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rpa_main.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 Routines to calculate RI-RPA energy
10!> \par History
11!> 06.2012 created [Mauro Del Ben]
12!> 04.2015 GW routines added [Jan Wilhelm]
13!> 10.2015 Cubic-scaling RPA routines added [Jan Wilhelm]
14!> 10.2018 Cubic-scaling SOS-MP2 added [Frederick Stein]
15!> 03.2019 Refactoring [Frederick Stein]
16! **************************************************************************************************
17MODULE rpa_main
18 USE bibliography, ONLY: &
19 bates2013, delben2013, delben2015, freeman1977, gruneis2009, ren2011, ren2013, &
20 wilhelm2016a, wilhelm2016b, wilhelm2017, wilhelm2018, cite_reference
21 USE bse_main, ONLY: start_bse_calculation
22 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
23 cp_blacs_env_release,&
24 cp_blacs_env_type
25 USE cp_cfm_types, ONLY: cp_cfm_type
26 USE cp_dbcsr_api, ONLY: dbcsr_add,&
27 dbcsr_clear,&
28 dbcsr_get_info,&
29 dbcsr_p_type,&
30 dbcsr_type
31 USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
32 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
33 cp_fm_struct_release,&
34 cp_fm_struct_type
35 USE cp_fm_types, ONLY: cp_fm_create,&
36 cp_fm_get_info,&
37 cp_fm_release,&
38 cp_fm_set_all,&
39 cp_fm_to_fm,&
40 cp_fm_type
41 USE dbt_api, ONLY: dbt_type
42 USE dgemm_counter_types, ONLY: dgemm_counter_init,&
43 dgemm_counter_type,&
44 dgemm_counter_write
45 USE group_dist_types, ONLY: create_group_dist,&
46 get_group_dist,&
47 group_dist_d1_type,&
48 maxsize,&
49 release_group_dist
50 USE hfx_types, ONLY: block_ind_type,&
51 hfx_compression_type
52 USE input_constants, ONLY: rpa_exchange_axk,&
53 rpa_exchange_none,&
54 rpa_exchange_sosex,&
55 sigma_none,&
56 wfc_mm_style_gemm
57 USE input_section_types, ONLY: section_vals_type,&
58 section_vals_val_set
59 USE kinds, ONLY: dp,&
60 int_8
61 USE kpoint_types, ONLY: get_kpoint_info,&
62 kpoint_env_type,&
63 kpoint_type
64 USE machine, ONLY: m_flush,&
65 m_memory
66 USE mathconstants, ONLY: pi,&
67 z_zero
68 USE message_passing, ONLY: mp_comm_type,&
69 mp_para_env_release,&
70 mp_para_env_type
71 USE minimax_exp, ONLY: check_exp_minimax_range
72 USE mp2_laplace, ONLY: sos_mp2_postprocessing
73 USE mp2_ri_grad_util, ONLY: array2fm
74 USE mp2_types, ONLY: mp2_type,&
75 three_dim_real_array,&
76 two_dim_int_array,&
77 two_dim_real_array
78 USE qs_environment_types, ONLY: get_qs_env,&
79 qs_environment_type
80 USE qs_mo_types, ONLY: get_mo_set,&
81 mo_set_type
82 USE rpa_exchange, ONLY: rpa_exchange_needed_mem,&
83 rpa_exchange_work_type
84 USE rpa_grad, ONLY: rpa_grad_copy_q,&
85 rpa_grad_create,&
86 rpa_grad_finalize,&
87 rpa_grad_matrix_operations,&
88 rpa_grad_needed_mem,&
89 rpa_grad_type
90 USE rpa_gw, ONLY: allocate_matrices_gw,&
91 allocate_matrices_gw_im_time,&
92 compute_gw_self_energy,&
93 compute_qp_energies,&
94 compute_w_cubic_gw,&
95 deallocate_matrices_gw,&
96 deallocate_matrices_gw_im_time,&
97 get_fermi_level_offset
98 USE rpa_gw_ic, ONLY: calculate_ic_correction
99 USE rpa_gw_kpoints_util, ONLY: get_bandstruc_and_k_dependent_mos,&
100 invert_eps_compute_w_and_erpa_kp
101 USE rpa_im_time, ONLY: compute_mat_p_omega,&
102 zero_mat_p_omega
103 USE rpa_im_time_force_methods, ONLY: calc_laplace_loop_forces,&
104 calc_post_loop_forces,&
105 calc_rpa_loop_forces,&
106 init_im_time_forces,&
107 keep_initial_quad
108 USE rpa_im_time_force_types, ONLY: im_time_force_release,&
109 im_time_force_type
110 USE rpa_sigma_functional, ONLY: finalize_rpa_sigma,&
111 rpa_sigma_create,&
112 rpa_sigma_matrix_spectral,&
113 rpa_sigma_type
114 USE rpa_util, ONLY: q_trace_and_add_unit_matrix,&
115 alloc_im_time,&
116 calc_mat_q,&
117 compute_erpa_by_freq_int,&
118 contract_p_omega_with_mat_l,&
119 dealloc_im_time,&
120 remove_scaling_factor_rpa
121 USE time_frequency_grids, ONLY: build_clenshaw_grid,&
122 build_minimax_time_frequency_grid,&
123 time_frequency_grid_release,&
124 time_frequency_grid_type
125 USE util, ONLY: get_limit
126#include "./base/base_uses.f90"
127
128 IMPLICIT NONE
129
130 PRIVATE
131
132 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rpa_main'
133
134 PUBLIC :: rpa_ri_compute_en
135
136CONTAINS
137
138! **************************************************************************************************
139!> \brief ...
140!> \param qs_env ...
141!> \param Erpa ...
142!> \param mp2_env ...
143!> \param BIb_C ...
144!> \param BIb_C_gw ...
145!> \param BIb_C_bse_ij ...
146!> \param BIb_C_bse_ab ...
147!> \param para_env ...
148!> \param para_env_sub ...
149!> \param color_sub ...
150!> \param gd_array ...
151!> \param gd_B_virtual ...
152!> \param gd_B_all ...
153!> \param gd_B_occ_bse ...
154!> \param gd_B_virt_bse ...
155!> \param mo_coeff ...
156!> \param fm_matrix_PQ ...
157!> \param fm_matrix_L_kpoints ...
158!> \param fm_matrix_Minv_L_kpoints ...
159!> \param fm_matrix_Minv ...
160!> \param fm_matrix_Minv_Vtrunc_Minv ...
161!> \param kpoints ...
162!> \param Eigenval ...
163!> \param nmo ...
164!> \param homo ...
165!> \param dimen_RI ...
166!> \param dimen_RI_red ...
167!> \param gw_corr_lev_occ ...
168!> \param gw_corr_lev_virt ...
169!> \param bse_lev_virt ...
170!> \param unit_nr ...
171!> \param do_ri_sos_laplace_mp2 ...
172!> \param my_do_gw ...
173!> \param do_im_time ...
174!> \param do_bse ...
175!> \param matrix_s ...
176!> \param mat_munu ...
177!> \param mat_P_global ...
178!> \param t_3c_M ...
179!> \param t_3c_O ...
180!> \param t_3c_O_compressed ...
181!> \param t_3c_O_ind ...
182!> \param starts_array_mc ...
183!> \param ends_array_mc ...
184!> \param starts_array_mc_block ...
185!> \param ends_array_mc_block ...
186!> \param calc_forces ...
