Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 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_cfm_types, ONLY: cp_cfm_type
26 : USE cp_control_types, ONLY: dft_control_type
27 : USE cp_dbcsr_api, ONLY: &
28 : dbcsr_clear_mempools, dbcsr_copy, dbcsr_create, dbcsr_distribution_release, &
29 : dbcsr_distribution_type, dbcsr_filter, dbcsr_init_p, dbcsr_iterator_blocks_left, &
30 : dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
31 : dbcsr_p_type, dbcsr_release, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric
32 : USE cp_dbcsr_contrib, ONLY: dbcsr_reserve_all_blocks
33 : USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
34 : USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist,&
35 : cp_dbcsr_m_by_n_from_row_template
36 : USE cp_fm_types, ONLY: cp_fm_get_info,&
37 : cp_fm_release,&
38 : cp_fm_type
39 : USE cp_log_handling, ONLY: &
40 : cp_add_default_logger, cp_get_default_logger, cp_logger_create, &
41 : cp_logger_get_default_unit_nr, cp_logger_release, cp_logger_set, cp_logger_type, &
42 : cp_rm_default_logger, cp_to_string
43 : USE dbt_api, ONLY: dbt_type
44 : USE distribution_1d_types, ONLY: distribution_1d_release,&
45 : distribution_1d_type
46 : USE distribution_2d_types, ONLY: distribution_2d_release,&
47 : distribution_2d_type
48 : USE distribution_methods, ONLY: distribute_molecules_1d,&
49 : distribute_molecules_2d
50 : USE group_dist_types, ONLY: create_group_dist,&
51 : get_group_dist,&
52 : group_dist_d1_type,&
53 : release_group_dist
54 : USE hfx_types, ONLY: block_ind_type,&
55 : hfx_compression_type
56 : USE input_constants, ONLY: &
57 : do_eri_gpw, do_eri_os, do_potential_coulomb, do_potential_id, do_potential_truncated, &
58 : eri_default, mp2_method_gpw, ri_default, ri_mp2_method_gpw, rpa_exchange_none
59 : USE input_section_types, ONLY: section_vals_val_get
60 : USE kinds, ONLY: dp
61 : USE kpoint_types, ONLY: kpoint_type
62 : USE machine, ONLY: default_output_unit,&
63 : m_flush
64 : USE message_passing, ONLY: mp_para_env_release,&
65 : mp_para_env_type
66 : USE molecule_kind_types, ONLY: molecule_kind_type
67 : USE molecule_types, ONLY: molecule_type
68 : USE mp2_cphf, ONLY: solve_z_vector_eq
69 : USE mp2_gpw_method, ONLY: mp2_gpw_compute
70 : USE mp2_integrals, ONLY: mp2_ri_gpw_compute_in
71 : USE mp2_ri_gpw, ONLY: mp2_ri_gpw_compute_en
72 : USE mp2_ri_grad, ONLY: calc_ri_mp2_nonsep
73 : USE mp2_types, ONLY: mp2_type,&
74 : three_dim_real_array
75 : USE particle_methods, ONLY: get_particle_set
76 : USE particle_types, ONLY: particle_type
77 : USE qs_environment_types, ONLY: get_qs_env,&
78 : qs_environment_type
79 : USE qs_integral_utils, ONLY: basis_set_list_setup
80 : USE qs_interactions, ONLY: init_interaction_radii
81 : USE qs_kind_types, ONLY: get_qs_kind,&
82 : qs_kind_type
83 : USE qs_ks_types, ONLY: qs_ks_env_type
84 : USE qs_mo_types, ONLY: get_mo_set,&
85 : mo_set_type
86 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
87 : release_neighbor_list_sets
88 : USE qs_neighbor_lists, ONLY: atom2d_build,&
89 : atom2d_cleanup,&
90 : build_neighbor_lists,&
91 : local_atoms_type,&
92 : pair_radius_setup
93 : USE rpa_main, ONLY: rpa_ri_compute_en
94 : USE rpa_rse, ONLY: rse_energy
95 : #include "./base/base_uses.f90"
96 :
97 : IMPLICIT NONE
98 :
99 : PRIVATE
100 :
101 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_gpw'
102 :
103 : PUBLIC :: mp2_gpw_main, create_mat_munu, grep_rows_in_subgroups, build_dbcsr_from_rows
104 :
105 : CONTAINS
106 :
107 : ! **************************************************************************************************
108 : !> \brief with a big bang to mp2
109 : !> \param qs_env ...
110 : !> \param mp2_env ...
111 : !> \param Emp2 ...
112 : !> \param Emp2_Cou ...
113 : !> \param Emp2_EX ...
114 : !> \param Emp2_S ...
115 : !> \param Emp2_T ...
116 : !> \param mos_mp2 ...
117 : !> \param para_env ...
118 : !> \param unit_nr ...
119 : !> \param calc_forces ...
120 : !> \param calc_ex ...
121 : !> \param do_ri_mp2 ...
122 : !> \param do_ri_rpa ...
123 : !> \param do_ri_sos_laplace_mp2 ...
124 : !> \author Mauro Del Ben and Joost VandeVondele
125 : ! **************************************************************************************************
126 710 : SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, &
127 710 : mos_mp2, para_env, unit_nr, calc_forces, calc_ex, do_ri_mp2, do_ri_rpa, &
128 : do_ri_sos_laplace_mp2)
129 : TYPE(qs_environment_type), POINTER :: qs_env
130 : TYPE(mp2_type) :: mp2_env
131 : REAL(KIND=dp), INTENT(OUT) :: Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
132 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos_mp2
133 : TYPE(mp_para_env_type), POINTER :: para_env
134 : INTEGER, INTENT(IN) :: unit_nr
135 : LOGICAL, INTENT(IN) :: calc_forces, calc_ex
136 : LOGICAL, INTENT(IN), OPTIONAL :: do_ri_mp2, do_ri_rpa, &
137 : do_ri_sos_laplace_mp2
138 :
139 : CHARACTER(LEN=*), PARAMETER :: routineN = 'mp2_gpw_main'
140 :
141 : INTEGER :: blacs_grid_layout, color_sub, dimen_RI, dimen_RI_red, eri_method, handle, ispin, &
142 : local_unit_nr, my_group_L_end, my_group_L_size, my_group_L_start, nmo, nspins, &
143 : potential_type, ri_metric_type
144 710 : INTEGER, ALLOCATABLE, DIMENSION(:) :: bse_lev_virt, ends_array_mc, ends_array_mc_block, &
145 710 : gw_corr_lev_occ, gw_corr_lev_virt, homo, starts_array_mc, starts_array_mc_block
146 : INTEGER, DIMENSION(3) :: periodic
147 : LOGICAL :: blacs_repeatable, do_bse, do_im_time, do_kpoints_cubic_RPA, my_do_gw, &
148 : my_do_ri_mp2, my_do_ri_rpa, my_do_ri_sos_laplace_mp2
149 : REAL(KIND=dp) :: Emp2_AB, Emp2_BB, Emp2_Cou_BB, &
150 : Emp2_EX_BB, eps_gvg_rspace_old, &
151 : eps_pgf_orb_old, eps_rho_rspace_old
152 710 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: Eigenval
153 710 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues
154 710 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
155 : TYPE(block_ind_type), ALLOCATABLE, &
156 710 : DIMENSION(:, :, :) :: t_3c_O_ind
157 : TYPE(cell_type), POINTER :: cell
158 : TYPE(cp_blacs_env_type), POINTER :: blacs_env_sub, blacs_env_sub_mat_munu
159 710 : TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: cfm_matrix_L_kpoints, &
160 710 : cfm_matrix_Minv_L_kpoints
161 : TYPE(cp_fm_type) :: fm_matrix_PQ
162 710 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff
163 710 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_Minv, fm_matrix_Minv_L_gamma, &
164 710 : fm_matrix_Minv_Vtrunc_Minv
165 : TYPE(cp_fm_type), POINTER :: mo_coeff_ptr
166 : TYPE(cp_logger_type), POINTER :: logger, logger_sub
167 : TYPE(dbcsr_p_type) :: mat_munu, mat_P_global
168 710 : TYPE(dbcsr_p_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff_all, mo_coeff_gw, mo_coeff_o, &
169 710 : mo_coeff_o_bse, mo_coeff_v, &
170 710 : mo_coeff_v_bse
171 710 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
172 710 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp
173 4970 : TYPE(dbt_type) :: t_3c_M
174 710 : TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_O
175 : TYPE(dft_control_type), POINTER :: dft_control
176 710 : TYPE(group_dist_d1_type) :: gd_array, gd_B_all
177 : TYPE(group_dist_d1_type), ALLOCATABLE, &
178 710 : DIMENSION(:) :: gd_B_occ_bse, gd_B_virt_bse, gd_B_virtual
179 : TYPE(hfx_compression_type), ALLOCATABLE, &
180 710 : DIMENSION(:, :, :) :: t_3c_O_compressed
181 : TYPE(kpoint_type), POINTER :: kpoints, kpoints_from_DFT
182 : TYPE(mp_para_env_type), POINTER :: para_env_sub
183 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
184 710 : POINTER :: sab_orb_sub
185 710 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
186 710 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
187 : TYPE(qs_ks_env_type), POINTER :: ks_env
188 : TYPE(three_dim_real_array), ALLOCATABLE, &
189 710 : DIMENSION(:) :: BIb_C, BIb_C_bse_ab, BIb_C_bse_ij, &
190 710 : BIb_C_gw
191 :
192 710 : CALL timeset(routineN, handle)
193 :
194 : ! check if we want to do ri-mp2
195 710 : my_do_ri_mp2 = .FALSE.
