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 Utility method to build 3-center integrals for small cell GW
10 : ! **************************************************************************************************
11 : MODULE gw_integrals
12 : USE OMP_LIB, ONLY: omp_get_thread_num
13 : USE ai_contraction_sphi, ONLY: abc_contract_xsmm
14 : USE atomic_kind_types, ONLY: atomic_kind_type,&
15 : get_atomic_kind_set
16 : USE basis_set_types, ONLY: get_gto_basis_set,&
17 : gto_basis_set_p_type,&
18 : gto_basis_set_type
19 : USE cell_types, ONLY: cell_type,&
20 : get_cell,&
21 : pbc
22 : USE cp_array_utils, ONLY: cp_2d_r_p_type
23 : USE cp_control_types, ONLY: dft_control_type
24 : USE cp_files, ONLY: close_file,&
25 : open_file
26 : USE gamma, ONLY: init_md_ftable
27 : USE input_constants, ONLY: do_potential_coulomb,&
28 : do_potential_id,&
29 : do_potential_short,&
30 : do_potential_truncated
31 : USE kinds, ONLY: dp
32 : USE libint_2c_3c, ONLY: cutoff_screen_factor,&
33 : eri_3center,&
34 : libint_potential_type
35 : USE libint_wrapper, ONLY: cp_libint_cleanup_3eri,&
36 : cp_libint_init_3eri,&
37 : cp_libint_set_contrdepth,&
38 : cp_libint_t
39 : USE message_passing, ONLY: mp_para_env_type
40 : USE orbital_pointers, ONLY: ncoset
41 : USE particle_types, ONLY: particle_type
42 : USE qs_environment_types, ONLY: get_qs_env,&
43 : qs_environment_type
44 : USE qs_kind_types, ONLY: qs_kind_type
45 : USE t_c_g0, ONLY: get_lmax_init,&
46 : init
47 :
48 : !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num
49 : #include "./base/base_uses.f90"
50 :
51 : IMPLICIT NONE
52 :
53 : PRIVATE
54 :
55 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_integrals'
56 :
57 : PUBLIC :: build_3c_integral_block
58 :
59 : CONTAINS
60 :
61 : ! **************************************************************************************************
62 : !> \brief ...
63 : !> \param int_3c ...
64 : !> \param qs_env ...
65 : !> \param potential_parameter ...
66 : !> \param basis_j ...
67 : !> \param basis_k ...
68 : !> \param basis_i ...
69 : !> \param cell_j ...
70 : !> \param cell_k ...
71 : !> \param cell_i ...
72 : !> \param atom_j ...
73 : !> \param atom_k ...
74 : !> \param atom_i ...
75 : !> \param j_bf_start_from_atom ...
76 : !> \param k_bf_start_from_atom ...
77 : !> \param i_bf_start_from_atom ...
78 : ! **************************************************************************************************
79 71829 : SUBROUTINE build_3c_integral_block(int_3c, qs_env, potential_parameter, &
80 23943 : basis_j, basis_k, basis_i, &
81 : cell_j, cell_k, cell_i, atom_j, atom_k, atom_i, &
82 23943 : j_bf_start_from_atom, k_bf_start_from_atom, &
83 23943 : i_bf_start_from_atom)
84 :
85 : REAL(KIND=dp), DIMENSION(:, :, :) :: int_3c
86 : TYPE(qs_environment_type), POINTER :: qs_env
87 : TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