187! **************************************************************************************************
188 SUBROUTINE rpa_ri_compute_en(qs_env, Erpa, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, &
189 para_env, para_env_sub, color_sub, &
190 gd_array, gd_B_virtual, gd_B_all, gd_B_occ_bse, gd_B_virt_bse, &
191 mo_coeff, fm_matrix_PQ, fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, &
192 fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, kpoints, &
193 Eigenval, nmo, homo, dimen_RI, dimen_RI_red, gw_corr_lev_occ, gw_corr_lev_virt, &
194 bse_lev_virt, &
195 unit_nr, do_ri_sos_laplace_mp2, my_do_gw, do_im_time, do_bse, matrix_s, &
196 mat_munu, mat_P_global, t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
197 starts_array_mc, ends_array_mc, &
198 starts_array_mc_block, ends_array_mc_block, calc_forces)
199
200 TYPE(qs_environment_type), POINTER :: qs_env
201 REAL(kind=dp), INTENT(OUT) :: erpa
202 TYPE(mp2_type), INTENT(INOUT) :: mp2_env
203 TYPE(three_dim_real_array), DIMENSION(:), &
204 INTENT(INOUT) :: bib_c, bib_c_gw, bib_c_bse_ij, &
205 bib_c_bse_ab
206 TYPE(mp_para_env_type), POINTER :: para_env, para_env_sub
207 INTEGER, INTENT(INOUT) :: color_sub
208 TYPE(group_dist_d1_type), INTENT(INOUT) :: gd_array
209 TYPE(group_dist_d1_type), DIMENSION(:), &
210 INTENT(INOUT) :: gd_b_virtual
211 TYPE(group_dist_d1_type), INTENT(INOUT) :: gd_b_all
212 TYPE(group_dist_d1_type), DIMENSION(:), &
213 INTENT(INOUT) :: gd_b_occ_bse, gd_b_virt_bse
214 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_coeff
215 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_pq
216 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, &
217 fm_matrix_minv_l_kpoints, &
218 fm_matrix_minv, &
219 fm_matrix_minv_vtrunc_minv
220 TYPE(kpoint_type), POINTER :: kpoints
221 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
222 INTENT(INOUT) :: eigenval
223 INTEGER, INTENT(IN) :: nmo
224 INTEGER, DIMENSION(:), INTENT(IN) :: homo
225 INTEGER, INTENT(IN) :: dimen_ri, dimen_ri_red
226 INTEGER, DIMENSION(:), INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt, &
227 bse_lev_virt
228 INTEGER, INTENT(IN) :: unit_nr
229 LOGICAL, INTENT(IN) :: do_ri_sos_laplace_mp2, my_do_gw, &
230 do_im_time, do_bse
231 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
232 TYPE(dbcsr_p_type), INTENT(IN) :: mat_munu
233 TYPE(dbcsr_p_type), INTENT(INOUT) :: mat_p_global
234 TYPE(dbt_type) :: t_3c_m
235 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_o
236 TYPE(hfx_compression_type), ALLOCATABLE, &
237 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_compressed
238 TYPE(block_ind_type), ALLOCATABLE, &
239 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_ind
240 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(IN) :: starts_array_mc, ends_array_mc, &
241 starts_array_mc_block, &
242 ends_array_mc_block
243 LOGICAL, INTENT(IN) :: calc_forces
244
245 CHARACTER(LEN=*), PARAMETER :: routinen = 'rpa_ri_compute_en'
246
247 INTEGER :: best_integ_group_size, best_num_integ_point, color_rpa_group, dimen_nm_gw, &
248 dimen_virt_square, handle, handle2, handle3, ierr, iib, input_num_integ_groups, &
249 integ_group_size, ispin, jjb, min_integ_group_size, my_group_l_end, my_group_l_size, &
250 my_group_l_start, my_nm_gw_end, my_nm_gw_size, my_nm_gw_start, ncol_block_mat, ngroup, &
251 nrow_block_mat, nspins, num_integ_group, num_integ_points, pos_integ_group
252 INTEGER(KIND=int_8) :: mem
253 INTEGER, ALLOCATABLE, DIMENSION(:) :: dimen_homo_square, dimen_ia, my_ab_comb_bse_end, &
254 my_ab_comb_bse_size, my_ab_comb_bse_start, my_ia_end, my_ia_size, my_ia_start, &
255 my_ij_comb_bse_end, my_ij_comb_bse_size, my_ij_comb_bse_start, virtual
256 LOGICAL :: do_kpoints_from_gamma, do_minimax_quad, &
257 my_open_shell, skip_integ_group_opt
258 REAL(kind=dp) :: allowed_memory, avail_mem, e_range, emax, emin, mem_for_iak, mem_for_qk, &
259 mem_min, mem_per_group, mem_per_rank, mem_per_repl, mem_real
260 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: eigenval_kp
261 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_mat_q, fm_mat_q_gemm, fm_mat_s, &
262 fm_mat_s_ab_bse, fm_mat_s_gw, &
263 fm_mat_s_ij_bse
264 TYPE(cp_fm_type), DIMENSION(1) :: fm_mat_r_gw
265 TYPE(mp_para_env_type), POINTER :: para_env_rpa
266 TYPE(two_dim_real_array), ALLOCATABLE, &
267 DIMENSION(:) :: bib_c_2d, bib_c_2d_bse_ab, &
268 bib_c_2d_bse_ij, bib_c_2d_gw
269
270 CALL timeset(routinen, handle)
271
272 CALL cite_reference(delben2013)
273 CALL cite_reference(delben2015)
274
275 IF (mp2_env%ri_rpa%exchange_correction == rpa_exchange_axk) THEN
276 CALL cite_reference(bates2013)
277 ELSE IF (mp2_env%ri_rpa%exchange_correction == rpa_exchange_sosex) THEN
278 CALL cite_reference(freeman1977)
279 CALL cite_reference(gruneis2009)
280 END IF
281 IF (mp2_env%ri_rpa%do_rse) THEN
282 CALL cite_reference(ren2011)
283 CALL cite_reference(ren2013)
284 END IF
285
286 IF (my_do_gw) THEN
287 CALL cite_reference(wilhelm2016a)
288 CALL cite_reference(wilhelm2017)
289 CALL cite_reference(wilhelm2018)
290 END IF
291
292 IF (do_im_time) THEN
293 CALL cite_reference(wilhelm2016b)
294 END IF
295
296 nspins = SIZE(homo)
297 my_open_shell = (nspins == 2)
298 ALLOCATE (virtual(nspins), dimen_ia(nspins), my_ia_end(nspins), my_ia_start(nspins), my_ia_size(nspins))
299 virtual(:) = nmo - homo(:)
300 dimen_ia(:) = virtual(:)*homo(:)
301
302 ALLOCATE (eigenval_kp(nmo, 1, nspins))
303 eigenval_kp(:, 1, :) = eigenval(:, :)
304
305 IF (do_im_time) mp2_env%ri_rpa%minimax_quad = .true.
306 do_minimax_quad = mp2_env%ri_rpa%minimax_quad
307
308 IF (do_ri_sos_laplace_mp2) THEN
309 num_integ_points = mp2_env%ri_laplace%n_quadrature
310 input_num_integ_groups = mp2_env%ri_laplace%num_integ_groups
311
312 ! check the range for the minimax approximation
313 e_range = mp2_env%e_range
314 IF (mp2_env%e_range <= 1.0_dp .OR. mp2_env%e_gap <= 0.0_dp) THEN
315 emin = huge(dp)
316 emax = 0.0_dp
317 DO ispin = 1, nspins
318 IF (homo(ispin) > 0) THEN
319 emin = min(emin, 2.0_dp*(eigenval(homo(ispin) + 1, ispin) - eigenval(homo(ispin), ispin)))
320 emax = max(emax, 2.0_dp*(maxval(eigenval(:, ispin)) - minval(eigenval(:, ispin))))
321 END IF
322 END DO
323 e_range = emax/emin
324 END IF
325 IF (e_range < 2.0_dp) e_range = 2.0_dp
326 ierr = 0
327 CALL check_exp_minimax_range(num_integ_points, e_range, ierr)
328 IF (ierr /= 0) THEN
329 jjb = num_integ_points - 1
330 DO iib = 1, jjb
331 num_integ_points = num_integ_points - 1
332 ierr = 0
333 CALL check_exp_minimax_range(num_integ_points, e_range, ierr)
334 IF (ierr == 0) EXIT
335 END DO
336 END IF
337 cpassert(num_integ_points >= 1)
338 ELSE
339 num_integ_points = mp2_env%ri_rpa%rpa_num_quad_points
340 input_num_integ_groups = mp2_env%ri_rpa%rpa_num_integ_groups
341 IF (my_do_gw .AND. do_minimax_quad) THEN
342 IF (num_integ_points > 34) THEN
343 IF (unit_nr > 0) THEN
344 CALL cp_warn(__location__, &
345 "The required number of quadrature point exceeds the maximum possible in the "// &
346 "Minimax quadrature scheme. The number of quadrature point has been reset to 30.")
