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 routines for GW with imaginary time
10 : !> \par History
11 : !> 06.2019 split from rpa_im_time.F [Frederick Stein]
12 : ! **************************************************************************************************
13 : MODULE rpa_gw_im_time_util
14 :
15 : USE atomic_kind_types, ONLY: atomic_kind_type
16 : USE basis_set_types, ONLY: gto_basis_set_p_type
17 : USE cell_types, ONLY: cell_type,&
18 : pbc
19 : USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
20 : cp_dbcsr_m_by_n_from_row_template
21 : USE cp_fm_types, ONLY: cp_fm_create,&
22 : cp_fm_release,&
23 : cp_fm_set_element,&
24 : cp_fm_to_fm,&
25 : cp_fm_type
26 : USE dbcsr_api, ONLY: &
27 : dbcsr_add_on_diag, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, &
28 : dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_filter, dbcsr_get_diag, &
29 : dbcsr_get_info, dbcsr_get_stored_coordinates, dbcsr_init_p, dbcsr_iterator_blocks_left, &
30 : dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
31 : dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_release_p, dbcsr_reserve_all_blocks, &
32 : dbcsr_set_diag, dbcsr_type, dbcsr_type_no_symmetry
33 : USE dbt_api, ONLY: &
34 : dbt_contract, dbt_copy, dbt_copy_matrix_to_tensor, dbt_create, dbt_default_distvec, &
35 : dbt_destroy, dbt_get_info, dbt_pgrid_create, dbt_pgrid_destroy, dbt_pgrid_type, dbt_type
36 : USE hfx_types, ONLY: alloc_containers,&
37 : block_ind_type,&
38 : hfx_compression_type
39 : USE kinds, ONLY: dp,&
40 : int_8
41 : USE mathconstants, ONLY: twopi
42 : USE message_passing, ONLY: mp_dims_create,&
43 : mp_para_env_type,&
44 : mp_request_type
45 : USE mp2_types, ONLY: integ_mat_buffer_type
46 : USE particle_methods, ONLY: get_particle_set
47 : USE particle_types, ONLY: particle_type
48 : USE qs_environment_types, ONLY: get_qs_env,&
49 : qs_environment_type
50 : USE qs_integral_utils, ONLY: basis_set_list_setup
51 : USE qs_kind_types, ONLY: qs_kind_type
52 : USE qs_tensors, ONLY: compress_tensor,&
53 : decompress_tensor,&
54 : get_tensor_occupancy
55 : USE qs_tensors_types, ONLY: create_2c_tensor,&
56 : create_3c_tensor,&
57 : pgf_block_sizes,&
58 : split_block_sizes
59 : USE rpa_communication, ONLY: communicate_buffer
60 : #include "./base/base_uses.f90"
61 :
62 : IMPLICIT NONE
63 :
64 : PRIVATE
65 :
66 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rpa_gw_im_time_util'
67 :
68 : PUBLIC :: get_tensor_3c_overl_int_gw, compute_weight_re_im, get_atom_index_from_basis_function_index
69 :
70 : CONTAINS
71 :
72 : ! **************************************************************************************************
73 : !> \brief ...
74 : !> \param t_3c_overl_int ...
75 : !> \param t_3c_O_compressed ...
76 : !> \param t_3c_O_ind ...
77 : !> \param t_3c_overl_int_ao_mo ...
78 : !> \param t_3c_O_mo_compressed ...
79 : !> \param t_3c_O_mo_ind ...
80 : !> \param t_3c_overl_int_gw_RI ...
81 : !> \param t_3c_overl_int_gw_AO ...
82 : !> \param starts_array_mc ...
83 : !> \param ends_array_mc ...
84 : !> \param mo_coeff ...
85 : !> \param matrix_s ...
86 : !> \param gw_corr_lev_occ ...
87 : !> \param gw_corr_lev_virt ...
88 : !> \param homo ...
89 : !> \param nmo ...
90 : !> \param para_env ...
91 : !> \param do_ic_model ...
92 : !> \param t_3c_overl_nnP_ic ...
93 : !> \param t_3c_overl_nnP_ic_reflected ...
94 : !> \param qs_env ...
95 : !> \param unit_nr ...
96 : !> \param do_alpha ...
97 : ! **************************************************************************************************
98 56 : SUBROUTINE get_tensor_3c_overl_int_gw(t_3c_overl_int, t_3c_O_compressed, t_3c_O_ind, &
99 : t_3c_overl_int_ao_mo, t_3c_O_mo_compressed, t_3c_O_mo_ind, &
100 : t_3c_overl_int_gw_RI, t_3c_overl_int_gw_AO, &
101 112 : starts_array_mc, ends_array_mc, &
102 : mo_coeff, matrix_s, &
103 : gw_corr_lev_occ, gw_corr_lev_virt, homo, nmo, &
104 : para_env, &
105 : do_ic_model, &
106 : t_3c_overl_nnP_ic, t_3c_overl_nnP_ic_reflected, &
107 : qs_env, unit_nr, do_alpha)
108 :