88 : TYPE(gto_basis_set_p_type), DIMENSION(:) :: basis_j, basis_k, basis_i
89 : INTEGER, DIMENSION(3), INTENT(IN), OPTIONAL :: cell_j, cell_k, cell_i
90 : INTEGER, INTENT(IN), OPTIONAL :: atom_j, atom_k, atom_i
91 : INTEGER, DIMENSION(:), OPTIONAL :: j_bf_start_from_atom, &
92 : k_bf_start_from_atom, &
93 : i_bf_start_from_atom
94 :
95 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_3c_integral_block'
96 :
97 : INTEGER :: at_i, at_j, at_k, block_end_i, block_end_j, block_end_k, block_start_i, &
98 : block_start_j, block_start_k, egfi, handle, i, i_offset, ibasis, ikind, ilist, imax, is, &
99 : iset, j_offset, jkind, js, jset, k_offset, kkind, ks, kset, m_max, max_ncoi, max_ncoj, &
100 : max_ncok, max_nset, max_nsgfi, max_nsgfj, max_nsgfk, maxli, maxlj, maxlk, natom, nbasis, &
101 : ncoi, ncoj, ncok, nseti, nsetj, nsetk, op_ij, op_jk, sgfi, sgfj, sgfk, unit_id
102 23943 : INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
103 : INTEGER, DIMENSION(3) :: my_cell_i, my_cell_j, my_cell_k
104 23943 : INTEGER, DIMENSION(:), POINTER :: lmax_i, lmax_j, lmax_k, lmin_i, lmin_j, &
105 23943 : lmin_k, npgfi, npgfj, npgfk, nsgfi, &
106 23943 : nsgfj, nsgfk
107 23943 : INTEGER, DIMENSION(:, :), POINTER :: first_sgf_i, first_sgf_j, first_sgf_k
108 : REAL(KIND=dp) :: dij, dik, djk, dr_ij, dr_ik, dr_jk, &
109 : kind_radius_i, kind_radius_j, &
110 : kind_radius_k, sijk_ext
111 23943 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: ccp_buffer, cpp_buffer, &
112 23943 : max_contraction_i, max_contraction_j, &
113 23943 : max_contraction_k
114 23943 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: sijk, sijk_contr
115 : REAL(KIND=dp), DIMENSION(3) :: ri, rij, rik, rj, rjk, rk
116 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat
117 23943 : REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius_i, set_radius_j, set_radius_k
118 23943 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: rpgf_i, rpgf_j, rpgf_k, sphi_i, sphi_j, &
119 23943 : sphi_k, zeti, zetj, zetk
120 23943 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
121 : TYPE(cell_type), POINTER :: cell
122 23943 : TYPE(cp_2d_r_p_type), DIMENSION(:, :), POINTER :: spi, spk, tspj
123 : TYPE(cp_libint_t) :: lib
124 : TYPE(dft_control_type), POINTER :: dft_control
125 : TYPE(gto_basis_set_type), POINTER :: basis_set
126 : TYPE(mp_para_env_type), POINTER :: para_env
127 23943 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
128 23943 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
129 :
130 23943 : CALL timeset(routineN, handle)
131 :
132 23943 : op_ij = potential_parameter%potential_type
133 23943 : op_jk = do_potential_id
134 :
135 23943 : dr_ij = 0.0_dp; dr_jk = 0.0_dp; dr_ik = 0.0_dp
136 :
137 23943 : IF (op_ij == do_potential_truncated .OR. op_ij == do_potential_short) THEN
138 23943 : dr_ij = potential_parameter%cutoff_radius*cutoff_screen_factor
139 23943 : dr_ik = potential_parameter%cutoff_radius*cutoff_screen_factor