347 END IF
348 num_integ_points = 30
349 END IF
350 ELSE
351 IF (do_minimax_quad .AND. num_integ_points > 20) THEN
352 IF (unit_nr > 0) THEN
353 CALL cp_warn(__location__, &
354 "The required number of quadrature point exceeds the maximum possible in the "// &
355 "Minimax quadrature scheme. The number of quadrature point has been reset to 20.")
356 END IF
357 num_integ_points = 20
358 END IF
359 END IF
360 END IF
361 allowed_memory = mp2_env%mp2_memory
362
363 CALL get_group_dist(gd_array, color_sub, my_group_l_start, my_group_l_end, my_group_l_size)
364
365 ngroup = para_env%num_pe/para_env_sub%num_pe
366
367 ! for imaginary time or periodic GW or BSE, we use all processors for a single frequency/time point
368 IF (do_im_time .OR. mp2_env%ri_g0w0%do_periodic .OR. do_bse) THEN
369
370 integ_group_size = ngroup
371 best_num_integ_point = num_integ_points
372
373 ELSE
374
375 ! Calculate available memory and create integral group according to that
376 ! mem_for_iaK is the memory needed for storing the 3 centre integrals
377 mem_for_iak = real(sum(dimen_ia), kind=dp)*dimen_ri_red*8.0_dp/(1024_dp**2)
378 mem_for_qk = real(dimen_ri_red, kind=dp)*nspins*dimen_ri_red*8.0_dp/(1024_dp**2)
379
380 CALL m_memory(mem)
381 mem_real = (mem + 1024*1024 - 1)/(1024*1024)
382 CALL para_env%min(mem_real)
383
384 mem_per_rank = 0.0_dp
385
386 ! B_ia_P
387 mem_per_repl = mem_for_iak
388 ! Q (regular and for dgemm)
389 mem_per_repl = mem_per_repl + 2.0_dp*mem_for_qk
390
391 IF (calc_forces) CALL rpa_grad_needed_mem(homo, virtual, dimen_ri_red, mem_per_rank, mem_per_repl, do_ri_sos_laplace_mp2)
392 CALL rpa_exchange_needed_mem(mp2_env, homo, virtual, dimen_ri_red, para_env, mem_per_rank, mem_per_repl)
393
394 mem_min = mem_per_repl/para_env%num_pe + mem_per_rank
395
396 IF (unit_nr > 0) THEN
397 WRITE (unit_nr, '(T3,A,T68,F9.2,A4)') 'RI_INFO| Minimum required memory per MPI process:', mem_min, ' MiB'
398 WRITE (unit_nr, '(T3,A,T68,F9.2,A4)') 'RI_INFO| Available memory per MPI process:', mem_real, ' MiB'
399 END IF
400
401 ! Use only the allowed amount of memory
402 mem_real = min(mem_real, allowed_memory)
403 ! For the memory estimate, we require the amount of required memory per replication group and the available memory
404 mem_real = mem_real - mem_per_rank
405
406 mem_per_group = mem_real*para_env_sub%num_pe
407
408 ! here we try to find the best rpa/laplace group size
409 skip_integ_group_opt = .false.
410
411 ! Check the input number of integration groups
412 IF (input_num_integ_groups > 0) THEN
413 IF (num_integ_points < input_num_integ_groups) THEN
414 IF (mod(ngroup, input_num_integ_groups) == 0) THEN
415 best_integ_group_size = ngroup/input_num_integ_groups
416 best_num_integ_point = (num_integ_points + input_num_integ_groups - 1)/input_num_integ_groups
417 skip_integ_group_opt = .true.
418 ELSE
419 IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Total number of groups not multiple of NUM_INTEG_GROUPS'
420 END IF
421 ELSE
422 IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Too many integration groups for the given number of quadrature points'
423 END IF
424 END IF
425
426 IF (.NOT. skip_integ_group_opt) THEN
427 best_integ_group_size = ngroup
428 best_num_integ_point = num_integ_points
429
430 min_integ_group_size = max(1, ngroup/num_integ_points)
431
432 integ_group_size = min_integ_group_size - 1
433 DO iib = min_integ_group_size + 1, ngroup
434 integ_group_size = integ_group_size + 1
435
436 ! check that the ngroup is a multiple of integ_group_size
437 IF (mod(ngroup, integ_group_size) /= 0) cycle
438
439 ! check for memory
440 avail_mem = integ_group_size*mem_per_group
441 IF (avail_mem < mem_per_repl) cycle
442
443 ! check that the integration groups have the same size
444 num_integ_group = ngroup/integ_group_size
445
446 best_num_integ_point = (num_integ_points + num_integ_group - 1)/num_integ_group
447 best_integ_group_size = integ_group_size
448
449 EXIT
450
451 END DO
452 END IF
453
454 integ_group_size = best_integ_group_size
455
456 END IF
457
458 IF (unit_nr > 0 .AND. .NOT. do_im_time) THEN
459 IF (do_ri_sos_laplace_mp2) THEN
460 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
461 "RI_INFO| Group size for laplace numerical integration:", integ_group_size*para_env_sub%num_pe
462 WRITE (unit=unit_nr, fmt="(T3,A)") &
463 "INTEG_INFO| MINIMAX approximation"
464 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
465 "INTEG_INFO| Number of integration points:", num_integ_points
466 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
467 "INTEG_INFO| Max. number of integration points per Laplace group:", best_num_integ_point
468 ELSE
469 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
470 "RI_INFO| Group size for frequency integration:", integ_group_size*para_env_sub%num_pe
471 IF (do_minimax_quad) THEN
472 WRITE (unit=unit_nr, fmt="(T3,A)") &
473 "INTEG_INFO| MINIMAX quadrature"
474 ELSE
475 WRITE (unit=unit_nr, fmt="(T3,A)") &
476 "INTEG_INFO| Clenshaw-Curtius quadrature"
477 END IF
478 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
479 "INTEG_INFO| Number of integration points:", num_integ_points
480 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
481 "INTEG_INFO| Max. number of integration points per RPA group:", best_num_integ_point
482 END IF
483 CALL m_flush(unit_nr)
484 END IF
485
486 num_integ_group = ngroup/integ_group_size
487
488 pos_integ_group = mod(color_sub, integ_group_size)
489 color_rpa_group = color_sub/integ_group_size
490
491 CALL timeset(routinen//"_reorder", handle2)
492
493 ! not necessary for imaginary time
494
495 ALLOCATE (bib_c_2d(nspins))
496
497 IF (.NOT. do_im_time) THEN
498
499 ! reorder the local data in such a way to help the next stage of matrix creation
500 ! now the data inside the group are divided into a ia x K matrix
501 DO ispin = 1, nspins
502 CALL calculate_bib_c_2d(bib_c_2d(ispin)%array, bib_c(ispin)%array, para_env_sub, dimen_ia(ispin), &
503 homo(ispin), virtual(ispin), gd_b_virtual(ispin), &
504 my_ia_size(ispin), my_ia_start(ispin), my_ia_end(ispin), my_group_l_size)
505
506 DEALLOCATE (bib_c(ispin)%array)
507 CALL release_group_dist(gd_b_virtual(ispin))
508
509 END DO
510
511 ! in the GW case, BIb_C_2D_gw is an nm x K matrix, with n: number of corr GW levels, m=nmo
512 IF (my_do_gw) THEN
513 ALLOCATE (bib_c_2d_gw(nspins))
514
515 CALL timeset(routinen//"_reorder_gw", handle3)
516
517 dimen_nm_gw = nmo*(gw_corr_lev_occ(1) + gw_corr_lev_virt(1))
518
519 ! The same for open shell
520 DO ispin = 1, nspins
521 CALL calculate_bib_c_2d(bib_c_2d_gw(ispin)%array, bib_c_gw(ispin)%array, para_env_sub, dimen_nm_gw, &
522 gw_corr_lev_occ(ispin) + gw_corr_lev_virt(ispin), nmo, gd_b_all, &
523 my_nm_gw_size, my_nm_gw_start, my_nm_gw_end, my_group_l_size)
524 DEALLOCATE (bib_c_gw(ispin)%array)
525 END DO
526
527 CALL release_group_dist(gd_b_all)
528
529 CALL timestop(handle3)
530
531 END IF
532 END IF
533
534 IF (do_bse) THEN
535
536 CALL timeset(routinen//"_reorder_bse1", handle3)
