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mp2_gpw.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 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! **************************************************************************************************
14MODULE 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_api, ONLY: &
27 dbcsr_clear_mempools, dbcsr_copy, dbcsr_create, dbcsr_distribution_release, &
28 dbcsr_distribution_type, dbcsr_filter, dbcsr_init_p, dbcsr_iterator_blocks_left, &
29 dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
30 dbcsr_p_type, dbcsr_release, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric
31 USE cp_dbcsr_contrib, ONLY: dbcsr_reserve_all_blocks
32 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
33 USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist,&
34 cp_dbcsr_m_by_n_from_row_template
35 USE cp_fm_types, ONLY: cp_fm_get_info,&
36 cp_fm_release,&
37 cp_fm_type
38 USE cp_log_handling, ONLY: &
39 cp_add_default_logger, cp_get_default_logger, cp_logger_create, &
40 cp_logger_get_default_unit_nr, cp_logger_release, cp_logger_set, cp_logger_type, &
41 cp_rm_default_logger, cp_to_string
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, rpa_exchange_none
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
106CONTAINS
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 SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, &
128 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, bse_lev_virt, color_sub, dimen_ri, dimen_ri_red, eri_method, &
143 handle, ispin, local_unit_nr, my_group_l_end, my_group_l_size, my_group_l_start, nmo, &
144 nspins, potential_type, ri_metric_type
145 INTEGER, ALLOCATABLE, DIMENSION(:) :: ends_array_mc, ends_array_mc_block, gw_corr_lev_occ, &
146 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 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: eigenval
154 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: bib_c_bse_ab, bib_c_bse_ij
155 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
156 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
157 TYPE(block_ind_type), ALLOCATABLE, &
158 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 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff
163 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, fm_matrix_minv, &
164 fm_matrix_minv_l_kpoints, &
165 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 TYPE(dbcsr_p_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff_all, mo_coeff_gw, mo_coeff_o, &
170 mo_coeff_o_bse, mo_coeff_v, &
171 mo_coeff_v_bse
172 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
173 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp
174 TYPE(dbt_type) :: t_3c_m
175 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_o
176 TYPE(dft_control_type), POINTER :: dft_control
177 TYPE(group_dist_d1_type) :: gd_array, gd_b_all, gd_b_occ_bse, &
178 gd_b_virt_bse
179 TYPE(group_dist_d1_type), ALLOCATABLE, &
180 DIMENSION(:) :: gd_b_virtual
181 TYPE(hfx_compression_type), ALLOCATABLE, &
182 DIMENSION(:, :, :) :: t_3c_o_compressed
183 TYPE(kpoint_type), POINTER :: kpoints, kpoints_from_dft
184 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
185 TYPE(mp_para_env_type), POINTER :: para_env_sub
186 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
187 POINTER :: sab_orb_sub
188 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
189 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
190 TYPE(qs_ks_env_type), POINTER :: ks_env
191 TYPE(three_dim_real_array), ALLOCATABLE, &
192 DIMENSION(:) :: bib_c, bib_c_gw
193
194 CALL timeset(routinen, handle)
195
196 ! check if we want to do ri-mp2
197 my_do_ri_mp2 = .false.
198 IF (PRESENT(do_ri_mp2)) my_do_ri_mp2 = do_ri_mp2
199
200 ! check if we want to do ri-rpa
201 my_do_ri_rpa = .false.
202 IF (PRESENT(do_ri_rpa)) my_do_ri_rpa = do_ri_rpa
203
204 ! check if we want to do ri-sos-laplace-mp2
205 my_do_ri_sos_laplace_mp2 = .false.
206 IF (PRESENT(do_ri_sos_laplace_mp2)) my_do_ri_sos_laplace_mp2 = do_ri_sos_laplace_mp2
207
208 ! GW and SOS-MP2 cannot be used together
209 IF (my_do_ri_sos_laplace_mp2) THEN
210 cpassert(.NOT. mp2_env%ri_rpa%do_ri_g0w0)
211 END IF
212
213 ! check if we want to do imaginary time
214 do_im_time = mp2_env%do_im_time
215 do_bse = qs_env%mp2_env%bse%do_bse
216 do_kpoints_cubic_rpa = qs_env%mp2_env%ri_rpa_im_time%do_im_time_kpoints
217
218 IF (do_kpoints_cubic_rpa .AND. mp2_env%ri_rpa%do_ri_g0w0) THEN
219 cpabort("Full RPA k-points (DO_KPOINTS in LOW_SCALING section) not implemented with GW")
220 END IF
221
222 ! Get the number of spins
223 nspins = SIZE(mos_mp2)
224
225 ! ... setup needed to be able to qs_integrate in a subgroup.
226 IF (do_kpoints_cubic_rpa) THEN
227 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, kpoints=kpoints_from_dft)
228 mos(1:nspins) => kpoints_from_dft%kp_env(1)%kpoint_env%mos(1:nspins, 1)
229 ELSE
230 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, mos=mos)
231 END IF
232 CALL get_mo_set(mo_set=mos_mp2(1), nmo=nmo)
233 ALLOCATE (homo(nspins), eigenval(nmo, nspins), mo_coeff(nspins))
234 DO ispin = 1, nspins
235 CALL get_mo_set(mo_set=mos_mp2(ispin), &
236 eigenvalues=mo_eigenvalues, homo=homo(ispin), &
237 mo_coeff=mo_coeff_ptr)
238 mo_coeff(ispin) = mo_coeff_ptr
239 eigenval(:, ispin) = mo_eigenvalues(1:nmo)
240 END DO
241
242 ! a para_env
243 color_sub = para_env%mepos/mp2_env%mp2_num_proc
244 ALLOCATE (para_env_sub)
245 CALL para_env_sub%from_split(para_env, color_sub)
246
247 ! each of the sub groups might need to generate output
248 logger => cp_get_default_logger()
249 IF (para_env%is_source()) THEN
250 local_unit_nr = cp_logger_get_default_unit_nr(logger, local=.false.)
251 ELSE
252 local_unit_nr = default_output_unit
253 END IF
254
255 ! get stuff
256 CALL get_qs_env(qs_env, &
257 ks_env=ks_env, &
258 qs_kind_set=qs_kind_set, &
259 cell=cell, &
260 particle_set=particle_set, &
261 atomic_kind_set=atomic_kind_set, &
262 dft_control=dft_control, &
263 matrix_s_kp=matrix_s_kp)
264
265 CALL get_cell(cell=cell, periodic=periodic)
266
267 IF (do_im_time) THEN
268 IF (mp2_env%ri_metric%potential_type == ri_default) THEN
269 IF (sum(periodic) == 1 .OR. sum(periodic) == 3) THEN
270 mp2_env%ri_metric%potential_type = do_potential_id
271 ELSE
272 mp2_env%ri_metric%potential_type = do_potential_truncated
273 END IF
274 END IF
275
276 ! statically initialize libint
277 CALL cp_libint_static_init()
278
279 END IF
280
281 IF (mp2_env%ri_metric%potential_type == ri_default) THEN
282 mp2_env%ri_metric%potential_type = do_potential_coulomb
283 END IF
284
285 IF (mp2_env%eri_method == eri_default) THEN
286 IF (sum(periodic) > 0) mp2_env%eri_method = do_eri_gpw
287 IF (sum(periodic) == 0) mp2_env%eri_method = do_eri_os
288 IF (sum(mp2_env%ri_rpa_im_time%kp_grid) > 0) mp2_env%eri_method = do_eri_os
289 IF (mp2_env%method == mp2_method_gpw) mp2_env%eri_method = do_eri_gpw
290 IF (mp2_env%method == ri_mp2_method_gpw) mp2_env%eri_method = do_eri_gpw
291 IF (mp2_env%ri_rpa_im_time%do_im_time_kpoints) mp2_env%eri_method = do_eri_os
292 IF (calc_forces .AND. mp2_env%eri_method == do_eri_os) mp2_env%eri_method = do_eri_gpw
293 END IF
294 eri_method = mp2_env%eri_method
295
296 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 "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 "GPW_INFO| Relative density cutoff [a.u.]:", mp2_env%mp2_gpw%relative_cutoff*0.5_dp
301 CALL m_flush(unit_nr)
302 END IF
303
304 ! MG: Disable logger layer for BSE, misses some key information to print cube files properly
305 IF (.NOT. (mp2_env%ri_g0w0%print_local_bandgap .OR. mp2_env%bse%do_nto_analysis)) THEN
306 ! a logger
307 NULLIFY (logger_sub)
308 CALL cp_logger_create(logger_sub, para_env=para_env_sub, &
309 default_global_unit_nr=local_unit_nr, &
310 close_global_unit_on_dealloc=.false.)
