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mp2_gpw.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 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! **************************************************************************************************
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 machine, ONLY: default_output_unit,&
62 m_flush
63 USE message_passing, ONLY: mp_para_env_release,&
64 mp_para_env_type
65 USE molecule_kind_types, ONLY: molecule_kind_type
66 USE molecule_types, ONLY: molecule_type
67 USE mp2_cphf, ONLY: solve_z_vector_eq
68 USE mp2_gpw_method, ONLY: mp2_gpw_compute
69 USE mp2_integrals, ONLY: mp2_ri_gpw_compute_in
70 USE mp2_ri_gpw, ONLY: mp2_ri_gpw_compute_en
71 USE mp2_ri_grad, ONLY: calc_ri_mp2_nonsep
72 USE mp2_types, ONLY: mp2_type,&
73 three_dim_real_array
74 USE particle_methods, ONLY: get_particle_set
75 USE particle_types, ONLY: particle_type
76 USE qs_environment_types, ONLY: get_qs_env,&
77 qs_environment_type
78 USE qs_integral_utils, ONLY: basis_set_list_setup
79 USE qs_interactions, ONLY: init_interaction_radii
80 USE qs_kind_types, ONLY: get_qs_kind,&
81 qs_kind_type
82 USE qs_ks_types, ONLY: qs_ks_env_type
83 USE qs_mo_types, ONLY: get_mo_set,&
84 mo_set_type
85 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
86 release_neighbor_list_sets
87 USE qs_neighbor_lists, ONLY: atom2d_build,&
88 atom2d_cleanup,&
89 build_neighbor_lists,&
90 local_atoms_type,&
91 pair_radius_setup
92 USE rpa_main, ONLY: rpa_ri_compute_en
93 USE rpa_rse, ONLY: rse_energy
94#include "./base/base_uses.f90"
95
96 IMPLICIT NONE
97
98 PRIVATE
99
100 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_gpw'
101
102 PUBLIC :: mp2_gpw_main, create_mat_munu, grep_rows_in_subgroups, build_dbcsr_from_rows
103
104CONTAINS
105
106! **************************************************************************************************
107!> \brief with a big bang to mp2
108!> \param qs_env ...
109!> \param mp2_env ...
110!> \param Emp2 ...
111!> \param Emp2_Cou ...
112!> \param Emp2_EX ...
113!> \param Emp2_S ...
114!> \param Emp2_T ...
115!> \param mos_mp2 ...
116!> \param para_env ...
117!> \param unit_nr ...
118!> \param calc_forces ...
119!> \param calc_ex ...
120!> \param do_ri_mp2 ...
121!> \param do_ri_rpa ...
122!> \param do_ri_sos_laplace_mp2 ...
123!> \author Mauro Del Ben and Joost VandeVondele
124! **************************************************************************************************
125 SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, &
126 mos_mp2, para_env, unit_nr, calc_forces, calc_ex, do_ri_mp2, do_ri_rpa, &
127 do_ri_sos_laplace_mp2)
128 TYPE(qs_environment_type), POINTER :: qs_env
129 TYPE(mp2_type) :: mp2_env
130 REAL(kind=dp), INTENT(OUT) :: emp2, emp2_cou, emp2_ex, emp2_s, emp2_t
131 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos_mp2
132 TYPE(mp_para_env_type), POINTER :: para_env
133 INTEGER, INTENT(IN) :: unit_nr
134 LOGICAL, INTENT(IN) :: calc_forces, calc_ex
135 LOGICAL, INTENT(IN), OPTIONAL :: do_ri_mp2, do_ri_rpa, &
136 do_ri_sos_laplace_mp2
137
138 CHARACTER(LEN=*), PARAMETER :: routinen = 'mp2_gpw_main'
139
140 INTEGER :: blacs_grid_layout, color_sub, dimen_ri, dimen_ri_red, eri_method, handle, ispin, &
141 local_unit_nr, my_group_l_end, my_group_l_size, my_group_l_start, nmo, nspins, &
142 potential_type, ri_metric_type
143 INTEGER, ALLOCATABLE, DIMENSION(:) :: bse_lev_virt, ends_array_mc, ends_array_mc_block, &
144 gw_corr_lev_occ, gw_corr_lev_virt, homo, starts_array_mc, starts_array_mc_block
145 INTEGER, DIMENSION(3) :: periodic
146 LOGICAL :: blacs_repeatable, do_bse, do_im_time, do_kpoints_cubic_rpa, my_do_gw, &
147 my_do_ri_mp2, my_do_ri_rpa, my_do_ri_sos_laplace_mp2
148 REAL(kind=dp) :: emp2_ab, emp2_bb, emp2_cou_bb, &
149 emp2_ex_bb, eps_gvg_rspace_old, &
150 eps_pgf_orb_old, eps_rho_rspace_old
151 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: eigenval
152 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
153 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
154 TYPE(block_ind_type), ALLOCATABLE, &
155 DIMENSION(:, :, :) :: t_3c_o_ind
156 TYPE(cell_type), POINTER :: cell
157 TYPE(cp_blacs_env_type), POINTER :: blacs_env_sub, blacs_env_sub_mat_munu
158 TYPE(cp_fm_type) :: fm_matrix_pq
159 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff
160 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, fm_matrix_minv, &
161 fm_matrix_minv_l_kpoints, &
162 fm_matrix_minv_vtrunc_minv
163 TYPE(cp_fm_type), POINTER :: mo_coeff_ptr
164 TYPE(cp_logger_type), POINTER :: logger, logger_sub
165 TYPE(dbcsr_p_type) :: mat_munu, mat_p_global
166 TYPE(dbcsr_p_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff_all, mo_coeff_gw, mo_coeff_o, &
167 mo_coeff_o_bse, mo_coeff_v, &
168 mo_coeff_v_bse
169 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
170 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp
171 TYPE(dbt_type) :: t_3c_m
172 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_o
173 TYPE(dft_control_type), POINTER :: dft_control
174 TYPE(group_dist_d1_type) :: gd_array, gd_b_all
175 TYPE(group_dist_d1_type), ALLOCATABLE, &
176 DIMENSION(:) :: gd_b_occ_bse, gd_b_virt_bse, gd_b_virtual
177 TYPE(hfx_compression_type), ALLOCATABLE, &
178 DIMENSION(:, :, :) :: t_3c_o_compressed
179 TYPE(kpoint_type), POINTER :: kpoints, kpoints_from_dft
180 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
181 TYPE(mp_para_env_type), POINTER :: para_env_sub
182 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
183 POINTER :: sab_orb_sub
184 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
185 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
186 TYPE(qs_ks_env_type), POINTER :: ks_env
187 TYPE(three_dim_real_array), ALLOCATABLE, &
188 DIMENSION(:) :: bib_c, bib_c_bse_ab, bib_c_bse_ij, &
189 bib_c_gw
190
191 CALL timeset(routinen, handle)
192
193 ! check if we want to do ri-mp2
194 my_do_ri_mp2 = .false.
195 IF (PRESENT(do_ri_mp2)) my_do_ri_mp2 = do_ri_mp2
196
197 ! check if we want to do ri-rpa
198 my_do_ri_rpa = .false.
199 IF (PRESENT(do_ri_rpa)) my_do_ri_rpa = do_ri_rpa
200
201 ! check if we want to do ri-sos-laplace-mp2
202 my_do_ri_sos_laplace_mp2 = .false.
