for each excited atom. Because there are many different a,b
1042 : !> pairs involved, load balance is ok. This allows memory saving
1043 : ! **************************************************************************************************
1044 42 : SUBROUTINE compute_ri_3c_exchange(ex_atoms, xas_tdp_env, xas_tdp_control, qs_env)
1045 :
1046 : INTEGER, DIMENSION(:), INTENT(IN) :: ex_atoms
1047 : TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
1048 : TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
1049 : TYPE(qs_environment_type), POINTER :: qs_env
1050 :
1051 : CHARACTER(len=*), PARAMETER :: routineN = 'compute_ri_3c_exchange'
1052 :
1053 : INTEGER :: handle, natom, nkind
1054 : INTEGER, ALLOCATABLE, DIMENSION(:) :: blk_size_orb, blk_size_ri
1055 : TYPE(dbcsr_distribution_type) :: opt_dbcsr_dist
1056 42 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_orb, basis_set_ri
1057 : TYPE(mp_para_env_type), POINTER :: para_env
1058 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1059 42 : POINTER :: ab_list, ac_list
1060 42 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1061 42 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1062 :
1063 42 : NULLIFY (basis_set_ri, basis_set_orb, ac_list, ab_list, qs_kind_set, para_env, particle_set)
1064 :
1065 42 : CALL timeset(routineN, handle)
1066 :
1067 : ! Take what we need from the qs_env
1068 : CALL get_qs_env(qs_env, nkind=nkind, qs_kind_set=qs_kind_set, para_env=para_env, &
1069 42 : natom=natom, particle_set=particle_set)
1070 :
1071 : ! Build the basis set lists
1072 194 : ALLOCATE (basis_set_ri(nkind))
1073 194 : ALLOCATE (basis_set_orb(nkind))
1074 42 : CALL basis_set_list_setup(basis_set_ri, "RI_XAS", qs_kind_set)
1075 42 : CALL basis_set_list_setup(basis_set_orb, "ORB", qs_kind_set)
1076 :
1077 : ! Get the optimized distribution 2d for theses integrals (and store it in xas_tdp_env)
1078 42 : CALL build_xas_tdp_ovlp_nl(ab_list, basis_set_orb, basis_set_orb, qs_env)
1079 : CALL build_xas_tdp_3c_nl(ac_list, basis_set_orb, basis_set_ri, &
1080 : xas_tdp_control%ri_m_potential%potential_type, qs_env, &
1081 42 : excited_atoms=ex_atoms, x_range=xas_tdp_control%ri_m_potential%cutoff_radius)
1082 :
1083 : CALL get_opt_3c_dist2d(xas_tdp_env%opt_dist2d_ex, ab_list, ac_list, basis_set_orb, &
1084 42 : basis_set_orb, basis_set_ri, qs_env)
1085 42 : CALL release_neighbor_list_sets(ab_list)
1086 42 : CALL release_neighbor_list_sets(ac_list)
1087 :
1088 : ! Build the ab and ac centers neighbor lists based on the optimized distribution
1089 : CALL build_xas_tdp_ovlp_nl(ab_list, basis_set_orb, basis_set_orb, qs_env, &
1090 42 : ext_dist2d=xas_tdp_env%opt_dist2d_ex)
1091 : CALL build_xas_tdp_3c_nl(ac_list, basis_set_orb, basis_set_ri, &
1092 : xas_tdp_control%ri_m_potential%potential_type, qs_env, &
1093 : excited_atoms=ex_atoms, x_range=xas_tdp_control%ri_m_potential%cutoff_radius, &
1094 42 : ext_dist2d=xas_tdp_env%opt_dist2d_ex)
1095 :
1096 : ! Allocate, init and compute the integrals.
