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mp2_gpw.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Calls routines to get RI integrals and calculate total energies
10!> \par History
11!> 10.2011 created [Joost VandeVondele and Mauro Del Ben]
12!> 07.2019 split from mp2_gpw.F [Frederick Stein]
13! **************************************************************************************************
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_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
27 USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist,&
28 cp_dbcsr_m_by_n_from_row_template
29 USE cp_fm_types, ONLY: cp_fm_get_info,&
30 cp_fm_release,&
31 cp_fm_type
32 USE cp_log_handling, ONLY: &
33 cp_add_default_logger, cp_get_default_logger, cp_logger_create, &
34 cp_logger_get_default_unit_nr, cp_logger_release, cp_logger_set, cp_logger_type, &
35 cp_rm_default_logger, cp_to_string
36 USE dbcsr_api, ONLY: &
37 dbcsr_clear_mempools, dbcsr_copy, dbcsr_create, dbcsr_distribution_release, &
38 dbcsr_distribution_type, dbcsr_filter, dbcsr_init_p, dbcsr_iterator_blocks_left, &
39 dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
40 dbcsr_p_type, dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_type, dbcsr_type_no_symmetry, &
41 dbcsr_type_real_default, dbcsr_type_symmetric
42 USE dbt_api, ONLY: dbt_type
43 USE distribution_1d_types, ONLY: distribution_1d_release,&
44 distribution_1d_type
45 USE distribution_2d_types, ONLY: distribution_2d_release,&
46 distribution_2d_type
47 USE distribution_methods, ONLY: distribute_molecules_1d,&
48 distribute_molecules_2d
49 USE group_dist_types, ONLY: create_group_dist,&
50 get_group_dist,&
51 group_dist_d1_type,&
52 release_group_dist
53 USE hfx_types, ONLY: block_ind_type,&
54 hfx_compression_type
55 USE input_constants, ONLY: &
56 do_eri_gpw, do_eri_os, do_potential_coulomb, do_potential_id, do_potential_truncated, &
57 eri_default, mp2_method_gpw, ri_default, ri_mp2_method_gpw
58 USE input_section_types, ONLY: section_vals_val_get
59 USE kinds, ONLY: dp
60 USE kpoint_types, ONLY: kpoint_type
61 USE libint_wrapper, ONLY: cp_libint_static_cleanup,&
62 cp_libint_static_init
63 USE machine, ONLY: default_output_unit,&
64 m_flush
65 USE message_passing, ONLY: mp_para_env_release,&
66 mp_para_env_type
67 USE molecule_kind_types, ONLY: molecule_kind_type
68 USE molecule_types, ONLY: molecule_type
69 USE mp2_cphf, ONLY: solve_z_vector_eq
70 USE mp2_gpw_method, ONLY: mp2_gpw_compute
71 USE mp2_integrals, ONLY: mp2_ri_gpw_compute_in
72 USE mp2_ri_gpw, ONLY: mp2_ri_gpw_compute_en
73 USE mp2_ri_grad, ONLY: calc_ri_mp2_nonsep
74 USE mp2_types, ONLY: mp2_type,&
75 three_dim_real_array
76 USE particle_methods, ONLY: get_particle_set
77 USE particle_types, ONLY: particle_type
78 USE qs_environment_types, ONLY: get_qs_env,&
79 qs_environment_type
80 USE qs_integral_utils, ONLY: basis_set_list_setup
81 USE qs_interactions, ONLY: init_interaction_radii
82 USE qs_kind_types, ONLY: get_qs_kind,&
83 qs_kind_type
84 USE qs_ks_types, ONLY: qs_ks_env_type
85 USE qs_mo_types, ONLY: get_mo_set,&
86 mo_set_type
87 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
88 release_neighbor_list_sets
89 USE qs_neighbor_lists, ONLY: atom2d_build,&
90 atom2d_cleanup,&
91 build_neighbor_lists,&
92 local_atoms_type,&
93 pair_radius_setup
94 USE rpa_main, ONLY: rpa_ri_compute_en
95 USE rpa_rse, ONLY: rse_energy
96#include "./base/base_uses.f90"
97
98 IMPLICIT NONE
99
100 PRIVATE
101
102 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_gpw'
103
104 PUBLIC :: mp2_gpw_main, create_mat_munu, grep_rows_in_subgroups, build_dbcsr_from_rows
105
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, color_sub, dimen, dimen_ri, dimen_ri_red, eri_method, handle, &
143 ispin, local_unit_nr, my_group_l_end, my_group_l_size, my_group_l_start, nmo, nspins, &
144 potential_type, ri_metric_type
145 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_v
171 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
172 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp
173 TYPE(dbt_type) :: t_3c_m
174 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_o
175 TYPE(dft_control_type), POINTER :: dft_control
176 TYPE(group_dist_d1_type) :: gd_array, gd_b_all, gd_b_occ_bse, &
177 gd_b_virt_bse
178 TYPE(group_dist_d1_type), ALLOCATABLE, &
179 DIMENSION(:) :: gd_b_virtual
180 TYPE(hfx_compression_type), ALLOCATABLE, &
181 DIMENSION(:, :, :) :: t_3c_o_compressed
182 TYPE(kpoint_type), POINTER :: kpoints, kpoints_from_dft
183 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
184 TYPE(mp_para_env_type), POINTER :: para_env_sub
185 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
186 POINTER :: sab_orb_sub
187 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
188 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
189 TYPE(qs_ks_env_type), POINTER :: ks_env
190 TYPE(three_dim_real_array), ALLOCATABLE, &
191 DIMENSION(:) :: bib_c, bib_c_gw
192
193 CALL timeset(routinen, handle)
194
195 ! check if we want to do ri-mp2
196 my_do_ri_mp2 = .false.
197 IF (PRESENT(do_ri_mp2)) my_do_ri_mp2 = do_ri_mp2
198
199 ! check if we want to do ri-rpa
200 my_do_ri_rpa = .false.
201 IF (PRESENT(do_ri_rpa)) my_do_ri_rpa = do_ri_rpa
202
203 ! check if we want to do ri-sos-laplace-mp2
204 my_do_ri_sos_laplace_mp2 = .false.
205 IF (PRESENT(do_ri_sos_laplace_mp2)) my_do_ri_sos_laplace_mp2 = do_ri_sos_laplace_mp2
206
207 ! GW and SOS-MP2 cannot be used together
208 IF (my_do_ri_sos_laplace_mp2) THEN
209 cpassert(.NOT. mp2_env%ri_rpa%do_ri_g0w0)
210 END IF
211
212 ! check if we want to do imaginary time
213 do_im_time = mp2_env%do_im_time
214 do_bse = qs_env%mp2_env%ri_g0w0%do_bse
215 do_kpoints_cubic_rpa = qs_env%mp2_env%ri_rpa_im_time%do_im_time_kpoints
216
217 IF (do_kpoints_cubic_rpa .AND. mp2_env%ri_rpa%do_ri_g0w0) THEN
218 cpabort("Full RPA k-points (DO_KPOINTS in LOW_SCALING section) not implemented with GW")
219 END IF
220
221 ! Get the number of spins
222 nspins = SIZE(mos_mp2)
223
224 ! ... setup needed to be able to qs_integrate in a subgroup.
