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 Calls routines to get RI integrals and calculate total energies
10 : !> \par History
11 : !> 10.2011 created [Joost VandeVondele and Mauro Del Ben]
12 : !> 07.2019 split from mp2_gpw.F [Frederick Stein]
13 : ! **************************************************************************************************
14 : MODULE mp2_gpw
15 : USE atomic_kind_types, ONLY: atomic_kind_type
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 : USE cp_blacs_env, ONLY: BLACS_GRID_SQUARE,&
22 : cp_blacs_env_create,&
23 : cp_blacs_env_release,&
24 : cp_blacs_env_type
25 : USE cp_control_types, ONLY: dft_control_type
26 : USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
27 : USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist,&
28 : cp_dbcsr_m_by_n_from_row_template
29 : USE cp_fm_types, ONLY: cp_fm_get_info,&
30 : cp_fm_release,&
31 : cp_fm_type
32 : USE cp_log_handling, ONLY: &
33 : cp_add_default_logger, cp_get_default_logger, cp_logger_create, &
34 : cp_logger_get_default_unit_nr, cp_logger_release, cp_logger_set, cp_logger_type, &
35 : cp_rm_default_logger, cp_to_string
36 : USE dbcsr_api, ONLY: &
37 : dbcsr_clear_mempools, dbcsr_copy, dbcsr_create, dbcsr_distribution_release, &
38 : dbcsr_distribution_type, dbcsr_filter, dbcsr_init_p, dbcsr_iterator_blocks_left, &
39 : dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
40 : dbcsr_p_type, dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_type, dbcsr_type_no_symmetry, &
41 : dbcsr_type_real_default, dbcsr_type_symmetric
42 : USE dbt_api, ONLY: dbt_type
43 : USE distribution_1d_types, ONLY: distribution_1d_release,&
44 : distribution_1d_type
45 : USE distribution_2d_types, ONLY: distribution_2d_release,&
46 : distribution_2d_type
47 : USE distribution_methods, ONLY: distribute_molecules_1d,&
48 : distribute_molecules_2d
49 : USE group_dist_types, ONLY: create_group_dist,&
50 : get_group_dist,&
51 : group_dist_d1_type,&
52 : release_group_dist
53 : USE hfx_types, ONLY: block_ind_type,&
54 : hfx_compression_type
55 : USE input_constants, ONLY: &
56 : do_eri_gpw, do_eri_os, do_potential_coulomb, do_potential_id, do_potential_truncated, &
57 : eri_default, mp2_method_gpw, ri_default, ri_mp2_method_gpw
58 : USE input_section_types, ONLY: section_vals_val_get
59 : USE kinds, ONLY: dp
60 : USE kpoint_types, ONLY: kpoint_type
61 : USE libint_wrapper, ONLY: cp_libint_static_cleanup,&
62 : cp_libint_static_init
63 : USE machine, ONLY: default_output_unit,&
64 : m_flush
65 : USE message_passing, ONLY: mp_para_env_release,&
66 : mp_para_env_type
67 : USE molecule_kind_types, ONLY: molecule_kind_type
68 : USE molecule_types, ONLY: molecule_type
69 : USE mp2_cphf, ONLY: solve_z_vector_eq
70 : USE mp2_gpw_method, ONLY: mp2_gpw_compute
71 : USE mp2_integrals, ONLY: mp2_ri_gpw_compute_in
72 : USE mp2_ri_gpw, ONLY: mp2_ri_gpw_compute_en
73 : USE mp2_ri_grad, ONLY: calc_ri_mp2_nonsep
74 : USE mp2_types, ONLY: mp2_type,&
75 : three_dim_real_array
76 : USE particle_methods, ONLY: get_particle_set
77 : USE particle_types, ONLY: particle_type
78 : USE qs_environment_types, ONLY: get_qs_env,&
79 : qs_environment_type
80 : USE qs_integral_utils, ONLY: basis_set_list_setup
81 : USE qs_interactions, ONLY: init_interaction_radii
82 : USE qs_kind_types, ONLY: get_qs_kind,&
83 : qs_kind_type
84 : USE qs_ks_types, ONLY: qs_ks_env_type
85 : USE qs_mo_types, ONLY: get_mo_set,&
86 : mo_set_type
87 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
88 : release_neighbor_list_sets
89 : USE qs_neighbor_lists, ONLY: atom2d_build,&
90 : atom2d_cleanup,&
91 : build_neighbor_lists,&
92 : local_atoms_type,&
93 : pair_radius_setup
94 : USE rpa_main, ONLY: rpa_ri_compute_en
95 : USE rpa_rse, ONLY: rse_energy
96 : #include "./base/base_uses.f90"
97 :
98 : IMPLICIT NONE
99 :
100 : PRIVATE
101 :
102 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_gpw'
103 :
104 : PUBLIC :: mp2_gpw_main, create_mat_munu, grep_rows_in_subgroups, build_dbcsr_from_rows
105 :
106 : CONTAINS
107 :
108 : ! **************************************************************************************************
109 : !> \brief with a big bang to mp2
110 : !> \param qs_env ...
111 : !> \param mp2_env ...
112 : !> \param Emp2 ...
113 : !> \param Emp2_Cou ...
114 : !> \param Emp2_EX ...
115 : !> \param Emp2_S ...
116 : !> \param Emp2_T ...
117 : !> \param mos_mp2 ...
118 : !> \param para_env ...
119 : !> \param unit_nr ...
120 : !> \param calc_forces ...
121 : !> \param calc_ex ...
122 : !> \param do_ri_mp2 ...
123 : !> \param do_ri_rpa ...
124 : !> \param do_ri_sos_laplace_mp2 ...
125 : !> \author Mauro Del Ben and Joost VandeVondele
126 : ! **************************************************************************************************
127 606 : SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, &
128 606 : mos_mp2, para_env, unit_nr, calc_forces, calc_ex, do_ri_mp2, do_ri_rpa, &
129 : do_ri_sos_laplace_mp2)
130 : TYPE(qs_environment_type), POINTER :: qs_env
131 : TYPE(mp2_type) :: mp2_env
132 : REAL(KIND=dp), INTENT(OUT) :: Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
133 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos_mp2
134 : TYPE(mp_para_env_type), POINTER :: para_env
135 : INTEGER, INTENT(IN) :: unit_nr
136 : LOGICAL, INTENT(IN) :: calc_forces, calc_ex
137 : LOGICAL, INTENT(IN), OPTIONAL :: do_ri_mp2, do_ri_rpa, &
138 : do_ri_sos_laplace_mp2
139 :
140 : CHARACTER(LEN=*), PARAMETER :: routineN = 'mp2_gpw_main'
141 :
142 : INTEGER :: blacs_grid_layout, color_sub, dimen, dimen_RI, dimen_RI_red, eri_method, handle, &
143 : ispin, local_unit_nr, my_group_L_end, my_group_L_size, my_group_L_start, nmo, nspins, &
144 : potential_type, ri_metric_type
145 606 : INTEGER, ALLOCATABLE, DIMENSION(:) :: ends_array_mc, ends_array_mc_block, gw_corr_lev_occ, &
146 606 : gw_corr_lev_virt, homo, starts_array_mc, starts_array_mc_block
147 : INTEGER, DIMENSION(3) :: periodic
148 : LOGICAL :: blacs_repeatable, do_bse, do_im_time, do_kpoints_cubic_RPA, my_do_gw, &
149 : my_do_ri_mp2, my_do_ri_rpa, my_do_ri_sos_laplace_mp2
150 : REAL(KIND=dp) :: Emp2_AB, Emp2_BB, Emp2_Cou_BB, &
151 : Emp2_EX_BB, eps_gvg_rspace_old, &
152 : eps_pgf_orb_old, eps_rho_rspace_old
153 606 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: Eigenval
154 606 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: BIb_C_bse_ab, BIb_C_bse_ij
155 606 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues
156 606 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
157 : TYPE(block_ind_type), ALLOCATABLE, &
158 606 : DIMENSION(:, :, :) :: t_3c_O_ind
159 : TYPE(cell_type), POINTER :: cell
160 : TYPE(cp_blacs_env_type), POINTER :: blacs_env_sub, blacs_env_sub_mat_munu
161 : TYPE(cp_fm_type) :: fm_matrix_PQ
162 606 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff
163 606 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_L_kpoints, fm_matrix_Minv, &
164 606 : fm_matrix_Minv_L_kpoints, &
165 606 : fm_matrix_Minv_Vtrunc_Minv
166 : TYPE(cp_fm_type), POINTER :: mo_coeff_ptr
167 : TYPE(cp_logger_type), POINTER :: logger, logger_sub
168 : TYPE(dbcsr_p_type) :: mat_munu, mat_P_global
169 606 : TYPE(dbcsr_p_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff_all, mo_coeff_gw, mo_coeff_o, &
170 606 : mo_coeff_v
171 606 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
172 606 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp
173 4242 : TYPE(dbt_type) :: t_3c_M
174 606 : TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_O
175 : TYPE(dft_control_type), POINTER :: dft_control
176 606 : TYPE(group_dist_d1_type) :: gd_array, gd_B_all, gd_B_occ_bse, &
177 606 : gd_B_virt_bse
178 : TYPE(group_dist_d1_type), ALLOCATABLE, &
179 606 : DIMENSION(:) :: gd_B_virtual
180 : TYPE(hfx_compression_type), ALLOCATABLE, &
181 606 : DIMENSION(:, :, :) :: t_3c_O_compressed
182 : TYPE(kpoint_type), POINTER :: kpoints, kpoints_from_DFT
183 606 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
184 : TYPE(mp_para_env_type), POINTER :: para_env_sub
185 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
186 606 : POINTER :: sab_orb_sub
187 606 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
188 606 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
189 : TYPE(qs_ks_env_type), POINTER :: ks_env
190 : TYPE(three_dim_real_array), ALLOCATABLE, &
191 606 : DIMENSION(:) :: BIb_C, BIb_C_gw
192 :
193 606 : CALL timeset(routineN, handle)
194 :
195 : ! check if we want to do ri-mp2
196 606 : my_do_ri_mp2 = .FALSE.