1097 210 : ALLOCATE (blk_size_orb(natom), blk_size_ri(natom))
1098 42 : CALL cp_dbcsr_dist2d_to_dist(xas_tdp_env%opt_dist2d_ex, opt_dbcsr_dist)
1099 42 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=blk_size_orb, basis=basis_set_orb)
1100 42 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=blk_size_ri, basis=basis_set_ri)
1101 :
1102 420 : ALLOCATE (xas_tdp_env%ri_3c_ex)
1103 : CALL create_pqX_tensor(xas_tdp_env%ri_3c_ex, ab_list, ac_list, opt_dbcsr_dist, blk_size_orb, &
1104 42 : blk_size_orb, blk_size_ri)
1105 : CALL fill_pqX_tensor(xas_tdp_env%ri_3c_ex, ab_list, ac_list, basis_set_orb, basis_set_orb, &
1106 : basis_set_ri, xas_tdp_control%ri_m_potential, qs_env, &
1107 42 : eps_screen=xas_tdp_control%eps_screen)
1108 :
1109 : ! Clean-up
1110 42 : CALL release_neighbor_list_sets(ab_list)
1111 42 : CALL release_neighbor_list_sets(ac_list)
1112 42 : CALL dbcsr_distribution_release(opt_dbcsr_dist)
1113 42 : DEALLOCATE (basis_set_ri, basis_set_orb)
1114 :
1115 : !not strictly necessary but avoid having any load unbalance here being reported in the
1116 : !timings for other routines
1117 42 : CALL para_env%sync()
1118 :
1119 42 : CALL timestop(handle)
1120 :
1121 126 : END SUBROUTINE compute_ri_3c_exchange
1122 :
1123 : ! **************************************************************************************************
1124 : !> \brief Computes the RI Coulomb 3-center integrals (ab|c), where c is from the RI_XAS basis and
1125 : !> centered on the excited atoms of xas_tdp_env
1126 : !> \param xas_tdp_env ...
1127 : !> \param qs_env ...
1128 : !> \note The ri_3c_coul tensor of xas_tdp_env is defined and allocated here. Only computed once
1129 : !> for the whole system (for optimized load balance). Ok because not too much memory needed
1130 : ! **************************************************************************************************
1131 44 : SUBROUTINE compute_ri_3c_coulomb(xas_tdp_env, qs_env)
1132 :
1133 : TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
1134 : TYPE(qs_environment_type), POINTER :: qs_env
1135 :
1136 : CHARACTER(len=*), PARAMETER :: routineN = 'compute_ri_3c_coulomb'
1137 :
1138 : INTEGER :: handle, natom, nkind
1139 : INTEGER, ALLOCATABLE, DIMENSION(:) :: blk_size_orb, blk_size_ri
1140 : TYPE(dbcsr_distribution_type) :: opt_dbcsr_dist
1141 44 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_orb, basis_set_ri
1142 : TYPE(libint_potential_type) :: pot
1143 : TYPE(mp_para_env_type), POINTER :: para_env
1144 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1145 44 : POINTER :: ab_list, ac_list
1146 44 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1147 44 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1148 :
1149 44 : NULLIFY (basis_set_ri, basis_set_orb, ac_list, ab_list, qs_kind_set, para_env, particle_set)
1150 :
1151 44 : CALL timeset(routineN, handle)
1152 :
1153 : ! Take what we need from the qs_env
1154 : CALL get_qs_env(qs_env, nkind=nkind, qs_kind_set=qs_kind_set, para_env=para_env, &
1155 44 : natom=natom, particle_set=particle_set)
1156 :
1157 : ! Build the basis set lists
1158 198 : ALLOCATE (basis_set_ri(nkind))
1159 198 : ALLOCATE (basis_set_orb(nkind))
1160 44 : CALL basis_set_list_setup(basis_set_ri, "RI_XAS", qs_kind_set)
1161 44 : CALL basis_set_list_setup(basis_set_orb, "ORB", qs_kind_set)
1162 :
1163 : ! Get the optimized distribution 2d for these integrals (and store it in xas_tdp_env)
1164 : CALL build_xas_tdp_ovlp_nl(ab_list, basis_set_orb, basis_set_orb, qs_env, &
1165 44 : excited_atoms=xas_tdp_env%ex_atom_indices)
1166 : CALL build_xas_tdp_3c_nl(ac_list, basis_set_orb, basis_set_ri, do_potential_id, &
1167 44 : qs_env, excited_atoms=xas_tdp_env%ex_atom_indices)
1168 : CALL get_opt_3c_dist2d(xas_tdp_env%opt_dist2d_coul, ab_list, ac_list, basis_set_orb, &
1169 44 : basis_set_orb, basis_set_ri, qs_env, only_bc_same_center=.TRUE.)