311 CALL cp_logger_set(logger_sub, local_filename="MP2_localLog")
312 ! set to a custom print level (we could also have a different print level for para_env%source)
313 logger_sub%iter_info%print_level = mp2_env%mp2_gpw%print_level
314 CALL cp_add_default_logger(logger_sub)
315 END IF
316
317 ! a blacs_env (ignore the globenv stored defaults for now)
318 blacs_grid_layout = blacs_grid_square
319 blacs_repeatable = .true.
320 NULLIFY (blacs_env_sub)
321 CALL cp_blacs_env_create(blacs_env_sub, para_env_sub, &
322 blacs_grid_layout, &
323 blacs_repeatable)
324
325 blacs_env_sub_mat_munu => blacs_env_sub
326
327 matrix_s(1:1) => matrix_s_kp(1:1, 1)
328
329 CALL get_eps_old(dft_control, eps_pgf_orb_old, eps_rho_rspace_old, eps_gvg_rspace_old)
330
331 CALL create_mat_munu(mat_munu, qs_env, mp2_env%mp2_gpw%eps_grid, &
332 blacs_env_sub_mat_munu, do_alloc_blocks_from_nbl=.NOT. do_im_time, sab_orb_sub=sab_orb_sub, &
333 do_kpoints=mp2_env%ri_rpa_im_time%do_im_time_kpoints, &
334 dbcsr_sym_type=dbcsr_type_symmetric)
335
336 ! which RI metric we want to have
337 ri_metric_type = mp2_env%ri_metric%potential_type
338
339 ! which interaction potential
340 potential_type = mp2_env%potential_parameter%potential_type
341
342 ! check if we want to do ri-g0w0 on top of ri-rpa
343 my_do_gw = mp2_env%ri_rpa%do_ri_g0w0
344 ALLOCATE (gw_corr_lev_occ(nspins), gw_corr_lev_virt(nspins))
345 gw_corr_lev_occ(1) = mp2_env%ri_g0w0%corr_mos_occ
346 gw_corr_lev_virt(1) = mp2_env%ri_g0w0%corr_mos_virt
347 IF (nspins == 2) THEN
348 gw_corr_lev_occ(2) = mp2_env%ri_g0w0%corr_mos_occ_beta
349 gw_corr_lev_virt(2) = mp2_env%ri_g0w0%corr_mos_virt_beta
350 END IF
351
352 IF (do_bse) THEN
353 IF (nspins > 1) THEN
354 cpabort("BSE not implemented for open shell calculations")
355 END IF
356 !Keep default behavior for occupied
357 ! We do not implement an explicit bse_lev_occ here, because the small number of occupied levels
358 ! does not critically influence the memory
359 bse_lev_virt = gw_corr_lev_virt(1)
360 END IF
361
362 ! After the components are inside of the routines, we can move this line insight the branch
363 ALLOCATE (mo_coeff_o(nspins), mo_coeff_v(nspins), mo_coeff_all(nspins), mo_coeff_gw(nspins))
364
365 ! Always allocate for usage in call of replicate_mat_to_subgroup
366 ALLOCATE (mo_coeff_o_bse(1), mo_coeff_v_bse(1))
367
368 ! for imag. time, we do not need this
369 IF (.NOT. do_im_time) THEN
370
371 ! new routine: replicate a full matrix from one para_env to a smaller one
372 ! keeping the memory usage as small as possible in this case the
373 ! output the two part of the C matrix (virtual, occupied)
374 DO ispin = 1, nspins
375
376 CALL replicate_mat_to_subgroup(para_env, para_env_sub, mo_coeff(ispin), homo(ispin), mat_munu%matrix, &
377 mo_coeff_o(ispin)%matrix, mo_coeff_v(ispin)%matrix, &
378 mo_coeff_all(ispin)%matrix, mo_coeff_gw(ispin)%matrix, &
379 my_do_gw, gw_corr_lev_occ(ispin), gw_corr_lev_virt(ispin), do_bse, &
380 bse_lev_virt, mo_coeff_o_bse(1)%matrix, mo_coeff_v_bse(1)%matrix, &
381 mp2_env%mp2_gpw%eps_filter)
382
383 END DO
384
385 END IF
386
387 ! now we're kind of ready to go....
388 emp2_s = 0.0_dp
389 emp2_t = 0.0_dp
390 IF (my_do_ri_mp2 .OR. my_do_ri_rpa .OR. my_do_ri_sos_laplace_mp2) THEN
391 ! RI-GPW integrals (same stuff for both RPA and MP2)
392 IF (nspins == 2) THEN
393 ! open shell case (RI) here the (ia|K) integrals are computed for both the alpha and beta components
394 CALL mp2_ri_gpw_compute_in( &
395 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, &
396 para_env, para_env_sub, color_sub, cell, particle_set, &
397 atomic_kind_set, qs_kind_set, fm_matrix_pq, fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, &
398 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, nmo, homo, mat_munu, sab_orb_sub, &
399 mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, mo_coeff_o_bse, mo_coeff_v_bse, &
400 mp2_env%mp2_gpw%eps_filter, unit_nr, &
401 mp2_env%mp2_memory, mp2_env%calc_PQ_cond_num, calc_forces, blacs_env_sub, my_do_gw .AND. .NOT. do_im_time, &
402 do_bse, gd_b_all, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, &
403 gw_corr_lev_occ(1), gw_corr_lev_virt(1), &
404 bse_lev_virt, &
405 do_im_time, do_kpoints_cubic_rpa, kpoints, &
406 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
407 mp2_env%ri_metric, &
408 gd_b_occ_bse, gd_b_virt_bse)
409 ELSE
410 ! closed shell case (RI)
411 CALL mp2_ri_gpw_compute_in(bib_c, bib_c_gw, bib_c_bse_ij, bib_c_bse_ab, gd_array, gd_b_virtual, &
412 dimen_ri, dimen_ri_red, qs_env, para_env, para_env_sub, &
413 color_sub, cell, particle_set, &
414 atomic_kind_set, qs_kind_set, fm_matrix_pq, &
415 fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, &
416 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, nmo, homo, &
417 mat_munu, sab_orb_sub, &
418 mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, mo_coeff_o_bse, mo_coeff_v_bse, &
419 mp2_env%mp2_gpw%eps_filter, unit_nr, &
420 mp2_env%mp2_memory, mp2_env%calc_PQ_cond_num, calc_forces, &
421 blacs_env_sub, my_do_gw .AND. .NOT. do_im_time, do_bse, gd_b_all, &
422 starts_array_mc, ends_array_mc, &
423 starts_array_mc_block, ends_array_mc_block, &
424 gw_corr_lev_occ(1), gw_corr_lev_virt(1), &
425 bse_lev_virt, &
426 do_im_time, do_kpoints_cubic_rpa, kpoints, &
427 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
428 mp2_env%ri_metric, gd_b_occ_bse, gd_b_virt_bse)
429 END IF
430
431 ELSE
432 ! Canonical MP2-GPW
433 IF (nspins == 2) THEN
434 ! alpha-alpha and alpha-beta components
435 IF (unit_nr > 0) WRITE (unit_nr, *)
436 IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Alpha (ia|'
437 CALL mp2_gpw_compute( &
438 emp2, emp2_cou, emp2_ex, qs_env, para_env, para_env_sub, color_sub, &
439 cell, particle_set, &
440 atomic_kind_set, qs_kind_set, eigenval, nmo, homo, mat_munu, &
441 sab_orb_sub, mo_coeff_o, mo_coeff_v, mp2_env%mp2_gpw%eps_filter, unit_nr, &