109 : TYPE(dbt_type), DIMENSION(:, :) :: t_3c_overl_int
110 : TYPE(hfx_compression_type), DIMENSION(:, :, :) :: t_3c_O_compressed
111 : TYPE(block_ind_type), DIMENSION(:, :, :) :: t_3c_O_ind
112 : TYPE(dbt_type) :: t_3c_overl_int_ao_mo
113 : TYPE(hfx_compression_type) :: t_3c_O_mo_compressed
114 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: t_3c_O_mo_ind
115 : TYPE(dbt_type) :: t_3c_overl_int_gw_RI, &
116 : t_3c_overl_int_gw_AO
117 : INTEGER, DIMENSION(:), INTENT(IN) :: starts_array_mc, ends_array_mc
118 : TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
119 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
120 : INTEGER, INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt, homo, &
121 : nmo
122 : TYPE(mp_para_env_type), INTENT(IN) :: para_env
123 : LOGICAL, INTENT(IN) :: do_ic_model
124 : TYPE(dbt_type) :: t_3c_overl_nnP_ic, &
125 : t_3c_overl_nnP_ic_reflected
126 : TYPE(qs_environment_type), POINTER :: qs_env
127 : INTEGER, INTENT(IN) :: unit_nr
128 : LOGICAL, INTENT(IN), OPTIONAL :: do_alpha
129 :
130 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_tensor_3c_overl_int_gw'
131 :
132 : INTEGER :: cut_memory, handle, i_mem, icol_global, imo, irow_global, min_bsize, &
133 : min_bsize_mo, nkind, nmo_blk_gw, npcols, nprows, size_MO, unit_nr_prv
134 : INTEGER(int_8) :: nze
135 112 : INTEGER, ALLOCATABLE, DIMENSION(:) :: dist1, dist2, dist3, sizes_AO, &
136 56 : sizes_AO_split, sizes_MO, sizes_MO_1, &
137 112 : sizes_RI, sizes_RI_split, tmp
138 : INTEGER, DIMENSION(2) :: pdims_2d
139 : INTEGER, DIMENSION(2, 1) :: bounds
140 : INTEGER, DIMENSION(2, 3) :: ibounds
141 : INTEGER, DIMENSION(3) :: bounds_3c, pdims
142 112 : INTEGER, DIMENSION(:), POINTER :: distp_1, distp_2, sizes_MO_blocked, &
143 56 : sizes_MO_p1, sizes_MO_p2
144 : LOGICAL :: memory_info, my_do_alpha
145 : REAL(dp) :: compression_factor, memory_3c, occ
146 56 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: norm
147 56 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
148 : TYPE(cp_fm_type) :: fm_mat_mo_coeff_gw
149 : TYPE(dbcsr_distribution_type) :: dist, dist_templ
150 : TYPE(dbcsr_type) :: mat_mo_coeff_gw_reflected_norm, &
151 : mat_norm, mat_norm_diag, mat_work
152 : TYPE(dbcsr_type), POINTER :: mat_mo_coeff_gw, &
153 : mat_mo_coeff_gw_reflected
154 504 : TYPE(dbt_pgrid_type) :: pgrid_2d, pgrid_AO, pgrid_ic, pgrid_MO
155 728 : TYPE(dbt_type) :: mo_coeff_gw_t, mo_coeff_gw_t_tmp, &
156 392 : t_3c_overl_int_ao_ao, &
157 392 : t_3c_overl_int_mo_ao, &
158 392 : t_3c_overl_int_mo_mo
159 56 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_ao, basis_set_ri_aux
160 56 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
161 56 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
162 :
163 56 : memory_info = qs_env%mp2_env%ri_rpa_im_time%memory_info
164 56 : IF (memory_info) THEN
165 0 : unit_nr_prv = unit_nr
166 : ELSE
167 56 : unit_nr_prv = 0
168 : END IF
169 :
170 56 : my_do_alpha = .FALSE.
171 56 : IF (PRESENT(do_alpha)) my_do_alpha = do_alpha
172 :
173 56 : CALL timeset(routineN, handle)
174 :
175 56 : CALL get_qs_env(qs_env, nkind=nkind, qs_kind_set=qs_kind_set, particle_set=particle_set, atomic_kind_set=atomic_kind_set)
176 :
177 56 : CALL cp_fm_create(fm_mat_mo_coeff_gw, mo_coeff%matrix_struct)
178 56 : CALL cp_fm_to_fm(mo_coeff, fm_mat_mo_coeff_gw)
179 :
180 : ! set MO coeffs to zero where
181 1416 : DO irow_global = 1, nmo
182 3142 : DO icol_global = 1, homo - gw_corr_lev_occ
183 3142 : CALL cp_fm_set_element(fm_mat_mo_coeff_gw, irow_global, icol_global, 0.0_dp)
184 : END DO
185 32814 : DO icol_global = homo + gw_corr_lev_virt + 1, nmo
186 32758 : CALL cp_fm_set_element(fm_mat_mo_coeff_gw, irow_global, icol_global, 0.0_dp)
187 : END DO
188 : END DO
189 :
190 56 : NULLIFY (mat_mo_coeff_gw)
191 56 : CALL dbcsr_init_p(mat_mo_coeff_gw)
192 :
193 : CALL cp_dbcsr_m_by_n_from_row_template(mat_mo_coeff_gw, template=matrix_s(1)%matrix, n=nmo, &
194 56 : sym=dbcsr_type_no_symmetry)
195 :
196 : CALL copy_fm_to_dbcsr(fm_mat_mo_coeff_gw, &
197 : mat_mo_coeff_gw, &
198 56 : keep_sparsity=.FALSE.)