537
538 ALLOCATE (bib_c_2d_bse_ij(nspins), bib_c_2d_bse_ab(nspins))
539 ALLOCATE (dimen_homo_square(nspins))
540 ALLOCATE (my_ij_comb_bse_size(nspins), my_ij_comb_bse_start(nspins), my_ij_comb_bse_end(nspins))
541 ALLOCATE (my_ab_comb_bse_size(nspins), my_ab_comb_bse_start(nspins), my_ab_comb_bse_end(nspins))
542
543 ! We do not implement an explicit bse_lev_occ different to homo here, because the small number of occupied levels
544 ! does not critically influence the memory
545 DO ispin = 1, nspins
546 dimen_homo_square(ispin) = homo(ispin)**2
547 CALL calculate_bib_c_2d(bib_c_2d_bse_ij(ispin)%array, bib_c_bse_ij(ispin)%array, para_env_sub, &
548 dimen_homo_square(ispin), homo(ispin), homo(ispin), gd_b_occ_bse(ispin), &
549 my_ij_comb_bse_size(ispin), my_ij_comb_bse_start(ispin), &
550 my_ij_comb_bse_end(ispin), my_group_l_size)
551 DEALLOCATE (bib_c_bse_ij(ispin)%array)
552 CALL release_group_dist(gd_b_occ_bse(ispin))
553 END DO
554
555 CALL timestop(handle3)
556
557 CALL timeset(routinen//"_reorder_bse2", handle3)
558
559 ! bse_lev_virt(ispin) (hence dimen_virt_square) and gd_B_virt_bse(ispin) are per-spin
560 DO ispin = 1, nspins
561 dimen_virt_square = bse_lev_virt(ispin)**2
562 CALL calculate_bib_c_2d(bib_c_2d_bse_ab(ispin)%array, bib_c_bse_ab(ispin)%array, para_env_sub, &
563 dimen_virt_square, bse_lev_virt(ispin), bse_lev_virt(ispin), gd_b_virt_bse(ispin), &
564 my_ab_comb_bse_size(ispin), my_ab_comb_bse_start(ispin), &
565 my_ab_comb_bse_end(ispin), my_group_l_size)
566 DEALLOCATE (bib_c_bse_ab(ispin)%array)
567 CALL release_group_dist(gd_b_virt_bse(ispin))
568 END DO
569
570 CALL timestop(handle3)
571
572 END IF
573
574 CALL timestop(handle2)
575
576 IF (num_integ_group > 1) THEN
577 ALLOCATE (para_env_rpa)
578 CALL para_env_rpa%from_split(para_env, color_rpa_group)
579 ELSE
580 para_env_rpa => para_env
581 END IF
582
583 ! now create the matrices needed for the calculation, Q, S and G
584 ! Q and G will have omega dependence
585
586 IF (do_im_time) THEN
587 ALLOCATE (fm_mat_q(nspins), fm_mat_q_gemm(1), fm_mat_s(1))
588 ELSE
589 ALLOCATE (fm_mat_q(nspins), fm_mat_q_gemm(nspins), fm_mat_s(nspins))
590 END IF
591
592 CALL create_integ_mat(bib_c_2d, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
593 dimen_ri_red, dimen_ia, color_rpa_group, &
594 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
595 my_ia_size, my_ia_start, my_ia_end, &
596 my_group_l_size, my_group_l_start, my_group_l_end, &
597 para_env_rpa, fm_mat_s, nrow_block_mat, ncol_block_mat, &
598 dimen_ia_for_block_size=dimen_ia(1), &
599 do_im_time=do_im_time, fm_mat_q_gemm=fm_mat_q_gemm, fm_mat_q=fm_mat_q, qs_env=qs_env)
600
601 DEALLOCATE (bib_c_2d, my_ia_end, my_ia_size, my_ia_start)
602
603 ! for GW, we need other matrix fm_mat_S, always allocate the container to prevent crying compilers
604 ALLOCATE (fm_mat_s_gw(nspins))
605 IF (my_do_gw .AND. .NOT. do_im_time) THEN
606
607 CALL create_integ_mat(bib_c_2d_gw, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
608 dimen_ri_red, [dimen_nm_gw, dimen_nm_gw], color_rpa_group, &
609 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
610 [my_nm_gw_size, my_nm_gw_size], [my_nm_gw_start, my_nm_gw_start], [my_nm_gw_end, my_nm_gw_end], &
611 my_group_l_size, my_group_l_start, my_group_l_end, &
612 para_env_rpa, fm_mat_s_gw, nrow_block_mat, ncol_block_mat, &
613 fm_mat_q(1)%matrix_struct%context, fm_mat_q(1)%matrix_struct%context, &
614 fm_mat_q=fm_mat_r_gw)
615 DEALLOCATE (bib_c_2d_gw)
616
617 END IF
618
619 ! for Bethe-Salpeter, we need other matrix fm_mat_S (per spin; the ab slab dimension is spin-independent)
620 IF (do_bse) THEN
621 ALLOCATE (fm_mat_s_ij_bse(nspins), fm_mat_s_ab_bse(nspins))
622 CALL create_integ_mat(bib_c_2d_bse_ij, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
623 dimen_ri_red, dimen_homo_square, color_rpa_group, &
624 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
625 my_ij_comb_bse_size, my_ij_comb_bse_start, my_ij_comb_bse_end, &
626 my_group_l_size, my_group_l_start, my_group_l_end, &
627 para_env_rpa, fm_mat_s_ij_bse, nrow_block_mat, ncol_block_mat, &
628 fm_mat_q(1)%matrix_struct%context, fm_mat_q(1)%matrix_struct%context)
629
630 CALL create_integ_mat(bib_c_2d_bse_ab, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
631 dimen_ri_red, [(bse_lev_virt(ispin)**2, ispin=1, nspins)], color_rpa_group, &
632 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
633 my_ab_comb_bse_size, my_ab_comb_bse_start, my_ab_comb_bse_end, &
634 my_group_l_size, my_group_l_start, my_group_l_end, &
635 para_env_rpa, fm_mat_s_ab_bse, nrow_block_mat, ncol_block_mat, &
636 fm_mat_q(1)%matrix_struct%context, fm_mat_q(1)%matrix_struct%context)
637
638 END IF
639
640 do_kpoints_from_gamma = qs_env%mp2_env%ri_rpa_im_time%do_kpoints_from_Gamma
641 IF (do_kpoints_from_gamma) THEN
642 CALL get_bandstruc_and_k_dependent_mos(qs_env, eigenval_kp)
643 END IF
644
645 ! Now start the RPA calculation
646 ! cfm_mo_coeff will be deallocated here
647 CALL rpa_num_int(qs_env, erpa, mp2_env, para_env, para_env_rpa, para_env_sub, unit_nr, &
648 homo, virtual, dimen_ri, dimen_ri_red, dimen_ia, dimen_nm_gw, &
649 eigenval_kp, num_integ_points, num_integ_group, color_rpa_group, &
650 fm_matrix_pq, fm_mat_s, fm_mat_q_gemm, fm_mat_q, fm_mat_s_gw, fm_mat_r_gw(1), &
651 fm_mat_s_ij_bse, fm_mat_s_ab_bse, &
652 my_do_gw, do_bse, gw_corr_lev_occ, gw_corr_lev_virt, &
653 bse_lev_virt, &
654 do_minimax_quad, &
655 do_im_time, mo_coeff, &
656 fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, &
657 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, mat_munu, mat_p_global, &
658 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
659 starts_array_mc, ends_array_mc, &
660 starts_array_mc_block, ends_array_mc_block, &
661 matrix_s, do_kpoints_from_gamma, kpoints, gd_array, color_sub, &
662 do_ri_sos_laplace_mp2=do_ri_sos_laplace_mp2, calc_forces=calc_forces)
663
664 CALL release_group_dist(gd_array)
665
666 IF (num_integ_group > 1) CALL mp_para_env_release(para_env_rpa)
667
668 IF (.NOT. do_im_time) THEN
669 CALL cp_fm_release(fm_mat_q_gemm)
670 CALL cp_fm_release(fm_mat_s)
671 END IF
672 CALL cp_fm_release(fm_mat_q)
673
674 IF (my_do_gw .AND. .NOT. do_im_time) THEN
675 CALL cp_fm_release(fm_mat_s_gw)
676 CALL cp_fm_release(fm_mat_r_gw(1))
677 END IF
678
679 IF (do_bse) THEN
680 DO ispin = 1, nspins
681 CALL cp_fm_release(fm_mat_s_ij_bse(ispin))
682 CALL cp_fm_release(fm_mat_s_ab_bse(ispin))
683 END DO
684 DEALLOCATE (fm_mat_s_ij_bse, fm_mat_s_ab_bse)
685 END IF
686
687 CALL timestop(handle)
688
689 END SUBROUTINE rpa_ri_compute_en
690
691! **************************************************************************************************
692!> \brief reorder the local data in such a way to help the next stage of matrix creation;
693!> now the data inside the group are divided into a ia x K matrix (BIb_C_2D);
694!> Subroutine created to avoid massive double coding
695!> \param BIb_C_2D ...