442 mp2_env%mp2_memory, calc_ex, blacs_env_sub, emp2_ab)
443
444 ! beta-beta component
445 IF (unit_nr > 0) WRITE (unit_nr, *)
446 IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Beta (ia|'
447 CALL mp2_gpw_compute( &
448 emp2_bb, emp2_cou_bb, emp2_ex_bb, qs_env, para_env, para_env_sub, color_sub, cell, particle_set, &
449 atomic_kind_set, qs_kind_set, eigenval(:, 2:2), nmo, homo(2:2), mat_munu, &
450 sab_orb_sub, mo_coeff_o(2:2), mo_coeff_v(2:2), mp2_env%mp2_gpw%eps_filter, unit_nr, &
451 mp2_env%mp2_memory, calc_ex, blacs_env_sub)
452
453 ! make order on the MP2 energy contributions
454 emp2_cou = emp2_cou*0.25_dp
455 emp2_ex = emp2_ex*0.5_dp
456
457 emp2_cou_bb = emp2_cou_bb*0.25_dp
458 emp2_ex_bb = emp2_ex_bb*0.5_dp
459
460 emp2_s = emp2_ab
461 emp2_t = emp2_cou + emp2_cou_bb + emp2_ex + emp2_ex_bb
462
463 emp2_cou = emp2_cou + emp2_cou_bb + emp2_ab
464 emp2_ex = emp2_ex + emp2_ex_bb
465 emp2 = emp2_ex + emp2_cou
466
467 ELSE
468 ! closed shell case
469 CALL mp2_gpw_compute( &
470 emp2, emp2_cou, emp2_ex, qs_env, para_env, para_env_sub, color_sub, cell, particle_set, &
471 atomic_kind_set, qs_kind_set, eigenval(:, 1:1), nmo, homo(1:1), mat_munu, &
472 sab_orb_sub, mo_coeff_o(1:1), mo_coeff_v(1:1), mp2_env%mp2_gpw%eps_filter, unit_nr, &
473 mp2_env%mp2_memory, calc_ex, blacs_env_sub)
474 END IF
475 END IF
476
477 ! Free possibly large buffers allocated by dbcsr on the GPU,
478 ! large hybrid dgemm/pdgemm's coming later will need the space.
479 CALL dbcsr_clear_mempools()
480
481 IF (calc_forces .AND. .NOT. do_im_time) THEN
482 ! make a copy of mo_coeff_o and mo_coeff_v
483 ALLOCATE (mp2_env%ri_grad%mo_coeff_o(nspins), mp2_env%ri_grad%mo_coeff_v(nspins))
484 DO ispin = 1, nspins
485 NULLIFY (mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
486 CALL dbcsr_init_p(mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
487 CALL dbcsr_copy(mp2_env%ri_grad%mo_coeff_o(ispin)%matrix, mo_coeff_o(ispin)%matrix, &
488 name="mo_coeff_o"//cp_to_string(ispin))
489 NULLIFY (mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
490 CALL dbcsr_init_p(mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
491 CALL dbcsr_copy(mp2_env%ri_grad%mo_coeff_v(ispin)%matrix, mo_coeff_v(ispin)%matrix, &
492 name="mo_coeff_v"//cp_to_string(ispin))
493 END DO
494 CALL get_group_dist(gd_array, color_sub, my_group_l_start, my_group_l_end, my_group_l_size)
495 END IF
496 ! Copy mo coeffs for RPA exchange correction
497 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) THEN
498 ALLOCATE (mp2_env%ri_rpa%mo_coeff_o(nspins), mp2_env%ri_rpa%mo_coeff_v(nspins))
499 DO ispin = 1, nspins
500 CALL dbcsr_copy(mp2_env%ri_rpa%mo_coeff_o(ispin), mo_coeff_o(ispin)%matrix, name="mo_coeff_o")
501 CALL dbcsr_copy(mp2_env%ri_rpa%mo_coeff_v(ispin), mo_coeff_v(ispin)%matrix, name="mo_coeff_v")
502 END DO
503 END IF
504
505 IF (.NOT. do_im_time) THEN
506
507 DO ispin = 1, nspins
508 CALL dbcsr_release(mo_coeff_o(ispin)%matrix)
509 DEALLOCATE (mo_coeff_o(ispin)%matrix)
510 CALL dbcsr_release(mo_coeff_v(ispin)%matrix)
511 DEALLOCATE (mo_coeff_v(ispin)%matrix)
512 IF (my_do_gw) THEN
513 CALL dbcsr_release(mo_coeff_all(ispin)%matrix)
514 DEALLOCATE (mo_coeff_all(ispin)%matrix)
515 END IF
516 END DO
517 DEALLOCATE (mo_coeff_o, mo_coeff_v)
518 IF (my_do_gw) DEALLOCATE (mo_coeff_all)
519
520 END IF
521 IF (do_bse) THEN
522 CALL dbcsr_release(mo_coeff_o_bse(1)%matrix)
523 CALL dbcsr_release(mo_coeff_v_bse(1)%matrix)
524 DEALLOCATE (mo_coeff_o_bse(1)%matrix)
525 DEALLOCATE (mo_coeff_v_bse(1)%matrix)
526 END IF
527 DEALLOCATE (mo_coeff_o_bse, mo_coeff_v_bse)
528
529 ! Release some memory for RPA exchange correction
530 IF (calc_forces .AND. do_im_time .OR. &
531 (.NOT. calc_forces .AND. mp2_env%ri_rpa%exchange_correction == rpa_exchange_none)) THEN
532
533 CALL dbcsr_release(mat_munu%matrix)
534 DEALLOCATE (mat_munu%matrix)
535
536 CALL release_neighbor_list_sets(sab_orb_sub)
537
538 END IF
539
540 ! decide if to do RI-RPA or RI-MP2
541 IF (my_do_ri_rpa .OR. my_do_ri_sos_laplace_mp2) THEN
542
543 IF (do_im_time) CALL create_matrix_p(mat_p_global, qs_env, mp2_env, para_env)
544
545 IF (.NOT. ALLOCATED(bib_c)) ALLOCATE (bib_c(nspins))
546 IF (.NOT. ALLOCATED(bib_c_gw)) ALLOCATE (bib_c_gw(nspins))
547 IF (.NOT. ALLOCATED(gd_b_virtual)) ALLOCATE (gd_b_virtual(nspins))
548
549 ! RI-RPA
550 CALL rpa_ri_compute_en(qs_env, emp2, mp2_env, bib_c, bib_c_gw, bib_c_bse_ij, bib_c_bse_ab, &
551 para_env, para_env_sub, color_sub, &
552 gd_array, gd_b_virtual, gd_b_all, gd_b_occ_bse, gd_b_virt_bse, &
553 mo_coeff, fm_matrix_pq, fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, &
554 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, kpoints, &
555 eigenval, nmo, homo, dimen_ri, dimen_ri_red, gw_corr_lev_occ, gw_corr_lev_virt, &
556 bse_lev_virt, &
557 unit_nr, my_do_ri_sos_laplace_mp2, my_do_gw, do_im_time, do_bse, matrix_s, &
558 mat_munu, mat_p_global, t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
559 starts_array_mc, ends_array_mc, &
560 starts_array_mc_block, ends_array_mc_block, calc_forces)
561
562 IF (mp2_env%ri_rpa%do_rse) &
563 CALL rse_energy(qs_env, mp2_env, para_env, dft_control, mo_coeff, homo, eigenval)
564
565 IF (do_im_time) THEN
566 IF (ASSOCIATED(mat_p_global%matrix)) THEN
567 CALL dbcsr_release(mat_p_global%matrix)
568 DEALLOCATE (mat_p_global%matrix)
569 END IF
570
571 CALL cp_libint_static_cleanup()
572 IF (calc_forces) CALL cp_fm_release(fm_matrix_pq)
573 END IF
574
575 ! Release some memory for RPA exchange correction
576 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) THEN
577
578 CALL dbcsr_release(mat_munu%matrix)
579 DEALLOCATE (mat_munu%matrix)
580
581 CALL release_neighbor_list_sets(sab_orb_sub)
582
583 END IF
584
585 ELSE
586 IF (my_do_ri_mp2) THEN
587 emp2 = 0.0_dp
588 emp2_cou = 0.0_dp
589 emp2_ex = 0.0_dp
590
591 ! RI-MP2-GPW compute energy
592 CALL mp2_ri_gpw_compute_en( &
593 emp2_cou, emp2_ex, emp2_s, emp2_t, bib_c, mp2_env, para_env, para_env_sub, color_sub, &