199 :
200 : ! just remove the blocks which have been set to zero
201 56 : CALL dbcsr_filter(mat_mo_coeff_gw, 1.0E-20_dp)
202 :
203 56 : min_bsize = qs_env%mp2_env%ri_rpa_im_time%min_bsize
204 56 : min_bsize_mo = qs_env%mp2_env%ri_rpa_im_time%min_bsize_mo
205 :
206 112 : CALL split_block_sizes([gw_corr_lev_occ + gw_corr_lev_virt], sizes_MO, min_bsize_mo)
207 168 : ALLOCATE (sizes_MO_1(nmo))
208 1416 : sizes_MO_1(:) = 1
209 :
210 56 : nmo_blk_gw = SIZE(sizes_MO)
211 56 : CALL move_alloc(sizes_MO, tmp)
212 168 : ALLOCATE (sizes_MO(nmo_blk_gw + 2))
213 56 : sizes_MO(1) = homo - gw_corr_lev_occ
214 112 : sizes_MO(2:SIZE(tmp) + 1) = tmp(:)
215 56 : sizes_MO(SIZE(tmp) + 2) = nmo - (homo + gw_corr_lev_virt)
216 :
217 496 : ALLOCATE (basis_set_ri_aux(nkind), basis_set_ao(nkind))
218 56 : CALL basis_set_list_setup(basis_set_ri_aux, "RI_AUX", qs_kind_set)
219 56 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=sizes_RI, basis=basis_set_ri_aux)
220 56 : CALL basis_set_list_setup(basis_set_ao, "ORB", qs_kind_set)
221 56 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=sizes_AO, basis=basis_set_ao)
222 :
223 : CALL pgf_block_sizes(atomic_kind_set, basis_set_ao, min_bsize, sizes_AO_split)
224 : CALL pgf_block_sizes(atomic_kind_set, basis_set_ri_aux, min_bsize, sizes_RI_split)
225 :
226 56 : DEALLOCATE (basis_set_ao, basis_set_ri_aux)
227 :
228 56 : pdims = 0
229 : CALL dbt_pgrid_create(para_env, pdims, pgrid_AO, &
230 224 : tensor_dims=[SIZE(sizes_RI_split), SIZE(sizes_AO_split), SIZE(sizes_AO_split)])
231 :
232 56 : pdims_2d = 0
233 56 : CALL mp_dims_create(para_env%num_pe, pdims_2d)
234 :
235 : ! we iterate over MO blocks for saving memory during contraction, thus we should not parallelize over MO dimension
236 224 : pdims = [pdims_2d(1), pdims_2d(2), 1]
237 : CALL dbt_pgrid_create(para_env, pdims, pgrid_MO, &
238 224 : tensor_dims=[SIZE(sizes_RI_split), SIZE(sizes_AO_split), 1])
239 :
240 56 : pdims_2d = 0
241 : CALL dbt_pgrid_create(para_env, pdims_2d, pgrid_2d, &
242 168 : tensor_dims=[SIZE(sizes_AO_split), nmo])
243 :
244 : CALL create_3c_tensor(t_3c_overl_int_ao_ao, dist1, dist2, dist3, pgrid_AO, &
245 56 : sizes_RI_split, sizes_AO_split, sizes_AO_split, [1, 2], [3], name="(RI AO | AO)")
246 56 : DEALLOCATE (dist1, dist2, dist3)
247 :
248 56 : IF (.NOT. qs_env%mp2_env%ri_g0w0%do_kpoints_Sigma) THEN
249 : CALL create_3c_tensor(t_3c_overl_int_ao_mo, dist1, dist2, dist3, pgrid_AO, &
250 34 : sizes_RI_split, sizes_AO_split, sizes_MO_1, [1, 2], [3], name="(RI AO | MO)")
251 34 : DEALLOCATE (dist1, dist2, dist3)
252 : END IF
253 :
254 : CALL create_3c_tensor(t_3c_overl_int_gw_RI, dist1, dist2, dist3, pgrid_MO, &
255 56 : sizes_RI_split, sizes_AO_split, sizes_MO, [1], [2, 3], name="(RI | AO MO)")
256 56 : DEALLOCATE (dist1, dist2, dist3)
257 :
258 : CALL create_3c_tensor(t_3c_overl_int_gw_AO, dist1, dist2, dist3, pgrid_MO, &
259 56 : sizes_AO_split, sizes_RI_split, sizes_MO, [1], [2, 3], name="(AO | RI MO)")
260 56 : DEALLOCATE (dist1, dist2, dist3)
261 :
262 56 : CALL dbt_pgrid_destroy(pgrid_AO)
263 56 : CALL dbt_pgrid_destroy(pgrid_MO)
264 :
265 : CALL create_2c_tensor(mo_coeff_gw_t, dist1, dist2, pgrid_2d, sizes_AO_split, sizes_MO_1, name="(AO|MO)")
266 56 : DEALLOCATE (dist1, dist2)
267 56 : CALL dbt_pgrid_destroy(pgrid_2d)
268 :
269 56 : CALL dbt_create(mat_mo_coeff_gw, mo_coeff_gw_t_tmp, name="MO coeffs")
270 56 : CALL dbt_copy_matrix_to_tensor(mat_mo_coeff_gw, mo_coeff_gw_t_tmp)
271 :
272 56 : CALL dbt_copy(mo_coeff_gw_t_tmp, mo_coeff_gw_t)
273 :
274 56 : bounds(1, 1) = homo - gw_corr_lev_occ + 1
275 56 : bounds(2, 1) = homo + gw_corr_lev_virt
276 :
277 56 : CALL dbt_get_info(t_3c_overl_int_ao_ao, nfull_total=bounds_3c)
278 :
279 168 : ibounds(:, 1) = [1, bounds_3c(1)]
280 168 : ibounds(:, 3) = [1, bounds_3c(3)]
281 :
282 56 : cut_memory = SIZE(starts_array_mc)
283 :
284 56 : IF (.NOT. qs_env%mp2_env%ri_g0w0%do_kpoints_Sigma) THEN
285 68 : DO i_mem = 1, cut_memory
286 : CALL decompress_tensor(t_3c_overl_int(1, 1), t_3c_O_ind(1, 1, i_mem)%ind, t_3c_O_compressed(1, 1, i_mem), &
287 34 : qs_env%mp2_env%ri_rpa_im_time%eps_compress)
288 :
289 102 : ibounds(:, 2) = [starts_array_mc(i_mem), ends_array_mc(i_mem)]
290 :
291 34 : CALL dbt_copy(t_3c_overl_int(1, 1), t_3c_overl_int_ao_ao, move_data=.TRUE.)