696!> \param BIb_C ...
697!> \param para_env_sub ...
698!> \param dimen_ia ...
699!> \param homo ...
700!> \param virtual ...
701!> \param gd_B_virtual ...
702!> \param my_ia_size ...
703!> \param my_ia_start ...
704!> \param my_ia_end ...
705!> \param my_group_L_size ...
706!> \author Jan Wilhelm, 03/2015
707! **************************************************************************************************
708 SUBROUTINE calculate_bib_c_2d(BIb_C_2D, BIb_C, para_env_sub, dimen_ia, homo, virtual, &
709 gd_B_virtual, &
710 my_ia_size, my_ia_start, my_ia_end, my_group_L_size)
711
712 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
713 INTENT(OUT) :: bib_c_2d
714 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
715 INTENT(IN) :: bib_c
716 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
717 INTEGER, INTENT(IN) :: dimen_ia, homo, virtual
718 TYPE(group_dist_d1_type), INTENT(INOUT) :: gd_b_virtual
719 INTEGER :: my_ia_size, my_ia_start, my_ia_end, &
720 my_group_l_size
721
722 INTEGER, PARAMETER :: occ_chunk = 128
723
724 INTEGER :: ia_global, iib, itmp(2), jjb, my_b_size, my_b_virtual_start, occ_high, occ_low, &
725 proc_receive, proc_send, proc_shift, rec_b_size, rec_b_virtual_end, rec_b_virtual_start
726 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), TARGET :: bib_c_rec_1d
727 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: bib_c_rec
728
729 itmp = get_limit(dimen_ia, para_env_sub%num_pe, para_env_sub%mepos)
730 my_ia_start = itmp(1)
731 my_ia_end = itmp(2)
732 my_ia_size = my_ia_end - my_ia_start + 1
733
734 CALL get_group_dist(gd_b_virtual, para_env_sub%mepos, sizes=my_b_size, starts=my_b_virtual_start)
735
736 ! reorder data
737 ALLOCATE (bib_c_2d(my_group_l_size, my_ia_size))
738
739!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(jjB,ia_global) &
740!$OMP SHARED(homo,my_B_size,virtual,my_B_virtual_start,my_ia_start,my_ia_end,BIb_C,BIb_C_2D,&
741!$OMP my_group_L_size)
742 DO iib = 1, homo
743 DO jjb = 1, my_b_size
744 ia_global = (iib - 1)*virtual + my_b_virtual_start + jjb - 1
745 IF (ia_global >= my_ia_start .AND. ia_global <= my_ia_end) THEN
746 bib_c_2d(1:my_group_l_size, ia_global - my_ia_start + 1) = bib_c(1:my_group_l_size, jjb, iib)
747 END IF
748 END DO
749 END DO
750
751 IF (para_env_sub%num_pe > 1) THEN
752 ALLOCATE (bib_c_rec_1d(int(my_group_l_size, int_8)*maxsize(gd_b_virtual)*min(homo, occ_chunk)))
753 DO proc_shift = 1, para_env_sub%num_pe - 1
754 proc_send = modulo(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
755 proc_receive = modulo(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
756
757 CALL get_group_dist(gd_b_virtual, proc_receive, rec_b_virtual_start, rec_b_virtual_end, rec_b_size)
758
759 ! do this in chunks to avoid high memory overhead
760 DO occ_low = 1, homo, occ_chunk
761 occ_high = min(homo, occ_low + occ_chunk - 1)
762 bib_c_rec(1:my_group_l_size, 1:rec_b_size, 1:occ_high - occ_low + 1) => &
763 bib_c_rec_1d(1:int(my_group_l_size, int_8)*rec_b_size*(occ_high - occ_low + 1))
764 CALL para_env_sub%sendrecv(bib_c(:, :, occ_low:occ_high), proc_send, &
765 bib_c_rec(:, :, 1:occ_high - occ_low + 1), proc_receive)
766!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(jjB,ia_global) &
767!$OMP SHARED(occ_low,occ_high,rec_B_size,virtual,rec_B_virtual_start,my_ia_start,my_ia_end,BIb_C_rec,BIb_C_2D,&
768!$OMP my_group_L_size)
769 DO iib = occ_low, occ_high
770 DO jjb = 1, rec_b_size
771 ia_global = (iib - 1)*virtual + rec_b_virtual_start + jjb - 1
772 IF (ia_global >= my_ia_start .AND. ia_global <= my_ia_end) THEN
773 bib_c_2d(1:my_group_l_size, ia_global - my_ia_start + 1) = bib_c_rec(1:my_group_l_size, jjb, iib - occ_low + 1)
774 END IF
775 END DO
776 END DO
777 END DO
778
779 END DO
780 DEALLOCATE (bib_c_rec_1d)
781 END IF
782
783 END SUBROUTINE calculate_bib_c_2d
784
785! **************************************************************************************************
786!> \brief ...
787!> \param BIb_C_2D ...
788!> \param para_env ...
789!> \param para_env_sub ...
790!> \param color_sub ...
791!> \param ngroup ...
792!> \param integ_group_size ...
793!> \param dimen_RI ...
794!> \param dimen_ia ...
795!> \param color_rpa_group ...
796!> \param ext_row_block_size ...
797!> \param ext_col_block_size ...
798!> \param unit_nr ...
799!> \param my_ia_size ...
800!> \param my_ia_start ...
801!> \param my_ia_end ...
802!> \param my_group_L_size ...
803!> \param my_group_L_start ...
804!> \param my_group_L_end ...
805!> \param para_env_RPA ...
806!> \param fm_mat_S ...
807!> \param nrow_block_mat ...
808!> \param ncol_block_mat ...
809!> \param blacs_env_ext ...
810!> \param blacs_env_ext_S ...
811!> \param dimen_ia_for_block_size ...
812!> \param do_im_time ...
813!> \param fm_mat_Q_gemm ...
814!> \param fm_mat_Q ...
815!> \param qs_env ...