594 gd_array, gd_b_virtual, &
595 eigenval, nmo, homo, dimen_ri_red, unit_nr, calc_forces, calc_ex)
596
597 END IF
598 END IF
599
600 ! if we need forces time to calculate the MP2 non-separable contribution
601 ! and start computing the Lagrangian
602 IF (calc_forces .AND. .NOT. do_im_time) THEN
603
604 CALL calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, &
605 particle_set, atomic_kind_set, qs_kind_set, &
606 mo_coeff, dimen_ri, eigenval, &
607 my_group_l_start, my_group_l_end, my_group_l_size, &
608 sab_orb_sub, mat_munu, blacs_env_sub)
609
610 DO ispin = 1, nspins
611 CALL dbcsr_release(mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
612 DEALLOCATE (mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
613
614 CALL dbcsr_release(mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
615 DEALLOCATE (mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
616 END DO
617 DEALLOCATE (mp2_env%ri_grad%mo_coeff_o, mp2_env%ri_grad%mo_coeff_v)
618
619 CALL dbcsr_release(mat_munu%matrix)
620 DEALLOCATE (mat_munu%matrix)
621
622 CALL release_neighbor_list_sets(sab_orb_sub)
623
624 END IF
625
626 !XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXx
627 ! moved from above
628 IF (my_do_gw .AND. .NOT. do_im_time) THEN
629 DO ispin = 1, nspins
630 CALL dbcsr_release(mo_coeff_gw(ispin)%matrix)
631 DEALLOCATE (mo_coeff_gw(ispin)%matrix)
632 END DO
633 DEALLOCATE (mo_coeff_gw)
634 END IF
635
636 ! re-init the radii to be able to generate pair lists with MP2-appropriate screening
637 dft_control%qs_control%eps_pgf_orb = eps_pgf_orb_old
638 dft_control%qs_control%eps_rho_rspace = eps_rho_rspace_old
639 dft_control%qs_control%eps_gvg_rspace = eps_gvg_rspace_old
640 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
641
642 CALL cp_blacs_env_release(blacs_env_sub)
643
644 IF (.NOT. (mp2_env%ri_g0w0%print_local_bandgap .OR. mp2_env%bse%do_nto_analysis)) THEN
645 CALL cp_rm_default_logger()
646 CALL cp_logger_release(logger_sub)
647 END IF
648
649 CALL mp_para_env_release(para_env_sub)
650
651 ! finally solve the z-vector equation if forces are required
652 IF (calc_forces .AND. .NOT. do_im_time) THEN
653 CALL solve_z_vector_eq(qs_env, mp2_env, para_env, dft_control, &
654 mo_coeff, homo, eigenval, unit_nr)
655 END IF
656
657 DEALLOCATE (eigenval, mo_coeff)
658
659 CALL timestop(handle)
660
661 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 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 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: c
704 TYPE(group_dist_d1_type) :: gd_array
705
706 CALL timeset(routinen, handle)
707
708 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 ALLOCATE (mo_coeff_o)
712 CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_o, c(:, 1:homo), &
713 mat_munu, gd_array, eps_filter)
714
715 ALLOCATE (mo_coeff_v)
716 CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_v, c(:, homo + 1:), &
717 mat_munu, gd_array, eps_filter)
718
719 IF (my_do_gw) THEN
720 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 mat_munu, gd_array, eps_filter)
723
724 ! all levels
725 ALLOCATE (mo_coeff_all)
726 CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_all, c, &
727 mat_munu, gd_array, eps_filter)
728
729 END IF
730
731 IF (my_do_bse) THEN
732
733 ALLOCATE (mo_coeff_o_bse)
734 CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_o_bse, c(:, 1:homo), &
735 mat_munu, gd_array, eps_filter)
736
737 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 mat_munu, gd_array, eps_filter)
740
741 END IF
742 DEALLOCATE (c)
743 CALL release_group_dist(gd_array)
744
745 CALL timestop(handle)
746
747 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 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 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: local_col_row_info, rec_col_row_info
770 INTEGER, DIMENSION(:), POINTER :: col_indices, col_indices_rec, &
771 row_indices, row_indices_rec
772 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: local_c, rec_c
773 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
774 POINTER :: local_c_internal
775
776 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 local_data=local_c_internal)
786
787 CALL create_group_dist(gd_array, para_env_sub%num_pe, nrow_global)
788 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 ALLOCATE (c(my_mu_size, ncol_global))
792 c = 0.0_dp
793
794 ALLOCATE (local_c(nrow_local, ncol_local))
795 local_c(:, :) = local_c_internal(1:nrow_local, 1:ncol_local)
796 NULLIFY (local_c_internal)
797
798 max_row_col_local = max(nrow_local, ncol_local)
799 CALL para_env%max(max_row_col_local)
800
801 ALLOCATE (local_col_row_info(0:max_row_col_local, 2))
802 local_col_row_info = 0
803 ! 0,1 nrows
804 local_col_row_info(0, 1) = nrow_local
805 local_col_row_info(1:nrow_local, 1) = row_indices(1:nrow_local)
806 ! 0,2 ncols
807 local_col_row_info(0, 2) = ncol_local
808 local_col_row_info(1:ncol_local, 2) = col_indices(1:ncol_local)
809
810 ALLOCATE (rec_col_row_info(0:max_row_col_local, 2))
811
812 ! accumulate data on C buffer starting from myself
813 DO iib = 1, nrow_local
814 i_global = row_indices(iib)
815 IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN
816 DO jjb = 1, ncol_local
817 j_global = col_indices(jjb)
818 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 proc_send_static = modulo(para_env%mepos + 1, para_env%num_pe)
825 proc_receive_static = modulo(para_env%mepos - 1, para_env%num_pe)
826 DO proc_shift = 1, para_env%num_pe - 1
827 ! first exchange information on the local data
828 rec_col_row_info = 0
829 CALL para_env%sendrecv(local_col_row_info, proc_send_static, rec_col_row_info, proc_receive_static)
830 nrow_rec = rec_col_row_info(0, 1)
831 ncol_rec = rec_col_row_info(0, 2)
832
833 ALLOCATE (row_indices_rec(nrow_rec))
834 row_indices_rec = rec_col_row_info(1:nrow_rec, 1)
835
836 ALLOCATE (col_indices_rec(ncol_rec))
837 col_indices_rec = rec_col_row_info(1:ncol_rec, 2)