197 606 : IF (PRESENT(do_ri_mp2)) my_do_ri_mp2 = do_ri_mp2
198 :
199 : ! check if we want to do ri-rpa
200 606 : my_do_ri_rpa = .FALSE.
201 606 : IF (PRESENT(do_ri_rpa)) my_do_ri_rpa = do_ri_rpa
202 :
203 : ! check if we want to do ri-sos-laplace-mp2
204 606 : my_do_ri_sos_laplace_mp2 = .FALSE.
205 606 : IF (PRESENT(do_ri_sos_laplace_mp2)) my_do_ri_sos_laplace_mp2 = do_ri_sos_laplace_mp2
206 :
207 : ! GW and SOS-MP2 cannot be used together
208 606 : IF (my_do_ri_sos_laplace_mp2) THEN
209 58 : CPASSERT(.NOT. mp2_env%ri_rpa%do_ri_g0w0)
210 : END IF
211 :
212 : ! check if we want to do imaginary time
213 606 : do_im_time = mp2_env%do_im_time
214 606 : do_bse = qs_env%mp2_env%ri_g0w0%do_bse
215 606 : do_kpoints_cubic_RPA = qs_env%mp2_env%ri_rpa_im_time%do_im_time_kpoints
216 :
217 606 : IF (do_kpoints_cubic_RPA .AND. mp2_env%ri_rpa%do_ri_g0w0) THEN
218 0 : CPABORT("Full RPA k-points (DO_KPOINTS in LOW_SCALING section) not implemented with GW")
219 : END IF
220 :
221 : ! Get the number of spins
222 606 : nspins = SIZE(mos_mp2)
223 :
224 : ! ... setup needed to be able to qs_integrate in a subgroup.
225 606 : IF (do_kpoints_cubic_RPA) THEN
226 4 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, kpoints=kpoints_from_DFT)
227 4 : mos(1:nspins) => kpoints_from_DFT%kp_env(1)%kpoint_env%mos(1:nspins, 1)
228 : ELSE
229 602 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, mos=mos)
230 : END IF
231 606 : CALL get_mo_set(mo_set=mos_mp2(1), nao=dimen)
232 5594 : ALLOCATE (homo(nspins), Eigenval(dimen, nspins), mo_coeff(nspins))
233 1352 : DO ispin = 1, nspins
234 : CALL get_mo_set(mo_set=mos_mp2(ispin), &
235 : eigenvalues=mo_eigenvalues, nmo=nmo, homo=homo(ispin), &
236 746 : mo_coeff=mo_coeff_ptr)
237 746 : mo_coeff(ispin) = mo_coeff_ptr
238 16314 : Eigenval(:, ispin) = mo_eigenvalues(:)
239 : END DO
240 :
241 : ! a para_env
242 606 : color_sub = para_env%mepos/mp2_env%mp2_num_proc
243 606 : ALLOCATE (para_env_sub)
244 606 : CALL para_env_sub%from_split(para_env, color_sub)
245 :
246 : ! each of the sub groups might need to generate output
247 606 : logger => cp_get_default_logger()
248 606 : IF (para_env%is_source()) THEN
249 303 : local_unit_nr = cp_logger_get_default_unit_nr(logger, local=.FALSE.)
250 : ELSE
251 303 : local_unit_nr = default_output_unit
252 : END IF
253 :
254 : ! get stuff
255 : CALL get_qs_env(qs_env, &
256 : ks_env=ks_env, &
257 : qs_kind_set=qs_kind_set, &
258 : cell=cell, &
259 : particle_set=particle_set, &
260 : atomic_kind_set=atomic_kind_set, &
261 : dft_control=dft_control, &
262 606 : matrix_s_kp=matrix_s_kp)
263 :
264 606 : CALL get_cell(cell=cell, periodic=periodic)
265 :
266 606 : IF (do_im_time) THEN
267 :
268 134 : IF (mp2_env%ri_metric%potential_type == ri_default) THEN
269 420 : IF (SUM(periodic) == 1 .OR. SUM(periodic) == 3) THEN
270 6 : mp2_env%ri_metric%potential_type = do_potential_id
271 : ELSE
272 54 : mp2_env%ri_metric%potential_type = do_potential_truncated
273 : END IF
274 : END IF
275 :
276 : ! statically initialize libint
277 134 : CALL cp_libint_static_init()
278 :
279 : END IF
280 :
281 606 : IF (mp2_env%ri_metric%potential_type == ri_default) THEN
282 260 : mp2_env%ri_metric%potential_type = do_potential_coulomb
283 : END IF
284 :
285 606 : IF (mp2_env%eri_method == eri_default) THEN
286 968 : IF (SUM(periodic) > 0) mp2_env%eri_method = do_eri_gpw
287 968 : IF (SUM(periodic) == 0) mp2_env%eri_method = do_eri_os
288 968 : IF (SUM(mp2_env%ri_rpa_im_time%kp_grid) > 0) mp2_env%eri_method = do_eri_os
289 242 : IF (mp2_env%method == mp2_method_gpw) mp2_env%eri_method = do_eri_gpw
290 242 : IF (mp2_env%method == ri_mp2_method_gpw) mp2_env%eri_method = do_eri_gpw
291 242 : IF (mp2_env%ri_rpa_im_time%do_im_time_kpoints) mp2_env%eri_method = do_eri_os
292 242 : IF (calc_forces .AND. mp2_env%eri_method == do_eri_os) mp2_env%eri_method = do_eri_gpw
293 : END IF
294 606 : eri_method = mp2_env%eri_method
295 :
296 606 : IF (unit_nr > 0 .AND. mp2_env%eri_method == do_eri_gpw) THEN
297 : WRITE (UNIT=unit_nr, FMT="(T3,A,T71,F10.1)") &
298 173 : "GPW_INFO| Density cutoff [a.u.]:", mp2_env%mp2_gpw%cutoff*0.5_dp
299 : WRITE (UNIT=unit_nr, FMT="(T3,A,T71,F10.1)") &
300 173 : "GPW_INFO| Relative density cutoff [a.u.]:", mp2_env%mp2_gpw%relative_cutoff*0.5_dp
301 173 : CALL m_flush(unit_nr)
302 : END IF
303 :
304 606 : IF (.NOT. mp2_env%ri_g0w0%print_local_bandgap) THEN
305 : ! a logger
306 600 : NULLIFY (logger_sub)
307 : CALL cp_logger_create(logger_sub, para_env=para_env_sub, &
308 600 : default_global_unit_nr=local_unit_nr, close_global_unit_on_dealloc=.FALSE.)