1170 44 : CALL release_neighbor_list_sets(ab_list)
1171 44 : CALL release_neighbor_list_sets(ac_list)
1172 :
1173 : ! Build a neighbor list for the ab centers. Assume (aI|c) = sum_b c_bI (ab|c), with c_bI only
1174 : ! non-zero for b centered on the same atom as c => build overlap nl, but only keeping b if centered
1175 : ! on an excited atom
1176 : CALL build_xas_tdp_ovlp_nl(ab_list, basis_set_orb, basis_set_orb, qs_env, &
1177 : excited_atoms=xas_tdp_env%ex_atom_indices, &
1178 44 : ext_dist2d=xas_tdp_env%opt_dist2d_coul)
1179 :
1180 : ! Build a neighbor list for the ac centers. Since we later contract as (aI|c) and we assume I is
1181 : ! very localized on the same atom as c, we take a,c as neighbors if they overlap
1182 : CALL build_xas_tdp_3c_nl(ac_list, basis_set_orb, basis_set_ri, do_potential_id, &
1183 : qs_env, excited_atoms=xas_tdp_env%ex_atom_indices, &
1184 44 : ext_dist2d=xas_tdp_env%opt_dist2d_coul)
1185 :
1186 : ! Allocate, init and compute the integrals
1187 220 : ALLOCATE (blk_size_orb(natom), blk_size_ri(natom))
1188 44 : CALL cp_dbcsr_dist2d_to_dist(xas_tdp_env%opt_dist2d_coul, opt_dbcsr_dist)
1189 44 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=blk_size_orb, basis=basis_set_orb)
1190 44 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=blk_size_ri, basis=basis_set_ri)
1191 : pot%potential_type = do_potential_coulomb
1192 :
1193 440 : ALLOCATE (xas_tdp_env%ri_3c_coul)
1194 : CALL create_pqX_tensor(xas_tdp_env%ri_3c_coul, ab_list, ac_list, opt_dbcsr_dist, blk_size_orb, &
1195 44 : blk_size_orb, blk_size_ri, only_bc_same_center=.TRUE.)
1196 : CALL fill_pqX_tensor(xas_tdp_env%ri_3c_coul, ab_list, ac_list, basis_set_orb, basis_set_orb, &
1197 44 : basis_set_ri, pot, qs_env, only_bc_same_center=.TRUE.)
1198 :
1199 : ! Clean-up
1200 44 : CALL release_neighbor_list_sets(ab_list)
1201 44 : CALL release_neighbor_list_sets(ac_list)
1202 44 : CALL dbcsr_distribution_release(opt_dbcsr_dist)
1203 44 : DEALLOCATE (basis_set_ri, basis_set_orb)
1204 :
1205 : !not strictly necessary but avoid having any load unbalance here being reported in the
1206 : !timings for other routines
1207 44 : CALL para_env%sync()
1208 :
1209 44 : CALL timestop(handle)
1210 :
1211 132 : END SUBROUTINE compute_ri_3c_coulomb
1212 :
1213 : ! **************************************************************************************************
1214 : !> \brief Computes the two-center Exchange integral needed for the RI in kernel calculation. Stores
1215 : !> the integrals in the xas_tdp_env as global (small) arrays. Does that for a given excited
1216 : !> kind. The quantity stored is M^-1 (P|Q) M^-1, where M is the RI metric. If the metric is
1217 : !> the same as the exchange potential, then we end up with the V-approximation (P|Q)^-1
1218 : !> By default (if no metric), the ri_m_potential is a copy of the x_potential
1219 : !> \param ex_kind ...
1220 : !> \param xas_tdp_env ...
1221 : !> \param xas_tdp_control ...
1222 : !> \param qs_env ...