838
839 ALLOCATE (rec_c(nrow_rec, ncol_rec))
840 rec_c = 0.0_dp
841
842 ! then send and receive the real data
843 CALL para_env%sendrecv(local_c, proc_send_static, rec_c, proc_receive_static)
844
845 ! accumulate the received data on C buffer
846 DO iib = 1, nrow_rec
847 i_global = row_indices_rec(iib)
848 IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN
849 DO jjb = 1, ncol_rec
850 j_global = col_indices_rec(jjb)
851 c(i_global - my_mu_start + 1, j_global) = rec_c(iib, jjb)
852 END DO
853 END IF
854 END DO
855
856 local_col_row_info(:, :) = rec_col_row_info
857 DEALLOCATE (local_c)
858 ALLOCATE (local_c(nrow_rec, ncol_rec))
859 local_c(:, :) = rec_c
860
861 DEALLOCATE (col_indices_rec)
862 DEALLOCATE (row_indices_rec)
863 DEALLOCATE (rec_c)
864 END DO
865
866 DEALLOCATE (local_c)
867 DEALLOCATE (local_col_row_info)
868 DEALLOCATE (rec_col_row_info)
869
870 CALL timestop(handle)
871
872 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 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 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: rec_c
899 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block
900 TYPE(dbcsr_iterator_type) :: iter
901
902 CALL timeset(routinen, handle)
903
904 ncol_global = SIZE(cread, 2)
905
906 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 sym=dbcsr_type_no_symmetry)
910 CALL dbcsr_reserve_all_blocks(mo_coeff_to_build)
911
912 ! accumulate data on mo_coeff_to_build starting from myself
913 CALL dbcsr_iterator_start(iter, mo_coeff_to_build)
914 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 row_offset=row_offset, col_offset=col_offset)
918 DO i = 1, row_size
919 i_global = row_offset + i - 1
920 IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN
921 DO j = 1, col_size
922 j_global = col_offset + j - 1
923 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 CALL dbcsr_iterator_stop(iter)
929
930 ! start ring communication in the subgroup for collecting the data from the other
931 ! proc (occupied)
932 DO proc_shift = 1, para_env_sub%num_pe - 1
933 proc_send = modulo(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
934 proc_receive = modulo(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
935
936 CALL get_group_dist(gd_array, proc_receive, rec_mu_start, rec_mu_end, rec_mu_size)
937
938 ALLOCATE (rec_c(rec_mu_size, ncol_global))
939 rec_c = 0.0_dp
940
941 ! then send and receive the real data
942 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 CALL dbcsr_iterator_start(iter, mo_coeff_to_build)
946 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 row_offset=row_offset, col_offset=col_offset)
950 DO i = 1, row_size
951 i_global = row_offset + i - 1
952 IF (i_global >= rec_mu_start .AND. i_global <= rec_mu_end) THEN
953 DO j = 1, col_size
954 j_global = col_offset + j - 1
955 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 CALL dbcsr_iterator_stop(iter)
961
962 DEALLOCATE (rec_c)
963
964 END DO
965 CALL dbcsr_filter(mo_coeff_to_build, eps_filter)
966
967 CALL timestop(handle)
968
969 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!> \author Jan Wilhelm, code by Mauro Del Ben
985! **************************************************************************************************
986 SUBROUTINE create_mat_munu(mat_munu, qs_env, eps_grid, blacs_env_sub, &
987 do_ri_aux_basis, do_mixed_basis, group_size_prim, &
988 do_alloc_blocks_from_nbl, do_kpoints, sab_orb_sub, dbcsr_sym_type)
989
990 TYPE(dbcsr_p_type), INTENT(OUT) :: mat_munu
991 TYPE(qs_environment_type), POINTER :: qs_env
992 REAL(kind=dp) :: eps_grid
993 TYPE(cp_blacs_env_type), POINTER :: blacs_env_sub
994 LOGICAL, INTENT(IN), OPTIONAL :: do_ri_aux_basis, do_mixed_basis
995 INTEGER, INTENT(IN), OPTIONAL :: group_size_prim
996 LOGICAL, INTENT(IN), OPTIONAL :: do_alloc_blocks_from_nbl, do_kpoints
997 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
998 OPTIONAL, POINTER :: sab_orb_sub
999 CHARACTER, OPTIONAL :: dbcsr_sym_type
1000
1001 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_mat_munu'
1002
1003 CHARACTER :: my_dbcsr_sym_type
1004 INTEGER :: handle, ikind, natom, nkind
1005 INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
1006 LOGICAL :: my_do_alloc_blocks_from_nbl, &
1007 my_do_kpoints, my_do_mixed_basis, &
1008 my_do_ri_aux_basis
1009 LOGICAL, ALLOCATABLE, DIMENSION(:) :: orb_present
1010 REAL(dp), ALLOCATABLE, DIMENSION(:) :: orb_radius
1011 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
1012 REAL(kind=dp) :: subcells
1013 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1014 TYPE(cell_type), POINTER :: cell
1015 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist_sub
1016 TYPE(dft_control_type), POINTER :: dft_control
1017 TYPE(distribution_1d_type), POINTER :: local_molecules_sub, local_particles_sub
1018 TYPE(distribution_2d_type), POINTER :: distribution_2d_sub
1019 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_ri_aux
1020 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1021 TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
1022 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
1023 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
1024 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1025 POINTER :: my_sab_orb_sub
1026 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1027 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1028
1029 CALL timeset(routinen, handle)
1030
1031 NULLIFY (basis_set_ri_aux)
1032
1033 my_do_ri_aux_basis = .false.
1034 IF (PRESENT(do_ri_aux_basis)) THEN
1035 my_do_ri_aux_basis = do_ri_aux_basis
1036 END IF
1037
1038 my_do_mixed_basis = .false.
1039 IF (PRESENT(do_mixed_basis)) THEN
1040 my_do_mixed_basis = do_mixed_basis
1041 END IF
1042
1043 my_do_alloc_blocks_from_nbl = .false.
1044 IF (PRESENT(do_alloc_blocks_from_nbl)) THEN
1045 my_do_alloc_blocks_from_nbl = do_alloc_blocks_from_nbl
1046 END IF
1047
1048 my_do_kpoints = .false.