309 600 : CALL cp_logger_set(logger_sub, local_filename="MP2_localLog")
310 : ! set to a custom print level (we could also have a different print level for para_env%source)
311 600 : logger_sub%iter_info%print_level = mp2_env%mp2_gpw%print_level
312 600 : CALL cp_add_default_logger(logger_sub)
313 : END IF
314 :
315 : ! a blacs_env (ignore the globenv stored defaults for now)
316 606 : blacs_grid_layout = BLACS_GRID_SQUARE
317 606 : blacs_repeatable = .TRUE.
318 606 : NULLIFY (blacs_env_sub)
319 : CALL cp_blacs_env_create(blacs_env_sub, para_env_sub, &
320 : blacs_grid_layout, &
321 606 : blacs_repeatable)
322 :
323 606 : blacs_env_sub_mat_munu => blacs_env_sub
324 :
325 606 : matrix_s(1:1) => matrix_s_kp(1:1, 1)
326 :
327 606 : CALL get_eps_old(dft_control, eps_pgf_orb_old, eps_rho_rspace_old, eps_gvg_rspace_old)
328 :
329 : CALL create_mat_munu(mat_munu, qs_env, mp2_env%mp2_gpw%eps_grid, &
330 : blacs_env_sub_mat_munu, do_alloc_blocks_from_nbl=.NOT. do_im_time, sab_orb_sub=sab_orb_sub, &
331 : do_kpoints=mp2_env%ri_rpa_im_time%do_im_time_kpoints, &
332 606 : dbcsr_sym_type=dbcsr_type_symmetric)
333 :
334 : ! which RI metric we want to have
335 606 : ri_metric_type = mp2_env%ri_metric%potential_type
336 :
337 : ! which interaction potential
338 606 : potential_type = mp2_env%potential_parameter%potential_type
339 :
340 : ! check if we want to do ri-g0w0 on top of ri-rpa
341 606 : my_do_gw = mp2_env%ri_rpa%do_ri_g0w0
342 3030 : ALLOCATE (gw_corr_lev_occ(nspins), gw_corr_lev_virt(nspins))
343 606 : gw_corr_lev_occ(1) = mp2_env%ri_g0w0%corr_mos_occ
344 606 : gw_corr_lev_virt(1) = mp2_env%ri_g0w0%corr_mos_virt
345 606 : IF (nspins == 2) THEN
346 140 : gw_corr_lev_occ(2) = mp2_env%ri_g0w0%corr_mos_occ_beta
347 140 : gw_corr_lev_virt(2) = mp2_env%ri_g0w0%corr_mos_virt_beta
348 : END IF
349 :
350 : ! After the components are inside of the routines, we can move this line insight the branch
351 8438 : ALLOCATE (mo_coeff_o(nspins), mo_coeff_v(nspins), mo_coeff_all(nspins), mo_coeff_gw(nspins))
352 :
353 : ! for imag. time, we do not need this
354 606 : IF (.NOT. do_im_time) THEN
355 :
356 : ! new routine: replicate a full matrix from one para_env to a smaller one
357 : ! keeping the memory usage as small as possible in this case the
358 : ! output the two part of the C matrix (virtual, occupied)
359 1054 : DO ispin = 1, nspins
360 :
361 : CALL replicate_mat_to_subgroup(para_env, para_env_sub, mo_coeff(ispin), dimen, homo(ispin), mat_munu%matrix, &
362 : mo_coeff_o(ispin)%matrix, mo_coeff_v(ispin)%matrix, &
363 : mo_coeff_all(ispin)%matrix, mo_coeff_gw(ispin)%matrix, &
364 1054 : my_do_gw, gw_corr_lev_occ(ispin), gw_corr_lev_virt(ispin), mp2_env%mp2_gpw%eps_filter)
365 : END DO
366 :
367 : END IF
368 :
369 : ! now we're kind of ready to go....
370 606 : Emp2_S = 0.0_dp
371 606 : Emp2_T = 0.0_dp
372 606 : IF (my_do_ri_mp2 .OR. my_do_ri_rpa .OR. my_do_ri_sos_laplace_mp2) THEN
373 : ! RI-GPW integrals (same stuff for both RPA and MP2)
374 592 : IF (nspins == 2) THEN
375 : ! open shell case (RI) here the (ia|K) integrals are computed for both the alpha and beta components
376 : CALL mp2_ri_gpw_compute_in( &
377 : BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd_array, gd_B_virtual, dimen_RI, dimen_RI_red, qs_env, &
378 : para_env, para_env_sub, color_sub, cell, particle_set, &
379 : atomic_kind_set, qs_kind_set, mo_coeff, fm_matrix_PQ, fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, &
380 : fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, nmo, homo, mat_munu, sab_orb_sub, &
381 : mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, &
382 : mp2_env%mp2_gpw%eps_filter, unit_nr, &
383 : mp2_env%mp2_memory, mp2_env%calc_PQ_cond_num, calc_forces, blacs_env_sub, my_do_gw .AND. .NOT. do_im_time, &
384 : do_bse, gd_B_all, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, &
385 : gw_corr_lev_occ(1), gw_corr_lev_virt(1), &
386 : do_im_time, do_kpoints_cubic_RPA, kpoints, &
387 : t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
388 : mp2_env%ri_metric, &
389 272 : gd_B_occ_bse, gd_B_virt_bse)
390 : ELSE
391 : ! closed shell case (RI)
392 : CALL mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd_array, gd_B_virtual, &
393 : dimen_RI, dimen_RI_red, qs_env, para_env, para_env_sub, &
394 : color_sub, cell, particle_set, &
395 : atomic_kind_set, qs_kind_set, mo_coeff, fm_matrix_PQ, &
396 : fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, &
397 : fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, nmo, homo, &
398 : mat_munu, sab_orb_sub, &
399 : mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, &
400 : mp2_env%mp2_gpw%eps_filter, unit_nr, &
401 : mp2_env%mp2_memory, mp2_env%calc_PQ_cond_num, calc_forces, &
402 : blacs_env_sub, my_do_gw .AND. .NOT. do_im_time, do_bse, gd_B_all, &
403 : starts_array_mc, ends_array_mc, &
404 : starts_array_mc_block, ends_array_mc_block, &
405 : gw_corr_lev_occ(1), gw_corr_lev_virt(1), &
406 : do_im_time, do_kpoints_cubic_RPA, kpoints, &
407 : t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
408 886 : mp2_env%ri_metric, gd_B_occ_bse, gd_B_virt_bse)
409 : END IF
410 :
411 : ELSE
412 : ! Canonical MP2-GPW
413 14 : IF (nspins == 2) THEN
414 : ! alpha-alpha and alpha-beta components
415 2 : IF (unit_nr > 0) WRITE (unit_nr, *)
416 2 : IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Alpha (ia|'
417 : CALL mp2_gpw_compute( &
418 : Emp2, Emp2_Cou, Emp2_EX, qs_env, para_env, para_env_sub, color_sub, &
419 : cell, particle_set, &
420 : atomic_kind_set, qs_kind_set, mo_coeff(1), Eigenval, nmo, homo, mat_munu, &
421 : sab_orb_sub, mo_coeff_o, mo_coeff_v, mp2_env%mp2_gpw%eps_filter, unit_nr, &
422 2 : mp2_env%mp2_memory, calc_ex, blacs_env_sub, Emp2_AB)
423 :
424 : ! beta-beta component
425 2 : IF (unit_nr > 0) WRITE (unit_nr, *)
426 2 : IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Beta (ia|'
427 : CALL mp2_gpw_compute( &
428 : Emp2_BB, Emp2_Cou_BB, Emp2_EX_BB, qs_env, para_env, para_env_sub, color_sub, cell, particle_set, &
429 : atomic_kind_set, qs_kind_set, mo_coeff(2), Eigenval(:, 2:2), nmo, homo(2:2), mat_munu, &
430 : sab_orb_sub, mo_coeff_o(2:2), mo_coeff_v(2:2), mp2_env%mp2_gpw%eps_filter, unit_nr, &
431 2 : mp2_env%mp2_memory, calc_ex, blacs_env_sub)
432 :
433 : ! make order on the MP2 energy contributions
434 2 : Emp2_Cou = Emp2_Cou*0.25_dp
435 2 : Emp2_EX = Emp2_EX*0.5_dp
436 :
437 2 : Emp2_Cou_BB = Emp2_Cou_BB*0.25_dp
438 2 : Emp2_EX_BB = Emp2_EX_BB*0.5_dp
439 :
440 2 : Emp2_S = Emp2_AB
441 2 : Emp2_T = Emp2_Cou + Emp2_Cou_BB + Emp2_EX + Emp2_EX_BB
442 :
443 2 : Emp2_Cou = Emp2_Cou + Emp2_Cou_BB + Emp2_AB
444 2 : Emp2_EX = Emp2_EX + Emp2_EX_BB
445 2 : Emp2 = Emp2_EX + Emp2_Cou
446 :
447 : ELSE
448 : ! closed shell case
449 : CALL mp2_gpw_compute( &
450 : Emp2, Emp2_Cou, Emp2_EX, qs_env, para_env, para_env_sub, color_sub, cell, particle_set, &
451 : atomic_kind_set, qs_kind_set, mo_coeff(1), Eigenval(:, 1:1), nmo, homo(1:1), mat_munu, &
452 : sab_orb_sub, mo_coeff_o(1:1), mo_coeff_v(1:1), mp2_env%mp2_gpw%eps_filter, unit_nr, &
453 12 : mp2_env%mp2_memory, calc_ex, blacs_env_sub)
454 : END IF
455 : END IF
456 :
457 : ! Free possibly large buffers allocated by dbcsr on the GPU,
458 : ! large hybrid dgemm/pdgemm's coming later will need the space.