203 IF (PRESENT(do_ri_sos_laplace_mp2)) my_do_ri_sos_laplace_mp2 = do_ri_sos_laplace_mp2
204
205 ! GW and SOS-MP2 cannot be used together
206 IF (my_do_ri_sos_laplace_mp2) THEN
207 cpassert(.NOT. mp2_env%ri_rpa%do_ri_g0w0)
208 END IF
209
210 ! check if we want to do imaginary time
211 do_im_time = mp2_env%do_im_time
212 do_bse = qs_env%mp2_env%bse%do_bse
213 do_kpoints_cubic_rpa = qs_env%mp2_env%ri_rpa_im_time%do_im_time_kpoints
214
215 IF (do_kpoints_cubic_rpa .AND. mp2_env%ri_rpa%do_ri_g0w0) THEN
216 cpabort("Full RPA k-points (DO_KPOINTS in LOW_SCALING section) not implemented with GW")
217 END IF
218
219 ! Get the number of spins
220 nspins = SIZE(mos_mp2)
221
222 ! ... setup needed to be able to qs_integrate in a subgroup.
223 IF (do_kpoints_cubic_rpa) THEN
224 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, kpoints=kpoints_from_dft)
225 mos(1:nspins) => kpoints_from_dft%kp_env(1)%kpoint_env%mos(1:nspins, 1)
226 ELSE
227 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, mos=mos)
228 END IF
229 CALL get_mo_set(mo_set=mos_mp2(1), nmo=nmo)
230 ALLOCATE (homo(nspins), eigenval(nmo, nspins), mo_coeff(nspins))
231 DO ispin = 1, nspins
232 CALL get_mo_set(mo_set=mos_mp2(ispin), &
233 eigenvalues=mo_eigenvalues, homo=homo(ispin), &
234 mo_coeff=mo_coeff_ptr)
235 mo_coeff(ispin) = mo_coeff_ptr
236 eigenval(:, ispin) = mo_eigenvalues(1:nmo)
237 END DO
238
239 ! a para_env
240 color_sub = para_env%mepos/mp2_env%mp2_num_proc
241 ALLOCATE (para_env_sub)
242 CALL para_env_sub%from_split(para_env, color_sub)
243
244 ! each of the sub groups might need to generate output
245 logger => cp_get_default_logger()
246 IF (para_env%is_source()) THEN
247 local_unit_nr = cp_logger_get_default_unit_nr(logger, local=.false.)
248 ELSE
249 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 matrix_s_kp=matrix_s_kp)
261
262 CALL get_cell(cell=cell, periodic=periodic)
263
264 IF (do_im_time) THEN
265 IF (mp2_env%ri_metric%potential_type == ri_default) THEN
266 IF (sum(periodic) == 1 .OR. sum(periodic) == 3) THEN
267 mp2_env%ri_metric%potential_type = do_potential_id
268 ELSE
269 mp2_env%ri_metric%potential_type = do_potential_truncated
270 END IF
271 END IF
272
273 END IF
274
275 IF (mp2_env%ri_metric%potential_type == ri_default) THEN
276 mp2_env%ri_metric%potential_type = do_potential_coulomb
277 END IF
278
279 IF (mp2_env%eri_method == eri_default) THEN
280 IF (sum(periodic) > 0) mp2_env%eri_method = do_eri_gpw
281 IF (sum(periodic) == 0) mp2_env%eri_method = do_eri_os
282 IF (sum(mp2_env%ri_rpa_im_time%kp_grid) > 0) mp2_env%eri_method = do_eri_os
283 IF (mp2_env%method == mp2_method_gpw) mp2_env%eri_method = do_eri_gpw
284 IF (mp2_env%method == ri_mp2_method_gpw) mp2_env%eri_method = do_eri_gpw
285 IF (mp2_env%ri_rpa_im_time%do_im_time_kpoints) mp2_env%eri_method = do_eri_os
286 IF (calc_forces .AND. mp2_env%eri_method == do_eri_os) mp2_env%eri_method = do_eri_gpw
287 END IF
288 eri_method = mp2_env%eri_method
289
290 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 "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 "GPW_INFO| Relative density cutoff [a.u.]:", mp2_env%mp2_gpw%relative_cutoff*0.5_dp
295 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 IF (.NOT. (mp2_env%ri_g0w0%print_local_bandgap .OR. mp2_env%bse%do_nto_analysis)) THEN
300 ! a logger
301 NULLIFY (logger_sub)
302 CALL cp_logger_create(logger_sub, para_env=para_env_sub, &
303 default_global_unit_nr=local_unit_nr, &
304 close_global_unit_on_dealloc=.false.)
305 CALL cp_logger_set(logger_sub, local_filename="MP2_localLog")
306 ! set to a custom print level (we could also have a different print level for para_env%source)
307 logger_sub%iter_info%print_level = mp2_env%mp2_gpw%print_level
308 CALL cp_add_default_logger(logger_sub)
309 END IF
310
311 ! a blacs_env (ignore the globenv stored defaults for now)
312 blacs_grid_layout = blacs_grid_square
313 blacs_repeatable = .true.
314 NULLIFY (blacs_env_sub)
315 CALL cp_blacs_env_create(blacs_env_sub, para_env_sub, &
316 blacs_grid_layout, &
317 blacs_repeatable)
318
319 blacs_env_sub_mat_munu => blacs_env_sub
320
321 matrix_s(1:1) => matrix_s_kp(1:1, 1)
322
323 CALL get_eps_old(dft_control, eps_pgf_orb_old, eps_rho_rspace_old, eps_gvg_rspace_old)
324
325 CALL create_mat_munu(mat_munu, qs_env, mp2_env%mp2_gpw%eps_grid, &
326 blacs_env_sub_mat_munu, do_alloc_blocks_from_nbl=.NOT. do_im_time, sab_orb_sub=sab_orb_sub, &
327 do_kpoints=mp2_env%ri_rpa_im_time%do_im_time_kpoints, &
328 dbcsr_sym_type=dbcsr_type_symmetric)
329
330 ! which RI metric we want to have
331 ri_metric_type = mp2_env%ri_metric%potential_type
332
333 ! which interaction potential
334 potential_type = mp2_env%potential_parameter%potential_type
335
336 ! check if we want to do ri-g0w0 on top of ri-rpa
337 my_do_gw = mp2_env%ri_rpa%do_ri_g0w0
338 ALLOCATE (gw_corr_lev_occ(nspins), gw_corr_lev_virt(nspins), bse_lev_virt(nspins))
339 gw_corr_lev_occ(1) = mp2_env%ri_g0w0%corr_mos_occ
340 gw_corr_lev_virt(1) = mp2_env%ri_g0w0%corr_mos_virt
341 IF (nspins == 2) THEN
342 gw_corr_lev_occ(2) = mp2_env%ri_g0w0%corr_mos_occ_beta
343 gw_corr_lev_virt(2) = mp2_env%ri_g0w0%corr_mos_virt_beta
344 END IF
345
346 IF (do_bse) THEN
347 !Keep default behavior for occupied
348 ! We do not implement an explicit bse_lev_occ here, because the small number of occupied levels
349 ! does not critically influence the memory
350 ! bse_lev_virt is per-spin (= the per-spin GW-corrected virtual count): the (ab|K) block is sized per spin
351 bse_lev_virt(:) = gw_corr_lev_virt(:)
352 END IF
353
354 ! After the components are inside of the routines, we can move this line insight the branch
355 ALLOCATE (mo_coeff_o(nspins), mo_coeff_v(nspins), mo_coeff_all(nspins), mo_coeff_gw(nspins))
356
357 ! Always allocate for usage in call of replicate_mat_to_subgroup
358 ALLOCATE (mo_coeff_o_bse(nspins), mo_coeff_v_bse(nspins))
359
360 ! for imag. time, we do not need this
361 IF (.NOT. do_im_time) THEN
362
363 ! new routine: replicate a full matrix from one para_env to a smaller one
364 ! keeping the memory usage as small as possible in this case the
365 ! output the two part of the C matrix (virtual, occupied)
366 DO ispin = 1, nspins
367
368 CALL replicate_mat_to_subgroup(para_env, para_env_sub, mo_coeff(ispin), homo(ispin), mat_munu%matrix, &
369 mo_coeff_o(ispin)%matrix, mo_coeff_v(ispin)%matrix, &
370 mo_coeff_all(ispin)%matrix, mo_coeff_gw(ispin)%matrix, &
371 my_do_gw, gw_corr_lev_occ(ispin), gw_corr_lev_virt(ispin), do_bse, &
372 bse_lev_virt(ispin), mo_coeff_o_bse(ispin)%matrix, mo_coeff_v_bse(ispin)%matrix, &
373 mp2_env%mp2_gpw%eps_filter)
374
375 END DO
376
377 END IF
378
379 ! now we're kind of ready to go....