1223 : !> \note Computes all these integrals in non-PBCs as we assume that the range is short enough that
1224 : !> atoms do not exchange with their periodic images
1225 : ! **************************************************************************************************
1226 42 : SUBROUTINE compute_ri_exchange2_int(ex_kind, xas_tdp_env, xas_tdp_control, qs_env)
1227 :
1228 : INTEGER, INTENT(IN) :: ex_kind
1229 : TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
1230 : TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
1231 : TYPE(qs_environment_type), POINTER :: qs_env
1232 :
1233 : INTEGER :: egfp, egfq, maxl, ncop, ncoq, nset, &
1234 : nsgf, pset, qset, sgfp, sgfq, unit_id
1235 42 : INTEGER, DIMENSION(:), POINTER :: lmax, lmin, npgf_set, nsgf_set
1236 42 : INTEGER, DIMENSION(:, :), POINTER :: first_sgf
1237 : REAL(dp) :: r(3)
1238 42 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: metric, pq, work
1239 42 : REAL(dp), DIMENSION(:, :), POINTER :: rpgf, sphi, zet
1240 : TYPE(cp_libint_t) :: lib
1241 : TYPE(gto_basis_set_type), POINTER :: ri_basis
1242 : TYPE(mp_para_env_type), POINTER :: para_env
1243 42 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1244 :
1245 42 : NULLIFY (ri_basis, qs_kind_set, para_env, lmin, lmax, npgf_set, zet, rpgf, first_sgf)
1246 42 : NULLIFY (sphi, nsgf_set)
1247 :
1248 : ! Initialization
1249 42 : CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, para_env=para_env)
1250 42 : IF (ASSOCIATED(xas_tdp_env%ri_inv_ex)) THEN
1251 4 : DEALLOCATE (xas_tdp_env%ri_inv_ex)
1252 : END IF
1253 :
1254 : ! Get the RI basis of interest and its quantum numbers
1255 42 : CALL get_qs_kind(qs_kind_set(ex_kind), basis_set=ri_basis, basis_type="RI_XAS")
1256 : CALL get_gto_basis_set(ri_basis, nsgf=nsgf, maxl=maxl, npgf=npgf_set, lmin=lmin, &
1257 : lmax=lmax, zet=zet, pgf_radius=rpgf, first_sgf=first_sgf, &
1258 42 : nsgf_set=nsgf_set, sphi=sphi, nset=nset)
1259 168 : ALLOCATE (metric(nsgf, nsgf))
1260 397238 : metric = 0.0_dp
1261 :
1262 42 : r = 0.0_dp
1263 :
1264 : !init the libint 2-center object
1265 42 : CALL cp_libint_init_2eri(lib, maxl)
1266 42 : CALL cp_libint_set_contrdepth(lib, 1)
1267 :
1268 : !make sure the truncted coulomb is initialized
1269 42 : IF (xas_tdp_control%ri_m_potential%potential_type == do_potential_truncated) THEN
1270 :
1271 6 : IF (2*maxl + 1 > get_lmax_init()) THEN
1272 6 : IF (para_env%mepos == 0) THEN
1273 3 : CALL open_file(unit_number=unit_id, file_name=xas_tdp_control%ri_m_potential%filename)
1274 : END IF
1275 6 : CALL init(2*maxl + 1, unit_id, para_env%mepos, para_env)
1276 6 : IF (para_env%mepos == 0) THEN
1277 3 : CALL close_file(unit_id)
1278 : END IF
1279 : END IF
1280 : END IF
1281 :
1282 : ! Compute the RI metric
1283 126 : DO pset = 1, nset
1284 84 : ncop = npgf_set(pset)*ncoset(lmax(pset))
1285 84 : sgfp = first_sgf(1, pset)
1286 84 : egfp = sgfp + nsgf_set(pset) - 1
1287 :
1288 294 : DO qset = 1, nset
1289 168 : ncoq = npgf_set(qset)*ncoset(lmax(qset))
1290 168 : sgfq = first_sgf(1, qset)
1291 168 : egfq = sgfq + nsgf_set(qset) - 1
1292 :
1293 672 : ALLOCATE (work(ncop, ncoq))
1294 1317508 : work = 0.0_dp
1295 :
1296 : CALL eri_2center(work, lmin(pset), lmax(pset), npgf_set(pset), zet(:, pset), rpgf(:, pset), &