459 606 : CALL dbcsr_clear_mempools()
460 :
461 606 : IF (calc_forces .AND. .NOT. do_im_time) THEN
462 : ! make a copy of mo_coeff_o and mo_coeff_v
463 1988 : ALLOCATE (mp2_env%ri_grad%mo_coeff_o(nspins), mp2_env%ri_grad%mo_coeff_v(nspins))
464 604 : DO ispin = 1, nspins
465 344 : NULLIFY (mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
466 344 : CALL dbcsr_init_p(mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
467 : CALL dbcsr_copy(mp2_env%ri_grad%mo_coeff_o(ispin)%matrix, mo_coeff_o(ispin)%matrix, &
468 344 : name="mo_coeff_o"//cp_to_string(ispin))
469 344 : NULLIFY (mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
470 344 : CALL dbcsr_init_p(mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
471 : CALL dbcsr_copy(mp2_env%ri_grad%mo_coeff_v(ispin)%matrix, mo_coeff_v(ispin)%matrix, &
472 604 : name="mo_coeff_v"//cp_to_string(ispin))
473 : END DO
474 260 : CALL get_group_dist(gd_array, color_sub, my_group_L_start, my_group_L_end, my_group_L_size)
475 : END IF
476 : ! Copy mo coeffs for RPA AXK
477 606 : IF (mp2_env%ri_rpa%do_ri_axk) THEN
478 6 : NULLIFY (mp2_env%ri_rpa%mo_coeff_o)
479 6 : CALL dbcsr_init_p(mp2_env%ri_rpa%mo_coeff_o)
480 6 : CALL dbcsr_copy(mp2_env%ri_rpa%mo_coeff_o, mo_coeff_o(1)%matrix, name="mo_coeff_o")
481 6 : NULLIFY (mp2_env%ri_rpa%mo_coeff_v)
482 6 : CALL dbcsr_init_p(mp2_env%ri_rpa%mo_coeff_v)
483 6 : CALL dbcsr_copy(mp2_env%ri_rpa%mo_coeff_v, mo_coeff_v(1)%matrix, name="mo_coeff_v")
484 : END IF
485 :
486 606 : IF (.NOT. do_im_time) THEN
487 :
488 1054 : DO ispin = 1, nspins
489 582 : CALL dbcsr_release(mo_coeff_o(ispin)%matrix)
490 582 : DEALLOCATE (mo_coeff_o(ispin)%matrix)
491 582 : CALL dbcsr_release(mo_coeff_v(ispin)%matrix)
492 582 : DEALLOCATE (mo_coeff_v(ispin)%matrix)
493 1054 : IF (my_do_gw) THEN
494 30 : CALL dbcsr_release(mo_coeff_all(ispin)%matrix)
495 30 : DEALLOCATE (mo_coeff_all(ispin)%matrix)
496 : END IF
497 : END DO
498 472 : DEALLOCATE (mo_coeff_o, mo_coeff_v)
499 472 : IF (my_do_gw) DEALLOCATE (mo_coeff_all)
500 :
501 : END IF
502 :
503 606 : IF (.NOT. calc_forces) THEN
504 296 : IF (.NOT. mp2_env%ri_rpa%do_ri_axk) THEN
505 :
506 290 : CALL dbcsr_release(mat_munu%matrix)
507 290 : DEALLOCATE (mat_munu%matrix)
508 :
509 290 : CALL release_neighbor_list_sets(sab_orb_sub)
510 :
511 : END IF
512 :
513 : END IF
514 :
515 : ! decide if to do RI-RPA or RI-MP2
516 606 : IF (my_do_ri_rpa .OR. my_do_ri_sos_laplace_mp2) THEN
517 :
518 246 : IF (do_im_time) THEN
519 :
520 134 : CALL create_matrix_P(mat_P_global, qs_env, mp2_env, para_env)
521 :
522 : ! To be removed later
523 566 : ALLOCATE (BIb_C(nspins))
524 : END IF
525 :
526 246 : IF (.NOT. ALLOCATED(BIb_C)) ALLOCATE (BIb_C(nspins))
527 954 : IF (.NOT. ALLOCATED(BIb_C_gw)) ALLOCATE (BIb_C_gw(nspins))
528 678 : IF (.NOT. ALLOCATED(gd_B_virtual)) ALLOCATE (gd_B_virtual(nspins))
529 :
530 : ! RI-RPA
531 : CALL rpa_ri_compute_en(qs_env, Emp2, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, &
532 : para_env, para_env_sub, color_sub, &
533 : gd_array, gd_B_virtual, gd_B_all, gd_B_occ_bse, gd_B_virt_bse, &
534 : mo_coeff, fm_matrix_PQ, fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, &
535 : fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, kpoints, &
536 : Eigenval, nmo, homo, dimen_RI, dimen_RI_red, gw_corr_lev_occ, gw_corr_lev_virt, &
537 : unit_nr, my_do_ri_sos_laplace_mp2, my_do_gw, do_im_time, do_bse, matrix_s, &
538 : mat_munu, mat_P_global, &
539 : t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
540 : starts_array_mc, ends_array_mc, &
541 246 : starts_array_mc_block, ends_array_mc_block, calc_forces)
542 :
543 246 : IF (mp2_env%ri_rpa%do_rse) &
544 4 : CALL rse_energy(qs_env, mp2_env, para_env, dft_control, mo_coeff, nmo, homo, Eigenval)
545 :
546 246 : IF (do_im_time) THEN
547 134 : IF (ASSOCIATED(mat_P_global%matrix)) THEN
548 134 : CALL dbcsr_release(mat_P_global%matrix)
549 134 : DEALLOCATE (mat_P_global%matrix)
550 : END IF
551 :
552 134 : CALL cp_libint_static_cleanup()
553 134 : IF (calc_forces) CALL cp_fm_release(fm_matrix_PQ)
554 : END IF
555 :
556 : ! Release some memory for AXK
557 246 : IF (mp2_env%ri_rpa%do_ri_axk .OR. (calc_forces .AND. do_im_time)) THEN
558 :
559 56 : CALL dbcsr_release(mat_munu%matrix)
560 56 : DEALLOCATE (mat_munu%matrix)
561 :
562 56 : CALL release_neighbor_list_sets(sab_orb_sub)
563 :
564 : END IF
565 :
566 : ELSE
567 360 : IF (my_do_ri_mp2) THEN
568 346 : Emp2 = 0.0_dp
569 346 : Emp2_Cou = 0.0_dp
570 346 : Emp2_EX = 0.0_dp
571 :
572 : ! RI-MP2-GPW compute energy
573 : CALL mp2_ri_gpw_compute_en( &
574 : Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, BIb_C, mp2_env, para_env, para_env_sub, color_sub, &
575 : gd_array, gd_B_virtual, &
576 346 : Eigenval, nmo, homo, dimen_RI_red, unit_nr, calc_forces, calc_ex)
577 :
578 : END IF
579 : END IF
580 :
581 : ! if we need forces time to calculate the MP2 non-separable contribution
582 : ! and start computing the Lagrangian
583 606 : IF (calc_forces .AND. .NOT. do_im_time) THEN
584 :
585 : CALL calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, &
586 : particle_set, atomic_kind_set, qs_kind_set, &
587 : mo_coeff, nmo, homo, dimen_RI, Eigenval, &
588 : my_group_L_start, my_group_L_end, my_group_L_size, &
589 260 : sab_orb_sub, mat_munu, blacs_env_sub)
590 :
591 604 : DO ispin = 1, nspins
592 344 : CALL dbcsr_release(mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
593 344 : DEALLOCATE (mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
594 :
595 344 : CALL dbcsr_release(mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
596 604 : DEALLOCATE (mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
597 : END DO
598 260 : DEALLOCATE (mp2_env%ri_grad%mo_coeff_o, mp2_env%ri_grad%mo_coeff_v)
599 :
600 260 : CALL dbcsr_release(mat_munu%matrix)
601 260 : DEALLOCATE (mat_munu%matrix)
602 :
603 260 : CALL release_neighbor_list_sets(sab_orb_sub)
604 :
605 : END IF
606 :
607 : !XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXx
608 : ! moved from above
609 606 : IF (my_do_gw .AND. .NOT. do_im_time) THEN
610 56 : DO ispin = 1, nspins
611 30 : CALL dbcsr_release(mo_coeff_gw(ispin)%matrix)
612 56 : DEALLOCATE (mo_coeff_gw(ispin)%matrix)
613 : END DO
614 26 : DEALLOCATE (mo_coeff_gw)
615 : END IF
616 :
617 : ! re-init the radii to be able to generate pair lists with MP2-appropriate screening
618 606 : dft_control%qs_control%eps_pgf_orb = eps_pgf_orb_old
619 606 : dft_control%qs_control%eps_rho_rspace = eps_rho_rspace_old
620 606 : dft_control%qs_control%eps_gvg_rspace = eps_gvg_rspace_old