380 emp2_s = 0.0_dp
381 emp2_t = 0.0_dp
382 IF (my_do_ri_mp2 .OR. my_do_ri_rpa .OR. my_do_ri_sos_laplace_mp2) THEN
383 ! RI-GPW integrals (same stuff for both RPA and MP2)
384 IF (nspins == 2) THEN
385 ! open shell case (RI) here the (ia|K) integrals are computed for both the alpha and beta components
386 CALL mp2_ri_gpw_compute_in( &
387 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, &
388 para_env, para_env_sub, color_sub, cell, particle_set, &
389 atomic_kind_set, qs_kind_set, fm_matrix_pq, fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, &
390 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, nmo, homo, mat_munu, sab_orb_sub, &
391 mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, mo_coeff_o_bse, mo_coeff_v_bse, &
392 mp2_env%mp2_gpw%eps_filter, unit_nr, &
393 mp2_env%mp2_memory, mp2_env%calc_PQ_cond_num, calc_forces, blacs_env_sub, my_do_gw .AND. .NOT. do_im_time, &
394 do_bse, gd_b_all, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, &
395 gw_corr_lev_occ(1), gw_corr_lev_virt(1), &
396 bse_lev_virt, &
397 do_im_time, do_kpoints_cubic_rpa, kpoints, &
398 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
399 mp2_env%ri_metric, &
400 gd_b_occ_bse, gd_b_virt_bse)
401 ELSE
402 ! closed shell case (RI)
403 CALL mp2_ri_gpw_compute_in(bib_c, bib_c_gw, bib_c_bse_ij, bib_c_bse_ab, gd_array, gd_b_virtual, &
404 dimen_ri, dimen_ri_red, qs_env, para_env, para_env_sub, &
405 color_sub, cell, particle_set, &
406 atomic_kind_set, qs_kind_set, fm_matrix_pq, &
407 fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, &
408 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, nmo, homo, &
409 mat_munu, sab_orb_sub, &
410 mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, mo_coeff_o_bse, mo_coeff_v_bse, &
411 mp2_env%mp2_gpw%eps_filter, unit_nr, &
412 mp2_env%mp2_memory, mp2_env%calc_PQ_cond_num, calc_forces, &
413 blacs_env_sub, my_do_gw .AND. .NOT. do_im_time, do_bse, gd_b_all, &
414 starts_array_mc, ends_array_mc, &
415 starts_array_mc_block, ends_array_mc_block, &
416 gw_corr_lev_occ(1), gw_corr_lev_virt(1), &
417 bse_lev_virt, &
418 do_im_time, do_kpoints_cubic_rpa, kpoints, &
419 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
420 mp2_env%ri_metric, gd_b_occ_bse, gd_b_virt_bse)
421 END IF
422
423 ELSE
424 ! Canonical MP2-GPW
425 IF (nspins == 2) THEN
426 ! alpha-alpha and alpha-beta components
427 IF (unit_nr > 0) WRITE (unit_nr, *)
428 IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Alpha (ia|'
429 CALL mp2_gpw_compute( &
430 emp2, emp2_cou, emp2_ex, qs_env, para_env, para_env_sub, color_sub, &
431 cell, particle_set, &
432 atomic_kind_set, qs_kind_set, eigenval, nmo, homo, mat_munu, &
433 sab_orb_sub, mo_coeff_o, mo_coeff_v, mp2_env%mp2_gpw%eps_filter, unit_nr, &
434 mp2_env%mp2_memory, calc_ex, blacs_env_sub, emp2_ab)
435
436 ! beta-beta component
437 IF (unit_nr > 0) WRITE (unit_nr, *)
438 IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Beta (ia|'
439 CALL mp2_gpw_compute( &
440 emp2_bb, emp2_cou_bb, emp2_ex_bb, qs_env, para_env, para_env_sub, color_sub, cell, particle_set, &
441 atomic_kind_set, qs_kind_set, eigenval(:, 2:2), nmo, homo(2:2), mat_munu, &
442 sab_orb_sub, mo_coeff_o(2:2), mo_coeff_v(2:2), mp2_env%mp2_gpw%eps_filter, unit_nr, &
443 mp2_env%mp2_memory, calc_ex, blacs_env_sub)
444
445 ! make order on the MP2 energy contributions
446 emp2_cou = emp2_cou*0.25_dp
447 emp2_ex = emp2_ex*0.5_dp
448
449 emp2_cou_bb = emp2_cou_bb*0.25_dp
450 emp2_ex_bb = emp2_ex_bb*0.5_dp
451
452 emp2_s = emp2_ab
453 emp2_t = emp2_cou + emp2_cou_bb + emp2_ex + emp2_ex_bb
454
455 emp2_cou = emp2_cou + emp2_cou_bb + emp2_ab
456 emp2_ex = emp2_ex + emp2_ex_bb
457 emp2 = emp2_ex + emp2_cou
458
459 ELSE
460 ! closed shell case
461 CALL mp2_gpw_compute( &
462 emp2, emp2_cou, emp2_ex, qs_env, para_env, para_env_sub, color_sub, cell, particle_set, &
463 atomic_kind_set, qs_kind_set, eigenval(:, 1:1), nmo, homo(1:1), mat_munu, &
464 sab_orb_sub, mo_coeff_o(1:1), mo_coeff_v(1:1), mp2_env%mp2_gpw%eps_filter, unit_nr, &
465 mp2_env%mp2_memory, calc_ex, blacs_env_sub)
466 END IF
467 END IF
468
469 ! Free possibly large buffers allocated by dbcsr on the GPU,
470 ! large hybrid dgemm/pdgemm's coming later will need the space.