196 710 : IF (PRESENT(do_ri_mp2)) my_do_ri_mp2 = do_ri_mp2
197 :
198 : ! check if we want to do ri-rpa
199 710 : my_do_ri_rpa = .FALSE.
200 710 : IF (PRESENT(do_ri_rpa)) my_do_ri_rpa = do_ri_rpa
201 :
202 : ! check if we want to do ri-sos-laplace-mp2
203 710 : my_do_ri_sos_laplace_mp2 = .FALSE.
204 710 : IF (PRESENT(do_ri_sos_laplace_mp2)) my_do_ri_sos_laplace_mp2 = do_ri_sos_laplace_mp2
205 :
206 : ! GW and SOS-MP2 cannot be used together
207 710 : IF (my_do_ri_sos_laplace_mp2) THEN
208 64 : CPASSERT(.NOT. mp2_env%ri_rpa%do_ri_g0w0)
209 : END IF
210 :
211 : ! check if we want to do imaginary time
212 710 : do_im_time = mp2_env%do_im_time
213 710 : do_bse = qs_env%mp2_env%bse%do_bse
214 710 : do_kpoints_cubic_RPA = qs_env%mp2_env%ri_rpa_im_time%do_im_time_kpoints
215 :
216 710 : IF (do_kpoints_cubic_RPA .AND. mp2_env%ri_rpa%do_ri_g0w0) THEN
217 0 : CPABORT("Full RPA k-points (DO_KPOINTS in LOW_SCALING section) not implemented with GW")
218 : END IF
219 :
220 : ! Get the number of spins
221 710 : nspins = SIZE(mos_mp2)
222 :
223 : ! ... setup needed to be able to qs_integrate in a subgroup.
224 710 : IF (do_kpoints_cubic_RPA) THEN
225 6 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, kpoints=kpoints_from_DFT)
226 : ELSE
227 704 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
228 : END IF
229 710 : CALL get_mo_set(mo_set=mos_mp2(1), nmo=nmo)
230 6554 : ALLOCATE (homo(nspins), Eigenval(nmo, nspins), mo_coeff(nspins))
231 1584 : DO ispin = 1, nspins
232 : CALL get_mo_set(mo_set=mos_mp2(ispin), &
233 : eigenvalues=mo_eigenvalues, homo=homo(ispin), &
234 874 : mo_coeff=mo_coeff_ptr)
235 874 : mo_coeff(ispin) = mo_coeff_ptr
236 19786 : Eigenval(:, ispin) = mo_eigenvalues(1:nmo)
237 : END DO
238 :
239 : ! a para_env
240 710 : color_sub = para_env%mepos/mp2_env%mp2_num_proc
241 710 : ALLOCATE (para_env_sub)
242 710 : CALL para_env_sub%from_split(para_env, color_sub)
243 :
244 : ! each of the sub groups might need to generate output
245 710 : logger => cp_get_default_logger()
246 710 : IF (para_env%is_source()) THEN
247 355 : local_unit_nr = cp_logger_get_default_unit_nr(logger, local=.FALSE.)
248 : ELSE
249 355 : local_unit_nr = default_output_unit
250 : END IF
251 :
252 : ! get stuff
253 : CALL get_qs_env(qs_env, &
254 : ks_env=ks_env, &
255 : qs_kind_set=qs_kind_set, &
256 : cell=cell, &
257 : particle_set=particle_set, &
258 : atomic_kind_set=atomic_kind_set, &
259 : dft_control=dft_control, &
260 710 : matrix_s_kp=matrix_s_kp)
261 :
262 710 : CALL get_cell(cell=cell, periodic=periodic)
263 :
264 710 : IF (do_im_time) THEN
265 144 : IF (mp2_env%ri_metric%potential_type == ri_default) THEN
266 434 : IF (SUM(periodic) == 1 .OR. SUM(periodic) == 3) THEN
267 8 : mp2_env%ri_metric%potential_type = do_potential_id
268 : ELSE
269 54 : mp2_env%ri_metric%potential_type = do_potential_truncated
270 : END IF
271 : END IF
272 :
273 : END IF
274 :
275 710 : IF (mp2_env%ri_metric%potential_type == ri_default) THEN
276 350 : mp2_env%ri_metric%potential_type = do_potential_coulomb
277 : END IF
278 :
279 710 : IF (mp2_env%eri_method == eri_default) THEN
280 1264 : IF (SUM(periodic) > 0) mp2_env%eri_method = do_eri_gpw
281 1264 : IF (SUM(periodic) == 0) mp2_env%eri_method = do_eri_os
282 1264 : IF (SUM(mp2_env%ri_rpa_im_time%kp_grid) > 0) mp2_env%eri_method = do_eri_os
283 316 : IF (mp2_env%method == mp2_method_gpw) mp2_env%eri_method = do_eri_gpw
284 316 : IF (mp2_env%method == ri_mp2_method_gpw) mp2_env%eri_method = do_eri_gpw
285 316 : IF (mp2_env%ri_rpa_im_time%do_im_time_kpoints) mp2_env%eri_method = do_eri_os
286 316 : IF (calc_forces .AND. mp2_env%eri_method == do_eri_os) mp2_env%eri_method = do_eri_gpw
287 : END IF
288 710 : eri_method = mp2_env%eri_method
289 :
290 710 : IF (unit_nr > 0 .AND. mp2_env%eri_method == do_eri_gpw) THEN
291 : WRITE (UNIT=unit_nr, FMT="(T3,A,T71,F10.1)") &
292 188 : "GPW_INFO| Density cutoff [a.u.]:", mp2_env%mp2_gpw%cutoff*0.5_dp
293 : WRITE (UNIT=unit_nr, FMT="(T3,A,T71,F10.1)") &
294 188 : "GPW_INFO| Relative density cutoff [a.u.]:", mp2_env%mp2_gpw%relative_cutoff*0.5_dp
295 188 : CALL m_flush(unit_nr)
296 : END IF
297 :
298 : ! MG: Disable logger layer for BSE, misses some key information to print cube files properly;
299 : ! the same holds for the static COHSEX MOs (DFT%PRINT%MO, DFT%PRINT%MO_CUBES)
300 710 : IF (.NOT. (mp2_env%ri_g0w0%print_local_bandgap .OR. mp2_env%bse%do_nto_analysis .OR. &
301 : mp2_env%ri_g0w0%do_static_cohsex)) THEN
302 : ! a logger
303 692 : NULLIFY (logger_sub)
304 : CALL cp_logger_create(logger_sub, para_env=para_env_sub, &
305 : default_global_unit_nr=local_unit_nr, &
306 692 : close_global_unit_on_dealloc=.FALSE.)
307 692 : CALL cp_logger_set(logger_sub, local_filename="MP2_localLog")
308 : ! set to a custom print level (we could also have a different print level for para_env%source)
309 692 : logger_sub%iter_info%print_level = mp2_env%mp2_gpw%print_level
310 692 : CALL cp_add_default_logger(logger_sub)
311 : END IF
312 :
313 : ! a blacs_env (ignore the globenv stored defaults for now)
314 710 : blacs_grid_layout = BLACS_GRID_SQUARE
315 710 : blacs_repeatable = .TRUE.