621 606 : CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
622 :
623 606 : CALL cp_blacs_env_release(blacs_env_sub)
624 :
625 606 : IF (.NOT. mp2_env%ri_g0w0%print_local_bandgap) THEN
626 600 : CALL cp_rm_default_logger()
627 600 : CALL cp_logger_release(logger_sub)
628 : END IF
629 :
630 606 : CALL mp_para_env_release(para_env_sub)
631 :
632 : ! finally solve the z-vector equation if forces are required
633 606 : IF (calc_forces .AND. .NOT. do_im_time) THEN
634 : CALL solve_z_vector_eq(qs_env, mp2_env, para_env, dft_control, &
635 260 : mo_coeff, nmo, homo, Eigenval, unit_nr)
636 : END IF
637 :
638 606 : DEALLOCATE (Eigenval, mo_coeff)
639 :
640 606 : CALL timestop(handle)
641 :
642 4788 : END SUBROUTINE mp2_gpw_main
643 :
644 : ! **************************************************************************************************
645 : !> \brief ...
646 : !> \param para_env ...
647 : !> \param para_env_sub ...
648 : !> \param mo_coeff ...
649 : !> \param dimen ...
650 : !> \param homo ...
651 : !> \param mat_munu ...
652 : !> \param mo_coeff_o ...
653 : !> \param mo_coeff_v ...
654 : !> \param mo_coeff_all ...
655 : !> \param mo_coeff_gw ...
656 : !> \param my_do_gw ...
657 : !> \param gw_corr_lev_occ ...
658 : !> \param gw_corr_lev_virt ...
659 : !> \param eps_filter ...
660 : ! **************************************************************************************************
661 582 : SUBROUTINE replicate_mat_to_subgroup(para_env, para_env_sub, mo_coeff, dimen, homo, mat_munu, &
662 : mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, my_do_gw, &
663 : gw_corr_lev_occ, gw_corr_lev_virt, eps_filter)
664 : TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_sub
665 : TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
666 : INTEGER, INTENT(IN) :: dimen, homo
667 : TYPE(dbcsr_type), INTENT(INOUT) :: mat_munu
668 : TYPE(dbcsr_type), POINTER :: mo_coeff_o, mo_coeff_v, mo_coeff_all, &
669 : mo_coeff_gw
670 : LOGICAL, INTENT(IN) :: my_do_gw
671 : INTEGER, INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt
672 : REAL(KIND=dp), INTENT(IN) :: eps_filter
673 :
674 : CHARACTER(LEN=*), PARAMETER :: routineN = 'replicate_mat_to_subgroup'
675 :
676 : INTEGER :: handle
677 582 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: C
678 582 : TYPE(group_dist_d1_type) :: gd_array
679 :
680 582 : CALL timeset(routineN, handle)
681 :
682 : CALL grep_rows_in_subgroups(para_env, para_env_sub, mo_coeff, gd_array, C)
683 :
684 : ! create and fill mo_coeff_o, mo_coeff_v and mo_coeff_all
685 582 : ALLOCATE (mo_coeff_o)
686 : CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_o, C(:, 1:homo), &
687 582 : mat_munu, gd_array, eps_filter)
688 :
689 582 : ALLOCATE (mo_coeff_v)
690 : CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_v, C(:, homo + 1:dimen), &
691 582 : mat_munu, gd_array, eps_filter)
692 :
693 582 : IF (my_do_gw) THEN
694 30 : ALLOCATE (mo_coeff_gw)
695 : CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_gw, C(:, homo - gw_corr_lev_occ + 1:homo + gw_corr_lev_virt), &
696 30 : mat_munu, gd_array, eps_filter)
697 :
698 : ! all levels
699 30 : ALLOCATE (mo_coeff_all)
700 : CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_all, C, &
701 30 : mat_munu, gd_array, eps_filter)
702 :
703 : END IF
704 :
705 582 : DEALLOCATE (C)
706 582 : CALL release_group_dist(gd_array)
707 :
708 582 : CALL timestop(handle)
709 :
710 582 : END SUBROUTINE replicate_mat_to_subgroup
711 :
712 : ! **************************************************************************************************
713 : !> \brief ...
714 : !> \param para_env ...
715 : !> \param para_env_sub ...
716 : !> \param mo_coeff ...
717 : !> \param gd_array ...
718 : !> \param C ...
719 : ! **************************************************************************************************
720 606 : SUBROUTINE grep_rows_in_subgroups(para_env, para_env_sub, mo_coeff, gd_array, C)
721 : TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_sub
722 : TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
723 : TYPE(group_dist_d1_type), INTENT(OUT) :: gd_array
724 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :), &
725 : INTENT(OUT) :: C
726 :
727 : CHARACTER(LEN=*), PARAMETER :: routineN = 'grep_rows_in_subgroups'
728 :
729 : INTEGER :: handle, i_global, iiB, j_global, jjB, max_row_col_local, my_mu_end, my_mu_size, &
730 : my_mu_start, ncol_global, ncol_local, ncol_rec, nrow_global, nrow_local, nrow_rec, &
731 : proc_receive_static, proc_send_static, proc_shift
732 606 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: local_col_row_info, rec_col_row_info
733 606 : INTEGER, DIMENSION(:), POINTER :: col_indices, col_indices_rec, &
734 606 : row_indices, row_indices_rec
735 606 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: local_C, rec_C
736 : REAL(KIND=dp), CONTIGUOUS, DIMENSION(:, :), &
737 606 : POINTER :: local_C_internal
738 :
739 606 : CALL timeset(routineN, handle)
740 :
741 : CALL cp_fm_get_info(matrix=mo_coeff, &
742 : ncol_global=ncol_global, &
743 : nrow_global=nrow_global, &
744 : nrow_local=nrow_local, &
745 : ncol_local=ncol_local, &
746 : row_indices=row_indices, &
747 : col_indices=col_indices, &
748 606 : local_data=local_C_internal)
749 :
750 606 : CALL create_group_dist(gd_array, para_env_sub%num_pe, nrow_global)
751 606 : CALL get_group_dist(gd_array, para_env_sub%mepos, my_mu_start, my_mu_end, my_mu_size)
752 :
753 : ! local storage for the C matrix
754 2424 : ALLOCATE (C(my_mu_size, ncol_global))
755 248548 : C = 0.0_dp
756 :
757 2424 : ALLOCATE (local_C(nrow_local, ncol_local))
758 134229 : local_C(:, :) = local_C_internal(1:nrow_local, 1:ncol_local)
759 606 : NULLIFY (local_C_internal)
760 :
761 606 : max_row_col_local = MAX(nrow_local, ncol_local)
762 606 : CALL para_env%max(max_row_col_local)
763 :
764 2424 : ALLOCATE (local_col_row_info(0:max_row_col_local, 2))
765 25026 : local_col_row_info = 0
766 : ! 0,1 nrows
767 606 : local_col_row_info(0, 1) = nrow_local
768 6129 : local_col_row_info(1:nrow_local, 1) = row_indices(1:nrow_local)
769 : ! 0,2 ncols
770 606 : local_col_row_info(0, 2) = ncol_local
771 11604 : local_col_row_info(1:ncol_local, 2) = col_indices(1:ncol_local)
772 :
773 2424 : ALLOCATE (rec_col_row_info(0:max_row_col_local, 2))
774 :
775 : ! accumulate data on C buffer starting from myself
776 6129 : DO iiB = 1, nrow_local
777 5523 : i_global = row_indices(iiB)
778 6129 : IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN
779 128148 : DO jjB = 1, ncol_local
780 122625 : j_global = col_indices(jjB)