1297 : r, lmin(qset), lmax(qset), npgf_set(qset), zet(:, qset), rpgf(:, qset), &
1298 168 : r, 0.0_dp, lib, xas_tdp_control%ri_m_potential)
1299 :
1300 : CALL ab_contract(metric(sgfp:egfp, sgfq:egfq), work, sphi(:, sgfp:), sphi(:, sgfq:), &
1301 168 : ncop, ncoq, nsgf_set(pset), nsgf_set(qset))
1302 :
1303 252 : DEALLOCATE (work)
1304 : END DO !qset
1305 : END DO !pset
1306 :
1307 : ! Inverting (to M^-1)
1308 42 : CALL invmat_symm(metric)
1309 :
1310 42 : IF (.NOT. xas_tdp_control%do_ri_metric) THEN
1311 :
1312 : !If no metric, then x_pot = ri_m_pot and (P|Q)^-1 = M^-1 (V-approximation)
1313 108 : ALLOCATE (xas_tdp_env%ri_inv_ex(nsgf, nsgf))
1314 374540 : xas_tdp_env%ri_inv_ex(:, :) = metric(:, :)
1315 36 : CALL cp_libint_cleanup_2eri(lib)
1316 36 : RETURN
1317 :
1318 : END IF
1319 :
1320 : !make sure the truncted coulomb is initialized
1321 6 : IF (xas_tdp_control%x_potential%potential_type == do_potential_truncated) THEN
1322 :
1323 2 : IF (2*maxl + 1 > get_lmax_init()) THEN
1324 0 : IF (para_env%mepos == 0) THEN
1325 0 : CALL open_file(unit_number=unit_id, file_name=xas_tdp_control%x_potential%filename)
1326 : END IF
1327 0 : CALL init(2*maxl + 1, unit_id, para_env%mepos, para_env)
1328 0 : IF (para_env%mepos == 0) THEN
1329 0 : CALL close_file(unit_id)
1330 : END IF
1331 : END IF
1332 : END IF
1333 :
1334 : ! Compute the proper exchange 2-center
1335 18 : ALLOCATE (pq(nsgf, nsgf))
1336 22698 : pq = 0.0_dp
1337 :
1338 18 : DO pset = 1, nset
1339 12 : ncop = npgf_set(pset)*ncoset(lmax(pset))
1340 12 : sgfp = first_sgf(1, pset)
1341 12 : egfp = sgfp + nsgf_set(pset) - 1
1342 :
1343 42 : DO qset = 1, nset
1344 24 : ncoq = npgf_set(qset)*ncoset(lmax(qset))
1345 24 : sgfq = first_sgf(1, qset)
1346 24 : egfq = sgfq + nsgf_set(qset) - 1
1347 :
1348 96 : ALLOCATE (work(ncop, ncoq))
1349 58824 : work = 0.0_dp
1350 :
1351 : CALL eri_2center(work, lmin(pset), lmax(pset), npgf_set(pset), zet(:, pset), rpgf(:, pset), &
1352 : r, lmin(qset), lmax(qset), npgf_set(qset), zet(:, qset), rpgf(:, qset), &
1353 24 : r, 0.0_dp, lib, xas_tdp_control%x_potential)
1354 :
1355 : CALL ab_contract(pq(sgfp:egfp, sgfq:egfq), work, sphi(:, sgfp:), sphi(:, sgfq:), &
1356 24 : ncop, ncoq, nsgf_set(pset), nsgf_set(qset))
1357 :
1358 36 : DEALLOCATE (work)
1359 : END DO !qset
1360 : END DO !pset
1361 :
1362 : ! Compute and store M^-1 (P|Q) M^-1
1363 18 : ALLOCATE (xas_tdp_env%ri_inv_ex(nsgf, nsgf))
1364 22698 : xas_tdp_env%ri_inv_ex = 0.0_dp
1365 :
1366 : CALL dgemm('N', 'N', nsgf, nsgf, nsgf, 1.0_dp, metric, nsgf, pq, nsgf, &
1367 6 : 0.0_dp, xas_tdp_env%ri_inv_ex, nsgf)
1368 : CALL dgemm('N', 'N', nsgf, nsgf, nsgf, 1.0_dp, xas_tdp_env%ri_inv_ex, nsgf, metric, nsgf, &
1369 6 : 0.0_dp, pq, nsgf)
1370 22698 : xas_tdp_env%ri_inv_ex(:, :) = pq(:, :)
1371 :
1372 6 : CALL cp_libint_cleanup_2eri(lib)
1373 :
1374 126 : END SUBROUTINE compute_ri_exchange2_int
1375 :
1376 : ! **************************************************************************************************
1377 : !> \brief Computes the two-center Coulomb integral needed for the RI in kernel calculation. Stores
1378 : !> the integrals (P|Q)^-1 in the xas_tdp_env as global (small) arrays. Does that for a given
1379 : !> excited kind
1380 : !> \param ex_kind ...