225 IF (do_kpoints_cubic_rpa) THEN
226 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, kpoints=kpoints_from_dft)
227 mos(1:nspins) => kpoints_from_dft%kp_env(1)%kpoint_env%mos(1:nspins, 1)
228 ELSE
229 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, mos=mos)
230 END IF
231 CALL get_mo_set(mo_set=mos_mp2(1), nao=dimen)
232 ALLOCATE (homo(nspins), eigenval(dimen, nspins), mo_coeff(nspins))
233 DO ispin = 1, nspins
234 CALL get_mo_set(mo_set=mos_mp2(ispin), &
235 eigenvalues=mo_eigenvalues, nmo=nmo, homo=homo(ispin), &
236 mo_coeff=mo_coeff_ptr)
237 mo_coeff(ispin) = mo_coeff_ptr
238 eigenval(:, ispin) = mo_eigenvalues(:)
239 END DO
240
241 ! a para_env
242 color_sub = para_env%mepos/mp2_env%mp2_num_proc
243 ALLOCATE (para_env_sub)
244 CALL para_env_sub%from_split(para_env, color_sub)
245
246 ! each of the sub groups might need to generate output
247 logger => cp_get_default_logger()
248 IF (para_env%is_source()) THEN
249 local_unit_nr = cp_logger_get_default_unit_nr(logger, local=.false.)
250 ELSE
251 local_unit_nr = default_output_unit
252 END IF
253
254 ! get stuff
255 CALL get_qs_env(qs_env, &
256 ks_env=ks_env, &
257 qs_kind_set=qs_kind_set, &
258 cell=cell, &
259 particle_set=particle_set, &
260 atomic_kind_set=atomic_kind_set, &
261 dft_control=dft_control, &
262 matrix_s_kp=matrix_s_kp)
263
264 CALL get_cell(cell=cell, periodic=periodic)
265
266 IF (do_im_time) THEN
267
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 IF (.NOT. mp2_env%ri_g0w0%print_local_bandgap) THEN
305 ! a logger
306 NULLIFY (logger_sub)
307 CALL cp_logger_create(logger_sub, para_env=para_env_sub, &
308 default_global_unit_nr=local_unit_nr, close_global_unit_on_dealloc=.false.)
309 CALL cp_logger_set(logger_sub, local_filename="MP2_localLog")
310 ! set to a custom print level (we could also have a different print level for para_env%source)
311 logger_sub%iter_info%print_level = mp2_env%mp2_gpw%print_level
312 CALL cp_add_default_logger(logger_sub)
313 END IF
314
315 ! a blacs_env (ignore the globenv stored defaults for now)
316 blacs_grid_layout = blacs_grid_square
317 blacs_repeatable = .true.
318 NULLIFY (blacs_env_sub)
319 CALL cp_blacs_env_create(blacs_env_sub, para_env_sub, &
320 blacs_grid_layout, &
321 blacs_repeatable)
322
323 blacs_env_sub_mat_munu => blacs_env_sub
324
325 matrix_s(1:1) => matrix_s_kp(1:1, 1)
326
327 CALL get_eps_old(dft_control, eps_pgf_orb_old, eps_rho_rspace_old, eps_gvg_rspace_old)
328
329 CALL create_mat_munu(mat_munu, qs_env, mp2_env%mp2_gpw%eps_grid, &
330 blacs_env_sub_mat_munu, do_alloc_blocks_from_nbl=.NOT. do_im_time, sab_orb_sub=sab_orb_sub, &
331 do_kpoints=mp2_env%ri_rpa_im_time%do_im_time_kpoints, &
332 dbcsr_sym_type=dbcsr_type_symmetric)
333
334 ! which RI metric we want to have
335 ri_metric_type = mp2_env%ri_metric%potential_type
336
337 ! which interaction potential
338 potential_type = mp2_env%potential_parameter%potential_type
339
340 ! check if we want to do ri-g0w0 on top of ri-rpa
341 my_do_gw = mp2_env%ri_rpa%do_ri_g0w0
342 ALLOCATE (gw_corr_lev_occ(nspins), gw_corr_lev_virt(nspins))
343 gw_corr_lev_occ(1) = mp2_env%ri_g0w0%corr_mos_occ
344 gw_corr_lev_virt(1) = mp2_env%ri_g0w0%corr_mos_virt
345 IF (nspins == 2) THEN
346 gw_corr_lev_occ(2) = mp2_env%ri_g0w0%corr_mos_occ_beta
347 gw_corr_lev_virt(2) = mp2_env%ri_g0w0%corr_mos_virt_beta
348 END IF
349
350 ! After the components are inside of the routines, we can move this line insight the branch
351 ALLOCATE (mo_coeff_o(nspins), mo_coeff_v(nspins), mo_coeff_all(nspins), mo_coeff_gw(nspins))
352
353 ! for imag. time, we do not need this
354 IF (.NOT. do_im_time) THEN
355
356 ! new routine: replicate a full matrix from one para_env to a smaller one
357 ! keeping the memory usage as small as possible in this case the
358 ! output the two part of the C matrix (virtual, occupied)
359 DO ispin = 1, nspins
360
361 CALL replicate_mat_to_subgroup(para_env, para_env_sub, mo_coeff(ispin), dimen, homo(ispin), mat_munu%matrix, &
362 mo_coeff_o(ispin)%matrix, mo_coeff_v(ispin)%matrix, &
363 mo_coeff_all(ispin)%matrix, mo_coeff_gw(ispin)%matrix, &
364 my_do_gw, gw_corr_lev_occ(ispin), gw_corr_lev_virt(ispin), mp2_env%mp2_gpw%eps_filter)
365 END DO
366
367 END IF
368
369 ! now we're kind of ready to go....