781 128148 : C(i_global - my_mu_start + 1, j_global) = local_C(iiB, jjB)
782 : END DO
783 : END IF
784 : END DO
785 :
786 : ! start ring communication for collecting the data from the other
787 606 : proc_send_static = MODULO(para_env%mepos + 1, para_env%num_pe)
788 606 : proc_receive_static = MODULO(para_env%mepos - 1, para_env%num_pe)
789 1212 : DO proc_shift = 1, para_env%num_pe - 1
790 : ! first exchange information on the local data
791 25026 : rec_col_row_info = 0
792 606 : CALL para_env%sendrecv(local_col_row_info, proc_send_static, rec_col_row_info, proc_receive_static)
793 606 : nrow_rec = rec_col_row_info(0, 1)
794 606 : ncol_rec = rec_col_row_info(0, 2)
795 :
796 1818 : ALLOCATE (row_indices_rec(nrow_rec))
797 6129 : row_indices_rec = rec_col_row_info(1:nrow_rec, 1)
798 :
799 1818 : ALLOCATE (col_indices_rec(ncol_rec))
800 11604 : col_indices_rec = rec_col_row_info(1:ncol_rec, 2)
801 :
802 2424 : ALLOCATE (rec_C(nrow_rec, ncol_rec))
803 134229 : rec_C = 0.0_dp
804 :
805 : ! then send and receive the real data
806 606 : CALL para_env%sendrecv(local_C, proc_send_static, rec_C, proc_receive_static)
807 :
808 : ! accumulate the received data on C buffer
809 6129 : DO iiB = 1, nrow_rec
810 5523 : i_global = row_indices_rec(iiB)
811 6129 : IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN
812 119456 : DO jjB = 1, ncol_rec
813 114319 : j_global = col_indices_rec(jjB)
814 119456 : C(i_global - my_mu_start + 1, j_global) = rec_C(iiB, jjB)
815 : END DO
816 : END IF
817 : END DO
818 :
819 25026 : local_col_row_info(:, :) = rec_col_row_info
820 606 : DEALLOCATE (local_C)
821 2424 : ALLOCATE (local_C(nrow_rec, ncol_rec))
822 134229 : local_C(:, :) = rec_C
823 :
824 606 : DEALLOCATE (col_indices_rec)
825 606 : DEALLOCATE (row_indices_rec)
826 1212 : DEALLOCATE (rec_C)
827 : END DO
828 :
829 606 : DEALLOCATE (local_C)
830 606 : DEALLOCATE (local_col_row_info)
831 606 : DEALLOCATE (rec_col_row_info)
832 :
833 606 : CALL timestop(handle)
834 :
835 2424 : END SUBROUTINE grep_rows_in_subgroups
836 :
837 : ! **************************************************************************************************
838 : !> \brief Encapsulate the building of dbcsr_matrices mo_coeff_(v,o,all)
839 : !> \param para_env_sub ...
840 : !> \param mo_coeff_to_build ...
841 : !> \param Cread ...
842 : !> \param mat_munu ...
843 : !> \param gd_array ...
844 : !> \param eps_filter ...
845 : !> \author Jan Wilhelm, Code by Mauro Del Ben
846 : ! **************************************************************************************************
847 1248 : SUBROUTINE build_dbcsr_from_rows(para_env_sub, mo_coeff_to_build, Cread, &
848 : mat_munu, gd_array, eps_filter)
849 : TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
850 : TYPE(dbcsr_type) :: mo_coeff_to_build
851 : REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: Cread
852 : TYPE(dbcsr_type), INTENT(INOUT) :: mat_munu
853 : TYPE(group_dist_d1_type), INTENT(IN) :: gd_array
854 : REAL(KIND=dp), INTENT(IN) :: eps_filter
855 :
856 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_dbcsr_from_rows'
857 :
858 : INTEGER :: blk, col, col_offset, col_size, handle, i, i_global, j, j_global, my_mu_end, &
859 : my_mu_start, ncol_global, proc_receive, proc_send, proc_shift, rec_mu_end, rec_mu_size, &
860 : rec_mu_start, row, row_offset, row_size
861 1248 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rec_C
862 1248 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: data_block
863 : TYPE(dbcsr_iterator_type) :: iter
864 :
865 1248 : CALL timeset(routineN, handle)
866 :
867 1248 : ncol_global = SIZE(Cread, 2)
868 :
869 1248 : CALL get_group_dist(gd_array, para_env_sub%mepos, my_mu_start, my_mu_end)
870 :
871 : CALL cp_dbcsr_m_by_n_from_row_template(mo_coeff_to_build, template=mat_munu, n=ncol_global, &
872 1248 : sym=dbcsr_type_no_symmetry, data_type=dbcsr_type_real_default)
873 1248 : CALL dbcsr_reserve_all_blocks(mo_coeff_to_build)
874 :
875 : ! accumulate data on mo_coeff_to_build starting from myself
876 1248 : CALL dbcsr_iterator_start(iter, mo_coeff_to_build)
877 4788 : DO WHILE (dbcsr_iterator_blocks_left(iter))
878 : CALL dbcsr_iterator_next_block(iter, row, col, data_block, blk, &
879 : row_size=row_size, col_size=col_size, &
880 3540 : row_offset=row_offset, col_offset=col_offset)
881 27700 : DO i = 1, row_size
882 22912 : i_global = row_offset + i - 1
883 26452 : IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN
884 284912 : DO j = 1, col_size
885 262176 : j_global = col_offset + j - 1
886 284912 : data_block(i, j) = Cread(i_global - my_mu_start + 1, col_offset + j - 1)
887 : END DO
888 : END IF
889 : END DO
890 : END DO
891 1248 : CALL dbcsr_iterator_stop(iter)
892 :
893 : ! start ring communication in the subgroup for collecting the data from the other
894 : ! proc (occupied)
895 1328 : DO proc_shift = 1, para_env_sub%num_pe - 1
896 80 : proc_send = MODULO(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
897 80 : proc_receive = MODULO(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
898 :
899 80 : CALL get_group_dist(gd_array, proc_receive, rec_mu_start, rec_mu_end, rec_mu_size)
900 :
901 320 : ALLOCATE (rec_C(rec_mu_size, ncol_global))
902 9110 : rec_C = 0.0_dp
903 :
904 : ! then send and receive the real data
905 9110 : CALL para_env_sub%sendrecv(Cread, proc_send, rec_C, proc_receive)
906 :
907 : ! accumulate data on mo_coeff_to_build the data received from proc_rec
908 80 : CALL dbcsr_iterator_start(iter, mo_coeff_to_build)
909 188 : DO WHILE (dbcsr_iterator_blocks_left(iter))
910 : CALL dbcsr_iterator_next_block(iter, row, col, data_block, blk, &
911 : row_size=row_size, col_size=col_size, &
912 108 : row_offset=row_offset, col_offset=col_offset)
913 912 : DO i = 1, row_size
914 724 : i_global = row_offset + i - 1
915 832 : IF (i_global >= rec_mu_start .AND. i_global <= rec_mu_end) THEN
916 1910 : DO j = 1, col_size
917 1734 : j_global = col_offset + j - 1
918 1910 : data_block(i, j) = rec_C(i_global - rec_mu_start + 1, col_offset + j - 1)
919 : END DO
920 : END IF
921 : END DO
922 : END DO
923 80 : CALL dbcsr_iterator_stop(iter)
924 :
925 1408 : DEALLOCATE (rec_C)
926 :
927 : END DO
928 1248 : CALL dbcsr_filter(mo_coeff_to_build, eps_filter)
929 :
930 1248 : CALL timestop(handle)
931 :
932 2496 : END SUBROUTINE build_dbcsr_from_rows
933 :
934 : ! **************************************************************************************************
935 : !> \brief Encapsulate the building of dbcsr_matrix mat_munu
936 : !> \param mat_munu ...