292 :
293 : CALL dbt_contract(1.0_dp, mo_coeff_gw_t, t_3c_overl_int_ao_ao, 1.0_dp, &
294 : t_3c_overl_int_ao_mo, contract_1=[1], notcontract_1=[2], &
295 : contract_2=[3], notcontract_2=[1, 2], map_1=[3], map_2=[1, 2], &
296 68 : bounds_2=ibounds, move_data=.FALSE., unit_nr=unit_nr_prv)
297 :
298 : END DO
299 : END IF
300 :
301 56 : CALL cp_fm_release(fm_mat_mo_coeff_gw)
302 :
303 56 : IF (do_ic_model) THEN
304 2 : pdims = 0
305 : CALL dbt_pgrid_create(para_env, pdims, pgrid_ic, &
306 8 : tensor_dims=[SIZE(sizes_RI_split), nmo, nmo])
307 :
308 : CALL create_3c_tensor(t_3c_overl_int_mo_ao, dist1, dist2, dist3, pgrid_ic, &
309 2 : sizes_RI_split, sizes_MO_1, sizes_AO_split, [1, 2], [3], name="(RI MO | AO)")
310 2 : DEALLOCATE (dist1, dist2, dist3)
311 : CALL create_3c_tensor(t_3c_overl_int_mo_mo, dist1, dist2, dist3, pgrid_ic, &
312 2 : sizes_RI_split, sizes_MO_1, sizes_MO_1, [1, 2], [3], name="(RI MO | MO)")
313 2 : DEALLOCATE (dist1, dist2, dist3)
314 2 : CALL dbt_create(t_3c_overl_int_mo_mo, t_3c_overl_nnP_ic)
315 : CALL create_3c_tensor(t_3c_overl_nnP_ic_reflected, dist1, dist2, dist3, pgrid_ic, &
316 2 : sizes_RI_split, sizes_MO_1, sizes_MO_1, [1], [2, 3], name="(RI | MO MO)")
317 2 : DEALLOCATE (dist1, dist2, dist3)
318 :
319 2 : CALL dbt_pgrid_destroy(pgrid_ic)
320 :
321 2 : CALL dbt_copy(t_3c_overl_int_ao_mo, t_3c_overl_int_mo_ao, order=[1, 3, 2])
322 : CALL dbt_contract(1.0_dp, mo_coeff_gw_t, t_3c_overl_int_mo_ao, 0.0_dp, &
323 : t_3c_overl_int_mo_mo, contract_1=[1], notcontract_1=[2], &
324 : contract_2=[3], notcontract_2=[1, 2], map_1=[3], map_2=[1, 2], &
325 2 : bounds_2=bounds, move_data=.FALSE., unit_nr=unit_nr_prv)
326 2 : CALL dbt_copy(t_3c_overl_int_mo_mo, t_3c_overl_nnP_ic)
327 :
328 2 : NULLIFY (mat_mo_coeff_gw_reflected)
329 2 : CALL dbcsr_init_p(mat_mo_coeff_gw_reflected)
330 :
331 : CALL cp_dbcsr_m_by_n_from_row_template(mat_mo_coeff_gw_reflected, template=matrix_s(1)%matrix, n=nmo, &
332 2 : sym=dbcsr_type_no_symmetry)
333 :
334 2 : CALL reflect_mat_row(mat_mo_coeff_gw_reflected, mat_mo_coeff_gw, para_env, qs_env, unit_nr, do_alpha=my_do_alpha)
335 :
336 : ! normalize reflected MOs (they are not properly normalized since high angular momentum basis functions
337 : ! of the image molecule are not exactly reflected at the image plane (sign problem in p_z function)
338 2 : CALL dbcsr_create(matrix=mat_work, template=mat_mo_coeff_gw_reflected, matrix_type=dbcsr_type_no_symmetry)
339 :
340 2 : CALL dbcsr_get_info(mat_work, distribution=dist_templ, nblkcols_total=size_MO, col_blk_size=sizes_MO_blocked)
341 :
342 2 : CALL dbcsr_distribution_get(dist_templ, nprows=nprows, npcols=npcols)
343 :
344 10 : ALLOCATE (distp_1(size_MO), distp_2(size_MO))
345 2 : CALL dbt_default_distvec(size_MO, nprows, sizes_MO_blocked, distp_1)
346 2 : CALL dbt_default_distvec(size_MO, npcols, sizes_MO_blocked, distp_2)
347 2 : CALL dbcsr_distribution_new(dist, template=dist_templ, row_dist=distp_1, col_dist=distp_2, reuse_arrays=.TRUE.)
348 :
349 6 : ALLOCATE (sizes_MO_p1(size_MO))
350 6 : ALLOCATE (sizes_MO_p2(size_MO))
351 14 : sizes_MO_p1(:) = sizes_MO_blocked
352 14 : sizes_MO_p2(:) = sizes_MO_blocked
353 : CALL dbcsr_create(mat_norm, "mo norm", dist, dbcsr_type_no_symmetry, sizes_MO_p1, sizes_MO_p2, &
354 2 : reuse_arrays=.TRUE.)
355 2 : CALL dbcsr_distribution_release(dist)
356 :
357 2 : CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_s(1)%matrix, mat_mo_coeff_gw_reflected, 0.0_dp, mat_work)
358 2 : CALL dbcsr_multiply("T", "N", 1.0_dp, mat_mo_coeff_gw_reflected, mat_work, 0.0_dp, mat_norm)
359 :
360 2 : CALL dbcsr_release(mat_work)
361 :
362 6 : ALLOCATE (norm(nmo))
363 146 : norm = 0.0_dp
364 :
365 2 : CALL dbcsr_get_diag(mat_norm, norm)
366 2 : CALL para_env%sum(norm)
367 :
368 14 : DO imo = bounds(1, 1), bounds(2, 1)
369 14 : norm(imo) = 1.0_dp/SQRT(norm(imo))
370 : END DO
371 :
372 2 : CALL dbcsr_create(mat_norm_diag, template=mat_norm)
373 2 : CALL dbcsr_release(mat_norm)
374 :
375 2 : CALL dbcsr_add_on_diag(mat_norm_diag, 1.0_dp)
376 :
377 2 : CALL dbcsr_set_diag(mat_norm_diag, norm)
378 :
379 2 : CALL dbcsr_create(mat_mo_coeff_gw_reflected_norm, template=mat_mo_coeff_gw_reflected)
380 2 : CALL dbcsr_multiply("N", "N", 1.0_dp, mat_mo_coeff_gw_reflected, mat_norm_diag, 0.0_dp, mat_mo_coeff_gw_reflected_norm)