316 710 : NULLIFY (blacs_env_sub)
317 : CALL cp_blacs_env_create(blacs_env_sub, para_env_sub, &
318 : blacs_grid_layout, &
319 710 : blacs_repeatable)
320 :
321 710 : blacs_env_sub_mat_munu => blacs_env_sub
322 :
323 710 : matrix_s(1:1) => matrix_s_kp(1:1, 1)
324 :
325 710 : CALL get_eps_old(dft_control, eps_pgf_orb_old, eps_rho_rspace_old, eps_gvg_rspace_old)
326 :
327 : CALL create_mat_munu(mat_munu, qs_env, mp2_env%mp2_gpw%eps_grid, &
328 : blacs_env_sub_mat_munu, do_alloc_blocks_from_nbl=.NOT. do_im_time, sab_orb_sub=sab_orb_sub, &
329 : do_kpoints=mp2_env%ri_rpa_im_time%do_im_time_kpoints, &
330 710 : dbcsr_sym_type=dbcsr_type_symmetric)
331 :
332 : ! which RI metric we want to have
333 710 : ri_metric_type = mp2_env%ri_metric%potential_type
334 :
335 : ! which interaction potential
336 710 : potential_type = mp2_env%potential_parameter%potential_type
337 :
338 : ! check if we want to do ri-g0w0 on top of ri-rpa
339 710 : my_do_gw = mp2_env%ri_rpa%do_ri_g0w0
340 2840 : ALLOCATE (gw_corr_lev_occ(nspins), gw_corr_lev_virt(nspins), bse_lev_virt(nspins))
341 710 : gw_corr_lev_occ(1) = mp2_env%ri_g0w0%corr_mos_occ
342 710 : gw_corr_lev_virt(1) = mp2_env%ri_g0w0%corr_mos_virt
343 710 : IF (nspins == 2) THEN
344 164 : gw_corr_lev_occ(2) = mp2_env%ri_g0w0%corr_mos_occ_beta
345 164 : gw_corr_lev_virt(2) = mp2_env%ri_g0w0%corr_mos_virt_beta
346 : END IF
347 :
348 710 : IF (do_bse) THEN
349 : !Keep default behavior for occupied
350 : ! We do not implement an explicit bse_lev_occ here, because the small number of occupied levels
351 : ! does not critically influence the memory
352 : ! bse_lev_virt is per-spin (= the per-spin GW-corrected virtual count): the (ab|K) block is sized per spin
353 124 : bse_lev_virt(:) = gw_corr_lev_virt(:)
354 : END IF
355 :
356 : ! After the components are inside of the routines, we can move this line insight the branch
357 7756 : ALLOCATE (mo_coeff_o(nspins), mo_coeff_v(nspins), mo_coeff_all(nspins), mo_coeff_gw(nspins))
358 :
359 : ! Always allocate for usage in call of replicate_mat_to_subgroup
360 3878 : ALLOCATE (mo_coeff_o_bse(nspins), mo_coeff_v_bse(nspins))
361 :
362 : ! for imag. time, we do not need this
363 710 : IF (.NOT. do_im_time) THEN
364 :
365 : ! new routine: replicate a full matrix from one para_env to a smaller one
366 : ! keeping the memory usage as small as possible in this case the
367 : ! output the two part of the C matrix (virtual, occupied)
368 1264 : DO ispin = 1, nspins
369 :
370 : CALL replicate_mat_to_subgroup(para_env, para_env_sub, mo_coeff(ispin), homo(ispin), mat_munu%matrix, &
371 : mo_coeff_o(ispin)%matrix, mo_coeff_v(ispin)%matrix, &
372 : mo_coeff_all(ispin)%matrix, mo_coeff_gw(ispin)%matrix, &
373 : my_do_gw, gw_corr_lev_occ(ispin), gw_corr_lev_virt(ispin), do_bse, &
374 : bse_lev_virt(ispin), mo_coeff_o_bse(ispin)%matrix, mo_coeff_v_bse(ispin)%matrix, &
375 1264 : mp2_env%mp2_gpw%eps_filter)
376 :
377 : END DO
378 :
379 : END IF
380 :
381 : ! now we're kind of ready to go....
382 710 : Emp2_S = 0.0_dp
383 710 : Emp2_T = 0.0_dp
384 710 : IF (my_do_ri_mp2 .OR. my_do_ri_rpa .OR. my_do_ri_sos_laplace_mp2) THEN
385 : ! RI-GPW integrals (same stuff for both RPA and MP2)
386 696 : IF (nspins == 2) THEN
387 : ! open shell case (RI) here the (ia|K) integrals are computed for both the alpha and beta components
388 : CALL mp2_ri_gpw_compute_in( &
389 : 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, &
390 : para_env, para_env_sub, color_sub, cell, particle_set, &
391 : atomic_kind_set, qs_kind_set, fm_matrix_PQ, cfm_matrix_L_kpoints, cfm_matrix_Minv_L_kpoints, &
392 : fm_matrix_Minv_L_gamma, &
393 : fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, nmo, homo, mat_munu, sab_orb_sub, &
394 : mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, mo_coeff_o_bse, mo_coeff_v_bse, &
395 : mp2_env%mp2_gpw%eps_filter, unit_nr, &
396 : mp2_env%mp2_memory, mp2_env%calc_PQ_cond_num, calc_forces, blacs_env_sub, my_do_gw .AND. .NOT. do_im_time, &
397 : do_bse, gd_B_all, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, &
398 : gw_corr_lev_occ(1), gw_corr_lev_virt(1), &
399 : bse_lev_virt, &
400 : do_im_time, do_kpoints_cubic_RPA, kpoints, &
401 : t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
402 : mp2_env%ri_metric, &
403 308 : gd_B_occ_bse, gd_B_virt_bse)
404 : ELSE
405 : ! closed shell case (RI)
406 : CALL mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd_array, gd_B_virtual, &
407 : dimen_RI, dimen_RI_red, qs_env, para_env, para_env_sub, &
408 : color_sub, cell, particle_set, &
409 : atomic_kind_set, qs_kind_set, fm_matrix_PQ, &
410 : cfm_matrix_L_kpoints, cfm_matrix_Minv_L_kpoints, &
411 : fm_matrix_Minv_L_gamma, &
412 : fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, nmo, homo, &
413 : mat_munu, sab_orb_sub, &
414 : mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, mo_coeff_o_bse, mo_coeff_v_bse, &
415 : mp2_env%mp2_gpw%eps_filter, unit_nr, &
416 : mp2_env%mp2_memory, mp2_env%calc_PQ_cond_num, calc_forces, &
417 : blacs_env_sub, my_do_gw .AND. .NOT. do_im_time, do_bse, gd_B_all, &
418 : starts_array_mc, ends_array_mc, &
419 : starts_array_mc_block, ends_array_mc_block, &
420 : gw_corr_lev_occ(1), gw_corr_lev_virt(1), &
421 : bse_lev_virt, &
422 : do_im_time, do_kpoints_cubic_RPA, kpoints, &
423 : t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
424 996 : mp2_env%ri_metric, gd_B_occ_bse, gd_B_virt_bse)
425 : END IF
426 :
427 : ELSE
428 : ! Canonical MP2-GPW
429 14 : IF (nspins == 2) THEN
430 : ! alpha-alpha and alpha-beta components
431 2 : IF (unit_nr > 0) WRITE (unit_nr, *)
432 2 : IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Alpha (ia|'
433 : CALL mp2_gpw_compute( &
434 : Emp2, Emp2_Cou, Emp2_EX, qs_env, para_env, para_env_sub, color_sub, &
435 : cell, particle_set, &
436 : atomic_kind_set, qs_kind_set, Eigenval, nmo, homo, mat_munu, &
437 : sab_orb_sub, mo_coeff_o, mo_coeff_v, mp2_env%mp2_gpw%eps_filter, unit_nr, &
438 2 : mp2_env%mp2_memory, calc_ex, blacs_env_sub, Emp2_AB)
439 :
440 : ! beta-beta component
441 2 : IF (unit_nr > 0) WRITE (unit_nr, *)
442 2 : IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Beta (ia|'
443 : CALL mp2_gpw_compute( &
444 : Emp2_BB, Emp2_Cou_BB, Emp2_EX_BB, qs_env, para_env, para_env_sub, color_sub, cell, particle_set, &
445 : atomic_kind_set, qs_kind_set, Eigenval(:, 2:2), nmo, homo(2:2), mat_munu, &
446 : sab_orb_sub, mo_coeff_o(2:2), mo_coeff_v(2:2), mp2_env%mp2_gpw%eps_filter, unit_nr, &
447 2 : mp2_env%mp2_memory, calc_ex, blacs_env_sub)
448 :
449 : ! make order on the MP2 energy contributions
450 2 : Emp2_Cou = Emp2_Cou*0.25_dp
451 2 : Emp2_EX = Emp2_EX*0.5_dp
452 :
453 2 : Emp2_Cou_BB = Emp2_Cou_BB*0.25_dp
454 2 : Emp2_EX_BB = Emp2_EX_BB*0.5_dp
455 :
456 2 : Emp2_S = Emp2_AB
457 2 : Emp2_T = Emp2_Cou + Emp2_Cou_BB + Emp2_EX + Emp2_EX_BB
458 :
459 2 : Emp2_Cou = Emp2_Cou + Emp2_Cou_BB + Emp2_AB
460 2 : Emp2_EX = Emp2_EX + Emp2_EX_BB
461 2 : Emp2 = Emp2_EX + Emp2_Cou
462 :
463 : ELSE
464 : ! closed shell case
465 : CALL mp2_gpw_compute( &
466 : Emp2, Emp2_Cou, Emp2_EX, qs_env, para_env, para_env_sub, color_sub, cell, particle_set, &
467 : atomic_kind_set, qs_kind_set, Eigenval(:, 1:1), nmo, homo(1:1), mat_munu, &
468 : sab_orb_sub, mo_coeff_o(1:1), mo_coeff_v(1:1), mp2_env%mp2_gpw%eps_filter, unit_nr, &
469 12 : mp2_env%mp2_memory, calc_ex, blacs_env_sub)
470 : END IF
471 : END IF
472 :
473 : ! Free possibly large buffers allocated by dbcsr on the GPU,
474 : ! large hybrid dgemm/pdgemm's coming later will need the space.