140 0 : ELSEIF (op_ij == do_potential_coulomb) THEN
141 0 : dr_ij = 1000000.0_dp
142 0 : dr_ik = 1000000.0_dp
143 : END IF
144 :
145 23943 : NULLIFY (qs_kind_set, atomic_kind_set)
146 :
147 : ! get stuff
148 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, cell=cell, &
149 : natom=natom, dft_control=dft_control, para_env=para_env, &
150 23943 : particle_set=particle_set)
151 23943 : CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of)
152 23943 : CALL get_cell(cell=cell, h=hmat)
153 :
154 : !Need the max l for each basis for libint and max nset, nco and nsgf for LIBXSMM contraction
155 23943 : nbasis = SIZE(basis_i)
156 23943 : max_nsgfi = 0
157 23943 : max_ncoi = 0
158 23943 : max_nset = 0
159 23943 : maxli = 0
160 71817 : DO ibasis = 1, nbasis
161 : CALL get_gto_basis_set(gto_basis_set=basis_i(ibasis)%gto_basis_set, maxl=imax, &
162 47874 : nset=iset, nsgf_set=nsgfi, npgf=npgfi)
163 47874 : maxli = MAX(maxli, imax)
164 47874 : max_nset = MAX(max_nset, iset)
165 119727 : max_nsgfi = MAX(max_nsgfi, MAXVAL(nsgfi))
166 191544 : max_ncoi = MAX(max_ncoi, MAXVAL(npgfi)*ncoset(maxli))
167 : END DO
168 : max_nsgfj = 0
169 : max_ncoj = 0
170 : maxlj = 0
171 71817 : DO ibasis = 1, nbasis
172 : CALL get_gto_basis_set(gto_basis_set=basis_j(ibasis)%gto_basis_set, maxl=imax, &
173 47874 : nset=jset, nsgf_set=nsgfj, npgf=npgfj)
174 47874 : maxlj = MAX(maxlj, imax)
175 47874 : max_nset = MAX(max_nset, jset)
176 143610 : max_nsgfj = MAX(max_nsgfj, MAXVAL(nsgfj))
177 215427 : max_ncoj = MAX(max_ncoj, MAXVAL(npgfj)*ncoset(maxlj))
178 : END DO
179 : max_nsgfk = 0
180 : max_ncok = 0
181 : maxlk = 0
182 71817 : DO ibasis = 1, nbasis
183 : CALL get_gto_basis_set(gto_basis_set=basis_k(ibasis)%gto_basis_set, maxl=imax, &
184 47874 : nset=kset, nsgf_set=nsgfk, npgf=npgfk)
185 47874 : maxlk = MAX(maxlk, imax)
186 47874 : max_nset = MAX(max_nset, kset)
187 143610 : max_nsgfk = MAX(max_nsgfk, MAXVAL(nsgfk))
188 215427 : max_ncok = MAX(max_ncok, MAXVAL(npgfk)*ncoset(maxlk))
189 : END DO
190 23943 : m_max = maxli + maxlj + maxlk
191 :
192 : !To minimize expensive memory opsand generally optimize contraction, pre-allocate
193 : !contiguous sphi arrays (and transposed in the cas of sphi_i)
194 :
195 23943 : NULLIFY (tspj, spi, spk)
196 766104 : ALLOCATE (spi(max_nset, nbasis), tspj(max_nset, nbasis), spk(max_nset, nbasis))
197 :
198 71817 : DO ibasis = 1, nbasis
199 215463 : DO iset = 1, max_nset
200 143646 : NULLIFY (spi(iset, ibasis)%array)
201 143646 : NULLIFY (tspj(iset, ibasis)%array)
202 :
203 191520 : NULLIFY (spk(iset, ibasis)%array)
204 : END DO
205 : END DO
206 :
207 95772 : DO ilist = 1, 3
208 239394 : DO ibasis = 1, nbasis
209 143622 : IF (ilist == 1) basis_set => basis_i(ibasis)%gto_basis_set
210 143622 : IF (ilist == 2) basis_set => basis_j(ibasis)%gto_basis_set
211 143622 : IF (ilist == 3) basis_set => basis_k(ibasis)%gto_basis_set