370 emp2_s = 0.0_dp
371 emp2_t = 0.0_dp
372 IF (my_do_ri_mp2 .OR. my_do_ri_rpa .OR. my_do_ri_sos_laplace_mp2) THEN
373 ! RI-GPW integrals (same stuff for both RPA and MP2)
374 IF (nspins == 2) THEN
375 ! open shell case (RI) here the (ia|K) integrals are computed for both the alpha and beta components
376 CALL mp2_ri_gpw_compute_in( &
377 bib_c, bib_c_gw, bib_c_bse_ij, bib_c_bse_ab, gd_array, gd_b_virtual, dimen_ri, dimen_ri_red, qs_env, &
378 para_env, para_env_sub, color_sub, cell, particle_set, &
379 atomic_kind_set, qs_kind_set, mo_coeff, fm_matrix_pq, fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, &
380 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, nmo, homo, mat_munu, sab_orb_sub, &
381 mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, &
382 mp2_env%mp2_gpw%eps_filter, unit_nr, &
383 mp2_env%mp2_memory, mp2_env%calc_PQ_cond_num, calc_forces, blacs_env_sub, my_do_gw .AND. .NOT. do_im_time, &
384 do_bse, gd_b_all, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, &
385 gw_corr_lev_occ(1), gw_corr_lev_virt(1), &
386 do_im_time, do_kpoints_cubic_rpa, kpoints, &
387 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
388 mp2_env%ri_metric, &
389 gd_b_occ_bse, gd_b_virt_bse)
390 ELSE
391 ! closed shell case (RI)
392 CALL mp2_ri_gpw_compute_in(bib_c, bib_c_gw, bib_c_bse_ij, bib_c_bse_ab, gd_array, gd_b_virtual, &
393 dimen_ri, dimen_ri_red, qs_env, para_env, para_env_sub, &
394 color_sub, cell, particle_set, &
395 atomic_kind_set, qs_kind_set, mo_coeff, fm_matrix_pq, &
396 fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, &
397 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, nmo, homo, &
398 mat_munu, sab_orb_sub, &
399 mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, &
400 mp2_env%mp2_gpw%eps_filter, unit_nr, &
401 mp2_env%mp2_memory, mp2_env%calc_PQ_cond_num, calc_forces, &
402 blacs_env_sub, my_do_gw .AND. .NOT. do_im_time, do_bse, gd_b_all, &
403 starts_array_mc, ends_array_mc, &
404 starts_array_mc_block, ends_array_mc_block, &
405 gw_corr_lev_occ(1), gw_corr_lev_virt(1), &
406 do_im_time, do_kpoints_cubic_rpa, kpoints, &
407 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
408 mp2_env%ri_metric, gd_b_occ_bse, gd_b_virt_bse)
409 END IF
410
411 ELSE
412 ! Canonical MP2-GPW
413 IF (nspins == 2) THEN
414 ! alpha-alpha and alpha-beta components
415 IF (unit_nr > 0) WRITE (unit_nr, *)
416 IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Alpha (ia|'
417 CALL mp2_gpw_compute( &
418 emp2, emp2_cou, emp2_ex, qs_env, para_env, para_env_sub, color_sub, &
419 cell, particle_set, &
420 atomic_kind_set, qs_kind_set, mo_coeff(1), eigenval, nmo, homo, mat_munu, &
421 sab_orb_sub, mo_coeff_o, mo_coeff_v, mp2_env%mp2_gpw%eps_filter, unit_nr, &
422 mp2_env%mp2_memory, calc_ex, blacs_env_sub, emp2_ab)
423
424 ! beta-beta component
425 IF (unit_nr > 0) WRITE (unit_nr, *)
426 IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Beta (ia|'
427 CALL mp2_gpw_compute( &
428 emp2_bb, emp2_cou_bb, emp2_ex_bb, qs_env, para_env, para_env_sub, color_sub, cell, particle_set, &
429 atomic_kind_set, qs_kind_set, mo_coeff(2), eigenval(:, 2:2), nmo, homo(2:2), mat_munu, &
430 sab_orb_sub, mo_coeff_o(2:2), mo_coeff_v(2:2), mp2_env%mp2_gpw%eps_filter, unit_nr, &
431 mp2_env%mp2_memory, calc_ex, blacs_env_sub)
432
433 ! make order on the MP2 energy contributions
434 emp2_cou = emp2_cou*0.25_dp
435 emp2_ex = emp2_ex*0.5_dp
436
437 emp2_cou_bb = emp2_cou_bb*0.25_dp
438 emp2_ex_bb = emp2_ex_bb*0.5_dp
439
440 emp2_s = emp2_ab
441 emp2_t = emp2_cou + emp2_cou_bb + emp2_ex + emp2_ex_bb
442
443 emp2_cou = emp2_cou + emp2_cou_bb + emp2_ab
444 emp2_ex = emp2_ex + emp2_ex_bb
445 emp2 = emp2_ex + emp2_cou
446
447 ELSE
448 ! closed shell case
449 CALL mp2_gpw_compute( &
450 emp2, emp2_cou, emp2_ex, qs_env, para_env, para_env_sub, color_sub, cell, particle_set, &
451 atomic_kind_set, qs_kind_set, mo_coeff(1), eigenval(:, 1:1), nmo, homo(1:1), mat_munu, &
452 sab_orb_sub, mo_coeff_o(1:1), mo_coeff_v(1:1), mp2_env%mp2_gpw%eps_filter, unit_nr, &
453 mp2_env%mp2_memory, calc_ex, blacs_env_sub)
454 END IF
455 END IF
456
457 ! Free possibly large buffers allocated by dbcsr on the GPU,
458 ! large hybrid dgemm/pdgemm's coming later will need the space.
459 CALL dbcsr_clear_mempools()
460
461 IF (calc_forces .AND. .NOT. do_im_time) THEN
462 ! make a copy of mo_coeff_o and mo_coeff_v
463 ALLOCATE (mp2_env%ri_grad%mo_coeff_o(nspins), mp2_env%ri_grad%mo_coeff_v(nspins))
464 DO ispin = 1, nspins
465 NULLIFY (mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
466 CALL dbcsr_init_p(mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
467 CALL dbcsr_copy(mp2_env%ri_grad%mo_coeff_o(ispin)%matrix, mo_coeff_o(ispin)%matrix, &
468 name="mo_coeff_o"//cp_to_string(ispin))
469 NULLIFY (mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
470 CALL dbcsr_init_p(mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
471 CALL dbcsr_copy(mp2_env%ri_grad%mo_coeff_v(ispin)%matrix, mo_coeff_v(ispin)%matrix, &
472 name="mo_coeff_v"//cp_to_string(ispin))
473 END DO
474 CALL get_group_dist(gd_array, color_sub, my_group_l_start, my_group_l_end, my_group_l_size)
475 END IF
476 ! Copy mo coeffs for RPA AXK
477 IF (mp2_env%ri_rpa%do_ri_axk) THEN
478 NULLIFY (mp2_env%ri_rpa%mo_coeff_o)
479 CALL dbcsr_init_p(mp2_env%ri_rpa%mo_coeff_o)
480 CALL dbcsr_copy(mp2_env%ri_rpa%mo_coeff_o, mo_coeff_o(1)%matrix, name="mo_coeff_o")
481 NULLIFY (mp2_env%ri_rpa%mo_coeff_v)
482 CALL dbcsr_init_p(mp2_env%ri_rpa%mo_coeff_v)
483 CALL dbcsr_copy(mp2_env%ri_rpa%mo_coeff_v, mo_coeff_v(1)%matrix, name="mo_coeff_v")
484 END IF
485
486 IF (.NOT. do_im_time) THEN
487