816! **************************************************************************************************
817 SUBROUTINE create_integ_mat(BIb_C_2D, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
818 dimen_RI, dimen_ia, color_rpa_group, &
819 ext_row_block_size, ext_col_block_size, unit_nr, &
820 my_ia_size, my_ia_start, my_ia_end, &
821 my_group_L_size, my_group_L_start, my_group_L_end, &
822 para_env_RPA, fm_mat_S, nrow_block_mat, ncol_block_mat, &
823 blacs_env_ext, blacs_env_ext_S, dimen_ia_for_block_size, &
824 do_im_time, fm_mat_Q_gemm, fm_mat_Q, qs_env)
825
826 TYPE(two_dim_real_array), DIMENSION(:), &
827 INTENT(INOUT) :: bib_c_2d
828 TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_sub
829 INTEGER, INTENT(IN) :: color_sub, ngroup, integ_group_size, &
830 dimen_ri
831 INTEGER, DIMENSION(:), INTENT(IN) :: dimen_ia
832 INTEGER, INTENT(IN) :: color_rpa_group, ext_row_block_size, &
833 ext_col_block_size, unit_nr
834 INTEGER, DIMENSION(:), INTENT(IN) :: my_ia_size, my_ia_start, my_ia_end
835 INTEGER, INTENT(IN) :: my_group_l_size, my_group_l_start, &
836 my_group_l_end
837 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env_rpa
838 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: fm_mat_s
839 INTEGER, INTENT(INOUT) :: nrow_block_mat, ncol_block_mat
840 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env_ext, blacs_env_ext_s
841 INTEGER, INTENT(IN), OPTIONAL :: dimen_ia_for_block_size
842 LOGICAL, INTENT(IN), OPTIONAL :: do_im_time
843 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL :: fm_mat_q_gemm, fm_mat_q
844 TYPE(qs_environment_type), INTENT(IN), OPTIONAL, &
845 POINTER :: qs_env
846
847 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_integ_mat'
848
849 INTEGER :: col_row_proc_ratio, grid_2d(2), handle, &
850 iproc, iproc_col, iproc_row, ispin, &
851 mepos_in_rpa_group
852 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: group_grid_2_mepos
853 LOGICAL :: my_blacs_ext, my_blacs_s_ext, &
854 my_do_im_time
855 TYPE(cp_blacs_env_type), POINTER :: blacs_env, blacs_env_q
856 TYPE(cp_fm_struct_type), POINTER :: fm_struct
857 TYPE(group_dist_d1_type) :: gd_ia, gd_l
858
859 CALL timeset(routinen, handle)
860
861 cpassert(PRESENT(blacs_env_ext) .OR. PRESENT(dimen_ia_for_block_size))
862
863 my_blacs_ext = .false.
864 IF (PRESENT(blacs_env_ext)) my_blacs_ext = .true.
865
866 my_blacs_s_ext = .false.
867 IF (PRESENT(blacs_env_ext_s)) my_blacs_s_ext = .true.
868
869 my_do_im_time = .false.
870 IF (PRESENT(do_im_time)) my_do_im_time = do_im_time
871
872 NULLIFY (blacs_env)
873 ! create the RPA blacs env
874 IF (my_blacs_s_ext) THEN
875 blacs_env => blacs_env_ext_s
876 ELSE
877 IF (para_env_rpa%num_pe > 1) THEN
878 col_row_proc_ratio = max(1, dimen_ia_for_block_size/dimen_ri)
879
880 iproc_col = min(max(int(sqrt(real(para_env_rpa%num_pe*col_row_proc_ratio, kind=dp))), 1), para_env_rpa%num_pe) + 1
881 DO iproc = 1, para_env_rpa%num_pe
882 iproc_col = iproc_col - 1
883 IF (mod(para_env_rpa%num_pe, iproc_col) == 0) EXIT
884 END DO
885
886 iproc_row = para_env_rpa%num_pe/iproc_col
887 grid_2d(1) = iproc_row
888 grid_2d(2) = iproc_col
889 ELSE
890 grid_2d = 1
891 END IF
892 CALL cp_blacs_env_create(blacs_env=blacs_env, para_env=para_env_rpa, grid_2d=grid_2d)
893
894 IF (unit_nr > 0 .AND. .NOT. my_do_im_time) THEN
895 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
896 "MATRIX_INFO| Number row processes:", grid_2d(1)
897 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
898 "MATRIX_INFO| Number column processes:", grid_2d(2)
899 END IF
900
901 ! define the block_size for the row
902 IF (ext_row_block_size > 0) THEN
903 nrow_block_mat = ext_row_block_size
904 ELSE
905 nrow_block_mat = max(1, dimen_ri/grid_2d(1)/2)
906 END IF
907
908 ! define the block_size for the column
909 IF (ext_col_block_size > 0) THEN
910 ncol_block_mat = ext_col_block_size
911 ELSE
912 ncol_block_mat = max(1, dimen_ia_for_block_size/grid_2d(2)/2)
913 END IF
914
915 IF (unit_nr > 0 .AND. .NOT. my_do_im_time) THEN
916 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
917 "MATRIX_INFO| Row block size:", nrow_block_mat
918 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
919 "MATRIX_INFO| Column block size:", ncol_block_mat
920 END IF
921 END IF
922
923 IF (.NOT. my_do_im_time) THEN
924 DO ispin = 1, SIZE(bib_c_2d)
925 NULLIFY (fm_struct)
926 IF (my_blacs_ext) THEN
927 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
928 ncol_global=dimen_ia(ispin), para_env=para_env_rpa)
929 ELSE
930 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
931 ncol_global=dimen_ia(ispin), para_env=para_env_rpa, &
932 nrow_block=nrow_block_mat, ncol_block=ncol_block_mat, force_block=.true.)
933
934 END IF ! external blacs_env
935
936 CALL create_group_dist(gd_ia, my_ia_start(ispin), my_ia_end(ispin), my_ia_size(ispin), para_env_rpa)
937 CALL create_group_dist(gd_l, my_group_l_start, my_group_l_end, my_group_l_size, para_env_rpa)
938
939 ! create the info array
940
941 mepos_in_rpa_group = mod(color_sub, integ_group_size)
942 ALLOCATE (group_grid_2_mepos(0:integ_group_size - 1, 0:para_env_sub%num_pe - 1))
943 group_grid_2_mepos = 0
944 group_grid_2_mepos(mepos_in_rpa_group, para_env_sub%mepos) = para_env_rpa%mepos
945 CALL para_env_rpa%sum(group_grid_2_mepos)
946
947 CALL array2fm(bib_c_2d(ispin)%array, fm_struct, my_group_l_start, my_group_l_end, &
948 my_ia_start(ispin), my_ia_end(ispin), gd_l, gd_ia, &
949 group_grid_2_mepos, ngroup, para_env_sub%num_pe, fm_mat_s(ispin), &
950 integ_group_size, color_rpa_group)
951
952 DEALLOCATE (group_grid_2_mepos)
953 CALL cp_fm_struct_release(fm_struct)
954
955 ! deallocate the info array
956 CALL release_group_dist(gd_l)
957 CALL release_group_dist(gd_ia)
958
959 ! sum the local data across processes belonging to different RPA group.
960 IF (para_env_rpa%num_pe /= para_env%num_pe) THEN
961 block
962 TYPE(mp_comm_type) :: comm_exchange
963 comm_exchange = fm_mat_s(ispin)%matrix_struct%context%interconnect(para_env)
964 CALL comm_exchange%sum(fm_mat_s(ispin)%local_data)
965 CALL comm_exchange%free()
966 END block
967 END IF
968 END DO
969 END IF
970
971 IF (PRESENT(fm_mat_q_gemm) .AND. .NOT. my_do_im_time) THEN
972 ! create the Q matrix dimen_RIxdimen_RI where the result of the mat-mat-mult will be stored
973 NULLIFY (fm_struct)
974 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
975 ncol_global=dimen_ri, para_env=para_env_rpa, &
976 nrow_block=nrow_block_mat, ncol_block=ncol_block_mat, force_block=.true.)