1381 : !> \param xas_tdp_env ...
1382 : !> \param xas_tdp_control ...
1383 : !> \param qs_env ...
1384 : ! **************************************************************************************************
1385 52 : SUBROUTINE compute_ri_coulomb2_int(ex_kind, xas_tdp_env, xas_tdp_control, qs_env)
1386 :
1387 : INTEGER, INTENT(IN) :: ex_kind
1388 : TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
1389 : TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
1390 : TYPE(qs_environment_type), POINTER :: qs_env
1391 :
1392 : INTEGER :: nsgf
1393 : TYPE(gto_basis_set_type), POINTER :: ri_basis
1394 52 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1395 :
1396 52 : NULLIFY (ri_basis, qs_kind_set)
1397 :
1398 : ! Initialization
1399 52 : CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set)
1400 52 : IF (ASSOCIATED(xas_tdp_env%ri_inv_coul)) THEN
1401 4 : DEALLOCATE (xas_tdp_env%ri_inv_coul)
1402 : END IF
1403 :
1404 : ! Get the RI basis of interest and its quantum numbers
1405 52 : CALL get_qs_kind(qs_kind_set(ex_kind), basis_set=ri_basis, basis_type="RI_XAS")
1406 52 : CALL get_gto_basis_set(ri_basis, nsgf=nsgf)
1407 208 : ALLOCATE (xas_tdp_env%ri_inv_coul(nsgf, nsgf))
1408 482860 : xas_tdp_env%ri_inv_coul = 0.0_dp
1409 :
1410 52 : IF (.NOT. xas_tdp_control%is_periodic) THEN
1411 : CALL int_operators_r12_ab_os(r12_operator=operator_coulomb, vab=xas_tdp_env%ri_inv_coul, &
1412 : rab=(/0.0_dp, 0.0_dp, 0.0_dp/), fba=ri_basis, fbb=ri_basis, &
1413 36 : calculate_forces=.FALSE.)
1414 36 : CPASSERT(ASSOCIATED(xas_tdp_control))
1415 : ELSE
1416 16 : CALL periodic_ri_coulomb2(xas_tdp_env%ri_inv_coul, ri_basis, qs_env)
1417 : END IF
1418 :
1419 : ! Inverting
1420 52 : CALL invmat_symm(xas_tdp_env%ri_inv_coul)
1421 :
1422 104 : END SUBROUTINE compute_ri_coulomb2_int
1423 :
1424 : ! **************************************************************************************************
1425 : !> \brief Computes the two-center inverse coulomb integral in the case of PBCs
1426 : !> \param ri_coul2 ...
1427 : !> \param ri_basis ...
1428 : !> \param qs_env ...