381 2 : CALL dbcsr_release(mat_norm_diag)
382 :
383 2 : CALL dbcsr_filter(mat_mo_coeff_gw_reflected_norm, 1.0E-20_dp)
384 :
385 2 : CALL dbt_copy_matrix_to_tensor(mat_mo_coeff_gw_reflected_norm, mo_coeff_gw_t_tmp)
386 2 : CALL dbcsr_release(mat_mo_coeff_gw_reflected_norm)
387 2 : CALL dbt_copy(mo_coeff_gw_t_tmp, mo_coeff_gw_t)
388 :
389 : CALL dbt_contract(1.0_dp, mo_coeff_gw_t, t_3c_overl_int_ao_ao, 0.0_dp, &
390 : t_3c_overl_int_ao_mo, contract_1=[1], notcontract_1=[2], &
391 : contract_2=[3], notcontract_2=[1, 2], map_1=[3], map_2=[1, 2], &
392 2 : bounds_2=bounds, move_data=.FALSE., unit_nr=unit_nr_prv)
393 :
394 2 : CALL dbt_copy(t_3c_overl_int_ao_mo, t_3c_overl_int_mo_ao, order=[1, 3, 2])
395 : CALL dbt_contract(1.0_dp, mo_coeff_gw_t, t_3c_overl_int_mo_ao, 0.0_dp, &
396 : t_3c_overl_int_mo_mo, contract_1=[1], notcontract_1=[2], &
397 : contract_2=[3], notcontract_2=[1, 2], map_1=[3], map_2=[1, 2], &
398 2 : bounds_2=bounds, move_data=.FALSE., unit_nr=unit_nr_prv)
399 2 : CALL dbt_copy(t_3c_overl_int_mo_mo, t_3c_overl_nnP_ic_reflected)
400 2 : CALL dbt_destroy(t_3c_overl_int_mo_ao)
401 2 : CALL dbt_destroy(t_3c_overl_int_mo_mo)
402 :
403 4 : CALL dbcsr_release_p(mat_mo_coeff_gw_reflected)
404 :
405 : END IF
406 :
407 56 : IF (.NOT. qs_env%mp2_env%ri_g0w0%do_kpoints_Sigma) THEN
408 34 : CALL alloc_containers(t_3c_O_mo_compressed, 1)
409 34 : CALL get_tensor_occupancy(t_3c_overl_int_ao_mo, nze, occ)
410 34 : memory_3c = 0.0_dp
411 :
412 : CALL compress_tensor(t_3c_overl_int_ao_mo, t_3c_O_mo_ind, t_3c_O_mo_compressed, &
413 34 : qs_env%mp2_env%ri_rpa_im_time%eps_compress, memory_3c)
414 :
415 34 : CALL para_env%sum(memory_3c)
416 34 : compression_factor = REAL(nze, dp)*1.0E-06*8.0_dp/memory_3c
417 :
418 34 : IF (unit_nr > 0) THEN
419 : WRITE (UNIT=unit_nr, FMT="((T3,A,T66,F11.2,A4))") &
420 17 : "MEMORY_INFO| Memory of MO-contracted tensor (compressed):", memory_3c, ' MiB'
421 :
422 : WRITE (UNIT=unit_nr, FMT="((T3,A,T60,F21.2))") &
423 17 : "MEMORY_INFO| Compression factor: ", compression_factor
424 : END IF
425 : END IF
426 :
427 56 : CALL dbcsr_release_p(mat_mo_coeff_gw)
428 :
429 56 : CALL dbt_destroy(t_3c_overl_int_ao_ao)
430 56 : CALL dbt_destroy(mo_coeff_gw_t)
431 56 : CALL dbt_destroy(mo_coeff_gw_t_tmp)
432 :
433 56 : CALL timestop(handle)
434 :
435 392 : END SUBROUTINE
436 :
437 : ! **************************************************************************************************
438 : !> \brief reflect from V = (A,B|B,A) to V_reflected = (B,A|A,B) where A belongs to the block of the molecule
439 : !> and B to the off diagonal block between molecule and image of the molecule
440 : !> \param mat_reflected ...
441 : !> \param mat_orig ...
442 : !> \param para_env ...
443 : !> \param qs_env ...
444 : !> \param unit_nr ...
445 : !> \param do_alpha ...
446 : ! **************************************************************************************************
447 2 : SUBROUTINE reflect_mat_row(mat_reflected, mat_orig, para_env, qs_env, unit_nr, do_alpha)
448 : TYPE(dbcsr_type), INTENT(INOUT) :: mat_reflected
449 : TYPE(dbcsr_type), INTENT(IN) :: mat_orig
450 : TYPE(mp_para_env_type), INTENT(IN) :: para_env
451 : TYPE(qs_environment_type), POINTER :: qs_env
452 : INTEGER, INTENT(IN) :: unit_nr
453 : LOGICAL, INTENT(IN) :: do_alpha
454 :
455 : CHARACTER(LEN=*), PARAMETER :: routineN = 'reflect_mat_row'
456 :
457 : INTEGER :: block, block_size, col, col_rec, col_size, handle, i_atom, i_block, imepos, &
458 : j_atom, natom, nblkcols_total, nblkrows_total, offset, row, row_rec, row_reflected, &
459 : row_size
460 2 : INTEGER, ALLOCATABLE, DIMENSION(:) :: block_counter, entry_counter, image_atom, &
461 2 : num_blocks_rec, num_blocks_send, num_entries_rec, num_entries_send, sizes_rec, sizes_send
462 2 : INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
463 : LOGICAL :: found_image_atom
464 : REAL(KIND=dp) :: avg_z_dist, delta, eps_dist2, &
465 : min_z_dist, ra(3), rb(3), sum_z, &
466 : z_reflection
467 2 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: data_block
468 : TYPE(cell_type), POINTER :: cell
469 : TYPE(dbcsr_iterator_type) :: iter
470 : TYPE(integ_mat_buffer_type), ALLOCATABLE, &
471 2 : DIMENSION(:) :: buffer_rec, buffer_send