488 DO ispin = 1, nspins
489 CALL dbcsr_release(mo_coeff_o(ispin)%matrix)
490 DEALLOCATE (mo_coeff_o(ispin)%matrix)
491 CALL dbcsr_release(mo_coeff_v(ispin)%matrix)
492 DEALLOCATE (mo_coeff_v(ispin)%matrix)
493 IF (my_do_gw) THEN
494 CALL dbcsr_release(mo_coeff_all(ispin)%matrix)
495 DEALLOCATE (mo_coeff_all(ispin)%matrix)
496 END IF
497 END DO
498 DEALLOCATE (mo_coeff_o, mo_coeff_v)
499 IF (my_do_gw) DEALLOCATE (mo_coeff_all)
500
501 END IF
502
503 IF (.NOT. calc_forces) THEN
504 IF (.NOT. mp2_env%ri_rpa%do_ri_axk) THEN
505
506 CALL dbcsr_release(mat_munu%matrix)
507 DEALLOCATE (mat_munu%matrix)
508
509 CALL release_neighbor_list_sets(sab_orb_sub)
510
511 END IF
512
513 END IF
514
515 ! decide if to do RI-RPA or RI-MP2
516 IF (my_do_ri_rpa .OR. my_do_ri_sos_laplace_mp2) THEN
517
518 IF (do_im_time) THEN
519
520 CALL create_matrix_p(mat_p_global, qs_env, mp2_env, para_env)
521
522 ! To be removed later
523 ALLOCATE (bib_c(nspins))
524 END IF
525
526 IF (.NOT. ALLOCATED(bib_c)) ALLOCATE (bib_c(nspins))
527 IF (.NOT. ALLOCATED(bib_c_gw)) ALLOCATE (bib_c_gw(nspins))
528 IF (.NOT. ALLOCATED(gd_b_virtual)) ALLOCATE (gd_b_virtual(nspins))
529
530 ! RI-RPA
531 CALL rpa_ri_compute_en(qs_env, emp2, mp2_env, bib_c, bib_c_gw, bib_c_bse_ij, bib_c_bse_ab, &
532 para_env, para_env_sub, color_sub, &
533 gd_array, gd_b_virtual, gd_b_all, gd_b_occ_bse, gd_b_virt_bse, &
534 mo_coeff, fm_matrix_pq, fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, &
535 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, kpoints, &
536 eigenval, nmo, homo, dimen_ri, dimen_ri_red, gw_corr_lev_occ, gw_corr_lev_virt, &
537 unit_nr, my_do_ri_sos_laplace_mp2, my_do_gw, do_im_time, do_bse, matrix_s, &
538 mat_munu, mat_p_global, &
539 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
540 starts_array_mc, ends_array_mc, &
541 starts_array_mc_block, ends_array_mc_block, calc_forces)
542
543 IF (mp2_env%ri_rpa%do_rse) &
544 CALL rse_energy(qs_env, mp2_env, para_env, dft_control, mo_coeff, nmo, homo, eigenval)
545
546 IF (do_im_time) THEN
547 IF (ASSOCIATED(mat_p_global%matrix)) THEN
548 CALL dbcsr_release(mat_p_global%matrix)
549 DEALLOCATE (mat_p_global%matrix)
550 END IF
551
552 CALL cp_libint_static_cleanup()
553 IF (calc_forces) CALL cp_fm_release(fm_matrix_pq)
554 END IF
555
556 ! Release some memory for AXK
557 IF (mp2_env%ri_rpa%do_ri_axk .OR. (calc_forces .AND. do_im_time)) THEN
558
559 CALL dbcsr_release(mat_munu%matrix)
560 DEALLOCATE (mat_munu%matrix)
561
562 CALL release_neighbor_list_sets(sab_orb_sub)
563
564 END IF
565
566 ELSE
567 IF (my_do_ri_mp2) THEN
568 emp2 = 0.0_dp
569 emp2_cou = 0.0_dp
570 emp2_ex = 0.0_dp
571
572 ! RI-MP2-GPW compute energy
573 CALL mp2_ri_gpw_compute_en( &
574 emp2_cou, emp2_ex, emp2_s, emp2_t, bib_c, mp2_env, para_env, para_env_sub, color_sub, &
575 gd_array, gd_b_virtual, &
576 eigenval, nmo, homo, dimen_ri_red, unit_nr, calc_forces, calc_ex)
577
578 END IF
579 END IF
580
581 ! if we need forces time to calculate the MP2 non-separable contribution
582 ! and start computing the Lagrangian
583 IF (calc_forces .AND. .NOT. do_im_time) THEN
584
585 CALL calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, &
586 particle_set, atomic_kind_set, qs_kind_set, &
587 mo_coeff, nmo, homo, dimen_ri, eigenval, &
588 my_group_l_start, my_group_l_end, my_group_l_size, &
589 sab_orb_sub, mat_munu, blacs_env_sub)
590
591 DO ispin = 1, nspins
592 CALL dbcsr_release(mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
593 DEALLOCATE (mp2_env%ri_grad%mo_coeff_o(ispin)%matrix)
594
595 CALL dbcsr_release(mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
596 DEALLOCATE (mp2_env%ri_grad%mo_coeff_v(ispin)%matrix)
597 END DO
598 DEALLOCATE (mp2_env%ri_grad%mo_coeff_o, mp2_env%ri_grad%mo_coeff_v)
599
600 CALL dbcsr_release(mat_munu%matrix)
601 DEALLOCATE (mat_munu%matrix)
602
603 CALL release_neighbor_list_sets(sab_orb_sub)
604
605 END IF
606
607 !XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXx
608 ! moved from above
609 IF (my_do_gw .AND. .NOT. do_im_time) THEN
610 DO ispin = 1, nspins
611 CALL dbcsr_release(mo_coeff_gw(ispin)%matrix)
612 DEALLOCATE (mo_coeff_gw(ispin)%matrix)
613 END DO
614 DEALLOCATE (mo_coeff_gw)
615 END IF
616
617 ! re-init the radii to be able to generate pair lists with MP2-appropriate screening
618 dft_control%qs_control%eps_pgf_orb = eps_pgf_orb_old
619 dft_control%qs_control%eps_rho_rspace = eps_rho_rspace_old
620 dft_control%qs_control%eps_gvg_rspace = eps_gvg_rspace_old
621 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
622
623 CALL cp_blacs_env_release(blacs_env_sub)
624
625 IF (.NOT. mp2_env%ri_g0w0%print_local_bandgap) THEN
626 CALL cp_rm_default_logger()
627 CALL cp_logger_release(logger_sub)
628 END IF
629
630 CALL mp_para_env_release(para_env_sub)
631
632 ! finally solve the z-vector equation if forces are required
633 IF (calc_forces .AND. .NOT. do_im_time) THEN
634 CALL solve_z_vector_eq(qs_env, mp2_env, para_env, dft_control, &
635 mo_coeff, nmo, homo, eigenval, unit_nr)
636 END IF
637
638 DEALLOCATE (eigenval, mo_coeff)
639
640 CALL timestop(handle)
641
642 END SUBROUTINE mp2_gpw_main
643
644! **************************************************************************************************
645!> \brief ...
646!> \param para_env ...
647!> \param para_env_sub ...
648!> \param mo_coeff ...
649!> \param dimen ...
650!> \param homo ...
651!> \param mat_munu ...
652!> \param mo_coeff_o ...
653!> \param mo_coeff_v ...
654!> \param mo_coeff_all ...
655!> \param mo_coeff_gw ...
656!> \param my_do_gw ...
657!> \param gw_corr_lev_occ ...
658!> \param gw_corr_lev_virt ...
659!> \param eps_filter ...