1429 : ! **************************************************************************************************
1430 16 : SUBROUTINE periodic_ri_coulomb2(ri_coul2, ri_basis, qs_env)
1431 :
1432 : REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: ri_coul2
1433 : TYPE(gto_basis_set_type), POINTER :: ri_basis
1434 : TYPE(qs_environment_type), POINTER :: qs_env
1435 :
1436 : INTEGER :: maxco, ncop, ncoq, nset, op, oq, ppgf, &
1437 : pset, qpgf, qset, sgfp, sgfq
1438 32 : INTEGER, DIMENSION(:), POINTER :: lmax, lmin, npgf, nsgf
1439 16 : INTEGER, DIMENSION(:, :), POINTER :: first_sgf
1440 : REAL(dp) :: r(3)
1441 16 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: hpq
1442 16 : REAL(dp), DIMENSION(:, :), POINTER :: sphi, zet
1443 : TYPE(cell_type), POINTER :: cell
1444 416 : TYPE(cp_eri_mme_param) :: mme_param
1445 : TYPE(mp_para_env_type), POINTER :: para_env
1446 16 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1447 :
1448 16 : NULLIFY (cell, qs_kind_set, lmin, lmax, nsgf, npgf, zet, sphi, first_sgf)
1449 :
1450 : ! Use eri_mme for this. Don't want to annoy the user with a full input section just for this
1451 : ! tiny bit => initialize our own eri_mme section with the defaults
1452 :
1453 16 : CALL get_qs_env(qs_env, cell=cell, qs_kind_set=qs_kind_set, para_env=para_env)
1454 :
1455 : CALL eri_mme_init(mme_param%par, n_minimax=20, cutoff=300.0_dp, do_calib_cutoff=.TRUE., &
1456 : cutoff_min=10.0_dp, cutoff_max=10000.0_dp, cutoff_eps=0.01_dp, &
1457 : cutoff_delta=0.9_dp, sum_precision=1.0E-12_dp, debug=.FALSE., &
1458 : debug_delta=1.0E-6_dp, debug_nsum=1000000, unit_nr=0, print_calib=.FALSE., &
1459 16 : do_error_est=.FALSE.)
1460 16 : mme_param%do_calib = .TRUE.
1461 :
1462 16 : CALL cp_eri_mme_set_params(mme_param, cell, qs_kind_set, basis_type_1="RI_XAS", para_env=para_env)
1463 :
1464 : CALL get_gto_basis_set(ri_basis, lmax=lmax, npgf=npgf, zet=zet, lmin=lmin, nset=nset, &
1465 16 : nsgf_set=nsgf, sphi=sphi, first_sgf=first_sgf, maxco=maxco)
1466 :
1467 16 : r = 0.0_dp
1468 64 : ALLOCATE (hpq(nset*maxco, nset*maxco))
1469 161616 : hpq = 0.0_dp
1470 :
1471 48 : DO pset = 1, nset
1472 32 : ncop = npgf(pset)*ncoset(lmax(pset))
1473 32 : sgfp = first_sgf(1, pset)
1474 :
1475 112 : DO qset = 1, nset
1476 64 : ncoq = npgf(qset)*ncoset(lmax(qset))
1477 64 : sgfq = first_sgf(1, qset)
1478 :
1479 608 : DO ppgf = 1, npgf(pset)
1480 544 : op = (pset - 1)*maxco + (ppgf - 1)*ncoset(lmax(pset))
1481 5232 : DO qpgf = 1, npgf(qset)
1482 4624 : oq = (qset - 1)*maxco + (qpgf - 1)*ncoset(lmax(qset))
1483 :
1484 : CALL eri_mme_2c_integrate(mme_param%par, lmin(pset), lmax(pset), lmin(qset), &
1485 : lmax(qset), zet(ppgf, pset), zet(qpgf, qset), r, hpq, &
1486 5168 : op, oq)
1487 :
1488 : END DO !qpgf
1489 : END DO ! ppgf
1490 :
1491 : !contraction into sgfs
1492 64 : op = (pset - 1)*maxco + 1
1493 64 : oq = (qset - 1)*maxco + 1
1494 :
1495 : CALL ab_contract(ri_coul2(sgfp:sgfp + nsgf(pset) - 1, sgfq:sgfq + nsgf(qset) - 1), &
1496 : hpq(op:op + ncop - 1, oq:oq + ncoq - 1), sphi(:, sgfp:), sphi(:, sgfq:), &
1497 96 : ncop, ncoq, nsgf(pset), nsgf(qset))
1498 :
1499 : END DO !qset
1500 : END DO !pset
1501 :
1502 : !celan-up
1503 16 : CALL eri_mme_release(mme_param%par)
1504 :
1505 64 : END SUBROUTINE periodic_ri_coulomb2
1506 :
1507 : END MODULE xas_tdp_integrals
|