471 CALL dbcsr_clear_mempools()
472
473 IF (calc_forces .AND. .NOT. do_im_time) THEN
474 ! make a copy of mo_coeff_o and mo_coeff_v
475 ALLOCATE (mp2_env%ri_grad%mo_coeff_o(nspins), mp2_env%ri_grad%mo_coeff_v(nspins))
476 DO ispin = 1, nspins
477 NULLIFY (mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
478 CALL dbcsr_init_p(mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
479 CALL dbcsr_copy(mp2_env%ri_grad%mo_coeff_o(ispin)%matrix, mo_coeff_o(ispin)%matrix, &
480 name="mo_coeff_o"//cp_to_string(ispin))
481 NULLIFY (mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
482 CALL dbcsr_init_p(mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
483 CALL dbcsr_copy(mp2_env%ri_grad%mo_coeff_v(ispin)%matrix, mo_coeff_v(ispin)%matrix, &
484 name="mo_coeff_v"//cp_to_string(ispin))
485 END DO
486 CALL get_group_dist(gd_array, color_sub, my_group_l_start, my_group_l_end, my_group_l_size)
487 END IF
488 ! Copy mo coeffs for RPA exchange correction
489 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) THEN
490 ALLOCATE (mp2_env%ri_rpa%mo_coeff_o(nspins), mp2_env%ri_rpa%mo_coeff_v(nspins))
491 DO ispin = 1, nspins
492 CALL dbcsr_copy(mp2_env%ri_rpa%mo_coeff_o(ispin), mo_coeff_o(ispin)%matrix, name="mo_coeff_o")
493 CALL dbcsr_copy(mp2_env%ri_rpa%mo_coeff_v(ispin), mo_coeff_v(ispin)%matrix, name="mo_coeff_v")
494 END DO
495 END IF
496
497 IF (.NOT. do_im_time) THEN
498
499 DO ispin = 1, nspins
500 CALL dbcsr_release(mo_coeff_o(ispin)%matrix)
501 DEALLOCATE (mo_coeff_o(ispin)%matrix)
502 CALL dbcsr_release(mo_coeff_v(ispin)%matrix)
503 DEALLOCATE (mo_coeff_v(ispin)%matrix)
504 IF (my_do_gw) THEN
505 CALL dbcsr_release(mo_coeff_all(ispin)%matrix)
506 DEALLOCATE (mo_coeff_all(ispin)%matrix)
507 END IF
508 END DO
509 DEALLOCATE (mo_coeff_o, mo_coeff_v)
510 IF (my_do_gw) DEALLOCATE (mo_coeff_all)
511
512 END IF
513 IF (do_bse) THEN
514 DO ispin = 1, nspins
515 CALL dbcsr_release(mo_coeff_o_bse(ispin)%matrix)
516 CALL dbcsr_release(mo_coeff_v_bse(ispin)%matrix)
517 DEALLOCATE (mo_coeff_o_bse(ispin)%matrix)
518 DEALLOCATE (mo_coeff_v_bse(ispin)%matrix)
519 END DO
520 END IF
521 DEALLOCATE (mo_coeff_o_bse, mo_coeff_v_bse)
522
523 ! Release some memory for RPA exchange correction
524 IF (calc_forces .AND. do_im_time .OR. &
525 (.NOT. calc_forces .AND. mp2_env%ri_rpa%exchange_correction == rpa_exchange_none)) THEN
526
527 CALL dbcsr_release(mat_munu%matrix)
528 DEALLOCATE (mat_munu%matrix)
529
530 CALL release_neighbor_list_sets(sab_orb_sub)
531
532 END IF
533
534 ! decide if to do RI-RPA or RI-MP2
535 IF (my_do_ri_rpa .OR. my_do_ri_sos_laplace_mp2) THEN
536
537 IF (do_im_time) CALL create_matrix_p(mat_p_global, qs_env, mp2_env, para_env)
538
539 IF (.NOT. ALLOCATED(bib_c)) ALLOCATE (bib_c(nspins))
540 IF (.NOT. ALLOCATED(bib_c_gw)) ALLOCATE (bib_c_gw(nspins))
541 IF (.NOT. ALLOCATED(gd_b_virtual)) ALLOCATE (gd_b_virtual(nspins))
542
543 ! RI-RPA
544 CALL rpa_ri_compute_en(qs_env, emp2, mp2_env, bib_c, bib_c_gw, bib_c_bse_ij, bib_c_bse_ab, &
545 para_env, para_env_sub, color_sub, &
546 gd_array, gd_b_virtual, gd_b_all, gd_b_occ_bse, gd_b_virt_bse, &
547 mo_coeff, fm_matrix_pq, fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, &
548 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, kpoints, &
549 eigenval, nmo, homo, dimen_ri, dimen_ri_red, gw_corr_lev_occ, gw_corr_lev_virt, &
550 bse_lev_virt, &
551 unit_nr, my_do_ri_sos_laplace_mp2, my_do_gw, do_im_time, do_bse, matrix_s, &
552 mat_munu, mat_p_global, t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
553 starts_array_mc, ends_array_mc, &
554 starts_array_mc_block, ends_array_mc_block, calc_forces)
555
556 IF (mp2_env%ri_rpa%do_rse) THEN
557 CALL rse_energy(qs_env, mp2_env, para_env, dft_control, mo_coeff, homo, eigenval)
558 END IF
559
560 IF (do_im_time) THEN
561 IF (ASSOCIATED(mat_p_global%matrix)) THEN
562 CALL dbcsr_release(mat_p_global%matrix)
563 DEALLOCATE (mat_p_global%matrix)
564 END IF
565
566 IF (calc_forces) CALL cp_fm_release(fm_matrix_pq)
567 END IF
568
569 ! Release some memory for RPA exchange correction
570 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) THEN
571
572 CALL dbcsr_release(mat_munu%matrix)
573 DEALLOCATE (mat_munu%matrix)
574
575 CALL release_neighbor_list_sets(sab_orb_sub)
576
577 END IF
578
579 ELSE
580 IF (my_do_ri_mp2) THEN
581 emp2 = 0.0_dp
582 emp2_cou = 0.0_dp
583 emp2_ex = 0.0_dp
584
585 ! RI-MP2-GPW compute energy
586 CALL mp2_ri_gpw_compute_en( &
587 emp2_cou, emp2_ex, emp2_s, emp2_t, bib_c, mp2_env, para_env, para_env_sub, color_sub, &
588 gd_array, gd_b_virtual, &
589 eigenval, nmo, homo, dimen_ri_red, unit_nr, calc_forces, calc_ex)
590
591 END IF
592 END IF
593
594 ! if we need forces time to calculate the MP2 non-separable contribution
595 ! and start computing the Lagrangian
596 IF (calc_forces .AND. .NOT. do_im_time) THEN
597
598 CALL calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, &
599 particle_set, atomic_kind_set, qs_kind_set, &
600 mo_coeff, dimen_ri, eigenval, &
601 my_group_l_start, my_group_l_end, my_group_l_size, &
602 sab_orb_sub, mat_munu, blacs_env_sub)
603
604 DO ispin = 1, nspins
605 CALL dbcsr_release(mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
606 DEALLOCATE (mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
607
608 CALL dbcsr_release(mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
609 DEALLOCATE (mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
610 END DO
611 DEALLOCATE (mp2_env%ri_grad%mo_coeff_o, mp2_env%ri_grad%mo_coeff_v)
612
613 CALL dbcsr_release(mat_munu%matrix)
614 DEALLOCATE (mat_munu%matrix)
615
616 CALL release_neighbor_list_sets(sab_orb_sub)
617
618 END IF
619
620 !XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXx
621 ! moved from above
622 IF (my_do_gw .AND. .NOT. do_im_time) THEN
623 DO ispin = 1, nspins
624 CALL dbcsr_release(mo_coeff_gw(ispin)%matrix)
625 DEALLOCATE (mo_coeff_gw(ispin)%matrix)
626 END DO
627 DEALLOCATE (mo_coeff_gw)
628 END IF
629
630 ! re-init the radii to be able to generate pair lists with MP2-appropriate screening
631 dft_control%qs_control%eps_pgf_orb = eps_pgf_orb_old
632 dft_control%qs_control%eps_rho_rspace = eps_rho_rspace_old
633 dft_control%qs_control%eps_gvg_rspace = eps_gvg_rspace_old
634 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
635
636 CALL cp_blacs_env_release(blacs_env_sub)
637
638 IF (.NOT. (mp2_env%ri_g0w0%print_local_bandgap .OR. mp2_env%bse%do_nto_analysis)) THEN
639 CALL cp_rm_default_logger()
640 CALL cp_logger_release(logger_sub)
641 END IF
642
643 CALL mp_para_env_release(para_env_sub)
644
645 ! finally solve the z-vector equation if forces are required
646 IF (calc_forces .AND. .NOT. do_im_time) THEN
647 CALL solve_z_vector_eq(qs_env, mp2_env, para_env, dft_control, &
648 mo_coeff, homo, eigenval, unit_nr)
649 END IF
650
651 DEALLOCATE (eigenval, mo_coeff)
652
653 CALL timestop(handle)
654
655 END SUBROUTINE mp2_gpw_main
656
657! **************************************************************************************************
658!> \brief ...