475 710 : CALL dbcsr_clear_mempools()
476 :
477 710 : IF (calc_forces .AND. .NOT. do_im_time) THEN
478 : ! make a copy of mo_coeff_o and mo_coeff_v
479 1532 : ALLOCATE (mp2_env%ri_grad%mo_coeff_o(nspins), mp2_env%ri_grad%mo_coeff_v(nspins))
480 630 : DO ispin = 1, nspins
481 358 : NULLIFY (mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
482 358 : CALL dbcsr_init_p(mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
483 : CALL dbcsr_copy(mp2_env%ri_grad%mo_coeff_o(ispin)%matrix, mo_coeff_o(ispin)%matrix, &
484 358 : name="mo_coeff_o"//cp_to_string(ispin))
485 358 : NULLIFY (mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
486 358 : CALL dbcsr_init_p(mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
487 : CALL dbcsr_copy(mp2_env%ri_grad%mo_coeff_v(ispin)%matrix, mo_coeff_v(ispin)%matrix, &
488 630 : name="mo_coeff_v"//cp_to_string(ispin))
489 : END DO
490 272 : CALL get_group_dist(gd_array, color_sub, my_group_L_start, my_group_L_end, my_group_L_size)
491 : END IF
492 : ! Copy mo coeffs for RPA exchange correction
493 710 : IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) THEN
494 76 : ALLOCATE (mp2_env%ri_rpa%mo_coeff_o(nspins), mp2_env%ri_rpa%mo_coeff_v(nspins))
495 26 : DO ispin = 1, nspins
496 14 : CALL dbcsr_copy(mp2_env%ri_rpa%mo_coeff_o(ispin), mo_coeff_o(ispin)%matrix, name="mo_coeff_o")
497 26 : CALL dbcsr_copy(mp2_env%ri_rpa%mo_coeff_v(ispin), mo_coeff_v(ispin)%matrix, name="mo_coeff_v")
498 : END DO
499 : END IF
500 :
501 710 : IF (.NOT. do_im_time) THEN
502 :
503 1264 : DO ispin = 1, nspins
504 698 : CALL dbcsr_release(mo_coeff_o(ispin)%matrix)
505 698 : DEALLOCATE (mo_coeff_o(ispin)%matrix)
506 698 : CALL dbcsr_release(mo_coeff_v(ispin)%matrix)
507 698 : DEALLOCATE (mo_coeff_v(ispin)%matrix)
508 1264 : IF (my_do_gw) THEN
509 104 : CALL dbcsr_release(mo_coeff_all(ispin)%matrix)
510 104 : DEALLOCATE (mo_coeff_all(ispin)%matrix)
511 : END IF
512 : END DO
513 566 : DEALLOCATE (mo_coeff_o, mo_coeff_v)
514 566 : IF (my_do_gw) DEALLOCATE (mo_coeff_all)
515 :
516 : END IF
517 710 : IF (do_bse) THEN
518 124 : DO ispin = 1, nspins
519 68 : CALL dbcsr_release(mo_coeff_o_bse(ispin)%matrix)
520 68 : CALL dbcsr_release(mo_coeff_v_bse(ispin)%matrix)
521 68 : DEALLOCATE (mo_coeff_o_bse(ispin)%matrix)
522 124 : DEALLOCATE (mo_coeff_v_bse(ispin)%matrix)
523 : END DO
524 : END IF
525 710 : DEALLOCATE (mo_coeff_o_bse, mo_coeff_v_bse)
526 :
527 : ! Release some memory for RPA exchange correction
528 710 : IF (calc_forces .AND. do_im_time .OR. &
529 : (.NOT. calc_forces .AND. mp2_env%ri_rpa%exchange_correction == rpa_exchange_none)) THEN
530 :
531 426 : CALL dbcsr_release(mat_munu%matrix)
532 426 : DEALLOCATE (mat_munu%matrix)
533 :
534 426 : CALL release_neighbor_list_sets(sab_orb_sub)
535 :
536 : END IF
537 :
538 : ! decide if to do RI-RPA or RI-MP2
539 710 : IF (my_do_ri_rpa .OR. my_do_ri_sos_laplace_mp2) THEN
540 :
541 342 : IF (do_im_time) CALL create_matrix_P(mat_P_global, qs_env, mp2_env, para_env)
542 :
543 806 : IF (.NOT. ALLOCATED(BIb_C)) ALLOCATE (BIb_C(nspins))
544 1162 : IF (.NOT. ALLOCATED(BIb_C_gw)) ALLOCATE (BIb_C_gw(nspins))
545 806 : IF (.NOT. ALLOCATED(gd_B_virtual)) ALLOCATE (gd_B_virtual(nspins))
546 :
547 : ! RI-RPA
548 : CALL rpa_ri_compute_en(qs_env, Emp2, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, &
549 : para_env, para_env_sub, color_sub, &
550 : gd_array, gd_B_virtual, gd_B_all, gd_B_occ_bse, gd_B_virt_bse, &
551 : mo_coeff, fm_matrix_PQ, cfm_matrix_L_kpoints, cfm_matrix_Minv_L_kpoints, &
552 : fm_matrix_Minv_L_gamma, &
553 : fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, kpoints, &
554 : Eigenval, nmo, homo, dimen_RI, dimen_RI_red, gw_corr_lev_occ, gw_corr_lev_virt, &
555 : bse_lev_virt, &
556 : unit_nr, my_do_ri_sos_laplace_mp2, my_do_gw, do_im_time, do_bse, matrix_s, &
557 : mat_munu, mat_P_global, t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
558 : starts_array_mc, ends_array_mc, &
559 342 : starts_array_mc_block, ends_array_mc_block, calc_forces)
560 :
561 342 : IF (mp2_env%ri_rpa%do_rse) THEN
562 8 : CALL rse_energy(qs_env, mp2_env, para_env, dft_control, mo_coeff, homo, Eigenval)
563 : END IF
564 :
565 342 : IF (do_im_time) THEN
566 144 : IF (ASSOCIATED(mat_P_global%matrix)) THEN
567 144 : CALL dbcsr_release(mat_P_global%matrix)
568 144 : DEALLOCATE (mat_P_global%matrix)
569 : END IF
570 :
571 144 : IF (calc_forces) CALL cp_fm_release(fm_matrix_PQ)
572 : END IF
573 :
574 : ! Release some memory for RPA exchange correction
575 342 : IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) THEN
576 :
577 12 : CALL dbcsr_release(mat_munu%matrix)
578 12 : DEALLOCATE (mat_munu%matrix)
579 :
580 12 : CALL release_neighbor_list_sets(sab_orb_sub)
581 :
582 : END IF
583 :
584 : ELSE
585 368 : IF (my_do_ri_mp2) THEN
586 354 : Emp2 = 0.0_dp
587 354 : Emp2_Cou = 0.0_dp
588 354 : Emp2_EX = 0.0_dp
589 :
590 : ! RI-MP2-GPW compute energy
591 : CALL mp2_ri_gpw_compute_en( &
592 : Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, BIb_C, mp2_env, para_env, para_env_sub, color_sub, &
593 : gd_array, gd_B_virtual, &
594 354 : Eigenval, nmo, homo, dimen_RI_red, unit_nr, calc_forces, calc_ex)
595 :
596 : END IF
597 : END IF
598 :
599 : ! if we need forces time to calculate the MP2 non-separable contribution
600 : ! and start computing the Lagrangian
601 710 : IF (calc_forces .AND. .NOT. do_im_time) THEN
602 :
603 : CALL calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, &
604 : particle_set, atomic_kind_set, qs_kind_set, &
605 : mo_coeff, dimen_RI, Eigenval, &
606 : my_group_L_start, my_group_L_end, my_group_L_size, &
607 272 : sab_orb_sub, mat_munu, blacs_env_sub)
608 :
609 630 : DO ispin = 1, nspins
610 358 : CALL dbcsr_release(mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
611 358 : DEALLOCATE (mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
612 :
613 358 : CALL dbcsr_release(mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
614 630 : DEALLOCATE (mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
615 : END DO
616 272 : DEALLOCATE (mp2_env%ri_grad%mo_coeff_o, mp2_env%ri_grad%mo_coeff_v)
617 :
618 272 : CALL dbcsr_release(mat_munu%matrix)
619 272 : DEALLOCATE (mat_munu%matrix)
620 :
621 272 : CALL release_neighbor_list_sets(sab_orb_sub)
622 :
623 : END IF
624 :
625 : !XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXx
626 : ! moved from above
627 710 : IF (my_do_gw .AND. .NOT. do_im_time) THEN
628 192 : DO ispin = 1, nspins
629 104 : CALL dbcsr_release(mo_coeff_gw(ispin)%matrix)
630 192 : DEALLOCATE (mo_coeff_gw(ispin)%matrix)
631 : END DO
632 88 : DEALLOCATE (mo_coeff_gw)
633 : END IF
634 :
635 : ! re-init the radii to be able to generate pair lists with MP2-appropriate screening
636 710 : dft_control%qs_control%eps_pgf_orb = eps_pgf_orb_old
637 710 : dft_control%qs_control%eps_rho_rspace = eps_rho_rspace_old
638 710 : dft_control%qs_control%eps_gvg_rspace = eps_gvg_rspace_old
639 710 : CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
640 :
641 710 : CALL cp_blacs_env_release(blacs_env_sub)
642 :
643 710 : IF (.NOT. (mp2_env%ri_g0w0%print_local_bandgap .OR. mp2_env%bse%do_nto_analysis .OR. &
644 : mp2_env%ri_g0w0%do_static_cohsex)) THEN
645 692 : CALL cp_rm_default_logger()
646 692 : CALL cp_logger_release(logger_sub)
647 : END IF
648 :
649 710 : CALL mp_para_env_release(para_env_sub)
650 :
651 : ! finally solve the z-vector equation if forces are required
652 710 : IF (calc_forces .AND. .NOT. do_im_time) THEN
653 : CALL solve_z_vector_eq(qs_env, mp2_env, para_env, dft_control, &
654 272 : mo_coeff, homo, Eigenval, unit_nr)
655 : END IF
656 :
657 710 : DEALLOCATE (Eigenval, mo_coeff)
658 :
659 710 : CALL timestop(handle)
660 :
661 5954 : END SUBROUTINE mp2_gpw_main
662 :
663 : ! **************************************************************************************************
664 : !> \brief ...