660! **************************************************************************************************
661 SUBROUTINE replicate_mat_to_subgroup(para_env, para_env_sub, mo_coeff, dimen, homo, mat_munu, &
662 mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, my_do_gw, &
663 gw_corr_lev_occ, gw_corr_lev_virt, eps_filter)
664 TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_sub
665 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
666 INTEGER, INTENT(IN) :: dimen, homo
667 TYPE(dbcsr_type), INTENT(INOUT) :: mat_munu
668 TYPE(dbcsr_type), POINTER :: mo_coeff_o, mo_coeff_v, mo_coeff_all, &
669 mo_coeff_gw
670 LOGICAL, INTENT(IN) :: my_do_gw
671 INTEGER, INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt
672 REAL(kind=dp), INTENT(IN) :: eps_filter
673
674 CHARACTER(LEN=*), PARAMETER :: routinen = 'replicate_mat_to_subgroup'
675
676 INTEGER :: handle
677 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: c
678 TYPE(group_dist_d1_type) :: gd_array
679
680 CALL timeset(routinen, handle)
681
682 CALL grep_rows_in_subgroups(para_env, para_env_sub, mo_coeff, gd_array, c)
683
684 ! create and fill mo_coeff_o, mo_coeff_v and mo_coeff_all
685 ALLOCATE (mo_coeff_o)
686 CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_o, c(:, 1:homo), &
687 mat_munu, gd_array, eps_filter)
688
689 ALLOCATE (mo_coeff_v)
690 CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_v, c(:, homo + 1:dimen), &
691 mat_munu, gd_array, eps_filter)
692
693 IF (my_do_gw) THEN
694 ALLOCATE (mo_coeff_gw)
695 CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_gw, c(:, homo - gw_corr_lev_occ + 1:homo + gw_corr_lev_virt), &
696 mat_munu, gd_array, eps_filter)
697
698 ! all levels
699 ALLOCATE (mo_coeff_all)
700 CALL build_dbcsr_from_rows(para_env_sub, mo_coeff_all, c, &
701 mat_munu, gd_array, eps_filter)
702
703 END IF
704
705 DEALLOCATE (c)
706 CALL release_group_dist(gd_array)
707
708 CALL timestop(handle)
709
710 END SUBROUTINE replicate_mat_to_subgroup
711
712! **************************************************************************************************
713!> \brief ...
714!> \param para_env ...
715!> \param para_env_sub ...
716!> \param mo_coeff ...
717!> \param gd_array ...
718!> \param C ...
719! **************************************************************************************************
720 SUBROUTINE grep_rows_in_subgroups(para_env, para_env_sub, mo_coeff, gd_array, C)
721 TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_sub
722 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
723 TYPE(group_dist_d1_type), INTENT(OUT) :: gd_array
724 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
725 INTENT(OUT) :: c
726
727 CHARACTER(LEN=*), PARAMETER :: routinen = 'grep_rows_in_subgroups'
728
729 INTEGER :: handle, i_global, iib, j_global, jjb, max_row_col_local, my_mu_end, my_mu_size, &
730 my_mu_start, ncol_global, ncol_local, ncol_rec, nrow_global, nrow_local, nrow_rec, &
731 proc_receive_static, proc_send_static, proc_shift
732 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: local_col_row_info, rec_col_row_info
733 INTEGER, DIMENSION(:), POINTER :: col_indices, col_indices_rec, &
734 row_indices, row_indices_rec
735 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: local_c, rec_c
736 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
737 POINTER :: local_c_internal
738
739 CALL timeset(routinen, handle)
740
741 CALL cp_fm_get_info(matrix=mo_coeff, &
742 ncol_global=ncol_global, &
743 nrow_global=nrow_global, &
744 nrow_local=nrow_local, &
745 ncol_local=ncol_local, &
746 row_indices=row_indices, &
747 col_indices=col_indices, &
748 local_data=local_c_internal)
749
750 CALL create_group_dist(gd_array, para_env_sub%num_pe, nrow_global)
751 CALL get_group_dist(gd_array, para_env_sub%mepos, my_mu_start, my_mu_end, my_mu_size)
752
753 ! local storage for the C matrix
754 ALLOCATE (c(my_mu_size, ncol_global))
755 c = 0.0_dp
756
757 ALLOCATE (local_c(nrow_local, ncol_local))
758 local_c(:, :) = local_c_internal(1:nrow_local, 1:ncol_local)
759 NULLIFY (local_c_internal)
760
761 max_row_col_local = max(nrow_local, ncol_local)
762 CALL para_env%max(max_row_col_local)
763
764 ALLOCATE (local_col_row_info(0:max_row_col_local, 2))
765 local_col_row_info = 0
766 ! 0,1 nrows
767 local_col_row_info(0, 1) = nrow_local
768 local_col_row_info(1:nrow_local, 1) = row_indices(1:nrow_local)
769 ! 0,2 ncols
770 local_col_row_info(0, 2) = ncol_local
771 local_col_row_info(1:ncol_local, 2) = col_indices(1:ncol_local)
772
773 ALLOCATE (rec_col_row_info(0:max_row_col_local, 2))
774
775 ! accumulate data on C buffer starting from myself
776 DO iib = 1, nrow_local
777 i_global = row_indices(iib)
778 IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN
779 DO jjb = 1, ncol_local
780 j_global = col_indices(jjb)
781 c(i_global - my_mu_start + 1, j_global) = local_c(iib, jjb)
782 END DO
783 END IF
784 END DO
785
786 ! start ring communication for collecting the data from the other
787 proc_send_static = modulo(para_env%mepos + 1, para_env%num_pe)
788 proc_receive_static = modulo(para_env%mepos - 1, para_env%num_pe)
789 DO proc_shift = 1, para_env%num_pe - 1
790 ! first exchange information on the local data
791 rec_col_row_info = 0
792 CALL para_env%sendrecv(local_col_row_info, proc_send_static, rec_col_row_info, proc_receive_static)
793 nrow_rec = rec_col_row_info(0, 1)
794 ncol_rec = rec_col_row_info(0, 2)
795
796 ALLOCATE (row_indices_rec(nrow_rec))
797 row_indices_rec = rec_col_row_info(1:nrow_rec, 1)
798
799 ALLOCATE (col_indices_rec(ncol_rec))
800 col_indices_rec = rec_col_row_info(1:ncol_rec, 2)
801
802 ALLOCATE (rec_c(nrow_rec, ncol_rec))
803 rec_c = 0.0_dp
804
805 ! then send and receive the real data
806 CALL para_env%sendrecv(local_c, proc_send_static, rec_c, proc_receive_static)
807
808 ! accumulate the received data on C buffer
809 DO iib = 1, nrow_rec
810 i_global = row_indices_rec(iib)
811 IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN
812 DO jjb = 1, ncol_rec
813 j_global = col_indices_rec(jjb)
814 c(i_global - my_mu_start + 1, j_global) = rec_c(iib, jjb)
815 END DO
816 END IF
817 END DO
818
819 local_col_row_info(:, :) = rec_col_row_info
820 DEALLOCATE (local_c)
821 ALLOCATE (local_c(nrow_rec, ncol_rec))
822 local_c(:, :) = rec_c
823
824 DEALLOCATE (col_indices_rec)
825 DEALLOCATE (row_indices_rec)
826 DEALLOCATE (rec_c)
827 END DO
828
829 DEALLOCATE (local_c)
830 DEALLOCATE (local_col_row_info)
831 DEALLOCATE (rec_col_row_info)
832
833 CALL timestop(handle)
834
835 END SUBROUTINE grep_rows_in_subgroups
836
837! **************************************************************************************************
838!> \brief Encapsulate the building of dbcsr_matrices mo_coeff_(v,o,all)
839!> \param para_env_sub ...