1049 IF (PRESENT(do_kpoints)) THEN
1050 my_do_kpoints = do_kpoints
1051 END IF
1052
1053 my_dbcsr_sym_type = dbcsr_type_no_symmetry
1054 IF (PRESENT(dbcsr_sym_type)) THEN
1055 my_dbcsr_sym_type = dbcsr_sym_type
1056 END IF
1057
1058 CALL get_qs_env(qs_env, &
1059 qs_kind_set=qs_kind_set, &
1060 cell=cell, &
1061 particle_set=particle_set, &
1062 atomic_kind_set=atomic_kind_set, &
1063 molecule_set=molecule_set, &
1064 molecule_kind_set=molecule_kind_set, &
1065 dft_control=dft_control)
1066
1067 IF (my_do_kpoints) THEN
1068 ! please choose EPS_PGF_ORB in QS section smaller than EPS_GRID in WFC_GPW section
1069 IF (eps_grid < dft_control%qs_control%eps_pgf_orb) THEN
1070 eps_grid = dft_control%qs_control%eps_pgf_orb
1071 cpwarn("WFC_GPW%EPS_GRID has been set to QS%EPS_PGF_ORB")
1072 END IF
1073 END IF
1074
1075 ! hack hack hack XXXXXXXXXXXXXXX ... to be fixed
1076 dft_control%qs_control%eps_pgf_orb = eps_grid
1077 dft_control%qs_control%eps_rho_rspace = eps_grid
1078 dft_control%qs_control%eps_gvg_rspace = eps_grid
1079 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1080
1081 ! get a distribution_1d
1082 NULLIFY (local_particles_sub, local_molecules_sub)
1083 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1084 particle_set=particle_set, &
1085 local_particles=local_particles_sub, &
1086 molecule_kind_set=molecule_kind_set, &
1087 molecule_set=molecule_set, &
1088 local_molecules=local_molecules_sub, &
1089 force_env_section=qs_env%input)
1090
1091 ! get a distribution_2d
1092 NULLIFY (distribution_2d_sub)
1093 CALL distribute_molecules_2d(cell=cell, &
1094 atomic_kind_set=atomic_kind_set, &
1095 qs_kind_set=qs_kind_set, &
1096 particle_set=particle_set, &
1097 molecule_kind_set=molecule_kind_set, &
1098 molecule_set=molecule_set, &
1099 distribution_2d=distribution_2d_sub, &
1100 blacs_env=blacs_env_sub, &
1101 force_env_section=qs_env%input)
1102
1103 ! Build the sub orbital-orbital overlap neighbor lists
1104 CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
1105 nkind = SIZE(atomic_kind_set)
1106 ALLOCATE (atom2d(nkind))
1107
1108 CALL atom2d_build(atom2d, local_particles_sub, distribution_2d_sub, atomic_kind_set, &
1109 molecule_set, molecule_only=.false., particle_set=particle_set)
1110
1111 ALLOCATE (orb_present(nkind))
1112 ALLOCATE (orb_radius(nkind))
1113 ALLOCATE (pair_radius(nkind, nkind))
1114
1115 DO ikind = 1, nkind
1116 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
1117 IF (ASSOCIATED(orb_basis_set)) THEN
1118 orb_present(ikind) = .true.
1119 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
1120 ELSE
1121 orb_present(ikind) = .false.
1122 orb_radius(ikind) = 0.0_dp
1123 END IF
1124 END DO
1125
1126 CALL pair_radius_setup(orb_present, orb_present, orb_radius, orb_radius, pair_radius)
1127
1128 IF (PRESENT(sab_orb_sub)) THEN
1129 NULLIFY (sab_orb_sub)
1130 ! for cubic RPA/GW with kpoints, we need all neighbors and not only the symmetric ones
1131 IF (my_do_kpoints) THEN
1132 CALL build_neighbor_lists(sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1133 mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb_sub", &
1134 symmetric=.false.)
1135 ELSE
1136 CALL build_neighbor_lists(sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1137 mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb_sub")
1138 END IF
1139 ELSE
1140 NULLIFY (my_sab_orb_sub)
1141 ! for cubic RPA/GW with kpoints, we need all neighbors and not only the symmetric ones
1142 IF (my_do_kpoints) THEN
1143 CALL build_neighbor_lists(my_sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1144 mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb_sub", &
1145 symmetric=.false.)
1146 ELSE
1147 CALL build_neighbor_lists(my_sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1148 mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb_sub")
1149 END IF
1150 END IF
1151 CALL atom2d_cleanup(atom2d)
1152 DEALLOCATE (atom2d)
1153 DEALLOCATE (orb_present, orb_radius, pair_radius)
1154
1155 ! a dbcsr_dist
1156 ALLOCATE (dbcsr_dist_sub)
1157 CALL cp_dbcsr_dist2d_to_dist(distribution_2d_sub, dbcsr_dist_sub)
1158
1159 ! build a dbcsr matrix the hard way
1160 natom = SIZE(particle_set)
1161 ALLOCATE (row_blk_sizes(natom))
1162 IF (my_do_ri_aux_basis) THEN
1163
1164 ALLOCATE (basis_set_ri_aux(nkind))
1165 CALL basis_set_list_setup(basis_set_ri_aux, "RI_AUX", qs_kind_set)
1166 CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes, basis=basis_set_ri_aux)
1167 DEALLOCATE (basis_set_ri_aux)
1168
1169 ELSE IF (my_do_mixed_basis) THEN
1170
1171 ALLOCATE (basis_set_ri_aux(nkind))
1172 CALL basis_set_list_setup(basis_set_ri_aux, "RI_AUX", qs_kind_set)
1173 CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes, basis=basis_set_ri_aux)
1174 DEALLOCATE (basis_set_ri_aux)
1175
1176 ALLOCATE (col_blk_sizes(natom))
1177
1178 CALL get_particle_set(particle_set, qs_kind_set, nsgf=col_blk_sizes)
1179 col_blk_sizes = col_blk_sizes*group_size_prim
1180
1181 ELSE
1182 CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes)
1183 END IF
1184
1185 NULLIFY (mat_munu%matrix)
1186 ALLOCATE (mat_munu%matrix)
1187
1188 IF (my_do_ri_aux_basis) THEN
1189
1190 CALL dbcsr_create(matrix=mat_munu%matrix, &
1191 name="(ai|munu)", &
1192 dist=dbcsr_dist_sub, matrix_type=my_dbcsr_sym_type, &
1193 row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes)
1194
1195 ELSE IF (my_do_mixed_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 row_blk_size=row_blk_sizes, col_blk_size=col_blk_sizes)
1201
1202 ELSE
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 row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes)
1208
1209 IF (my_do_alloc_blocks_from_nbl) THEN
1210
1211 IF (PRESENT(sab_orb_sub)) THEN
1212 CALL cp_dbcsr_alloc_block_from_nbl(mat_munu%matrix, sab_orb_sub)
1213 ELSE
1214 CALL cp_dbcsr_alloc_block_from_nbl(mat_munu%matrix, my_sab_orb_sub)
1215 END IF
1216
1217 END IF
1218
1219 END IF
1220
1221 DEALLOCATE (row_blk_sizes)
1222
1223 IF (my_do_mixed_basis) THEN
1224 DEALLOCATE (col_blk_sizes)
1225 END IF
1226
1227 CALL dbcsr_distribution_release(dbcsr_dist_sub)
1228 DEALLOCATE (dbcsr_dist_sub)
1229
1230 CALL distribution_2d_release(distribution_2d_sub)
1231
1232 CALL distribution_1d_release(local_particles_sub)
1233 CALL distribution_1d_release(local_molecules_sub)
1234
1235 IF (.NOT. PRESENT(sab_orb_sub)) THEN
1236 CALL release_neighbor_list_sets(my_sab_orb_sub)
1237 END IF
1238
1239 CALL timestop(handle)
1240
1241 END SUBROUTINE create_mat_munu
1242
1243! **************************************************************************************************
1244!> \brief ...
1245!> \param mat_P_global ...
1246!> \param qs_env ...
1247!> \param mp2_env ...
1248!> \param para_env ...
1249! **************************************************************************************************
1250 SUBROUTINE create_matrix_p(mat_P_global, qs_env, mp2_env, para_env)
1251
1252 TYPE(dbcsr_p_type), INTENT(OUT) :: mat_p_global
1253 TYPE(qs_environment_type), POINTER :: qs_env
1254 TYPE(mp2_type) :: mp2_env
1255 TYPE(mp_para_env_type), POINTER :: para_env
1256
1257 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_matrix_P'
1258
1259 INTEGER :: blacs_grid_layout, handle
1260 LOGICAL :: blacs_repeatable
1261 TYPE(cp_blacs_env_type), POINTER :: blacs_env_global
1262
1263 CALL timeset(routinen, handle)
1264
1265 blacs_grid_layout = blacs_grid_square
1266 blacs_repeatable = .true.
1267 NULLIFY (blacs_env_global)
1268 CALL cp_blacs_env_create(blacs_env_global, para_env, &
1269 blacs_grid_layout, &
1270 blacs_repeatable)
1271
1272 CALL create_mat_munu(mat_p_global, qs_env, mp2_env%mp2_gpw%eps_grid, &
1273 blacs_env_global, do_ri_aux_basis=.true., &
1274 do_kpoints=mp2_env%ri_rpa_im_time%do_im_time_kpoints)
1275
1276 CALL dbcsr_reserve_all_blocks(mat_p_global%matrix)
1277 CALL cp_blacs_env_release(blacs_env_global)
1278
1279 CALL timestop(handle)
1280
1281 END SUBROUTINE
1282
1283! **************************************************************************************************
1284!> \brief ...