212 :
213 478776 : DO iset = 1, basis_set%nset
214 :
215 263325 : ncoi = basis_set%npgf(iset)*ncoset(basis_set%lmax(iset))
216 263325 : sgfi = basis_set%first_sgf(1, iset)
217 263325 : egfi = sgfi + basis_set%nsgf_set(iset) - 1
218 :
219 406947 : IF (ilist == 1) THEN
220 287412 : ALLOCATE (spi(iset, ibasis)%array(ncoi, basis_set%nsgf_set(iset)))
221 982407 : spi(iset, ibasis)%array(:, :) = basis_set%sphi(1:ncoi, sgfi:egfi)
222 :
223 191472 : ELSE IF (ilist == 2) THEN
224 382944 : ALLOCATE (tspj(iset, ibasis)%array(basis_set%nsgf_set(iset), ncoi))
225 6030960 : tspj(iset, ibasis)%array(:, :) = TRANSPOSE(basis_set%sphi(1:ncoi, sgfi:egfi))
226 :
227 : ELSE
228 382944 : ALLOCATE (spk(iset, ibasis)%array(ncoi, basis_set%nsgf_set(iset)))
229 5121438 : spk(iset, ibasis)%array(:, :) = basis_set%sphi(1:ncoi, sgfi:egfi)
230 : END IF
231 :
232 : END DO !iset
233 : END DO !ibasis
234 : END DO !ilist
235 :
236 : !Init the truncated Coulomb operator
237 23943 : IF (op_ij == do_potential_truncated .OR. op_jk == do_potential_truncated) THEN
238 :
239 23943 : IF (m_max > get_lmax_init()) THEN
240 6 : IF (para_env%mepos == 0) THEN
241 3 : CALL open_file(unit_number=unit_id, file_name=potential_parameter%filename)
242 : END IF
243 6 : CALL init(m_max, unit_id, para_env%mepos, para_env)
244 6 : IF (para_env%mepos == 0) THEN
245 3 : CALL close_file(unit_id)
246 : END IF
247 : END IF
248 : END IF
249 :
250 23943 : CALL init_md_ftable(nmax=m_max)
251 :
252 23943 : CALL cp_libint_init_3eri(lib, MAX(maxli, maxlj, maxlk))
253 23943 : CALL cp_libint_set_contrdepth(lib, 1)
254 :
255 : !pre-allocate contraction buffers
256 119715 : ALLOCATE (cpp_buffer(max_nsgfj*max_ncok), ccp_buffer(max_nsgfj*max_nsgfk*max_ncoi))
257 1406271 : int_3c(:, :, :) = 0.0_dp
258 :
259 : ! loop over all RI atoms
260 88704 : DO at_i = 1, natom
261 :
262 : ! loop over all AO atoms
263 268851 : DO at_j = 1, natom
264 :
265 : ! loop over all AO atoms
266 757077 : DO at_k = 1, natom
267 :
268 512169 : IF (PRESENT(atom_i)) THEN
269 512073 : IF (at_i .NE. atom_i) CYCLE
270 : END IF
271 180195 : IF (PRESENT(atom_j)) THEN
272 180099 : IF (at_j .NE. atom_j) CYCLE
273 : END IF
274 64833 : IF (PRESENT(atom_k)) THEN
275 64737 : IF (at_k .NE. atom_k) CYCLE
276 : END IF
277 :
278 24027 : my_cell_i(1:3) = 0
279 24027 : IF (PRESENT(cell_i)) my_cell_i(1:3) = cell_i(1:3)
280 24027 : my_cell_j(1:3) = 0
281 24027 : IF (PRESENT(cell_j)) my_cell_j(1:3) = cell_j(1:3)
282 24027 : my_cell_k(1:3) = 0
283 24027 : IF (PRESENT(cell_k)) my_cell_k(1:3) = cell_k(1:3)
284 :
285 480540 : ri = pbc(particle_set(at_i)%r(1:3), cell) + MATMUL(hmat, REAL(my_cell_i, dp))
286 480540 : rj = pbc(particle_set(at_j)%r(1:3), cell) + MATMUL(hmat, REAL(my_cell_j, dp))
287 480540 : rk = pbc(particle_set(at_k)%r(1:3), cell) + MATMUL(hmat, REAL(my_cell_k, dp))
288 :
289 96108 : rjk(1:3) = rk(1:3) - rj(1:3)
290 96108 : rij(1:3) = rj(1:3) - ri(1:3)