977 DO ispin = 1, SIZE(fm_mat_q_gemm)
978 CALL cp_fm_create(fm_mat_q_gemm(ispin), fm_struct, name="fm_mat_Q_gemm")
979 END DO
980 CALL cp_fm_struct_release(fm_struct)
981 END IF
982
983 IF (PRESENT(fm_mat_q)) THEN
984 NULLIFY (blacs_env_q)
985 IF (my_blacs_ext) THEN
986 blacs_env_q => blacs_env_ext
987 ELSE IF (para_env_rpa%num_pe == para_env%num_pe .AND. PRESENT(qs_env)) THEN
988 CALL get_qs_env(qs_env, blacs_env=blacs_env_q)
989 ELSE
990 CALL cp_blacs_env_create(blacs_env=blacs_env_q, para_env=para_env_rpa)
991 END IF
992 NULLIFY (fm_struct)
993 CALL cp_fm_struct_create(fm_struct, context=blacs_env_q, nrow_global=dimen_ri, &
994 ncol_global=dimen_ri, para_env=para_env_rpa)
995 DO ispin = 1, SIZE(fm_mat_q)
996 CALL cp_fm_create(fm_mat_q(ispin), fm_struct, name="fm_mat_Q", set_zero=.true.)
997 END DO
998
999 CALL cp_fm_struct_release(fm_struct)
1000
1001 IF (.NOT. (my_blacs_ext .OR. (para_env_rpa%num_pe == para_env%num_pe .AND. PRESENT(qs_env)))) THEN
1002 CALL cp_blacs_env_release(blacs_env_q)
1003 END IF
1004 END IF
1005
1006 ! release blacs_env
1007 IF (.NOT. my_blacs_s_ext) THEN
1008 CALL cp_blacs_env_release(blacs_env)
1009 ELSE
1010 NULLIFY (blacs_env)
1011 END IF
1012
1013 CALL timestop(handle)
1014
1015 END SUBROUTINE create_integ_mat
1016
1017! **************************************************************************************************
1018!> \brief ...
1019!> \param qs_env ...
1020!> \param Erpa ...
1021!> \param mp2_env ...
1022!> \param para_env ...
1023!> \param para_env_RPA ...
1024!> \param para_env_sub ...
1025!> \param unit_nr ...
1026!> \param homo ...
1027!> \param virtual ...
1028!> \param dimen_RI ...
1029!> \param dimen_RI_red ...
1030!> \param dimen_ia ...
1031!> \param dimen_nm_gw ...
1032!> \param Eigenval ...
1033!> \param num_integ_points ...
1034!> \param num_integ_group ...
1035!> \param color_rpa_group ...
1036!> \param fm_matrix_PQ ...
1037!> \param fm_mat_S ...
1038!> \param fm_mat_Q_gemm ...
1039!> \param fm_mat_Q ...
1040!> \param fm_mat_S_gw ...
1041!> \param fm_mat_R_gw ...
1042!> \param fm_mat_S_ij_bse ...
1043!> \param fm_mat_S_ab_bse ...
1044!> \param my_do_gw ...
1045!> \param do_bse ...
1046!> \param gw_corr_lev_occ ...
1047!> \param gw_corr_lev_virt ...
1048!> \param bse_lev_virt ...
1049!> \param do_minimax_quad ...
1050!> \param do_im_time ...
1051!> \param mo_coeff ...
1052!> \param fm_matrix_L_kpoints ...
1053!> \param fm_matrix_Minv_L_kpoints ...
1054!> \param fm_matrix_Minv ...
1055!> \param fm_matrix_Minv_Vtrunc_Minv ...
1056!> \param mat_munu ...
1057!> \param mat_P_global ...
1058!> \param t_3c_M ...
1059!> \param t_3c_O ...
1060!> \param t_3c_O_compressed ...
1061!> \param t_3c_O_ind ...
1062!> \param starts_array_mc ...
1063!> \param ends_array_mc ...
1064!> \param starts_array_mc_block ...
1065!> \param ends_array_mc_block ...
1066!> \param matrix_s ...
1067!> \param do_kpoints_from_Gamma ...
1068!> \param kpoints ...
1069!> \param gd_array ...
1070!> \param color_sub ...
1071!> \param do_ri_sos_laplace_mp2 ...
1072!> \param calc_forces ...
1073! **************************************************************************************************
1074 SUBROUTINE rpa_num_int(qs_env, Erpa, mp2_env, para_env, para_env_RPA, para_env_sub, unit_nr, &
1075 homo, virtual, dimen_RI, dimen_RI_red, dimen_ia, dimen_nm_gw, &
1076 Eigenval, num_integ_points, num_integ_group, color_rpa_group, &
1077 fm_matrix_PQ, fm_mat_S, fm_mat_Q_gemm, fm_mat_Q, fm_mat_S_gw, fm_mat_R_gw, &
1078 fm_mat_S_ij_bse, fm_mat_S_ab_bse, &
1079 my_do_gw, do_bse, gw_corr_lev_occ, gw_corr_lev_virt, &
1080 bse_lev_virt, &
1081 do_minimax_quad, do_im_time, mo_coeff, &
1082 fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, &
1083 fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, mat_munu, mat_P_global, &
1084 t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
1085 starts_array_mc, ends_array_mc, &
1086 starts_array_mc_block, ends_array_mc_block, &
1087 matrix_s, do_kpoints_from_Gamma, kpoints, gd_array, color_sub, &
1088 do_ri_sos_laplace_mp2, calc_forces)
1089
1090 TYPE(qs_environment_type), POINTER :: qs_env
1091 REAL(kind=dp), INTENT(OUT) :: erpa
1092 TYPE(mp2_type) :: mp2_env
1093 TYPE(mp_para_env_type), POINTER :: para_env, para_env_rpa, para_env_sub
1094 INTEGER, INTENT(IN) :: unit_nr
1095 INTEGER, DIMENSION(:), INTENT(IN) :: homo, virtual
1096 INTEGER, INTENT(IN) :: dimen_ri, dimen_ri_red
1097 INTEGER, DIMENSION(:), INTENT(IN) :: dimen_ia
1098 INTEGER, INTENT(IN) :: dimen_nm_gw
1099 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
1100 INTENT(INOUT) :: eigenval
1101 INTEGER, INTENT(IN) :: num_integ_points, num_integ_group, &
1102 color_rpa_group
1103 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_pq
1104 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: fm_mat_s
1105 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: fm_mat_q_gemm, fm_mat_q, fm_mat_s_gw
1106 TYPE(cp_fm_type), INTENT(IN) :: fm_mat_r_gw
1107 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: fm_mat_s_ij_bse, fm_mat_s_ab_bse
1108 LOGICAL, INTENT(IN) :: my_do_gw, do_bse
1109 INTEGER, DIMENSION(:), INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt, &
1110 bse_lev_virt
1111 LOGICAL, INTENT(IN) :: do_minimax_quad, do_im_time
1112 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_coeff
1113 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, &
1114 fm_matrix_minv_l_kpoints, &
1115 fm_matrix_minv, &
1116 fm_matrix_minv_vtrunc_minv
1117 TYPE(dbcsr_p_type), INTENT(IN) :: mat_munu
1118 TYPE(dbcsr_p_type), INTENT(INOUT) :: mat_p_global
1119 TYPE(dbt_type), INTENT(INOUT) :: t_3c_m
1120 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :), &
1121 INTENT(INOUT) :: t_3c_o
1122 TYPE(hfx_compression_type), ALLOCATABLE, &
1123 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_compressed
1124 TYPE(block_ind_type), ALLOCATABLE, &
1125 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_ind
1126 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(IN) :: starts_array_mc, ends_array_mc, &
1127 starts_array_mc_block, &
1128 ends_array_mc_block
1129 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1130 LOGICAL :: do_kpoints_from_gamma
1131 TYPE(kpoint_type), POINTER :: kpoints
1132 TYPE(group_dist_d1_type), INTENT(IN) :: gd_array
1133 INTEGER, INTENT(IN) :: color_sub
1134 LOGICAL, INTENT(IN) :: do_ri_sos_laplace_mp2, calc_forces