659!> \param para_env ...
660!> \param para_env_sub ...
661!> \param mo_coeff ...
662!> \param homo ...
663!> \param mat_munu ...
664!> \param mo_coeff_o ...
665!> \param mo_coeff_v ...
666!> \param mo_coeff_all ...
667!> \param mo_coeff_gw ...
668!> \param my_do_gw ...
669!> \param gw_corr_lev_occ ...
670!> \param gw_corr_lev_virt ...
671!> \param my_do_bse ...
672!> \param bse_lev_virt ...
673!> \param mo_coeff_o_bse ...
674!> \param mo_coeff_v_bse ...
675!> \param eps_filter ...
676! **************************************************************************************************
677 SUBROUTINE replicate_mat_to_subgroup(para_env, para_env_sub, mo_coeff, homo, mat_munu, &
678 mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, my_do_gw, &
679 gw_corr_lev_occ, gw_corr_lev_virt, my_do_bse, &
680 bse_lev_virt, mo_coeff_o_bse, mo_coeff_v_bse, eps_filter)
681 TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_sub
682 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
683 INTEGER, INTENT(IN) :: homo
684 TYPE(dbcsr_type), INTENT(INOUT) :: mat_munu
685 TYPE(dbcsr_type), POINTER :: mo_coeff_o, mo_coeff_v, mo_coeff_all, &
686 mo_coeff_gw
687 LOGICAL, INTENT(IN) :: my_do_gw
688 INTEGER, INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt
689 LOGICAL, INTENT(IN) :: my_do_bse
690 INTEGER, INTENT(IN) :: bse_lev_virt
691 TYPE(dbcsr_type), POINTER :: mo_coeff_o_bse, mo_coeff_v_bse
692 REAL(kind=dp), INTENT(IN) :: eps_filter
693
694 CHARACTER(LEN=*), PARAMETER :: routinen = 'replicate_mat_to_subgroup'
695
696 INTEGER :: handle
697 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: c
698 TYPE(group_dist_d1_type) :: gd_array
699
700 CALL timeset(routinen, handle)
701
702 CALL grep_rows_in_subgroups(para_env, para_env_sub, mo_coeff, gd_array, c)
703
704 ! create and fill mo_coeff_o, mo_coeff_v and mo_coeff_all
705 ALLOCATE (mo_coeff_o)
706 CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_o, c(:, 1:homo), &
707 mat_munu, gd_array, eps_filter)
708
709 ALLOCATE (mo_coeff_v)
710 CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_v, c(:, homo + 1:), &
711 mat_munu, gd_array, eps_filter)
712
713 IF (my_do_gw) THEN
714 ALLOCATE (mo_coeff_gw)
715 CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_gw, c(:, homo - gw_corr_lev_occ + 1:homo + gw_corr_lev_virt), &
716 mat_munu, gd_array, eps_filter)
717
718 ! all levels
719 ALLOCATE (mo_coeff_all)
720 CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_all, c, &
721 mat_munu, gd_array, eps_filter)
722
723 END IF
724
725 IF (my_do_bse) THEN
726
727 ALLOCATE (mo_coeff_o_bse)
728 CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_o_bse, c(:, 1:homo), &
729 mat_munu, gd_array, eps_filter)
730
731 ALLOCATE (mo_coeff_v_bse)
732 CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_v_bse, c(:, homo + 1:homo + bse_lev_virt), &
733 mat_munu, gd_array, eps_filter)
734
735 END IF
736 DEALLOCATE (c)
737 CALL release_group_dist(gd_array)
738
739 CALL timestop(handle)
740
741 END SUBROUTINE replicate_mat_to_subgroup
742
743! **************************************************************************************************
744!> \brief ...
745!> \param para_env ...
746!> \param para_env_sub ...
747!> \param mo_coeff ...
748!> \param gd_array ...
749!> \param C ...
750! **************************************************************************************************
751 SUBROUTINE grep_rows_in_subgroups(para_env, para_env_sub, mo_coeff, gd_array, C)
752 TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_sub
753 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
754 TYPE(group_dist_d1_type), INTENT(OUT) :: gd_array
755 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
756 INTENT(OUT) :: c
757
758 CHARACTER(LEN=*), PARAMETER :: routinen = 'grep_rows_in_subgroups'
759
760 INTEGER :: handle, i_global, iib, j_global, jjb, max_row_col_local, my_mu_end, my_mu_size, &
761 my_mu_start, ncol_global, ncol_local, ncol_rec, nrow_global, nrow_local, nrow_rec, &
762 proc_receive_static, proc_send_static, proc_shift
763 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: local_col_row_info, rec_col_row_info
764 INTEGER, DIMENSION(:), POINTER :: col_indices, col_indices_rec, &
765 row_indices, row_indices_rec
766 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: local_c, rec_c
767 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
768 POINTER :: local_c_internal
769
770 CALL timeset(routinen, handle)
771
772 CALL cp_fm_get_info(matrix=mo_coeff, &
773 ncol_global=ncol_global, &
774 nrow_global=nrow_global, &
775 nrow_local=nrow_local, &
776 ncol_local=ncol_local, &
777 row_indices=row_indices, &
778 col_indices=col_indices, &
779 local_data=local_c_internal)
780
781 CALL create_group_dist(gd_array, para_env_sub%num_pe, nrow_global)
782 CALL get_group_dist(gd_array, para_env_sub%mepos, my_mu_start, my_mu_end, my_mu_size)
783
784 ! local storage for the C matrix
785 ALLOCATE (c(my_mu_size, ncol_global))
786 c = 0.0_dp
787
788 ALLOCATE (local_c(nrow_local, ncol_local))
789 local_c(:, :) = local_c_internal(1:nrow_local, 1:ncol_local)
790 NULLIFY (local_c_internal)
791
792 max_row_col_local = max(nrow_local, ncol_local)
793 CALL para_env%max(max_row_col_local)
794
795 ALLOCATE (local_col_row_info(0:max_row_col_local, 2))
796 local_col_row_info = 0
797 ! 0,1 nrows
798 local_col_row_info(0, 1) = nrow_local
799 local_col_row_info(1:nrow_local, 1) = row_indices(1:nrow_local)
800 ! 0,2 ncols
801 local_col_row_info(0, 2) = ncol_local
802 local_col_row_info(1:ncol_local, 2) = col_indices(1:ncol_local)
803
804 ALLOCATE (rec_col_row_info(0:max_row_col_local, 2))
805
806 ! accumulate data on C buffer starting from myself
807 DO iib = 1, nrow_local
808 i_global = row_indices(iib)
809 IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN
810 DO jjb = 1, ncol_local
811 j_global = col_indices(jjb)
812 c(i_global - my_mu_start + 1, j_global) = local_c(iib, jjb)
813 END DO
814 END IF
815 END DO
816
817 ! start ring communication for collecting the data from the other
818 proc_send_static = modulo(para_env%mepos + 1, para_env%num_pe)
819 proc_receive_static = modulo(para_env%mepos - 1, para_env%num_pe)
820 DO proc_shift = 1, para_env%num_pe - 1
821 ! first exchange information on the local data
822 rec_col_row_info = 0
823 CALL para_env%sendrecv(local_col_row_info, proc_send_static, rec_col_row_info, proc_receive_static)
824 nrow_rec = rec_col_row_info(0, 1)
825 ncol_rec = rec_col_row_info(0, 2)
826
827 ALLOCATE (row_indices_rec(nrow_rec))
828 row_indices_rec = rec_col_row_info(1:nrow_rec, 1)
829
830 ALLOCATE (col_indices_rec(ncol_rec))
831 col_indices_rec = rec_col_row_info(1:ncol_rec, 2)
832
833 ALLOCATE (rec_c(nrow_rec, ncol_rec))
834 rec_c = 0.0_dp
835
836 ! then send and receive the real data
837 CALL para_env%sendrecv(local_c, proc_send_static, rec_c, proc_receive_static)
838
839 ! accumulate the received data on C buffer
840 DO iib = 1, nrow_rec
841 i_global = row_indices_rec(iib)
842 IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN
843 DO jjb = 1, ncol_rec
844 j_global = col_indices_rec(jjb)
845 c(i_global - my_mu_start + 1, j_global) = rec_c(iib, jjb)
846 END DO
847 END IF
848 END DO
849
850 local_col_row_info(:, :) = rec_col_row_info
851 DEALLOCATE (local_c)
852 ALLOCATE (local_c(nrow_rec, ncol_rec))
853 local_c(:, :) = rec_c
854
855 DEALLOCATE (col_indices_rec)
856 DEALLOCATE (row_indices_rec)
857 DEALLOCATE (rec_c)
858 END DO
859
860 DEALLOCATE (local_c)
861 DEALLOCATE (local_col_row_info)
862 DEALLOCATE (rec_col_row_info)
863
864 CALL timestop(handle)
865
866 END SUBROUTINE grep_rows_in_subgroups
867
868! **************************************************************************************************
869!> \brief Encapsulate the building of dbcsr_matrices mo_coeff_(v,o,all)
870!> \param para_env_sub ...