937 : !> \param qs_env ...
938 : !> \param eps_grid ...
939 : !> \param blacs_env_sub ...
940 : !> \param do_ri_aux_basis ...
941 : !> \param do_mixed_basis ...
942 : !> \param group_size_prim ...
943 : !> \param do_alloc_blocks_from_nbl ...
944 : !> \param do_kpoints ...
945 : !> \param sab_orb_sub ...
946 : !> \param dbcsr_sym_type ...
947 : !> \author Jan Wilhelm, code by Mauro Del Ben
948 : ! **************************************************************************************************
949 818 : SUBROUTINE create_mat_munu(mat_munu, qs_env, eps_grid, blacs_env_sub, &
950 : do_ri_aux_basis, do_mixed_basis, group_size_prim, &
951 : do_alloc_blocks_from_nbl, do_kpoints, sab_orb_sub, dbcsr_sym_type)
952 :
953 : TYPE(dbcsr_p_type), INTENT(OUT) :: mat_munu
954 : TYPE(qs_environment_type), POINTER :: qs_env
955 : REAL(KIND=dp) :: eps_grid
956 : TYPE(cp_blacs_env_type), POINTER :: blacs_env_sub
957 : LOGICAL, INTENT(IN), OPTIONAL :: do_ri_aux_basis, do_mixed_basis
958 : INTEGER, INTENT(IN), OPTIONAL :: group_size_prim
959 : LOGICAL, INTENT(IN), OPTIONAL :: do_alloc_blocks_from_nbl, do_kpoints
960 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
961 : OPTIONAL, POINTER :: sab_orb_sub
962 : CHARACTER, OPTIONAL :: dbcsr_sym_type
963 :
964 : CHARACTER(LEN=*), PARAMETER :: routineN = 'create_mat_munu'
965 :
966 : CHARACTER :: my_dbcsr_sym_type
967 : INTEGER :: handle, ikind, natom, nkind
968 818 : INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
969 : LOGICAL :: my_do_alloc_blocks_from_nbl, &
970 : my_do_kpoints, my_do_mixed_basis, &
971 : my_do_ri_aux_basis
972 818 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: orb_present
973 818 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: orb_radius
974 818 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
975 : REAL(KIND=dp) :: subcells
976 818 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
977 : TYPE(cell_type), POINTER :: cell
978 : TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist_sub
979 : TYPE(dft_control_type), POINTER :: dft_control
980 : TYPE(distribution_1d_type), POINTER :: local_molecules_sub, local_particles_sub
981 : TYPE(distribution_2d_type), POINTER :: distribution_2d_sub
982 818 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_ri_aux
983 : TYPE(gto_basis_set_type), POINTER :: orb_basis_set
984 818 : TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
985 818 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
986 818 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
987 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
988 818 : POINTER :: my_sab_orb_sub
989 818 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
990 818 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
991 :
992 818 : CALL timeset(routineN, handle)
993 :
994 818 : NULLIFY (basis_set_ri_aux)
995 :
996 818 : my_do_ri_aux_basis = .FALSE.
997 818 : IF (PRESENT(do_ri_aux_basis)) THEN
998 188 : my_do_ri_aux_basis = do_ri_aux_basis
999 : END IF
1000 :
1001 818 : my_do_mixed_basis = .FALSE.
1002 818 : IF (PRESENT(do_mixed_basis)) THEN
1003 0 : my_do_mixed_basis = do_mixed_basis
1004 : END IF
1005 :
1006 818 : my_do_alloc_blocks_from_nbl = .FALSE.
1007 818 : IF (PRESENT(do_alloc_blocks_from_nbl)) THEN
1008 630 : my_do_alloc_blocks_from_nbl = do_alloc_blocks_from_nbl
1009 : END IF
1010 :
1011 818 : my_do_kpoints = .FALSE.
1012 818 : IF (PRESENT(do_kpoints)) THEN
1013 740 : my_do_kpoints = do_kpoints
1014 : END IF
1015 :
1016 818 : my_dbcsr_sym_type = dbcsr_type_no_symmetry
1017 818 : IF (PRESENT(dbcsr_sym_type)) THEN
1018 630 : my_dbcsr_sym_type = dbcsr_sym_type
1019 : END IF
1020 :
1021 : CALL get_qs_env(qs_env, &
1022 : qs_kind_set=qs_kind_set, &
1023 : cell=cell, &
1024 : particle_set=particle_set, &
1025 : atomic_kind_set=atomic_kind_set, &
1026 : molecule_set=molecule_set, &
1027 : molecule_kind_set=molecule_kind_set, &
1028 818 : dft_control=dft_control)
1029 :
1030 818 : IF (my_do_kpoints) THEN
1031 : ! please choose EPS_PGF_ORB in QS section smaller than EPS_GRID in WFC_GPW section
1032 8 : IF (eps_grid < dft_control%qs_control%eps_pgf_orb) THEN
1033 0 : eps_grid = dft_control%qs_control%eps_pgf_orb
1034 0 : CPWARN("WFC_GPW%EPS_GRID has been set to QS%EPS_PGF_ORB")
1035 : END IF
1036 : END IF
1037 :
1038 : ! hack hack hack XXXXXXXXXXXXXXX ... to be fixed
1039 818 : dft_control%qs_control%eps_pgf_orb = eps_grid
1040 818 : dft_control%qs_control%eps_rho_rspace = eps_grid
1041 818 : dft_control%qs_control%eps_gvg_rspace = eps_grid
1042 818 : CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1043 :
1044 : ! get a distribution_1d
1045 818 : NULLIFY (local_particles_sub, local_molecules_sub)
1046 : CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1047 : particle_set=particle_set, &
1048 : local_particles=local_particles_sub, &
1049 : molecule_kind_set=molecule_kind_set, &
1050 : molecule_set=molecule_set, &
1051 : local_molecules=local_molecules_sub, &
1052 818 : force_env_section=qs_env%input)
1053 :
1054 : ! get a distribution_2d
1055 818 : NULLIFY (distribution_2d_sub)
1056 : CALL distribute_molecules_2d(cell=cell, &
1057 : atomic_kind_set=atomic_kind_set, &
1058 : qs_kind_set=qs_kind_set, &
1059 : particle_set=particle_set, &
1060 : molecule_kind_set=molecule_kind_set, &
1061 : molecule_set=molecule_set, &
1062 : distribution_2d=distribution_2d_sub, &
1063 : blacs_env=blacs_env_sub, &
1064 818 : force_env_section=qs_env%input)
1065 :
1066 : ! Build the sub orbital-orbital overlap neighbor lists
1067 818 : CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
1068 818 : nkind = SIZE(atomic_kind_set)
1069 2454 : ALLOCATE (atom2d(nkind))
1070 :
1071 : CALL atom2d_build(atom2d, local_particles_sub, distribution_2d_sub, atomic_kind_set, &
1072 818 : molecule_set, molecule_only=.FALSE., particle_set=particle_set)
1073 :
1074 2454 : ALLOCATE (orb_present(nkind))
1075 2454 : ALLOCATE (orb_radius(nkind))
1076 3272 : ALLOCATE (pair_radius(nkind, nkind))
1077 :
1078 2322 : DO ikind = 1, nkind
1079 1504 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
1080 2322 : IF (ASSOCIATED(orb_basis_set)) THEN
1081 1504 : orb_present(ikind) = .TRUE.
1082 1504 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
1083 : ELSE
1084 0 : orb_present(ikind) = .FALSE.
1085 0 : orb_radius(ikind) = 0.0_dp
1086 : END IF
1087 : END DO
1088 :
1089 818 : CALL pair_radius_setup(orb_present, orb_present, orb_radius, orb_radius, pair_radius)
1090 :
1091 818 : IF (PRESENT(sab_orb_sub)) THEN
1092 630 : NULLIFY (sab_orb_sub)
1093 : ! for cubic RPA/GW with kpoints, we need all neighbors and not only the symmetric ones
1094 630 : IF (my_do_kpoints) THEN
1095 : CALL build_neighbor_lists(sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1096 : mic=.FALSE., subcells=subcells, molecular=.FALSE., nlname="sab_orb_sub", &
1097 4 : symmetric=.FALSE.)