472 2 : TYPE(mp_request_type), DIMENSION(:, :), POINTER :: req_array
473 2 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
474 :
475 2 : CALL timeset(routineN, handle)
476 :
477 2 : CALL dbcsr_reserve_all_blocks(mat_reflected)
478 :
479 : CALL get_qs_env(qs_env, cell=cell, &
480 2 : particle_set=particle_set)
481 :
482 : ! first check, whether we have an image molecule
483 : CALL dbcsr_get_info(mat_orig, &
484 : nblkrows_total=nblkrows_total, &
485 : nblkcols_total=nblkcols_total, &
486 : row_blk_size=row_blk_sizes, &
487 2 : col_blk_size=col_blk_sizes)
488 :
489 2 : natom = SIZE(particle_set)
490 2 : CPASSERT(natom == nblkrows_total)
491 :
492 2 : eps_dist2 = qs_env%mp2_env%ri_g0w0%eps_dist
493 2 : eps_dist2 = eps_dist2*eps_dist2
494 :
495 2 : sum_z = 0.0_dp
496 :
497 18 : DO i_atom = 1, natom
498 :
499 16 : ra(:) = pbc(particle_set(i_atom)%r, cell)
500 :
501 18 : sum_z = sum_z + ra(3)
502 :
503 : END DO
504 :
505 2 : z_reflection = sum_z/REAL(natom, KIND=dp)
506 :
507 2 : sum_z = 0.0_dp
508 :
509 18 : DO i_atom = 1, natom
510 :
511 16 : ra(:) = pbc(particle_set(i_atom)%r, cell)
512 :
513 18 : sum_z = sum_z + ABS(ra(3) - z_reflection)
514 :
515 : END DO
516 :
517 2 : avg_z_dist = sum_z/REAL(natom, KIND=dp)
518 :
519 2 : min_z_dist = avg_z_dist
520 :
521 18 : DO i_atom = 1, natom
522 :
523 16 : ra(:) = pbc(particle_set(i_atom)%r, cell)
524 :
525 18 : IF (ABS(ra(3) - z_reflection) < min_z_dist) THEN
526 2 : min_z_dist = ABS(ra(3) - z_reflection)
527 : END IF
528 :
529 : END DO
530 :
531 2 : IF (unit_nr > 0 .AND. do_alpha) THEN
532 1 : WRITE (unit_nr, '(T3,A,T70,F9.2,A2)') 'IC_MODEL| Average distance of the molecule to the image plane:', &
533 2 : avg_z_dist*0.529_dp, ' A'
534 1 : WRITE (unit_nr, '(T3,A,T70,F9.2,A2)') 'IC_MODEL| Minimum distance of the molecule to the image plane:', &
535 2 : min_z_dist*0.529_dp, ' A'
536 : END IF
537 :
538 6 : ALLOCATE (image_atom(nblkrows_total))
539 18 : image_atom = 0
540 :
541 18 : DO i_atom = 1, natom
542 :
543 16 : found_image_atom = .FALSE.
544 :
545 16 : ra(:) = pbc(particle_set(i_atom)%r, cell)
546 :
547 144 : DO j_atom = 1, natom
548 :
549 128 : rb(:) = pbc(particle_set(j_atom)%r, cell)
550 :
551 128 : delta = (ra(1) - rb(1))**2 + (ra(2) - rb(2))**2 + (ra(3) + rb(3) - 2.0_dp*z_reflection)**2
552 :
553 : ! SQRT(delta) < eps_dist
554 144 : IF (delta < eps_dist2) THEN
555 : ! this CPASSERT ensures that there is at most one image atom for each atom
556 16 : CPASSERT(.NOT. found_image_atom)
557 16 : image_atom(i_atom) = j_atom
558 16 : found_image_atom = .TRUE.
559 : ! check whether we have the same basis at the image atom
560 : ! if this is wrong, check whether you have the same basis sets for the molecule and the image
561 16 : CPASSERT(row_blk_sizes(i_atom) == row_blk_sizes(j_atom))
562 : END IF
563 :
564 : END DO
565 :
566 : ! this CPASSERT ensures that there is at least one image atom for each atom
567 18 : CPASSERT(found_image_atom)
568 :
569 : END DO
570 :
571 10 : ALLOCATE (buffer_rec(0:para_env%num_pe - 1))
572 10 : ALLOCATE (buffer_send(0:para_env%num_pe - 1))
573 :
574 6 : ALLOCATE (num_entries_rec(0:para_env%num_pe - 1))
575 6 : ALLOCATE (num_blocks_rec(0:para_env%num_pe - 1))
576 6 : ALLOCATE (num_entries_send(0:para_env%num_pe - 1))
577 6 : ALLOCATE (num_blocks_send(0:para_env%num_pe - 1))
578 6 : num_entries_rec = 0
579 6 : num_blocks_rec = 0
580 6 : num_entries_send = 0
581 6 : num_blocks_send = 0
582 :
583 2 : CALL dbcsr_iterator_start(iter, mat_orig)
584 10 : DO WHILE (dbcsr_iterator_blocks_left(iter))
585 :
586 : CALL dbcsr_iterator_next_block(iter, row, col, data_block, &
587 8 : row_size=row_size, col_size=col_size)
588 :
589 8 : row_reflected = image_atom(row)
590 :
591 8 : CALL dbcsr_get_stored_coordinates(mat_reflected, row_reflected, col, imepos)
592 :
593 8 : num_entries_send(imepos) = num_entries_send(imepos) + row_size*col_size
594 8 : num_blocks_send(imepos) = num_blocks_send(imepos) + 1
595 :
596 : END DO
597 :
598 2 : CALL dbcsr_iterator_stop(iter)
599 :
600 2 : IF (para_env%num_pe > 1) THEN
601 :
602 6 : ALLOCATE (sizes_rec(0:2*para_env%num_pe - 1))
603 6 : ALLOCATE (sizes_send(0:2*para_env%num_pe - 1))
604 :
605 6 : DO imepos = 0, para_env%num_pe - 1
606 :
607 4 : sizes_send(2*imepos) = num_entries_send(imepos)