871!> \param mo_coeff_to_build ...
872!> \param Cread ...
873!> \param mat_munu ...
874!> \param gd_array ...
875!> \param eps_filter ...
876!> \author Jan Wilhelm, Code by Mauro Del Ben
877! **************************************************************************************************
878 SUBROUTINE build_dbcsr_from_rows(para_env_sub, mo_coeff_to_build, Cread, &
879 mat_munu, gd_array, eps_filter)
880 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
881 TYPE(dbcsr_type) :: mo_coeff_to_build
882 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: cread
883 TYPE(dbcsr_type), INTENT(INOUT) :: mat_munu
884 TYPE(group_dist_d1_type), INTENT(IN) :: gd_array
885 REAL(kind=dp), INTENT(IN) :: eps_filter
886
887 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_dbcsr_from_rows'
888
889 INTEGER :: col, col_offset, col_size, handle, i, i_global, j, j_global, my_mu_end, &
890 my_mu_start, ncol_global, proc_receive, proc_send, proc_shift, rec_mu_end, rec_mu_size, &
891 rec_mu_start, row, row_offset, row_size
892 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: rec_c
893 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block
894 TYPE(dbcsr_iterator_type) :: iter
895
896 CALL timeset(routinen, handle)
897
898 ncol_global = SIZE(cread, 2)
899
900 CALL get_group_dist(gd_array, para_env_sub%mepos, my_mu_start, my_mu_end)
901
902 CALL cp_dbcsr_m_by_n_from_row_template(mo_coeff_to_build, template=mat_munu, n=ncol_global, &
903 sym=dbcsr_type_no_symmetry)
904 CALL dbcsr_reserve_all_blocks(mo_coeff_to_build)
905
906 ! accumulate data on mo_coeff_to_build starting from myself
907 CALL dbcsr_iterator_start(iter, mo_coeff_to_build)
908 DO WHILE (dbcsr_iterator_blocks_left(iter))
909 CALL dbcsr_iterator_next_block(iter, row, col, data_block, &
910 row_size=row_size, col_size=col_size, &
911 row_offset=row_offset, col_offset=col_offset)
912 DO i = 1, row_size
913 i_global = row_offset + i - 1
914 IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN
915 DO j = 1, col_size
916 j_global = col_offset + j - 1
917 data_block(i, j) = cread(i_global - my_mu_start + 1, col_offset + j - 1)
918 END DO
919 END IF
920 END DO
921 END DO
922 CALL dbcsr_iterator_stop(iter)
923
924 ! start ring communication in the subgroup for collecting the data from the other
925 ! proc (occupied)
926 DO proc_shift = 1, para_env_sub%num_pe - 1
927 proc_send = modulo(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
928 proc_receive = modulo(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
929
930 CALL get_group_dist(gd_array, proc_receive, rec_mu_start, rec_mu_end, rec_mu_size)
931
932 ALLOCATE (rec_c(rec_mu_size, ncol_global))
933 rec_c = 0.0_dp
934
935 ! then send and receive the real data
936 CALL para_env_sub%sendrecv(cread, proc_send, rec_c, proc_receive)
937
938 ! accumulate data on mo_coeff_to_build the data received from proc_rec
939 CALL dbcsr_iterator_start(iter, mo_coeff_to_build)
940 DO WHILE (dbcsr_iterator_blocks_left(iter))
941 CALL dbcsr_iterator_next_block(iter, row, col, data_block, &
942 row_size=row_size, col_size=col_size, &
943 row_offset=row_offset, col_offset=col_offset)
944 DO i = 1, row_size
945 i_global = row_offset + i - 1
946 IF (i_global >= rec_mu_start .AND. i_global <= rec_mu_end) THEN
947 DO j = 1, col_size
948 j_global = col_offset + j - 1
949 data_block(i, j) = rec_c(i_global - rec_mu_start + 1, col_offset + j - 1)
950 END DO
951 END IF
952 END DO
953 END DO
954 CALL dbcsr_iterator_stop(iter)
955
956 DEALLOCATE (rec_c)
957
958 END DO
959 CALL dbcsr_filter(mo_coeff_to_build, eps_filter)
960
961 CALL timestop(handle)
962
963 END SUBROUTINE build_dbcsr_from_rows
964
965! **************************************************************************************************
966!> \brief Encapsulate the building of dbcsr_matrix mat_munu
967!> \param mat_munu ...
968!> \param qs_env ...
969!> \param eps_grid ...
970!> \param blacs_env_sub ...
971!> \param do_ri_aux_basis ...
972!> \param do_mixed_basis ...
973!> \param group_size_prim ...
974!> \param do_alloc_blocks_from_nbl ...
975!> \param do_kpoints ...
976!> \param sab_orb_sub ...
977!> \param dbcsr_sym_type ...
978!> \param custom_row_blk_sizes ...