1285!> \param dft_control ...
1286!> \param eps_pgf_orb_old ...
1287!> \param eps_rho_rspace_old ...
1288!> \param eps_gvg_rspace_old ...
1289! **************************************************************************************************
1290 PURE SUBROUTINE get_eps_old(dft_control, eps_pgf_orb_old, eps_rho_rspace_old, eps_gvg_rspace_old)
1291
1292 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1293 REAL(kind=dp), INTENT(OUT) :: eps_pgf_orb_old, eps_rho_rspace_old, &
1294 eps_gvg_rspace_old
1295
1296 ! re-init the radii to be able to generate pair lists with MP2-appropriate screening
1297 eps_pgf_orb_old = dft_control%qs_control%eps_pgf_orb
1298 eps_rho_rspace_old = dft_control%qs_control%eps_rho_rspace
1299 eps_gvg_rspace_old = dft_control%qs_control%eps_gvg_rspace
1300
1301 END SUBROUTINE get_eps_old
1302
1303END MODULE mp2_gpw
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:120
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
group_dist_types::create_group_dist
Definition group_dist_types.F:39
group_dist_types::get_group_dist
Definition group_dist_types.F:47
group_dist_types::release_group_dist
Definition group_dist_types.F:53
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum)
...
Definition basis_set_types.F:630
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::get_cell
subroutine, public get_cell(cell, alpha, beta, gamma, deth, orthorhombic, abc, periodic, h, h_inv, symmetry_id, tag)
Get informations about a simulation cell.
Definition cell_types.F:195
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::blacs_grid_square
integer, parameter, public blacs_grid_square
Definition cp_blacs_env.F:32
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_distribution_release
subroutine, public dbcsr_distribution_release(dist)
...
Definition cp_dbcsr_api.F:643
cp_dbcsr_api::dbcsr_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset)
...
Definition cp_dbcsr_api.F:970
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:944
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1041
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:205
cp_dbcsr_api::dbcsr_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:658
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1003
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1133
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_reserve_all_blocks
subroutine, public dbcsr_reserve_all_blocks(matrix)
Reserves all blocks.
Definition cp_dbcsr_contrib.F:295
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_dist2d_to_dist
subroutine, public cp_dbcsr_dist2d_to_dist(dist2d, dist)
Creates a DBCSR distribution from a distribution_2d.
Definition cp_dbcsr_operations.F:419
cp_dbcsr_operations::cp_dbcsr_m_by_n_from_row_template
subroutine, public cp_dbcsr_m_by_n_from_row_template(matrix, template, n, sym)
Utility function to create dbcsr matrix, m x n matrix (n arbitrary) with the same processor grid and ...
Definition cp_dbcsr_operations.F:955
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1009
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition cp_log_handling.F:567
cp_log_handling::cp_logger_set
subroutine, public cp_logger_set(logger, local_filename, global_filename)
sets various attributes of the given logger
Definition cp_log_handling.F:717
cp_log_handling::cp_rm_default_logger
subroutine, public cp_rm_default_logger()
the cousin of cp_add_default_logger, decrements the stack, so that the default logger is what it has ...
Definition cp_log_handling.F:213
cp_log_handling::cp_logger_release
subroutine, public cp_logger_release(logger)
releases this logger
Definition cp_log_handling.F:423
cp_log_handling::cp_logger_create
subroutine, public cp_logger_create(logger, para_env, print_level, default_global_unit_nr, default_local_unit_nr, global_filename, local_filename, close_global_unit_on_dealloc, iter_info, close_local_unit_on_dealloc, suffix, template_logger)
initializes a logger
Definition cp_log_handling.F:285
cp_log_handling::cp_add_default_logger
subroutine, public cp_add_default_logger(logger)
adds a default logger. MUST be called before logging occours
Definition cp_log_handling.F:188
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
dbt_api
This is the start of a dbt_api, all publically needed functions are exported here....
Definition dbt_api.F:17
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
distribution_1d_types::distribution_1d_release
subroutine, public distribution_1d_release(distribution_1d)
releases the given distribution_1d
Definition distribution_1d_types.F:149
distribution_2d_types
stores a mapping of 2D info (e.g. matrix) on a 2D processor distribution (i.e. blacs grid) where cpus...
Definition distribution_2d_types.F:15
distribution_2d_types::distribution_2d_release
subroutine, public distribution_2d_release(distribution_2d)
...
Definition distribution_2d_types.F:230
distribution_methods
Distribution methods for atoms, particles, or molecules.
Definition distribution_methods.F:15
distribution_methods::distribute_molecules_1d
subroutine, public distribute_molecules_1d(atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, force_env_section, prev_molecule_kind_set, prev_local_molecules)
Distribute molecules and particles.
Definition distribution_methods.F:108
distribution_methods::distribute_molecules_2d
subroutine, public distribute_molecules_2d(cell, atomic_kind_set, particle_set, qs_kind_set, molecule_kind_set, molecule_set, distribution_2d, blacs_env, force_env_section)
Distributes the particle pairs creating a 2d distribution optimally suited for quickstep.
Definition distribution_methods.F:475
group_dist_types
Types to describe group distributions.
Definition group_dist_types.F:14
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::rpa_exchange_none
integer, parameter, public rpa_exchange_none
Definition input_constants.F:1071
input_constants::do_eri_os
integer, parameter, public do_eri_os
Definition input_constants.F:1255
input_constants::ri_mp2_method_gpw
integer, parameter, public ri_mp2_method_gpw
Definition input_constants.F:1060
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:808
input_constants::mp2_method_gpw
integer, parameter, public mp2_method_gpw
Definition input_constants.F:1060
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:808
input_constants::eri_default
integer, parameter, public eri_default
Definition input_constants.F:1255
input_constants::ri_default
integer, parameter, public ri_default
Definition input_constants.F:808
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:808
input_constants::do_eri_gpw
integer, parameter, public do_eri_gpw
Definition input_constants.F:1255
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
libint_wrapper
Interface to the Libint-Library or a c++ wrapper.
Definition libint_wrapper.F:15
libint_wrapper::cp_libint_static_cleanup
subroutine, public cp_libint_static_cleanup()
Definition libint_wrapper.F:1244
libint_wrapper::cp_libint_static_init
subroutine, public cp_libint_static_init()
Definition libint_wrapper.F:1236
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::default_output_unit
integer, parameter, public default_output_unit
Definition machine.F:53
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:131
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
message_passing::mp_para_env_release
subroutine, public mp_para_env_release(para_env)
releases the para object (to be called when you don't want anymore the shared copy of this object)
Definition message_passing.F:2027
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
mp2_cphf
Routines to calculate CPHF like update and solve Z-vector equation for MP2 gradients (only GPW)
Definition mp2_cphf.F:14
mp2_cphf::solve_z_vector_eq
subroutine, public solve_z_vector_eq(qs_env, mp2_env, para_env, dft_control, mo_coeff, homo, eigenval, unit_nr)
Solve Z-vector equations necessary for the calculation of the MP2 gradients, in order to be consisten...
Definition mp2_cphf.F:155
mp2_gpw_method
Routines to calculate MP2 energy using GPW method.
Definition mp2_gpw_method.F:13
mp2_gpw_method::mp2_gpw_compute
subroutine, public mp2_gpw_compute(emp2, emp2_cou, emp2_ex, qs_env, para_env, para_env_sub, color_sub, cell, particle_set, atomic_kind_set, qs_kind_set, eigenval, nmo, homo, mat_munu, sab_orb_sub, mo_coeff_o, mo_coeff_v, eps_filter, unit_nr, mp2_memory, calc_ex, blacs_env_sub, emp2_ab)
...