608 6 : sizes_send(2*imepos + 1) = num_blocks_send(imepos)
609 :
610 : END DO
611 :
612 2 : CALL para_env%alltoall(sizes_send, sizes_rec, 2)
613 :
614 6 : DO imepos = 0, para_env%num_pe - 1
615 4 : num_entries_rec(imepos) = sizes_rec(2*imepos)
616 6 : num_blocks_rec(imepos) = sizes_rec(2*imepos + 1)
617 : END DO
618 :
619 2 : DEALLOCATE (sizes_rec, sizes_send)
620 :
621 : ELSE
622 :
623 0 : num_entries_rec(0) = num_entries_send(0)
624 0 : num_blocks_rec(0) = num_blocks_send(0)
625 :
626 : END IF
627 :
628 : ! allocate data message and corresponding indices
629 6 : DO imepos = 0, para_env%num_pe - 1
630 :
631 10 : ALLOCATE (buffer_rec(imepos)%msg(num_entries_rec(imepos)))
632 2308 : buffer_rec(imepos)%msg = 0.0_dp
633 :
634 10 : ALLOCATE (buffer_send(imepos)%msg(num_entries_send(imepos)))
635 2308 : buffer_send(imepos)%msg = 0.0_dp
636 :
637 10 : ALLOCATE (buffer_rec(imepos)%indx(num_blocks_rec(imepos), 3))
638 40 : buffer_rec(imepos)%indx = 0
639 :
640 10 : ALLOCATE (buffer_send(imepos)%indx(num_blocks_send(imepos), 3))
641 42 : buffer_send(imepos)%indx = 0
642 :
643 : END DO
644 :
645 6 : ALLOCATE (block_counter(0:para_env%num_pe - 1))
646 6 : block_counter(:) = 0
647 :
648 6 : ALLOCATE (entry_counter(0:para_env%num_pe - 1))
649 6 : entry_counter(:) = 0
650 :
651 2 : CALL dbcsr_iterator_start(iter, mat_orig)
652 10 : DO WHILE (dbcsr_iterator_blocks_left(iter))
653 :
654 : CALL dbcsr_iterator_next_block(iter, row, col, data_block, &
655 8 : row_size=row_size, col_size=col_size)
656 :
657 8 : row_reflected = image_atom(row)
658 :
659 8 : CALL dbcsr_get_stored_coordinates(mat_reflected, row_reflected, col, imepos)
660 :
661 8 : block_size = row_size*col_size
662 :
663 8 : offset = entry_counter(imepos)
664 :
665 : buffer_send(imepos)%msg(offset + 1:offset + block_size) = &
666 2320 : RESHAPE(data_block(1:row_size, 1:col_size), (/block_size/))
667 :
668 8 : block = block_counter(imepos) + 1
669 :
670 8 : buffer_send(imepos)%indx(block, 1) = row_reflected
671 8 : buffer_send(imepos)%indx(block, 2) = col
672 8 : buffer_send(imepos)%indx(block, 3) = offset
673 :
674 8 : entry_counter(imepos) = entry_counter(imepos) + block_size
675 :
676 8 : block_counter(imepos) = block_counter(imepos) + 1
677 :
678 : END DO
679 :
680 2 : CALL dbcsr_iterator_stop(iter)
681 :
682 30 : ALLOCATE (req_array(1:para_env%num_pe, 4))
683 :
684 2 : CALL communicate_buffer(para_env, num_entries_rec, num_entries_send, buffer_rec, buffer_send, req_array)
685 :
686 2 : DEALLOCATE (req_array)
687 :
688 : ! fill the reflected matrix
689 6 : DO imepos = 0, para_env%num_pe - 1
690 :
691 14 : DO i_block = 1, num_blocks_rec(imepos)
692 :
693 8 : row_rec = buffer_rec(imepos)%indx(i_block, 1)
694 8 : col_rec = buffer_rec(imepos)%indx(i_block, 2)
695 :
696 8 : CALL dbcsr_iterator_start(iter, mat_reflected)
697 104 : DO WHILE (dbcsr_iterator_blocks_left(iter))
698 :
699 : CALL dbcsr_iterator_next_block(iter, row, col, data_block, &
700 96 : row_size=row_size, col_size=col_size)
701 :
702 104 : IF (row_rec == row .AND. col_rec == col) THEN
703 :
704 8 : offset = buffer_rec(imepos)%indx(i_block, 3)
705 :
706 : data_block(:, :) = RESHAPE(buffer_rec(imepos)%msg(offset + 1:offset + row_size*col_size), &
707 24 : (/row_size, col_size/))
708 :
709 : END IF
710 :
711 : END DO
712 :
713 12 : CALL dbcsr_iterator_stop(iter)
714 :
715 : END DO
716 :
717 : END DO
718 :
719 6 : DO imepos = 0, para_env%num_pe - 1
720 4 : DEALLOCATE (buffer_rec(imepos)%msg)
721 4 : DEALLOCATE (buffer_rec(imepos)%indx)
722 4 : DEALLOCATE (buffer_send(imepos)%msg)
723 6 : DEALLOCATE (buffer_send(imepos)%indx)
724 : END DO
725 :
726 10 : DEALLOCATE (buffer_rec, buffer_send)
727 2 : DEALLOCATE (block_counter, entry_counter)
728 2 : DEALLOCATE (num_entries_rec)
729 2 : DEALLOCATE (num_blocks_rec)
730 2 : DEALLOCATE (num_entries_send)
731 2 : DEALLOCATE (num_blocks_send)
732 :
733 2 : CALL timestop(handle)
734 :
735 6 : END SUBROUTINE
736 :
737 : ! **************************************************************************************************
738 : !> \brief ...
739 : !> \param qs_env ...
740 : !> \param atom_from_basis_index ...
741 : !> \param basis_size ...
742 : !> \param basis_type ...
743 : !> \param first_bf_from_atom ...