291 96108 : rik(1:3) = rk(1:3) - ri(1:3)
292 :
293 96108 : djk = NORM2(rjk)
294 96108 : dij = NORM2(rij)
295 96108 : dik = NORM2(rik)
296 :
297 24027 : ikind = kind_of(at_i)
298 24027 : jkind = kind_of(at_j)
299 24027 : kkind = kind_of(at_k)
300 :
301 : CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, first_sgf=first_sgf_i, &
302 : lmax=lmax_i, lmin=lmin_i, npgf=npgfi, nset=nseti, &
303 : nsgf_set=nsgfi, pgf_radius=rpgf_i, set_radius=set_radius_i, &
304 24027 : sphi=sphi_i, zet=zeti, kind_radius=kind_radius_i)
305 :
306 : CALL get_gto_basis_set(basis_j(jkind)%gto_basis_set, first_sgf=first_sgf_j, &
307 : lmax=lmax_j, lmin=lmin_j, npgf=npgfj, nset=nsetj, &
308 : nsgf_set=nsgfj, pgf_radius=rpgf_j, set_radius=set_radius_j, &
309 24027 : sphi=sphi_j, zet=zetj, kind_radius=kind_radius_j)
310 :
311 : CALL get_gto_basis_set(basis_k(kkind)%gto_basis_set, first_sgf=first_sgf_k, &
312 : lmax=lmax_k, lmin=lmin_k, npgf=npgfk, nset=nsetk, &
313 : nsgf_set=nsgfk, pgf_radius=rpgf_k, set_radius=set_radius_k, &
314 24027 : sphi=sphi_k, zet=zetk, kind_radius=kind_radius_k)
315 :
316 24027 : IF (kind_radius_j + kind_radius_i + dr_ij < dij) CYCLE
317 12465 : IF (kind_radius_j + kind_radius_k + dr_jk < djk) CYCLE
318 6835 : IF (kind_radius_k + kind_radius_i + dr_ik < dik) CYCLE
319 :
320 14433 : ALLOCATE (max_contraction_i(nseti))
321 11855 : max_contraction_i = 0.0_dp
322 11855 : DO iset = 1, nseti
323 7044 : sgfi = first_sgf_i(1, iset)
324 : max_contraction_i(iset) = MAXVAL((/(SUM(ABS(sphi_i(:, i))), i=sgfi, &
325 78209 : sgfi + nsgfi(iset) - 1)/))
326 : END DO
327 :
328 14433 : ALLOCATE (max_contraction_j(nsetj))
329 14518 : max_contraction_j = 0.0_dp
330 14518 : DO jset = 1, nsetj
331 9707 : sgfj = first_sgf_j(1, jset)
332 : max_contraction_j(jset) = MAXVAL((/(SUM(ABS(sphi_j(:, i))), i=sgfj, &
333 298025 : sgfj + nsgfj(jset) - 1)/))
334 : END DO
335 :
336 14433 : ALLOCATE (max_contraction_k(nsetk))
337 14518 : max_contraction_k = 0.0_dp
338 14518 : DO kset = 1, nsetk
339 9707 : sgfk = first_sgf_k(1, kset)
340 : max_contraction_k(kset) = MAXVAL((/(SUM(ABS(sphi_k(:, i))), i=sgfk, &
341 298025 : sgfk + nsgfk(kset) - 1)/))
342 : END DO
343 :
344 11855 : DO iset = 1, nseti
345 :
346 25715 : DO jset = 1, nsetj
347 :
348 13860 : IF (set_radius_j(jset) + set_radius_i(iset) + dr_ij < dij) CYCLE
349 :
350 41124 : DO kset = 1, nsetk
351 :
352 22752 : IF (set_radius_j(jset) + set_radius_k(kset) + dr_jk < djk) CYCLE
353 17426 : IF (set_radius_k(kset) + set_radius_i(iset) + dr_ik < dik) CYCLE
354 :
355 15112 : ncoi = npgfi(iset)*ncoset(lmax_i(iset))
356 15112 : ncoj = npgfj(jset)*ncoset(lmax_j(jset))
357 15112 : ncok = npgfk(kset)*ncoset(lmax_k(kset))
358 :
359 15112 : sgfi = first_sgf_i(1, iset)
360 15112 : sgfj = first_sgf_j(1, jset)
361 15112 : sgfk = first_sgf_k(1, kset)
362 :
363 15112 : IF (ncoj*ncok*ncoi .LE. 0) CYCLE
364 75560 : ALLOCATE (sijk(ncoj, ncok, ncoi))