979!> \author Jan Wilhelm, code by Mauro Del Ben
980! **************************************************************************************************
981 SUBROUTINE create_mat_munu(mat_munu, qs_env, eps_grid, blacs_env_sub, &
982 do_ri_aux_basis, do_mixed_basis, group_size_prim, &
983 do_alloc_blocks_from_nbl, do_kpoints, sab_orb_sub, dbcsr_sym_type, &
984 custom_row_blk_sizes)
985
986 TYPE(dbcsr_p_type), INTENT(OUT) :: mat_munu
987 TYPE(qs_environment_type), POINTER :: qs_env
988 REAL(kind=dp) :: eps_grid
989 TYPE(cp_blacs_env_type), POINTER :: blacs_env_sub
990 LOGICAL, INTENT(IN), OPTIONAL :: do_ri_aux_basis, do_mixed_basis
991 INTEGER, INTENT(IN), OPTIONAL :: group_size_prim
992 LOGICAL, INTENT(IN), OPTIONAL :: do_alloc_blocks_from_nbl, do_kpoints
993 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
994 OPTIONAL, POINTER :: sab_orb_sub
995 CHARACTER, OPTIONAL :: dbcsr_sym_type
996 INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: custom_row_blk_sizes
997
998 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_mat_munu'
999
1000 CHARACTER :: my_dbcsr_sym_type
1001 INTEGER :: handle, ikind, natom, nkind
1002 INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
1003 LOGICAL :: my_do_alloc_blocks_from_nbl, &
1004 my_do_kpoints, my_do_mixed_basis, &
1005 my_do_ri_aux_basis
1006 LOGICAL, ALLOCATABLE, DIMENSION(:) :: orb_present
1007 REAL(dp), ALLOCATABLE, DIMENSION(:) :: orb_radius
1008 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
1009 REAL(kind=dp) :: subcells
1010 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1011 TYPE(cell_type), POINTER :: cell
1012 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist_sub
1013 TYPE(dft_control_type), POINTER :: dft_control
1014 TYPE(distribution_1d_type), POINTER :: local_molecules_sub, local_particles_sub
1015 TYPE(distribution_2d_type), POINTER :: distribution_2d_sub
1016 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_ri_aux
1017 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1018 TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
1019 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
1020 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
1021 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1022 POINTER :: my_sab_orb_sub
1023 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1024 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1025
1026 CALL timeset(routinen, handle)
1027
1028 NULLIFY (basis_set_ri_aux)
1029
1030 my_do_ri_aux_basis = .false.
1031 IF (PRESENT(do_ri_aux_basis)) THEN
1032 my_do_ri_aux_basis = do_ri_aux_basis
1033 END IF
1034
1035 my_do_mixed_basis = .false.
1036 IF (PRESENT(do_mixed_basis)) THEN
1037 my_do_mixed_basis = do_mixed_basis
1038 END IF
1039
1040 my_do_alloc_blocks_from_nbl = .false.
1041 IF (PRESENT(do_alloc_blocks_from_nbl)) THEN
1042 my_do_alloc_blocks_from_nbl = do_alloc_blocks_from_nbl
1043 END IF
1044
1045 my_do_kpoints = .false.
1046 IF (PRESENT(do_kpoints)) THEN
1047 my_do_kpoints = do_kpoints
1048 END IF
1049
1050 my_dbcsr_sym_type = dbcsr_type_no_symmetry
1051 IF (PRESENT(dbcsr_sym_type)) THEN
1052 my_dbcsr_sym_type = dbcsr_sym_type
1053 END IF
1054
1055 CALL get_qs_env(qs_env, &
1056 qs_kind_set=qs_kind_set, &
1057 cell=cell, &
1058 particle_set=particle_set, &
1059 atomic_kind_set=atomic_kind_set, &
1060 molecule_set=molecule_set, &
1061 molecule_kind_set=molecule_kind_set, &
1062 dft_control=dft_control)
1063
1064 IF (my_do_kpoints) THEN
1065 ! please choose EPS_PGF_ORB in QS section smaller than EPS_GRID in WFC_GPW section
1066 IF (eps_grid < dft_control%qs_control%eps_pgf_orb) THEN
1067 eps_grid = dft_control%qs_control%eps_pgf_orb
1068 cpwarn("WFC_GPW%EPS_GRID has been set to QS%EPS_PGF_ORB")
1069 END IF
1070 END IF
1071
1072 ! hack hack hack XXXXXXXXXXXXXXX ... to be fixed
1073 dft_control%qs_control%eps_pgf_orb = eps_grid
1074 dft_control%qs_control%eps_rho_rspace = eps_grid
1075 dft_control%qs_control%eps_gvg_rspace = eps_grid
1076 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1077
1078 ! get a distribution_1d
1079 NULLIFY (local_particles_sub, local_molecules_sub)
1080 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1081 particle_set=particle_set, &
1082 local_particles=local_particles_sub, &
1083 molecule_kind_set=molecule_kind_set, &
1084 molecule_set=molecule_set, &
1085 local_molecules=local_molecules_sub, &
1086 force_env_section=qs_env%input)
1087
1088 ! get a distribution_2d
1089 NULLIFY (distribution_2d_sub)
1090 CALL distribute_molecules_2d(cell=cell, &
1091 atomic_kind_set=atomic_kind_set, &
1092 qs_kind_set=qs_kind_set, &
1093 particle_set=particle_set, &
1094 molecule_kind_set=molecule_kind_set, &
1095 molecule_set=molecule_set, &
1096 distribution_2d=distribution_2d_sub, &
1097 blacs_env=blacs_env_sub, &
1098 force_env_section=qs_env%input)
1099
1100 ! Build the sub orbital-orbital overlap neighbor lists
1101 CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
1102 nkind = SIZE(atomic_kind_set)
1103 ALLOCATE (atom2d(nkind))
1104
1105 CALL atom2d_build(atom2d, local_particles_sub, distribution_2d_sub, atomic_kind_set, &
1106 molecule_set, molecule_only=.false., particle_set=particle_set)
1107
1108 ALLOCATE (orb_present(nkind))
1109 ALLOCATE (orb_radius(nkind))
1110 ALLOCATE (pair_radius(nkind, nkind))
1111
1112 DO ikind = 1, nkind
1113 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
1114 IF (ASSOCIATED(orb_basis_set)) THEN
1115 orb_present(ikind) = .true.
1116 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
1117 ELSE
1118 orb_present(ikind) = .false.
1119 orb_radius(ikind) = 0.0_dp
1120 END IF
1121 END DO
1122
1123 CALL pair_radius_setup(orb_present, orb_present, orb_radius, orb_radius, pair_radius)
1124
1125 IF (PRESENT(sab_orb_sub)) THEN
1126 NULLIFY (sab_orb_sub)
1127 ! for cubic RPA/GW with kpoints, we need all neighbors and not only the symmetric ones
1128 IF (my_do_kpoints) THEN
1129 CALL build_neighbor_lists(sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1130 mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb_sub", &
1131 symmetric=.false.)
1132 ELSE
1133 CALL build_neighbor_lists(sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1134 mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb_sub")
1135 END IF
1136 ELSE
1137 NULLIFY (my_sab_orb_sub)
1138 ! for cubic RPA/GW with kpoints, we need all neighbors and not only the symmetric ones
1139 IF (my_do_kpoints) THEN
1140 CALL build_neighbor_lists(my_sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1141 mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb_sub", &
1142 symmetric=.false.)