744 : ! **************************************************************************************************
745 11338 : SUBROUTINE get_atom_index_from_basis_function_index(qs_env, atom_from_basis_index, basis_size, &
746 : basis_type, first_bf_from_atom)
747 : TYPE(qs_environment_type), POINTER :: qs_env
748 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_from_basis_index
749 : INTEGER :: basis_size
750 : CHARACTER(LEN=*) :: basis_type
751 : INTEGER, ALLOCATABLE, DIMENSION(:), OPTIONAL :: first_bf_from_atom
752 :
753 : INTEGER :: iatom, LLL, natom, nkind
754 : INTEGER, DIMENSION(:), POINTER :: row_blk_end, row_blk_start
755 11338 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set
756 11338 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
757 11338 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
758 :
759 11338 : NULLIFY (qs_kind_set, particle_set)
760 : CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, natom=natom, nkind=nkind, &
761 11338 : particle_set=particle_set)
762 :
763 34014 : ALLOCATE (row_blk_start(natom))
764 34014 : ALLOCATE (row_blk_end(natom))
765 55858 : ALLOCATE (basis_set(nkind))
766 11338 : CALL basis_set_list_setup(basis_set, basis_type, qs_kind_set)
767 : CALL get_particle_set(particle_set, qs_kind_set, first_sgf=row_blk_start, last_sgf=row_blk_end, &
768 11338 : basis=basis_set)
769 306548 : DO LLL = 1, basis_size
770 1356176 : DO iatom = 1, natom
771 1344838 : IF (LLL >= row_blk_start(iatom) .AND. LLL <= row_blk_end(iatom)) THEN
772 295210 : atom_from_basis_index(LLL) = iatom
773 : END IF
774 : END DO
775 : END DO
776 :
777 11446 : IF (PRESENT(first_bf_from_atom)) first_bf_from_atom(1:natom) = row_blk_start(:)
778 :
779 11338 : DEALLOCATE (basis_set)
780 11338 : DEALLOCATE (row_blk_start)
781 11338 : DEALLOCATE (row_blk_end)
782 :
783 11338 : END SUBROUTINE get_atom_index_from_basis_function_index
784 :
785 : ! **************************************************************************************************
786 : !> \brief ...
787 : !> \param weight_re ...
788 : !> \param weight_im ...
789 : !> \param num_cells ...
790 : !> \param iatom ...
791 : !> \param jatom ...
792 : !> \param xkp ...
793 : !> \param wkp_W ...
794 : !> \param cell ...
795 : !> \param index_to_cell ...
796 : !> \param hmat ...
797 : !> \param particle_set ...
798 : ! **************************************************************************************************
799 375288 : SUBROUTINE compute_weight_re_im(weight_re, weight_im, &
800 : num_cells, iatom, jatom, xkp, wkp_W, &
801 : cell, index_to_cell, hmat, particle_set)
802 :
803 : REAL(KIND=dp) :: weight_re, weight_im
804 : INTEGER :: num_cells, iatom, jatom
805 : REAL(KIND=dp), DIMENSION(3) :: xkp
806 : REAL(KIND=dp) :: wkp_W
807 : TYPE(cell_type), POINTER :: cell
808 : INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
809 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat
810 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
811 :
812 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_weight_re_im'
813 :
814 : INTEGER :: handle, icell, n_equidistant_cells, &
815 : xcell, ycell, zcell
816 : REAL(KIND=dp) :: abs_rab_cell, abs_rab_cell_min, arg
817 : REAL(KIND=dp), DIMENSION(3) :: cell_vector, rab_cell_i
818 :
819 375288 : CALL timeset(routineN, handle)
820 :
821 375288 : weight_re = 0.0_dp
822 375288 : weight_im = 0.0_dp
823 :
824 375288 : abs_rab_cell_min = 1.0E10_dp
825 :
826 375288 : n_equidistant_cells = 0
827 :
828 4863716 : DO icell = 1, num_cells
829 :
830 4488428 : xcell = index_to_cell(1, icell)
831 4488428 : ycell = index_to_cell(2, icell)
832 4488428 : zcell = index_to_cell(3, icell)
833 :
834 71814848 : cell_vector(1:3) = MATMUL(hmat, REAL((/xcell, ycell, zcell/), dp))
835 :
836 : rab_cell_i(1:3) = pbc(particle_set(iatom)%r(1:3), cell) - &
837 17953712 : (pbc(particle_set(jatom)%r(1:3), cell) + cell_vector(1:3))
838 :
839 4488428 : abs_rab_cell = SQRT(rab_cell_i(1)**2 + rab_cell_i(2)**2 + rab_cell_i(3)**2)
840 :
841 4863716 : IF (abs_rab_cell < abs_rab_cell_min) THEN
842 549858 : abs_rab_cell_min = abs_rab_cell
843 : END IF
844 :
845 : END DO
846 :
847 4863716 : DO icell = 1, num_cells
848 :
849 4488428 : xcell = index_to_cell(1, icell)
850 4488428 : ycell = index_to_cell(2, icell)
851 4488428 : zcell = index_to_cell(3, icell)
852 :
853 71814848 : cell_vector(1:3) = MATMUL(hmat, REAL((/xcell, ycell, zcell/), dp))
854 :
855 : rab_cell_i(1:3) = pbc(particle_set(iatom)%r(1:3), cell) - &
856 17953712 : (pbc(particle_set(jatom)%r(1:3), cell) + cell_vector(1:3))
857 :
858 4488428 : abs_rab_cell = SQRT(rab_cell_i(1)**2 + rab_cell_i(2)**2 + rab_cell_i(3)**2)
859 :
860 4863716 : IF (abs_rab_cell < abs_rab_cell_min + 0.1_dp) THEN
861 :
862 377888 : arg = REAL(xcell, dp)*xkp(1) + REAL(ycell, dp)*xkp(2) + REAL(zcell, dp)*xkp(3)
863 :
864 377888 : weight_re = weight_re + wkp_W*COS(twopi*arg)
865 377888 : weight_im = weight_im + wkp_W*SIN(twopi*arg)
866 :
867 377888 : n_equidistant_cells = n_equidistant_cells + 1
868 :
869 : END IF
870 :
871 : END DO
872 :
873 375288 : weight_re = weight_re/REAL(n_equidistant_cells, KIND=dp)
874 375288 : weight_im = weight_im/REAL(n_equidistant_cells, KIND=dp)
875 :
876 375288 : CALL timestop(handle)
877 :
878 375288 : END SUBROUTINE compute_weight_re_im
879 :
880 : END MODULE rpa_gw_im_time_util
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