665 : !> \param para_env ...
666 : !> \param para_env_sub ...
667 : !> \param mo_coeff ...
668 : !> \param homo ...
669 : !> \param mat_munu ...
670 : !> \param mo_coeff_o ...
671 : !> \param mo_coeff_v ...
672 : !> \param mo_coeff_all ...
673 : !> \param mo_coeff_gw ...
674 : !> \param my_do_gw ...
675 : !> \param gw_corr_lev_occ ...
676 : !> \param gw_corr_lev_virt ...
677 : !> \param my_do_bse ...
678 : !> \param bse_lev_virt ...
679 : !> \param mo_coeff_o_bse ...
680 : !> \param mo_coeff_v_bse ...
681 : !> \param eps_filter ...
682 : ! **************************************************************************************************
683 698 : SUBROUTINE replicate_mat_to_subgroup(para_env, para_env_sub, mo_coeff, homo, mat_munu, &
684 : mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, my_do_gw, &
685 : gw_corr_lev_occ, gw_corr_lev_virt, my_do_bse, &
686 : bse_lev_virt, mo_coeff_o_bse, mo_coeff_v_bse, eps_filter)
687 : TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_sub
688 : TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
689 : INTEGER, INTENT(IN) :: homo
690 : TYPE(dbcsr_type), INTENT(INOUT) :: mat_munu
691 : TYPE(dbcsr_type), POINTER :: mo_coeff_o, mo_coeff_v, mo_coeff_all, &
692 : mo_coeff_gw
693 : LOGICAL, INTENT(IN) :: my_do_gw
694 : INTEGER, INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt
695 : LOGICAL, INTENT(IN) :: my_do_bse
696 : INTEGER, INTENT(IN) :: bse_lev_virt
697 : TYPE(dbcsr_type), POINTER :: mo_coeff_o_bse, mo_coeff_v_bse
698 : REAL(KIND=dp), INTENT(IN) :: eps_filter
699 :
700 : CHARACTER(LEN=*), PARAMETER :: routineN = 'replicate_mat_to_subgroup'
701 :
702 : INTEGER :: handle
703 698 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: C
704 698 : TYPE(group_dist_d1_type) :: gd_array
705 :
706 698 : CALL timeset(routineN, handle)
707 :
708 698 : CALL grep_rows_in_subgroups(para_env, para_env_sub, mo_coeff, gd_array, C)
709 :
710 : ! create and fill mo_coeff_o, mo_coeff_v and mo_coeff_all
711 698 : ALLOCATE (mo_coeff_o)
712 : CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_o, C(:, 1:homo), &
713 698 : mat_munu, gd_array, eps_filter)
714 :
715 698 : ALLOCATE (mo_coeff_v)
716 : CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_v, C(:, homo + 1:), &
717 698 : mat_munu, gd_array, eps_filter)
718 :
719 698 : IF (my_do_gw) THEN
720 104 : ALLOCATE (mo_coeff_gw)
721 : CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_gw, C(:, homo - gw_corr_lev_occ + 1:homo + gw_corr_lev_virt), &
722 104 : mat_munu, gd_array, eps_filter)
723 :
724 : ! all levels
725 104 : ALLOCATE (mo_coeff_all)
726 : CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_all, C, &
727 104 : mat_munu, gd_array, eps_filter)
728 :
729 : END IF
730 :
731 698 : IF (my_do_bse) THEN
732 :
733 68 : ALLOCATE (mo_coeff_o_bse)
734 : CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_o_bse, C(:, 1:homo), &
735 68 : mat_munu, gd_array, eps_filter)
736 :
737 68 : ALLOCATE (mo_coeff_v_bse)
738 : CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_v_bse, C(:, homo + 1:homo + bse_lev_virt), &
739 68 : mat_munu, gd_array, eps_filter)
740 :
741 : END IF
742 698 : DEALLOCATE (C)
743 698 : CALL release_group_dist(gd_array)
744 :
745 698 : CALL timestop(handle)
746 :
747 698 : END SUBROUTINE replicate_mat_to_subgroup
748 :
749 : ! **************************************************************************************************
750 : !> \brief ...
751 : !> \param para_env ...
752 : !> \param para_env_sub ...
753 : !> \param mo_coeff ...
754 : !> \param gd_array ...
755 : !> \param C ...