840!> \param mo_coeff_to_build ...
841!> \param Cread ...
842!> \param mat_munu ...
843!> \param gd_array ...
844!> \param eps_filter ...
845!> \author Jan Wilhelm, Code by Mauro Del Ben
846! **************************************************************************************************
847 SUBROUTINE build_dbcsr_from_rows(para_env_sub, mo_coeff_to_build, Cread, &
848 mat_munu, gd_array, eps_filter)
849 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
850 TYPE(dbcsr_type) :: mo_coeff_to_build
851 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: cread
852 TYPE(dbcsr_type), INTENT(INOUT) :: mat_munu
853 TYPE(group_dist_d1_type), INTENT(IN) :: gd_array
854 REAL(kind=dp), INTENT(IN) :: eps_filter
855
856 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_dbcsr_from_rows'
857
858 INTEGER :: blk, col, col_offset, col_size, handle, i, i_global, j, j_global, my_mu_end, &
859 my_mu_start, ncol_global, proc_receive, proc_send, proc_shift, rec_mu_end, rec_mu_size, &
860 rec_mu_start, row, row_offset, row_size
861 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: rec_c
862 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block
863 TYPE(dbcsr_iterator_type) :: iter
864
865 CALL timeset(routinen, handle)
866
867 ncol_global = SIZE(cread, 2)
868
869 CALL get_group_dist(gd_array, para_env_sub%mepos, my_mu_start, my_mu_end)
870
871 CALL cp_dbcsr_m_by_n_from_row_template(mo_coeff_to_build, template=mat_munu, n=ncol_global, &
872 sym=dbcsr_type_no_symmetry, data_type=dbcsr_type_real_default)
873 CALL dbcsr_reserve_all_blocks(mo_coeff_to_build)
874
875 ! accumulate data on mo_coeff_to_build starting from myself
876 CALL dbcsr_iterator_start(iter, mo_coeff_to_build)
877 DO WHILE (dbcsr_iterator_blocks_left(iter))
878 CALL dbcsr_iterator_next_block(iter, row, col, data_block, blk, &
879 row_size=row_size, col_size=col_size, &
880 row_offset=row_offset, col_offset=col_offset)
881 DO i = 1, row_size
882 i_global = row_offset + i - 1
883 IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN
884 DO j = 1, col_size
885 j_global = col_offset + j - 1
886 data_block(i, j) = cread(i_global - my_mu_start + 1, col_offset + j - 1)
887 END DO
888 END IF
889 END DO
890 END DO
891 CALL dbcsr_iterator_stop(iter)
892
893 ! start ring communication in the subgroup for collecting the data from the other
894 ! proc (occupied)
895 DO proc_shift = 1, para_env_sub%num_pe - 1
896 proc_send = modulo(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
897 proc_receive = modulo(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
898
899 CALL get_group_dist(gd_array, proc_receive, rec_mu_start, rec_mu_end, rec_mu_size)
900
901 ALLOCATE (rec_c(rec_mu_size, ncol_global))
902 rec_c = 0.0_dp
903
904 ! then send and receive the real data
905 CALL para_env_sub%sendrecv(cread, proc_send, rec_c, proc_receive)
906
907 ! accumulate data on mo_coeff_to_build the data received from proc_rec
908 CALL dbcsr_iterator_start(iter, mo_coeff_to_build)
909 DO WHILE (dbcsr_iterator_blocks_left(iter))
910 CALL dbcsr_iterator_next_block(iter, row, col, data_block, blk, &
911 row_size=row_size, col_size=col_size, &
912 row_offset=row_offset, col_offset=col_offset)
913 DO i = 1, row_size
914 i_global = row_offset + i - 1
915 IF (i_global >= rec_mu_start .AND. i_global <= rec_mu_end) THEN
916 DO j = 1, col_size
917 j_global = col_offset + j - 1
918 data_block(i, j) = rec_c(i_global - rec_mu_start + 1, col_offset + j - 1)
919 END DO
920 END IF
921 END DO
922 END DO
923 CALL dbcsr_iterator_stop(iter)
924
925 DEALLOCATE (rec_c)
926
927 END DO
928 CALL dbcsr_filter(mo_coeff_to_build, eps_filter)
929
930 CALL timestop(handle)
931
932 END SUBROUTINE build_dbcsr_from_rows
933
934! **************************************************************************************************
935!> \brief Encapsulate the building of dbcsr_matrix mat_munu
936!> \param mat_munu ...
937!> \param qs_env ...
938!> \param eps_grid ...
939!> \param blacs_env_sub ...
940!> \param do_ri_aux_basis ...
941!> \param do_mixed_basis ...
942!> \param group_size_prim ...
943!> \param do_alloc_blocks_from_nbl ...
944!> \param do_kpoints ...
945!> \param sab_orb_sub ...
946!> \param dbcsr_sym_type ...
947!> \author Jan Wilhelm, code by Mauro Del Ben
948! **************************************************************************************************
949 SUBROUTINE create_mat_munu(mat_munu, qs_env, eps_grid, blacs_env_sub, &
950 do_ri_aux_basis, do_mixed_basis, group_size_prim, &
951 do_alloc_blocks_from_nbl, do_kpoints, sab_orb_sub, dbcsr_sym_type)
952
953 TYPE(dbcsr_p_type), INTENT(OUT) :: mat_munu
954 TYPE(qs_environment_type), POINTER :: qs_env
955 REAL(kind=dp) :: eps_grid
956 TYPE(cp_blacs_env_type), POINTER :: blacs_env_sub
957 LOGICAL, INTENT(IN), OPTIONAL :: do_ri_aux_basis, do_mixed_basis
958 INTEGER, INTENT(IN), OPTIONAL :: group_size_prim
959 LOGICAL, INTENT(IN), OPTIONAL :: do_alloc_blocks_from_nbl, do_kpoints
960 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
961 OPTIONAL, POINTER :: sab_orb_sub
962 CHARACTER, OPTIONAL :: dbcsr_sym_type
963
964 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_mat_munu'
965
966 CHARACTER :: my_dbcsr_sym_type
967 INTEGER :: handle, ikind, natom, nkind
968 INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
969 LOGICAL :: my_do_alloc_blocks_from_nbl, &
970 my_do_kpoints, my_do_mixed_basis, &
971 my_do_ri_aux_basis
972 LOGICAL, ALLOCATABLE, DIMENSION(:) :: orb_present
973 REAL(dp), ALLOCATABLE, DIMENSION(:) :: orb_radius
974 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
975 REAL(kind=dp) :: subcells
976 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
977 TYPE(cell_type), POINTER :: cell
978 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist_sub
979 TYPE(dft_control_type), POINTER :: dft_control
980 TYPE(distribution_1d_type), POINTER :: local_molecules_sub, local_particles_sub
981 TYPE(distribution_2d_type), POINTER :: distribution_2d_sub
982 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_ri_aux
983 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
984 TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
985 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
986 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
987 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
988 POINTER :: my_sab_orb_sub
989 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
990 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
991
992 CALL timeset(routinen, handle)
993
994 NULLIFY (basis_set_ri_aux)
995
996 my_do_ri_aux_basis = .false.