1098 : ELSE
1099 : CALL build_neighbor_lists(sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1100 626 : mic=.FALSE., subcells=subcells, molecular=.FALSE., nlname="sab_orb_sub")
1101 : END IF
1102 : ELSE
1103 188 : NULLIFY (my_sab_orb_sub)
1104 : ! for cubic RPA/GW with kpoints, we need all neighbors and not only the symmetric ones
1105 188 : IF (my_do_kpoints) THEN
1106 : CALL build_neighbor_lists(my_sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1107 : mic=.FALSE., subcells=subcells, molecular=.FALSE., nlname="sab_orb_sub", &
1108 4 : symmetric=.FALSE.)
1109 : ELSE
1110 : CALL build_neighbor_lists(my_sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1111 184 : mic=.FALSE., subcells=subcells, molecular=.FALSE., nlname="sab_orb_sub")
1112 : END IF
1113 : END IF
1114 818 : CALL atom2d_cleanup(atom2d)
1115 818 : DEALLOCATE (atom2d)
1116 818 : DEALLOCATE (orb_present, orb_radius, pair_radius)
1117 :
1118 : ! a dbcsr_dist
1119 818 : ALLOCATE (dbcsr_dist_sub)
1120 818 : CALL cp_dbcsr_dist2d_to_dist(distribution_2d_sub, dbcsr_dist_sub)
1121 :
1122 : ! build a dbcsr matrix the hard way
1123 818 : natom = SIZE(particle_set)
1124 2454 : ALLOCATE (row_blk_sizes(natom))
1125 818 : IF (my_do_ri_aux_basis) THEN
1126 :
1127 846 : ALLOCATE (basis_set_ri_aux(nkind))
1128 170 : CALL basis_set_list_setup(basis_set_ri_aux, "RI_AUX", qs_kind_set)
1129 170 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes, basis=basis_set_ri_aux)
1130 170 : DEALLOCATE (basis_set_ri_aux)
1131 :
1132 648 : ELSE IF (my_do_mixed_basis) THEN
1133 :
1134 0 : ALLOCATE (basis_set_ri_aux(nkind))
1135 0 : CALL basis_set_list_setup(basis_set_ri_aux, "RI_AUX", qs_kind_set)
1136 0 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes, basis=basis_set_ri_aux)
1137 0 : DEALLOCATE (basis_set_ri_aux)
1138 :
1139 0 : ALLOCATE (col_blk_sizes(natom))
1140 :
1141 0 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=col_blk_sizes)
1142 0 : col_blk_sizes = col_blk_sizes*group_size_prim
1143 :
1144 : ELSE
1145 648 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes)
1146 : END IF
1147 :
1148 : NULLIFY (mat_munu%matrix)
1149 818 : ALLOCATE (mat_munu%matrix)
1150 :
1151 818 : IF (my_do_ri_aux_basis) THEN
1152 :
1153 : CALL dbcsr_create(matrix=mat_munu%matrix, &
1154 : name="(ai|munu)", &
1155 : dist=dbcsr_dist_sub, matrix_type=my_dbcsr_sym_type, &
1156 : row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes, &
1157 170 : nze=0)
1158 :
1159 648 : ELSE IF (my_do_mixed_basis) THEN
1160 :
1161 : CALL dbcsr_create(matrix=mat_munu%matrix, &
1162 : name="(ai|munu)", &
1163 : dist=dbcsr_dist_sub, matrix_type=my_dbcsr_sym_type, &
1164 : row_blk_size=row_blk_sizes, col_blk_size=col_blk_sizes, &
1165 0 : nze=0)
1166 :
1167 : ELSE
1168 :
1169 : CALL dbcsr_create(matrix=mat_munu%matrix, &
1170 : name="(ai|munu)", &
1171 : dist=dbcsr_dist_sub, matrix_type=my_dbcsr_sym_type, &
1172 : row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes, &
1173 648 : nze=0)
1174 :
1175 648 : IF (my_do_alloc_blocks_from_nbl) THEN
1176 :
1177 496 : IF (PRESENT(sab_orb_sub)) THEN
1178 496 : CALL cp_dbcsr_alloc_block_from_nbl(mat_munu%matrix, sab_orb_sub)
1179 : ELSE
1180 0 : CALL cp_dbcsr_alloc_block_from_nbl(mat_munu%matrix, my_sab_orb_sub)
1181 : END IF
1182 :
1183 : END IF
1184 :
1185 : END IF
1186 :
1187 818 : DEALLOCATE (row_blk_sizes)
1188 :
1189 818 : IF (my_do_mixed_basis) THEN
1190 0 : DEALLOCATE (col_blk_sizes)
1191 : END IF
1192 :
1193 818 : CALL dbcsr_distribution_release(dbcsr_dist_sub)
1194 818 : DEALLOCATE (dbcsr_dist_sub)
1195 :
1196 818 : CALL distribution_2d_release(distribution_2d_sub)
1197 :
1198 818 : CALL distribution_1d_release(local_particles_sub)
1199 818 : CALL distribution_1d_release(local_molecules_sub)
1200 :
1201 818 : IF (.NOT. PRESENT(sab_orb_sub)) THEN
1202 188 : CALL release_neighbor_list_sets(my_sab_orb_sub)
1203 : END IF
1204 :
1205 818 : CALL timestop(handle)
1206 :
1207 2454 : END SUBROUTINE create_mat_munu
1208 :
1209 : ! **************************************************************************************************
1210 : !> \brief ...
1211 : !> \param mat_P_global ...
1212 : !> \param qs_env ...
1213 : !> \param mp2_env ...
1214 : !> \param para_env ...
1215 : ! **************************************************************************************************
1216 134 : SUBROUTINE create_matrix_P(mat_P_global, qs_env, mp2_env, para_env)
1217 :
1218 : TYPE(dbcsr_p_type), INTENT(OUT) :: mat_P_global
1219 : TYPE(qs_environment_type), POINTER :: qs_env
1220 : TYPE(mp2_type) :: mp2_env
1221 : TYPE(mp_para_env_type), POINTER :: para_env
1222 :
1223 : CHARACTER(LEN=*), PARAMETER :: routineN = 'create_matrix_P'
1224 :
1225 : INTEGER :: blacs_grid_layout, handle
1226 : LOGICAL :: blacs_repeatable
1227 : TYPE(cp_blacs_env_type), POINTER :: blacs_env_global
1228 :
1229 134 : CALL timeset(routineN, handle)
1230 :
1231 134 : blacs_grid_layout = BLACS_GRID_SQUARE
1232 134 : blacs_repeatable = .TRUE.
1233 134 : NULLIFY (blacs_env_global)
1234 : CALL cp_blacs_env_create(blacs_env_global, para_env, &
1235 : blacs_grid_layout, &
1236 134 : blacs_repeatable)
1237 :
1238 : CALL create_mat_munu(mat_P_global, qs_env, mp2_env%mp2_gpw%eps_grid, &
1239 : blacs_env_global, do_ri_aux_basis=.TRUE., &
1240 134 : do_kpoints=mp2_env%ri_rpa_im_time%do_im_time_kpoints)
1241 :
1242 134 : CALL dbcsr_reserve_all_blocks(mat_P_global%matrix)
1243 134 : CALL cp_blacs_env_release(blacs_env_global)
1244 :
1245 134 : CALL timestop(handle)
1246 :
1247 134 : END SUBROUTINE
1248 :
1249 : ! **************************************************************************************************
1250 : !> \brief ...
1251 : !> \param dft_control ...
1252 : !> \param eps_pgf_orb_old ...
1253 : !> \param eps_rho_rspace_old ...
1254 : !> \param eps_gvg_rspace_old ...
1255 : ! **************************************************************************************************
1256 606 : PURE SUBROUTINE get_eps_old(dft_control, eps_pgf_orb_old, eps_rho_rspace_old, eps_gvg_rspace_old)
1257 :
1258 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1259 : REAL(kind=dp), INTENT(OUT) :: eps_pgf_orb_old, eps_rho_rspace_old, &
1260 : eps_gvg_rspace_old
1261 :
1262 : ! re-init the radii to be able to generate pair lists with MP2-appropriate screening
1263 606 : eps_pgf_orb_old = dft_control%qs_control%eps_pgf_orb
1264 606 : eps_rho_rspace_old = dft_control%qs_control%eps_rho_rspace
1265 606 : eps_gvg_rspace_old = dft_control%qs_control%eps_gvg_rspace
1266 :
1267 606 : END SUBROUTINE get_eps_old
1268 :
1269 : END MODULE mp2_gpw
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