756 : ! **************************************************************************************************
757 820 : SUBROUTINE grep_rows_in_subgroups(para_env, para_env_sub, mo_coeff, gd_array, C)
758 : TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_sub
759 : TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
760 : TYPE(group_dist_d1_type), INTENT(OUT) :: gd_array
761 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :), &
762 : INTENT(OUT) :: C
763 :
764 : CHARACTER(LEN=*), PARAMETER :: routineN = 'grep_rows_in_subgroups'
765 :
766 : INTEGER :: handle, i_global, iiB, j_global, jjB, max_row_col_local, my_mu_end, my_mu_size, &
767 : my_mu_start, ncol_global, ncol_local, ncol_rec, nrow_global, nrow_local, nrow_rec, &
768 : proc_receive_static, proc_send_static, proc_shift
769 820 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: local_col_row_info, rec_col_row_info
770 820 : INTEGER, DIMENSION(:), POINTER :: col_indices, col_indices_rec, &
771 820 : row_indices, row_indices_rec
772 820 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: local_C, rec_C
773 : REAL(KIND=dp), CONTIGUOUS, DIMENSION(:, :), &
774 820 : POINTER :: local_C_internal
775 :
776 820 : CALL timeset(routineN, handle)
777 :
778 : CALL cp_fm_get_info(matrix=mo_coeff, &
779 : ncol_global=ncol_global, &
780 : nrow_global=nrow_global, &
781 : nrow_local=nrow_local, &
782 : ncol_local=ncol_local, &
783 : row_indices=row_indices, &
784 : col_indices=col_indices, &
785 820 : local_data=local_C_internal)
786 :
787 820 : CALL create_group_dist(gd_array, para_env_sub%num_pe, nrow_global)
788 820 : CALL get_group_dist(gd_array, para_env_sub%mepos, my_mu_start, my_mu_end, my_mu_size)
789 :
790 : ! local storage for the C matrix
791 3280 : ALLOCATE (C(my_mu_size, ncol_global))
792 820 : C = 0.0_dp
793 :
794 3280 : ALLOCATE (local_C(nrow_local, ncol_local))
795 192101 : local_C(:, :) = local_C_internal(1:nrow_local, 1:ncol_local)
796 820 : NULLIFY (local_C_internal)
797 :
798 820 : max_row_col_local = MAX(nrow_local, ncol_local)
799 820 : CALL para_env%max(max_row_col_local)
800 :
801 3280 : ALLOCATE (local_col_row_info(0:max_row_col_local, 2))
802 820 : local_col_row_info = 0
803 : ! 0,1 nrows
804 820 : local_col_row_info(0, 1) = nrow_local
805 8315 : local_col_row_info(1:nrow_local, 1) = row_indices(1:nrow_local)
806 : ! 0,2 ncols
807 820 : local_col_row_info(0, 2) = ncol_local
808 15146 : local_col_row_info(1:ncol_local, 2) = col_indices(1:ncol_local)
809 :
810 1640 : ALLOCATE (rec_col_row_info(0:max_row_col_local, 2))
811 :
812 : ! accumulate data on C buffer starting from myself
813 8315 : DO iiB = 1, nrow_local
814 7495 : i_global = row_indices(iiB)
815 8315 : IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN
816 183261 : DO jjB = 1, ncol_local
817 175919 : j_global = col_indices(jjB)
818 183261 : C(i_global - my_mu_start + 1, j_global) = local_C(iiB, jjB)
819 : END DO
820 : END IF
821 : END DO
822 :
823 : ! start ring communication for collecting the data from the other
824 820 : proc_send_static = MODULO(para_env%mepos + 1, para_env%num_pe)
825 820 : proc_receive_static = MODULO(para_env%mepos - 1, para_env%num_pe)
826 1640 : DO proc_shift = 1, para_env%num_pe - 1
827 : ! first exchange information on the local data
828 820 : rec_col_row_info = 0
829 820 : CALL para_env%sendrecv(local_col_row_info, proc_send_static, rec_col_row_info, proc_receive_static)
830 820 : nrow_rec = rec_col_row_info(0, 1)
831 820 : ncol_rec = rec_col_row_info(0, 2)
832 :
833 2460 : ALLOCATE (row_indices_rec(nrow_rec))
834 8315 : row_indices_rec = rec_col_row_info(1:nrow_rec, 1)
835 :
836 2460 : ALLOCATE (col_indices_rec(ncol_rec))
837 15146 : col_indices_rec = rec_col_row_info(1:ncol_rec, 2)
838 :
839 3280 : ALLOCATE (rec_C(nrow_rec, ncol_rec))
840 820 : rec_C = 0.0_dp
841 :
842 : ! then send and receive the real data
843 820 : CALL para_env%sendrecv(local_C, proc_send_static, rec_C, proc_receive_static)
844 :
845 : ! accumulate the received data on C buffer
846 8315 : DO iiB = 1, nrow_rec
847 7495 : i_global = row_indices_rec(iiB)
848 8315 : IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN
849 173942 : DO jjB = 1, ncol_rec
850 167166 : j_global = col_indices_rec(jjB)
851 173942 : C(i_global - my_mu_start + 1, j_global) = rec_C(iiB, jjB)
852 : END DO
853 : END IF
854 : END DO
855 :
856 33116 : local_col_row_info(:, :) = rec_col_row_info
857 820 : DEALLOCATE (local_C)
858 2460 : ALLOCATE (local_C(nrow_rec, ncol_rec))
859 192101 : local_C(:, :) = rec_C
860 :
861 820 : DEALLOCATE (col_indices_rec)
862 820 : DEALLOCATE (row_indices_rec)
863 1640 : DEALLOCATE (rec_C)
864 : END DO
865 :
866 820 : DEALLOCATE (local_C)
867 820 : DEALLOCATE (local_col_row_info)
868 820 : DEALLOCATE (rec_col_row_info)
869 :
870 820 : CALL timestop(handle)
871 :
872 3280 : END SUBROUTINE grep_rows_in_subgroups
873 :
874 : ! **************************************************************************************************
875 : !> \brief Encapsulate the building of dbcsr_matrices mo_coeff_(v,o,all)
876 : !> \param para_env_sub ...
877 : !> \param mo_coeff_to_build ...
878 : !> \param Cread ...
879 : !> \param mat_munu ...
880 : !> \param gd_array ...
881 : !> \param eps_filter ...
882 : !> \author Jan Wilhelm, Code by Mauro Del Ben
883 : ! **************************************************************************************************
884 1862 : SUBROUTINE build_dbcsr_from_rows(para_env_sub, mo_coeff_to_build, Cread, &
885 : mat_munu, gd_array, eps_filter)
886 : TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
887 : TYPE(dbcsr_type) :: mo_coeff_to_build
888 : REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: Cread
889 : TYPE(dbcsr_type), INTENT(INOUT) :: mat_munu
890 : TYPE(group_dist_d1_type), INTENT(IN) :: gd_array
891 : REAL(KIND=dp), INTENT(IN) :: eps_filter
892 :
893 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_dbcsr_from_rows'
894 :
895 : INTEGER :: col, col_offset, col_size, handle, i, i_global, j, j_global, my_mu_end, &
896 : my_mu_start, ncol_global, proc_receive, proc_send, proc_shift, rec_mu_end, rec_mu_size, &
897 : rec_mu_start, row, row_offset, row_size
898 1862 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rec_C
899 1862 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: data_block
900 : TYPE(dbcsr_iterator_type) :: iter
901 :
902 1862 : CALL timeset(routineN, handle)
903 :
904 1862 : ncol_global = SIZE(Cread, 2)
905 :
906 1862 : CALL get_group_dist(gd_array, para_env_sub%mepos, my_mu_start, my_mu_end)
907 :
908 : CALL cp_dbcsr_m_by_n_from_row_template(mo_coeff_to_build, template=mat_munu, n=ncol_global, &
909 1862 : sym=dbcsr_type_no_symmetry)
910 1862 : CALL dbcsr_reserve_all_blocks(mo_coeff_to_build)
911 :
912 : ! accumulate data on mo_coeff_to_build starting from myself
913 1862 : CALL dbcsr_iterator_start(iter, mo_coeff_to_build)
914 7017 : DO WHILE (dbcsr_iterator_blocks_left(iter))
915 : CALL dbcsr_iterator_next_block(iter, row, col, data_block, &
916 : row_size=row_size, col_size=col_size, &
917 5155 : row_offset=row_offset, col_offset=col_offset)
918 49031 : DO i = 1, row_size
919 42014 : i_global = row_offset + i - 1
920 47169 : IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN
921 658192 : DO j = 1, col_size
922 616560 : j_global = col_offset + j - 1
923 658192 : data_block(i, j) = Cread(i_global - my_mu_start + 1, col_offset + j - 1)
924 : END DO
925 : END IF
926 : END DO
927 : END DO
928 1862 : CALL dbcsr_iterator_stop(iter)
929 :
930 : ! start ring communication in the subgroup for collecting the data from the other
931 : ! proc (occupied)
932 2034 : DO proc_shift = 1, para_env_sub%num_pe - 1
933 172 : proc_send = MODULO(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
934 172 : proc_receive = MODULO(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
935 :
936 172 : CALL get_group_dist(gd_array, proc_receive, rec_mu_start, rec_mu_end, rec_mu_size)
937 :
938 688 : ALLOCATE (rec_C(rec_mu_size, ncol_global))
939 172 : rec_C = 0.0_dp
940 :
941 : ! then send and receive the real data
942 11154 : CALL para_env_sub%sendrecv(Cread, proc_send, rec_C, proc_receive)
943 :
944 : ! accumulate data on mo_coeff_to_build the data received from proc_rec
945 172 : CALL dbcsr_iterator_start(iter, mo_coeff_to_build)
946 391 : DO WHILE (dbcsr_iterator_blocks_left(iter))
947 : CALL dbcsr_iterator_next_block(iter, row, col, data_block, &
948 : row_size=row_size, col_size=col_size, &
949 219 : row_offset=row_offset, col_offset=col_offset)
950 1601 : DO i = 1, row_size
951 1210 : i_global = row_offset + i - 1
952 1429 : IF (i_global >= rec_mu_start .AND. i_global <= rec_mu_end) THEN
953 2798 : DO j = 1, col_size
954 2416 : j_global = col_offset + j - 1
955 2798 : data_block(i, j) = rec_C(i_global - rec_mu_start + 1, col_offset + j - 1)
956 : END DO
957 : END IF
958 : END DO
959 : END DO
960 172 : CALL dbcsr_iterator_stop(iter)
961 :
962 2378 : DEALLOCATE (rec_C)
963 :
964 : END DO
965 1862 : CALL dbcsr_filter(mo_coeff_to_build, eps_filter)
966 :
967 1862 : CALL timestop(handle)
968 :
969 3724 : END SUBROUTINE build_dbcsr_from_rows
970 :
971 : ! **************************************************************************************************
972 : !> \brief Encapsulate the building of dbcsr_matrix mat_munu
973 : !> \param mat_munu ...