Definition mp2_gpw_method.F:101
mp2_gpw
Calls routines to get RI integrals and calculate total energies.
Definition mp2_gpw.F:14
mp2_gpw::mp2_gpw_main
subroutine, public mp2_gpw_main(qs_env, mp2_env, emp2, emp2_cou, emp2_ex, emp2_s, emp2_t, mos_mp2, para_env, unit_nr, calc_forces, calc_ex, do_ri_mp2, do_ri_rpa, do_ri_sos_laplace_mp2)
with a big bang to mp2
Definition mp2_gpw.F:130
mp2_gpw::grep_rows_in_subgroups
subroutine, public grep_rows_in_subgroups(para_env, para_env_sub, mo_coeff, gd_array, c)
...
Definition mp2_gpw.F:758
mp2_gpw::build_dbcsr_from_rows
subroutine, public build_dbcsr_from_rows(para_env_sub, mo_coeff_to_build, cread, mat_munu, gd_array, eps_filter)
Encapsulate the building of dbcsr_matrices mo_coeff_(v,o,all)
Definition mp2_gpw.F:886
mp2_gpw::create_mat_munu
subroutine, public create_mat_munu(mat_munu, qs_env, eps_grid, blacs_env_sub, do_ri_aux_basis, do_mixed_basis, group_size_prim, do_alloc_blocks_from_nbl, do_kpoints, sab_orb_sub, dbcsr_sym_type)
Encapsulate the building of dbcsr_matrix mat_munu.
Definition mp2_gpw.F:989
mp2_integrals
Routines to calculate and distribute 2c- and 3c- integrals for RI.
Definition mp2_integrals.F:14
mp2_integrals::mp2_ri_gpw_compute_in
subroutine, public mp2_ri_gpw_compute_in(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, para_env, para_env_sub, color_sub, cell, particle_set, atomic_kind_set, qs_kind_set, fm_matrix_pq, fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, fm_matrix_minv, fm_matrix_minv_vtrunc_minv, nmo, homo, mat_munu, sab_orb_sub, mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, mo_coeff_o_bse, mo_coeff_v_bse, eps_filter, unit_nr, mp2_memory, calc_pq_cond_num, calc_forces, blacs_env_sub, my_do_gw, do_bse, gd_b_all, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, gw_corr_lev_occ, gw_corr_lev_virt, bse_lev_virt, do_im_time, do_kpoints_cubic_rpa, kpoints, t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, ri_metric, gd_b_occ_bse, gd_b_virt_bse)
with ri mp2 gpw
Definition mp2_integrals.F:201
mp2_ri_gpw
Routines to calculate RI-GPW-MP2 energy using pw.
Definition mp2_ri_gpw.F:14
mp2_ri_gpw::mp2_ri_gpw_compute_en
subroutine, public mp2_ri_gpw_compute_en(emp2_cou, emp2_ex, emp2_s, emp2_t, bib_c, mp2_env, para_env, para_env_sub, color_sub, gd_array, gd_b_virtual, eigenval, nmo, homo, dimen_ri, unit_nr, calc_forces, calc_ex)
...
Definition mp2_ri_gpw.F:75
mp2_ri_grad
Routines to calculate gradients of RI-GPW-MP2 energy using pw.
Definition mp2_ri_grad.F:13
mp2_ri_grad::calc_ri_mp2_nonsep
subroutine, public calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, particle_set, atomic_kind_set, qs_kind_set, mo_coeff, dimen_ri, eigenval, my_group_l_start, my_group_l_end, my_group_l_size, sab_orb_sub, mat_munu, blacs_env_sub)
Calculate the non-separable part of the gradients and update the Lagrangian.
Definition mp2_ri_grad.F:115
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::get_particle_set
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)
Get the components of a particle set.
Definition particle_methods.F:98
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:520
qs_integral_utils
Some utility functions for the calculation of integrals.
Definition qs_integral_utils.F:14
qs_integral_utils::basis_set_list_setup
subroutine, public basis_set_list_setup(basis_set_list, basis_type, qs_kind_set)
Set up an easy accessible list of the basis sets for all kinds.
Definition qs_integral_utils.F:149
qs_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition qs_interactions.F:17
qs_interactions::init_interaction_radii
subroutine, public init_interaction_radii(qs_control, qs_kind_set)
Initialize all the atomic kind radii for a given threshold value.
Definition qs_interactions.F:75
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
qs_ks_types
Definition qs_ks_types.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::release_neighbor_list_sets
subroutine, public release_neighbor_list_sets(nlists)
releases an array of neighbor_list_sets
Definition qs_neighbor_list_types.F:1095
qs_neighbor_lists
Generate the atomic neighbor lists.
Definition qs_neighbor_lists.F:19
qs_neighbor_lists::atom2d_cleanup
subroutine, public atom2d_cleanup(atom2d)
free the internals of atom2d
Definition qs_neighbor_lists.F:131
qs_neighbor_lists::pair_radius_setup
subroutine, public pair_radius_setup(present_a, present_b, radius_a, radius_b, pair_radius, prmin)
...
Definition qs_neighbor_lists.F:1632
qs_neighbor_lists::build_neighbor_lists
subroutine, public build_neighbor_lists(ab_list, particle_set, atom, cell, pair_radius, subcells, mic, symmetric, molecular, subset_of_mol, current_subset, operator_type, nlname, atomb_to_keep)
Build simple pair neighbor lists.
Definition qs_neighbor_lists.F:1034
qs_neighbor_lists::atom2d_build
subroutine, public atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, molecule_set, molecule_only, particle_set)
Build some distribution structure of atoms, refactored from build_qs_neighbor_lists.
Definition qs_neighbor_lists.F:173
rpa_main
Routines to calculate RI-RPA energy.
Definition rpa_main.F:17
rpa_main::rpa_ri_compute_en
subroutine, public rpa_ri_compute_en(qs_env, erpa, mp2_env, bib_c, bib_c_gw, bib_c_bse_ij, bib_c_bse_ab, para_env, para_env_sub, color_sub, gd_array, gd_b_virtual, gd_b_all, gd_b_occ_bse, gd_b_virt_bse, mo_coeff, fm_matrix_pq, fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, fm_matrix_minv, fm_matrix_minv_vtrunc_minv, kpoints, eigenval, nmo, homo, dimen_ri, dimen_ri_red, gw_corr_lev_occ, gw_corr_lev_virt, bse_lev_virt, unit_nr, do_ri_sos_laplace_mp2, my_do_gw, do_im_time, do_bse, matrix_s, mat_munu, mat_p_global, t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, calc_forces)
...
Definition rpa_main.F:190
rpa_rse
Routines to compute singles correction to RPA (RSE)
Definition rpa_rse.F:14
rpa_rse::rse_energy
subroutine, public rse_energy(qs_env, mp2_env, para_env, dft_control, mo_coeff, homo, eigenval)
Single excitations energy corrections for RPA.
Definition rpa_rse.F:92
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:94
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:599
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:180
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:186
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
distribution_2d_types::distribution_2d_type
distributes pairs on a 2d grid of processors
Definition distribution_2d_types.F:62
group_dist_types::group_dist_d1_type
Definition group_dist_types.F:35
hfx_types::block_ind_type
Definition hfx_types.F:368
hfx_types::hfx_compression_type
Definition hfx_types.F:352
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161
molecule_types::molecule_type
Definition molecule_types.F:110
mp2_types::mp2_type
Definition mp2_types.F:345
mp2_types::three_dim_real_array
Definition mp2_types.F:87
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:219
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:136
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_neighbor_lists::local_atoms_type
Definition qs_neighbor_lists.F:104