997 IF (PRESENT(do_ri_aux_basis)) THEN
998 my_do_ri_aux_basis = do_ri_aux_basis
999 END IF
1000
1001 my_do_mixed_basis = .false.
1002 IF (PRESENT(do_mixed_basis)) THEN
1003 my_do_mixed_basis = do_mixed_basis
1004 END IF
1005
1006 my_do_alloc_blocks_from_nbl = .false.
1007 IF (PRESENT(do_alloc_blocks_from_nbl)) THEN
1008 my_do_alloc_blocks_from_nbl = do_alloc_blocks_from_nbl
1009 END IF
1010
1011 my_do_kpoints = .false.
1012 IF (PRESENT(do_kpoints)) THEN
1013 my_do_kpoints = do_kpoints
1014 END IF
1015
1016 my_dbcsr_sym_type = dbcsr_type_no_symmetry
1017 IF (PRESENT(dbcsr_sym_type)) THEN
1018 my_dbcsr_sym_type = dbcsr_sym_type
1019 END IF
1020
1021 CALL get_qs_env(qs_env, &
1022 qs_kind_set=qs_kind_set, &
1023 cell=cell, &
1024 particle_set=particle_set, &
1025 atomic_kind_set=atomic_kind_set, &
1026 molecule_set=molecule_set, &
1027 molecule_kind_set=molecule_kind_set, &
1028 dft_control=dft_control)
1029
1030 IF (my_do_kpoints) THEN
1031 ! please choose EPS_PGF_ORB in QS section smaller than EPS_GRID in WFC_GPW section
1032 IF (eps_grid < dft_control%qs_control%eps_pgf_orb) THEN
1033 eps_grid = dft_control%qs_control%eps_pgf_orb
1034 cpwarn("WFC_GPW%EPS_GRID has been set to QS%EPS_PGF_ORB")
1035 END IF
1036 END IF
1037
1038 ! hack hack hack XXXXXXXXXXXXXXX ... to be fixed
1039 dft_control%qs_control%eps_pgf_orb = eps_grid
1040 dft_control%qs_control%eps_rho_rspace = eps_grid
1041 dft_control%qs_control%eps_gvg_rspace = eps_grid
1042 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1043
1044 ! get a distribution_1d
1045 NULLIFY (local_particles_sub, local_molecules_sub)
1046 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1047 particle_set=particle_set, &
1048 local_particles=local_particles_sub, &
1049 molecule_kind_set=molecule_kind_set, &
1050 molecule_set=molecule_set, &
1051 local_molecules=local_molecules_sub, &
1052 force_env_section=qs_env%input)
1053
1054 ! get a distribution_2d
1055 NULLIFY (distribution_2d_sub)
1056 CALL distribute_molecules_2d(cell=cell, &
1057 atomic_kind_set=atomic_kind_set, &
1058 qs_kind_set=qs_kind_set, &
1059 particle_set=particle_set, &
1060 molecule_kind_set=molecule_kind_set, &
1061 molecule_set=molecule_set, &
1062 distribution_2d=distribution_2d_sub, &
1063 blacs_env=blacs_env_sub, &
1064 force_env_section=qs_env%input)
1065
1066 ! Build the sub orbital-orbital overlap neighbor lists
1067 CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
1068 nkind = SIZE(atomic_kind_set)
1069 ALLOCATE (atom2d(nkind))
1070
1071 CALL atom2d_build(atom2d, local_particles_sub, distribution_2d_sub, atomic_kind_set, &
1072 molecule_set, molecule_only=.false., particle_set=particle_set)
1073
1074 ALLOCATE (orb_present(nkind))
1075 ALLOCATE (orb_radius(nkind))
1076 ALLOCATE (pair_radius(nkind, nkind))
1077
1078 DO ikind = 1, nkind
1079 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
1080 IF (ASSOCIATED(orb_basis_set)) THEN
1081 orb_present(ikind) = .true.
1082 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
1083 ELSE
1084 orb_present(ikind) = .false.
1085 orb_radius(ikind) = 0.0_dp
1086 END IF
1087 END DO
1088
1089 CALL pair_radius_setup(orb_present, orb_present, orb_radius, orb_radius, pair_radius)
1090
1091 IF (PRESENT(sab_orb_sub)) THEN
1092 NULLIFY (sab_orb_sub)
1093 ! for cubic RPA/GW with kpoints, we need all neighbors and not only the symmetric ones
1094 IF (my_do_kpoints) THEN
1095 CALL build_neighbor_lists(sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1096 mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb_sub", &
1097 symmetric=.false.)
1098 ELSE
1099 CALL build_neighbor_lists(sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1100 mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb_sub")
1101 END IF
1102 ELSE
1103 NULLIFY (my_sab_orb_sub)
1104 ! for cubic RPA/GW with kpoints, we need all neighbors and not only the symmetric ones
1105 IF (my_do_kpoints) THEN
1106 CALL build_neighbor_lists(my_sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1107 mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb_sub", &
1108 symmetric=.false.)