974 : !> \param qs_env ...
975 : !> \param eps_grid ...
976 : !> \param blacs_env_sub ...
977 : !> \param do_ri_aux_basis ...
978 : !> \param do_mixed_basis ...
979 : !> \param group_size_prim ...
980 : !> \param do_alloc_blocks_from_nbl ...
981 : !> \param do_kpoints ...
982 : !> \param sab_orb_sub ...
983 : !> \param dbcsr_sym_type ...
984 : !> \param custom_row_blk_sizes ...
985 : !> \author Jan Wilhelm, code by Mauro Del Ben
986 : ! **************************************************************************************************
987 2592 : SUBROUTINE create_mat_munu(mat_munu, qs_env, eps_grid, blacs_env_sub, &
988 : do_ri_aux_basis, do_mixed_basis, group_size_prim, &
989 : do_alloc_blocks_from_nbl, do_kpoints, sab_orb_sub, dbcsr_sym_type, &
990 1296 : custom_row_blk_sizes)
991 :
992 : TYPE(dbcsr_p_type), INTENT(OUT) :: mat_munu
993 : TYPE(qs_environment_type), POINTER :: qs_env
994 : REAL(KIND=dp) :: eps_grid
995 : TYPE(cp_blacs_env_type), POINTER :: blacs_env_sub
996 : LOGICAL, INTENT(IN), OPTIONAL :: do_ri_aux_basis, do_mixed_basis
997 : INTEGER, INTENT(IN), OPTIONAL :: group_size_prim
998 : LOGICAL, INTENT(IN), OPTIONAL :: do_alloc_blocks_from_nbl, do_kpoints
999 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1000 : OPTIONAL, POINTER :: sab_orb_sub
1001 : CHARACTER, OPTIONAL :: dbcsr_sym_type
1002 : INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: custom_row_blk_sizes
1003 :
1004 : CHARACTER(LEN=*), PARAMETER :: routineN = 'create_mat_munu'
1005 :
1006 : CHARACTER :: my_dbcsr_sym_type
1007 : INTEGER :: handle, ikind, natom, nkind
1008 1296 : INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
1009 : LOGICAL :: my_do_alloc_blocks_from_nbl, &
1010 : my_do_kpoints, my_do_mixed_basis, &
1011 : my_do_ri_aux_basis
1012 1296 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: orb_present
1013 1296 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: orb_radius
1014 1296 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
1015 : REAL(KIND=dp) :: subcells
1016 1296 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1017 : TYPE(cell_type), POINTER :: cell
1018 : TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist_sub
1019 : TYPE(dft_control_type), POINTER :: dft_control
1020 : TYPE(distribution_1d_type), POINTER :: local_molecules_sub, local_particles_sub
1021 : TYPE(distribution_2d_type), POINTER :: distribution_2d_sub
1022 1296 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_ri_aux
1023 : TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1024 1296 : TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
1025 1296 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
1026 1296 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
1027 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1028 1296 : POINTER :: my_sab_orb_sub
1029 1296 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1030 1296 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1031 :
1032 1296 : CALL timeset(routineN, handle)
1033 :
1034 1296 : NULLIFY (basis_set_ri_aux)
1035 :
1036 1296 : my_do_ri_aux_basis = .FALSE.
1037 1296 : IF (PRESENT(do_ri_aux_basis)) THEN
1038 478 : my_do_ri_aux_basis = do_ri_aux_basis
1039 : END IF
1040 :
1041 1296 : my_do_mixed_basis = .FALSE.
1042 1296 : IF (PRESENT(do_mixed_basis)) THEN
1043 0 : my_do_mixed_basis = do_mixed_basis
1044 : END IF
1045 :
1046 1296 : my_do_alloc_blocks_from_nbl = .FALSE.
1047 1296 : IF (PRESENT(do_alloc_blocks_from_nbl)) THEN
1048 818 : my_do_alloc_blocks_from_nbl = do_alloc_blocks_from_nbl
1049 : END IF
1050 :
1051 1296 : my_do_kpoints = .FALSE.
1052 1296 : IF (PRESENT(do_kpoints)) THEN
1053 854 : my_do_kpoints = do_kpoints
1054 : END IF
1055 :
1056 1296 : my_dbcsr_sym_type = dbcsr_type_no_symmetry
1057 1296 : IF (PRESENT(dbcsr_sym_type)) THEN
1058 818 : my_dbcsr_sym_type = dbcsr_sym_type
1059 : END IF
1060 :
1061 : CALL get_qs_env(qs_env, &
1062 : qs_kind_set=qs_kind_set, &
1063 : cell=cell, &
1064 : particle_set=particle_set, &
1065 : atomic_kind_set=atomic_kind_set, &
1066 : molecule_set=molecule_set, &
1067 : molecule_kind_set=molecule_kind_set, &
1068 1296 : dft_control=dft_control)
1069 :
1070 1296 : IF (my_do_kpoints) THEN
1071 : ! please choose EPS_PGF_ORB in QS section smaller than EPS_GRID in WFC_GPW section
1072 12 : IF (eps_grid < dft_control%qs_control%eps_pgf_orb) THEN
1073 0 : eps_grid = dft_control%qs_control%eps_pgf_orb
1074 0 : CPWARN("WFC_GPW%EPS_GRID has been set to QS%EPS_PGF_ORB")
1075 : END IF
1076 : END IF
1077 :
1078 : ! hack hack hack XXXXXXXXXXXXXXX ... to be fixed
1079 1296 : dft_control%qs_control%eps_pgf_orb = eps_grid
1080 1296 : dft_control%qs_control%eps_rho_rspace = eps_grid
1081 1296 : dft_control%qs_control%eps_gvg_rspace = eps_grid
1082 1296 : CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1083 :
1084 : ! get a distribution_1d
1085 1296 : NULLIFY (local_particles_sub, local_molecules_sub)
1086 : CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1087 : particle_set=particle_set, &
1088 : local_particles=local_particles_sub, &
1089 : molecule_kind_set=molecule_kind_set, &
1090 : molecule_set=molecule_set, &
1091 : local_molecules=local_molecules_sub, &
1092 1296 : force_env_section=qs_env%input)
1093 :
1094 : ! get a distribution_2d
1095 1296 : NULLIFY (distribution_2d_sub)
1096 : CALL distribute_molecules_2d(cell=cell, &
1097 : atomic_kind_set=atomic_kind_set, &
1098 : qs_kind_set=qs_kind_set, &
1099 : particle_set=particle_set, &
1100 : molecule_kind_set=molecule_kind_set, &
1101 : molecule_set=molecule_set, &
1102 : distribution_2d=distribution_2d_sub, &
1103 : blacs_env=blacs_env_sub, &
1104 1296 : force_env_section=qs_env%input)
1105 :
1106 : ! Build the sub orbital-orbital overlap neighbor lists
1107 1296 : CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
1108 1296 : nkind = SIZE(atomic_kind_set)
1109 6090 : ALLOCATE (atom2d(nkind))
1110 :
1111 : CALL atom2d_build(atom2d, local_particles_sub, distribution_2d_sub, atomic_kind_set, &
1112 1296 : molecule_set, molecule_only=.FALSE., particle_set=particle_set)
1113 :
1114 3888 : ALLOCATE (orb_present(nkind))
1115 3888 : ALLOCATE (orb_radius(nkind))
1116 5184 : ALLOCATE (pair_radius(nkind, nkind))
1117 :
1118 3498 : DO ikind = 1, nkind
1119 2202 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
1120 3498 : IF (ASSOCIATED(orb_basis_set)) THEN
1121 2202 : orb_present(ikind) = .TRUE.
1122 2202 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
1123 : ELSE
1124 0 : orb_present(ikind) = .FALSE.
1125 0 : orb_radius(ikind) = 0.0_dp
1126 : END IF
1127 : END DO
1128 :
1129 1296 : CALL pair_radius_setup(orb_present, orb_present, orb_radius, orb_radius, pair_radius)
1130 :
1131 1296 : IF (PRESENT(sab_orb_sub)) THEN
1132 818 : NULLIFY (sab_orb_sub)
1133 : ! for cubic RPA/GW with kpoints, we need all neighbors and not only the symmetric ones
1134 818 : IF (my_do_kpoints) THEN
1135 : CALL build_neighbor_lists(sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1136 : mic=.FALSE., subcells=subcells, molecular=.FALSE., nlname="sab_orb_sub", &
1137 6 : symmetric=.FALSE.)