365 2036647 : sijk(:, :, :) = 0.0_dp
366 :
367 15112 : is = iset
368 15112 : js = jset
369 15112 : ks = kset
370 :
371 : CALL eri_3center(sijk, &
372 : lmin_j(js), lmax_j(js), npgfj(js), zetj(:, js), &
373 : rpgf_j(:, js), rj, &
374 : lmin_k(ks), lmax_k(ks), npgfk(ks), zetk(:, ks), &
375 : rpgf_k(:, ks), rk, &
376 : lmin_i(is), lmax_i(is), npgfi(is), zeti(:, is), &
377 : rpgf_i(:, is), ri, &
378 : djk, dij, dik, lib, potential_parameter, &
379 15112 : int_abc_ext=sijk_ext)
380 :
381 75560 : ALLOCATE (sijk_contr(nsgfj(jset), nsgfk(kset), nsgfi(iset)))
382 : CALL abc_contract_xsmm(sijk_contr, sijk, tspj(jset, jkind)%array, &
383 : spk(kset, kkind)%array, spi(iset, ikind)%array, &
384 : ncoj, ncok, ncoi, nsgfj(jset), nsgfk(kset), &
385 15112 : nsgfi(iset), cpp_buffer, ccp_buffer)
386 15112 : DEALLOCATE (sijk)
387 :
388 15112 : IF (PRESENT(atom_j)) THEN
389 : j_offset = 0
390 : ELSE
391 480 : CPASSERT(PRESENT(j_bf_start_from_atom))
392 480 : j_offset = j_bf_start_from_atom(at_j) - 1
393 : END IF
394 15112 : IF (PRESENT(atom_k)) THEN
395 : k_offset = 0
396 : ELSE
397 480 : CPASSERT(PRESENT(k_bf_start_from_atom))
398 480 : k_offset = k_bf_start_from_atom(at_k) - 1
399 : END IF
400 15112 : IF (PRESENT(atom_i)) THEN
401 : i_offset = 0
402 : ELSE
403 480 : CPASSERT(PRESENT(i_bf_start_from_atom))
404 480 : i_offset = i_bf_start_from_atom(at_i) - 1
405 : END IF
406 :
407 15112 : block_start_j = sgfj + j_offset
408 15112 : block_end_j = sgfj + nsgfj(jset) - 1 + j_offset
409 15112 : block_start_k = sgfk + k_offset
410 15112 : block_end_k = sgfk + nsgfk(kset) - 1 + k_offset
411 15112 : block_start_i = sgfi + i_offset
412 15112 : block_end_i = sgfi + nsgfi(iset) - 1 + i_offset
413 :
414 : int_3c(block_start_j:block_end_j, &
415 : block_start_k:block_end_k, &
416 : block_start_i:block_end_i) = &
417 : int_3c(block_start_j:block_end_j, &
418 : block_start_k:block_end_k, &
419 : block_start_i:block_end_i) + &
420 207772 : sijk_contr(:, :, :)
421 36612 : DEALLOCATE (sijk_contr)
422 :
423 : END DO
424 :
425 : END DO
426 :
427 : END DO
428 :
429 208985 : DEALLOCATE (max_contraction_i, max_contraction_j, max_contraction_k)
430 :
431 : END DO ! atom_k (AO)
432 : END DO ! atom_j (AO)
433 : END DO ! atom_i (RI)
434 :
435 23943 : CALL cp_libint_cleanup_3eri(lib)
436 :
437 95796 : DO iset = 1, max_nset
438 239442 : DO ibasis = 1, nbasis
439 143646 : IF (ASSOCIATED(spi(iset, ibasis)%array)) DEALLOCATE (spi(iset, ibasis)%array)
440 143646 : IF (ASSOCIATED(tspj(iset, ibasis)%array)) DEALLOCATE (tspj(iset, ibasis)%array)
441 :
442 215499 : IF (ASSOCIATED(spk(iset, ibasis)%array)) DEALLOCATE (spk(iset, ibasis)%array)
443 : END DO
444 : END DO
445 23943 : DEALLOCATE (spi, tspj, spk)
446 :
447 23943 : CALL timestop(handle)
448 :
449 47886 : END SUBROUTINE build_3c_integral_block
450 :
451 : END MODULE
452 :
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