1109 ELSE
1110 CALL build_neighbor_lists(my_sab_orb_sub, particle_set, atom2d, cell, pair_radius, &
1111 mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb_sub")
1112 END IF
1113 END IF
1114 CALL atom2d_cleanup(atom2d)
1115 DEALLOCATE (atom2d)
1116 DEALLOCATE (orb_present, orb_radius, pair_radius)
1117
1118 ! a dbcsr_dist
1119 ALLOCATE (dbcsr_dist_sub)
1120 CALL cp_dbcsr_dist2d_to_dist(distribution_2d_sub, dbcsr_dist_sub)
1121
1122 ! build a dbcsr matrix the hard way
1123 natom = SIZE(particle_set)
1124 ALLOCATE (row_blk_sizes(natom))
1125 IF (my_do_ri_aux_basis) THEN
1126
1127 ALLOCATE (basis_set_ri_aux(nkind))
1128 CALL basis_set_list_setup(basis_set_ri_aux, "RI_AUX", qs_kind_set)
1129 CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes, basis=basis_set_ri_aux)
1130 DEALLOCATE (basis_set_ri_aux)
1131
1132 ELSE IF (my_do_mixed_basis) THEN
1133
1134 ALLOCATE (basis_set_ri_aux(nkind))
1135 CALL basis_set_list_setup(basis_set_ri_aux, "RI_AUX", qs_kind_set)
1136 CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes, basis=basis_set_ri_aux)
1137 DEALLOCATE (basis_set_ri_aux)
1138
1139 ALLOCATE (col_blk_sizes(natom))
1140
1141 CALL get_particle_set(particle_set, qs_kind_set, nsgf=col_blk_sizes)
1142 col_blk_sizes = col_blk_sizes*group_size_prim
1143
1144 ELSE
1145 CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes)
1146 END IF
1147
1148 NULLIFY (mat_munu%matrix)
1149 ALLOCATE (mat_munu%matrix)
1150
1151 IF (my_do_ri_aux_basis) THEN
1152
1153 CALL dbcsr_create(matrix=mat_munu%matrix, &
1154 name="(ai|munu)", &
1155 dist=dbcsr_dist_sub, matrix_type=my_dbcsr_sym_type, &
1156 row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes, &
1157 nze=0)
1158
1159 ELSE IF (my_do_mixed_basis) THEN
1160
1161 CALL dbcsr_create(matrix=mat_munu%matrix, &
1162 name="(ai|munu)", &
1163 dist=dbcsr_dist_sub, matrix_type=my_dbcsr_sym_type, &
1164 row_blk_size=row_blk_sizes, col_blk_size=col_blk_sizes, &
1165 nze=0)
1166
1167 ELSE
1168
1169 CALL dbcsr_create(matrix=mat_munu%matrix, &
1170 name="(ai|munu)", &
1171 dist=dbcsr_dist_sub, matrix_type=my_dbcsr_sym_type, &
1172 row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes, &
1173 nze=0)
1174
1175 IF (my_do_alloc_blocks_from_nbl) THEN
1176
1177 IF (PRESENT(sab_orb_sub)) THEN
1178 CALL cp_dbcsr_alloc_block_from_nbl(mat_munu%matrix, sab_orb_sub)
1179 ELSE
1180 CALL cp_dbcsr_alloc_block_from_nbl(mat_munu%matrix, my_sab_orb_sub)
1181 END IF
1182
1183 END IF
1184
1185 END IF
1186
1187 DEALLOCATE (row_blk_sizes)
1188
1189 IF (my_do_mixed_basis) THEN
1190 DEALLOCATE (col_blk_sizes)
1191 END IF
1192
1193 CALL dbcsr_distribution_release(dbcsr_dist_sub)
1194 DEALLOCATE (dbcsr_dist_sub)
1195
1196 CALL distribution_2d_release(distribution_2d_sub)
1197
1198 CALL distribution_1d_release(local_particles_sub)
1199 CALL distribution_1d_release(local_molecules_sub)
1200
1201 IF (.NOT. PRESENT(sab_orb_sub)) THEN
1202 CALL release_neighbor_list_sets(my_sab_orb_sub)
1203 END IF
1204
1205 CALL timestop(handle)
1206
1207 END SUBROUTINE create_mat_munu
1208
1209! **************************************************************************************************
1210!> \brief ...
1211!> \param mat_P_global ...
1212!> \param qs_env ...
1213!> \param mp2_env ...
1214!> \param para_env ...
1215! **************************************************************************************************
1216 SUBROUTINE create_matrix_p(mat_P_global, qs_env, mp2_env, para_env)
1217
1218 TYPE(dbcsr_p_type), INTENT(OUT) :: mat_p_global
1219 TYPE(qs_environment_type), POINTER :: qs_env
1220 TYPE(mp2_type) :: mp2_env
1221 TYPE(mp_para_env_type), POINTER :: para_env
1222
1223 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_matrix_P'
1224
1225 INTEGER :: blacs_grid_layout, handle
1226 LOGICAL :: blacs_repeatable
1227 TYPE(cp_blacs_env_type), POINTER :: blacs_env_global
1228
1229 CALL timeset(routinen, handle)
1230
1231 blacs_grid_layout = blacs_grid_square
1232 blacs_repeatable = .true.
1233 NULLIFY (blacs_env_global)
1234 CALL cp_blacs_env_create(blacs_env_global, para_env, &
1235 blacs_grid_layout, &
1236 blacs_repeatable)
1237
1238 CALL create_mat_munu(mat_p_global, qs_env, mp2_env%mp2_gpw%eps_grid, &
1239 blacs_env_global, do_ri_aux_basis=.true., &
1240 do_kpoints=mp2_env%ri_rpa_im_time%do_im_time_kpoints)
1241
1242 CALL dbcsr_reserve_all_blocks(mat_p_global%matrix)
1243 CALL cp_blacs_env_release(blacs_env_global)
1244
1245 CALL timestop(handle)
1246
1247 END SUBROUTINE
1248
1249! **************************************************************************************************
1250!> \brief ...
1251!> \param dft_control ...
1252!> \param eps_pgf_orb_old ...
1253!> \param eps_rho_rspace_old ...
1254!> \param eps_gvg_rspace_old ...
1255! **************************************************************************************************
1256 PURE SUBROUTINE get_eps_old(dft_control, eps_pgf_orb_old, eps_rho_rspace_old, eps_gvg_rspace_old)
1257
1258 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1259 REAL(kind=dp), INTENT(OUT) :: eps_pgf_orb_old, eps_rho_rspace_old, &
1260 eps_gvg_rspace_old
1261
1262 ! re-init the radii to be able to generate pair lists with MP2-appropriate screening
1263 eps_pgf_orb_old = dft_control%qs_control%eps_pgf_orb
1264 eps_rho_rspace_old = dft_control%qs_control%eps_rho_rspace
1265 eps_gvg_rspace_old = dft_control%qs_control%eps_gvg_rspace
1266
1267 END SUBROUTINE get_eps_old
1268
1269END 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:117
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
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)
...
Definition basis_set_types.F:615
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:282
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_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:611
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, data_type)
Utility function to create dbcsr matrix, m x n matrix (n arbitrary) with the same processor grid and ...
Definition cp_dbcsr_operations.F:1156
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:1016
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::do_eri_os
integer, parameter, public do_eri_os
Definition input_constants.F:1226
input_constants::ri_mp2_method_gpw
integer, parameter, public ri_mp2_method_gpw
Definition input_constants.F:1046
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:801
input_constants::mp2_method_gpw
integer, parameter, public mp2_method_gpw
Definition input_constants.F:1046
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:801
input_constants::eri_default
integer, parameter, public eri_default
Definition input_constants.F:1226
input_constants::ri_default
integer, parameter, public ri_default
Definition input_constants.F:801
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:801
input_constants::do_eri_gpw
integer, parameter, public do_eri_gpw
Definition input_constants.F:1226
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:1040
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:45
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:106
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, nmo, 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:161
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, mo_coeff, 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:102
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:721
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:849
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:952
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, mo_coeff, 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, 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, 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:198
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:81
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, nmo, homo, 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:114
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_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, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
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, 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_r3d_rs_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_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:451
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:1097
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:1618
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:1020
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, 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:181
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, nmo, homo, eigenval)
Single excitations energy corrections for RPA.
Definition rpa_rse.F:93
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:93
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:71
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:559
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
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:367
hfx_types::hfx_compression_type
Definition hfx_types.F:351
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:138
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:317
mp2_types::three_dim_real_array
Definition mp2_types.F:91
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
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:135
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