1138 : ELSE
1139 : CALL build_neighbor_lists(sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1140 812 : mic=.FALSE., subcells=subcells, molecular=.FALSE., nlname="sab_orb_sub")
1141 : END IF
1142 : ELSE
1143 478 : NULLIFY (my_sab_orb_sub)
1144 : ! for cubic RPA/GW with kpoints, we need all neighbors and not only the symmetric ones
1145 478 : IF (my_do_kpoints) THEN
1146 : CALL build_neighbor_lists(my_sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1147 : mic=.FALSE., subcells=subcells, molecular=.FALSE., nlname="sab_orb_sub", &
1148 6 : symmetric=.FALSE.)
1149 : ELSE
1150 : CALL build_neighbor_lists(my_sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1151 472 : mic=.FALSE., subcells=subcells, molecular=.FALSE., nlname="sab_orb_sub")
1152 : END IF
1153 : END IF
1154 1296 : CALL atom2d_cleanup(atom2d)
1155 1296 : DEALLOCATE (atom2d)
1156 1296 : DEALLOCATE (orb_present, orb_radius, pair_radius)
1157 :
1158 : ! a dbcsr_dist
1159 1296 : ALLOCATE (dbcsr_dist_sub)
1160 1296 : CALL cp_dbcsr_dist2d_to_dist(distribution_2d_sub, dbcsr_dist_sub)
1161 :
1162 : ! build a dbcsr matrix the hard way
1163 1296 : natom = SIZE(particle_set)
1164 3888 : ALLOCATE (row_blk_sizes(natom))
1165 1296 : IF (my_do_ri_aux_basis) THEN
1166 380 : IF (PRESENT(custom_row_blk_sizes)) THEN
1167 138 : CPASSERT(SIZE(custom_row_blk_sizes) == natom)
1168 466 : row_blk_sizes(:) = custom_row_blk_sizes
1169 : ELSE
1170 906 : ALLOCATE (basis_set_ri_aux(nkind))
1171 242 : CALL basis_set_list_setup(basis_set_ri_aux, "RI_AUX", qs_kind_set)
1172 242 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes, basis=basis_set_ri_aux)
1173 242 : DEALLOCATE (basis_set_ri_aux)
1174 : END IF
1175 :
1176 916 : ELSE IF (my_do_mixed_basis) THEN
1177 :
1178 0 : ALLOCATE (basis_set_ri_aux(nkind))
1179 0 : CALL basis_set_list_setup(basis_set_ri_aux, "RI_AUX", qs_kind_set)
1180 0 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes, basis=basis_set_ri_aux)
1181 0 : DEALLOCATE (basis_set_ri_aux)
1182 :
1183 0 : ALLOCATE (col_blk_sizes(natom))
1184 :
1185 0 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=col_blk_sizes)
1186 0 : col_blk_sizes = col_blk_sizes*group_size_prim
1187 :
1188 : ELSE
1189 916 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes)
1190 : END IF
1191 :
1192 : NULLIFY (mat_munu%matrix)
1193 1296 : ALLOCATE (mat_munu%matrix)
1194 :
1195 1296 : IF (my_do_ri_aux_basis) THEN
1196 :
1197 : CALL dbcsr_create(matrix=mat_munu%matrix, &
1198 : name="(ai|munu)", &
1199 : dist=dbcsr_dist_sub, matrix_type=my_dbcsr_sym_type, &
1200 380 : row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes)
1201 :
1202 916 : ELSE IF (my_do_mixed_basis) THEN
1203 :
1204 : CALL dbcsr_create(matrix=mat_munu%matrix, &
1205 : name="(ai|munu)", &
1206 : dist=dbcsr_dist_sub, matrix_type=my_dbcsr_sym_type, &
1207 0 : row_blk_size=row_blk_sizes, col_blk_size=col_blk_sizes)
1208 :
1209 : ELSE
1210 :
1211 : CALL dbcsr_create(matrix=mat_munu%matrix, &
1212 : name="(ai|munu)", &
1213 : dist=dbcsr_dist_sub, matrix_type=my_dbcsr_sym_type, &
1214 916 : row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes)
1215 :
1216 916 : IF (my_do_alloc_blocks_from_nbl) THEN
1217 :
1218 674 : IF (PRESENT(sab_orb_sub)) THEN
1219 674 : CALL cp_dbcsr_alloc_block_from_nbl(mat_munu%matrix, sab_orb_sub)
1220 : ELSE
1221 0 : CALL cp_dbcsr_alloc_block_from_nbl(mat_munu%matrix, my_sab_orb_sub)
1222 : END IF
1223 :
1224 : END IF
1225 :
1226 : END IF
1227 :
1228 1296 : DEALLOCATE (row_blk_sizes)
1229 :
1230 1296 : IF (my_do_mixed_basis) THEN
1231 0 : DEALLOCATE (col_blk_sizes)
1232 : END IF
1233 :
1234 1296 : CALL dbcsr_distribution_release(dbcsr_dist_sub)
1235 1296 : DEALLOCATE (dbcsr_dist_sub)
1236 :
1237 1296 : CALL distribution_2d_release(distribution_2d_sub)
1238 :
1239 1296 : CALL distribution_1d_release(local_particles_sub)
1240 1296 : CALL distribution_1d_release(local_molecules_sub)
1241 :
1242 1296 : IF (.NOT. PRESENT(sab_orb_sub)) THEN
1243 478 : CALL release_neighbor_list_sets(my_sab_orb_sub)
1244 : END IF
1245 :
1246 1296 : CALL timestop(handle)
1247 :
1248 5184 : END SUBROUTINE create_mat_munu
1249 :
1250 : ! **************************************************************************************************
1251 : !> \brief ...
1252 : !> \param mat_P_global ...
1253 : !> \param qs_env ...
1254 : !> \param mp2_env ...
1255 : !> \param para_env ...
1256 : ! **************************************************************************************************
1257 144 : SUBROUTINE create_matrix_P(mat_P_global, qs_env, mp2_env, para_env)
1258 :
1259 : TYPE(dbcsr_p_type), INTENT(OUT) :: mat_P_global
1260 : TYPE(qs_environment_type), POINTER :: qs_env
1261 : TYPE(mp2_type) :: mp2_env
1262 : TYPE(mp_para_env_type), POINTER :: para_env
1263 :
1264 : CHARACTER(LEN=*), PARAMETER :: routineN = 'create_matrix_P'
1265 :
1266 : INTEGER :: blacs_grid_layout, handle
1267 : LOGICAL :: blacs_repeatable
1268 : TYPE(cp_blacs_env_type), POINTER :: blacs_env_global
1269 :
1270 144 : CALL timeset(routineN, handle)
1271 :
1272 144 : blacs_grid_layout = BLACS_GRID_SQUARE
1273 144 : blacs_repeatable = .TRUE.
1274 144 : NULLIFY (blacs_env_global)
1275 : CALL cp_blacs_env_create(blacs_env_global, para_env, &
1276 : blacs_grid_layout, &
1277 144 : blacs_repeatable)
1278 :
1279 : CALL create_mat_munu(mat_P_global, qs_env, mp2_env%mp2_gpw%eps_grid, &
1280 : blacs_env_global, do_ri_aux_basis=.TRUE., &
1281 144 : do_kpoints=mp2_env%ri_rpa_im_time%do_im_time_kpoints)
1282 :
1283 144 : CALL dbcsr_reserve_all_blocks(mat_P_global%matrix)
1284 144 : CALL cp_blacs_env_release(blacs_env_global)
1285 :
1286 144 : CALL timestop(handle)
1287 :
1288 144 : END SUBROUTINE create_matrix_P
1289 :
1290 : ! **************************************************************************************************
1291 : !> \brief ...
1292 : !> \param dft_control ...
1293 : !> \param eps_pgf_orb_old ...
1294 : !> \param eps_rho_rspace_old ...
1295 : !> \param eps_gvg_rspace_old ...
1296 : ! **************************************************************************************************
1297 710 : PURE SUBROUTINE get_eps_old(dft_control, eps_pgf_orb_old, eps_rho_rspace_old, eps_gvg_rspace_old)
1298 :
1299 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1300 : REAL(kind=dp), INTENT(OUT) :: eps_pgf_orb_old, eps_rho_rspace_old, &
1301 : eps_gvg_rspace_old
1302 :
1303 : ! re-init the radii to be able to generate pair lists with MP2-appropriate screening
1304 710 : eps_pgf_orb_old = dft_control%qs_control%eps_pgf_orb
1305 710 : eps_rho_rspace_old = dft_control%qs_control%eps_rho_rspace
1306 710 : eps_gvg_rspace_old = dft_control%qs_control%eps_gvg_rspace
1307 :
1308 710 : END SUBROUTINE get_eps_old
1309 :
1310 : END MODULE mp2_gpw
|