1143 ELSE
1144 CALL build_neighbor_lists(my_sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1145 mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb_sub")
1146 END IF
1147 END IF
1148 CALL atom2d_cleanup(atom2d)
1149 DEALLOCATE (atom2d)
1150 DEALLOCATE (orb_present, orb_radius, pair_radius)
1151
1152 ! a dbcsr_dist
1153 ALLOCATE (dbcsr_dist_sub)
1154 CALL cp_dbcsr_dist2d_to_dist(distribution_2d_sub, dbcsr_dist_sub)
1155
1156 ! build a dbcsr matrix the hard way
1157 natom = SIZE(particle_set)
1158 ALLOCATE (row_blk_sizes(natom))
1159 IF (my_do_ri_aux_basis) THEN
1160 IF (PRESENT(custom_row_blk_sizes)) THEN
1161 cpassert(SIZE(custom_row_blk_sizes) == natom)
1162 row_blk_sizes(:) = custom_row_blk_sizes
1163 ELSE
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 END IF
1169
1170 ELSE IF (my_do_mixed_basis) THEN
1171
1172 ALLOCATE (basis_set_ri_aux(nkind))
1173 CALL basis_set_list_setup(basis_set_ri_aux, "RI_AUX", qs_kind_set)
1174 CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes, basis=basis_set_ri_aux)
1175 DEALLOCATE (basis_set_ri_aux)
1176
1177 ALLOCATE (col_blk_sizes(natom))
1178
1179 CALL get_particle_set(particle_set, qs_kind_set, nsgf=col_blk_sizes)
1180 col_blk_sizes = col_blk_sizes*group_size_prim
1181
1182 ELSE
1183 CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes)
1184 END IF
1185
1186 NULLIFY (mat_munu%matrix)
1187 ALLOCATE (mat_munu%matrix)
1188
1189 IF (my_do_ri_aux_basis) THEN
1190
1191 CALL dbcsr_create(matrix=mat_munu%matrix, &
1192 name="(ai|munu)", &
1193 dist=dbcsr_dist_sub, matrix_type=my_dbcsr_sym_type, &
1194 row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes)
1195
1196 ELSE IF (my_do_mixed_basis) THEN
1197
1198 CALL dbcsr_create(matrix=mat_munu%matrix, &
1199 name="(ai|munu)", &
1200 dist=dbcsr_dist_sub, matrix_type=my_dbcsr_sym_type, &
1201 row_blk_size=row_blk_sizes, col_blk_size=col_blk_sizes)
1202
1203 ELSE
1204
1205 CALL dbcsr_create(matrix=mat_munu%matrix, &
1206 name="(ai|munu)", &
1207 dist=dbcsr_dist_sub, matrix_type=my_dbcsr_sym_type, &
1208 row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes)
1209
1210 IF (my_do_alloc_blocks_from_nbl) THEN
1211
1212 IF (PRESENT(sab_orb_sub)) THEN
1213 CALL cp_dbcsr_alloc_block_from_nbl(mat_munu%matrix, sab_orb_sub)
1214 ELSE
1215 CALL cp_dbcsr_alloc_block_from_nbl(mat_munu%matrix, my_sab_orb_sub)
1216 END IF
1217
1218 END IF
1219
1220 END IF
1221
1222 DEALLOCATE (row_blk_sizes)
1223
1224 IF (my_do_mixed_basis) THEN
1225 DEALLOCATE (col_blk_sizes)
1226 END IF
1227
1228 CALL dbcsr_distribution_release(dbcsr_dist_sub)
1229 DEALLOCATE (dbcsr_dist_sub)
1230
1231 CALL distribution_2d_release(distribution_2d_sub)
1232
1233 CALL distribution_1d_release(local_particles_sub)
1234 CALL distribution_1d_release(local_molecules_sub)
1235
1236 IF (.NOT. PRESENT(sab_orb_sub)) THEN
1237 CALL release_neighbor_list_sets(my_sab_orb_sub)
1238 END IF
1239
1240 CALL timestop(handle)
1241
1242 END SUBROUTINE create_mat_munu
1243
1244! **************************************************************************************************
1245!> \brief ...
1246!> \param mat_P_global ...
1247!> \param qs_env ...
1248!> \param mp2_env ...
1249!> \param para_env ...
1250! **************************************************************************************************
1251 SUBROUTINE create_matrix_p(mat_P_global, qs_env, mp2_env, para_env)
1252
1253 TYPE(dbcsr_p_type), INTENT(OUT) :: mat_p_global
1254 TYPE(qs_environment_type), POINTER :: qs_env
1255 TYPE(mp2_type) :: mp2_env
1256 TYPE(mp_para_env_type), POINTER :: para_env
1257
1258 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_matrix_P'
1259
1260 INTEGER :: blacs_grid_layout, handle
1261 LOGICAL :: blacs_repeatable
1262 TYPE(cp_blacs_env_type), POINTER :: blacs_env_global
1263
1264 CALL timeset(routinen, handle)
1265
1266 blacs_grid_layout = blacs_grid_square
1267 blacs_repeatable = .true.
1268 NULLIFY (blacs_env_global)
1269 CALL cp_blacs_env_create(blacs_env_global, para_env, &
1270 blacs_grid_layout, &
1271 blacs_repeatable)
1272
1273 CALL create_mat_munu(mat_p_global, qs_env, mp2_env%mp2_gpw%eps_grid, &
1274 blacs_env_global, do_ri_aux_basis=.true., &
1275 do_kpoints=mp2_env%ri_rpa_im_time%do_im_time_kpoints)
1276
1277 CALL dbcsr_reserve_all_blocks(mat_p_global%matrix)
1278 CALL cp_blacs_env_release(blacs_env_global)
1279
1280 CALL timestop(handle)
1281
1282 END SUBROUTINE create_matrix_p
1283
1284! **************************************************************************************************
1285!> \brief ...
1286!> \param dft_control ...
1287!> \param eps_pgf_orb_old ...
1288!> \param eps_rho_rspace_old ...
1289!> \param eps_gvg_rspace_old ...
1290! **************************************************************************************************
1291 PURE SUBROUTINE get_eps_old(dft_control, eps_pgf_orb_old, eps_rho_rspace_old, eps_gvg_rspace_old)
1292
1293 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1294 REAL(kind=dp), INTENT(OUT) :: eps_pgf_orb_old, eps_rho_rspace_old, &
1295 eps_gvg_rspace_old
1296
1297 ! re-init the radii to be able to generate pair lists with MP2-appropriate screening
1298 eps_pgf_orb_old = dft_control%qs_control%eps_pgf_orb
1299 eps_rho_rspace_old = dft_control%qs_control%eps_rho_rspace
1300 eps_gvg_rspace_old = dft_control%qs_control%eps_gvg_rspace
1301
1302 END SUBROUTINE get_eps_old
1303
1304END 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:125
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
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, ccon)
...
Definition basis_set_types.F:643
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:233
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_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:1050
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
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, transposed)
...
Definition cp_dbcsr_api.F:971
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:1012
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1142
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:415
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:935
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:1038
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:576
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:728
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:429
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:150
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:238
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:480
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:16
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::rpa_exchange_none
integer, parameter, public rpa_exchange_none
Definition input_constants.F:1136
input_constants::do_eri_os
integer, parameter, public do_eri_os
Definition input_constants.F:1328
input_constants::ri_mp2_method_gpw
integer, parameter, public ri_mp2_method_gpw
Definition input_constants.F:1125
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:855
input_constants::mp2_method_gpw
integer, parameter, public mp2_method_gpw
Definition input_constants.F:1125
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:855
input_constants::eri_default
integer, parameter, public eri_default
Definition input_constants.F:1328
input_constants::ri_default
integer, parameter, public ri_default
Definition input_constants.F:855
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:855
input_constants::do_eri_gpw
integer, parameter, public do_eri_gpw
Definition input_constants.F:1328
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:1052
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
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:46
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:124
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
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:2163
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:128
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:752
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:880
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, custom_row_blk_sizes)
Encapsulate the building of dbcsr_matrix mat_munu.
Definition mp2_gpw.F:985
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, ncgf)
Get the components of a particle set.
Definition particle_methods.F:123
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, mimic, 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, sab_cneo, 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, matrix_vhxc, 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, xcint_weights, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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:542
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:76
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, cneo_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, hund_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, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, init_u_ramping_each_scf, reltmat, ghost, monovalent, 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:491
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:401
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:1096
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:137
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:1689
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, stable_images)
Build simple pair neighbor lists.
Definition qs_neighbor_lists.F:1083
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:179
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:199
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:60
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:761
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:182
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:188
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
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:372
hfx_types::hfx_compression_type
Definition hfx_types.F:356
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:187
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:152
molecule_types::molecule_type
Definition molecule_types.F:159
mp2_types::mp2_type
Definition mp2_types.F:343
mp2_types::three_dim_real_array
Definition mp2_types.F:89
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:224
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
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:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
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:106