1135
1136 CHARACTER(LEN=*), PARAMETER :: routinen = 'rpa_num_int'
1137
1138 COMPLEX(KIND=dp), ALLOCATABLE, &
1139 DIMENSION(:, :, :, :) :: vec_sigma_c_gw
1140 INTEGER :: count_ev_sc_gw, cut_memory, group_size_p, gw_corr_lev_tot, handle, handle3, i, &
1141 ikp_local, ispin, iter_evgw, iter_sc_gw0, j, jquad, min_bsize, mm_style, nkp, &
1142 nkp_self_energy, nmo, nspins, num_3c_repl, num_cells_dm, num_fit_points, pspin, qspin, &
1143 size_p
1144 INTEGER(int_8) :: dbcsr_nflop
1145 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: index_to_cell_3c
1146 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: cell_to_index_3c
1147 INTEGER, DIMENSION(:), POINTER :: col_blk_size, prim_blk_sizes, &
1148 ri_blk_sizes
1149 LOGICAL :: do_apply_ic_corr_to_gw, do_gw_im_time, do_ic_model, do_kpoints_cubic_rpa, &
1150 do_periodic, do_print, do_ri_sigma_x, exit_ev_gw, first_cycle, &
1151 first_cycle_periodic_correction, my_open_shell, print_ic_values
1152 LOGICAL, ALLOCATABLE, DIMENSION(:, :, :, :, :) :: has_mat_p_blocks
1153 REAL(kind=dp) :: alpha, dbcsr_time, e_exchange, e_exchange_corr, eps_filter, &
1154 eps_filter_im_time, ext_scaling, fermi_level_offset, fermi_level_offset_input, &
1155 my_flop_rate, omega, omega_max_fit, omega_old, tau, tau_old
1156 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: delta_corr, e_fermi, trace_qomega, &
1157 vec_omega_fit_gw, wkp_w
1158 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: vec_w_gw
1159 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: eigenval_last, eigenval_scf, &
1160 vec_sigma_x_gw
1161 TYPE(cp_cfm_type) :: cfm_mat_q
1162 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: cfm_mo_coeff
1163 TYPE(cp_fm_type) :: fm_mat_q_static_bse_gemm, &
1164 fm_mat_ri_global_work, fm_mat_work
1165 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_mat_s_gw_work, fm_mat_s_ia_bse, &
1166 fm_mat_w
1167 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_mat_l_kpoints, fm_mat_minv_l_kpoints
1168 TYPE(dbcsr_p_type) :: mat_dm, mat_l, mat_m_p_munu_occ, &
1169 mat_m_p_munu_virt, mat_minvvminv
1170 TYPE(dbcsr_p_type), ALLOCATABLE, &
1171 DIMENSION(:, :, :) :: mat_p_omega
1172 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_berry_im_mo_mo, &
1173 matrix_berry_re_mo_mo
1174 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_p_omega_kp
1175 TYPE(dbcsr_type), POINTER :: mat_w, mat_work
1176 TYPE(dbt_type) :: t_3c_overl_int_ao_mo
1177 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:) :: t_3c_overl_int_gw_ao, &
1178 t_3c_overl_int_gw_ri, &
1179 t_3c_overl_nnp_ic, &
1180 t_3c_overl_nnp_ic_reflected
1181 TYPE(dgemm_counter_type) :: dgemm_counter
1182 TYPE(hfx_compression_type), ALLOCATABLE, &
1183 DIMENSION(:) :: t_3c_o_mo_compressed
1184 TYPE(im_time_force_type) :: force_data
1185 TYPE(rpa_exchange_work_type) :: exchange_work
1186 TYPE(rpa_grad_type) :: rpa_grad
1187 TYPE(rpa_sigma_type) :: rpa_sigma
1188 TYPE(time_frequency_grid_type) :: time_frequency_grid
1189 TYPE(two_dim_int_array), ALLOCATABLE, DIMENSION(:) :: t_3c_o_mo_ind
1190
1191 CALL timeset(routinen, handle)
1192
1193 nspins = SIZE(homo)
1194 nmo = homo(1) + virtual(1)
1195
1196 my_open_shell = (nspins == 2)
1197
1198 do_gw_im_time = my_do_gw .AND. do_im_time
1199 do_ri_sigma_x = mp2_env%ri_g0w0%do_ri_Sigma_x
1200 do_ic_model = mp2_env%ri_g0w0%do_ic_model
1201 print_ic_values = mp2_env%ri_g0w0%print_ic_values
1202 do_periodic = mp2_env%ri_g0w0%do_periodic
1203 do_kpoints_cubic_rpa = mp2_env%ri_rpa_im_time%do_im_time_kpoints
1204
1205 ! For SOS-MP2 only gemm is implemented
1206 mm_style = wfc_mm_style_gemm
1207 IF (.NOT. do_ri_sos_laplace_mp2) mm_style = mp2_env%ri_rpa%mm_style
1208
1209 IF (my_do_gw) THEN
1210 ext_scaling = 0.2_dp
1211 omega_max_fit = mp2_env%ri_g0w0%omega_max_fit
1212 fermi_level_offset_input = mp2_env%ri_g0w0%fermi_level_offset
1213 iter_evgw = mp2_env%ri_g0w0%iter_evGW
1214 iter_sc_gw0 = mp2_env%ri_g0w0%iter_sc_GW0
1215 IF ((.NOT. do_im_time)) THEN
1216 IF (iter_sc_gw0 /= 1 .AND. iter_evgw /= 1) cpabort("Mixed scGW0/evGW not implemented.")
1217 ! in case of scGW0 with the N^4 algorithm, we use the evGW code but use the DFT eigenvalues for W
1218 IF (iter_sc_gw0 /= 1) iter_evgw = iter_sc_gw0
1219 END IF
1220 ELSE
1221 ext_scaling = 0.0_dp
1222 iter_evgw = 1
1223 iter_sc_gw0 = 1
1224 END IF
1225
1226 IF (do_kpoints_cubic_rpa .AND. do_ri_sos_laplace_mp2) THEN
1227 cpabort("RI-SOS-Laplace-MP2 with k-point-sampling is not implemented.")
1228 END IF
1229
1230 do_apply_ic_corr_to_gw = .false.
1231 IF (mp2_env%ri_g0w0%ic_corr_list(1)%array(1) > 0.0_dp) do_apply_ic_corr_to_gw = .true.
1232
1233 IF (do_im_time) THEN
1234 cpassert(do_minimax_quad .OR. do_ri_sos_laplace_mp2)
1235
1236 group_size_p = mp2_env%ri_rpa_im_time%group_size_P
1237 cut_memory = mp2_env%ri_rpa_im_time%cut_memory
1238 eps_filter = mp2_env%ri_rpa_im_time%eps_filter
1239 eps_filter_im_time = mp2_env%ri_rpa_im_time%eps_filter* &
1240 mp2_env%ri_rpa_im_time%eps_filter_factor
1241
1242 min_bsize = mp2_env%ri_rpa_im_time%min_bsize
1243
1244 CALL alloc_im_time(qs_env, para_env, dimen_ri, dimen_ri_red, &
1245 num_integ_points, nspins, fm_mat_q(1), cfm_mo_coeff, &
1246 fm_matrix_minv_l_kpoints, fm_matrix_l_kpoints, mat_p_global, &
1247 t_3c_o, matrix_s, kpoints, eps_filter_im_time, &
1248 cut_memory, nkp, num_cells_dm, num_3c_repl, &
1249 size_p, ikp_local, &
1250 index_to_cell_3c, &
1251 cell_to_index_3c, &
1252 col_blk_size, &
1253 do_ic_model, do_kpoints_cubic_rpa, &
1254 do_kpoints_from_gamma, do_ri_sigma_x, my_open_shell, &
1255 has_mat_p_blocks, wkp_w, &
1256 cfm_mat_q, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, &
1257 fm_mat_ri_global_work, fm_mat_work, mat_dm, mat_l, mat_m_p_munu_occ, mat_m_p_munu_virt, &
1258 mat_minvvminv, mat_p_omega, mat_p_omega_kp, mat_work, mo_coeff)
1259
1260 IF (calc_forces) CALL init_im_time_forces(force_data, fm_matrix_pq, t_3c_m, unit_nr, mp2_env, qs_env)
1261
1262 IF (my_do_gw) THEN
1263
1264 CALL dbcsr_get_info(mat_p_global%matrix, &
1265 row_blk_size=ri_blk_sizes)
1266
1267 CALL dbcsr_get_info(matrix_s(1)%matrix, &
1268 row_blk_size=prim_blk_sizes)
1269
1270 gw_corr_lev_tot = gw_corr_lev_occ(1) + gw_corr_lev_virt(1)
1271
1272 IF (.NOT. do_kpoints_cubic_rpa) THEN
1273 CALL allocate_matrices_gw_im_time(gw_corr_lev_occ, gw_corr_lev_virt, homo, nmo, &
1274 num_integ_points, unit_nr, &
1275 ri_blk_sizes, do_ic_model, &
1276 para_env, fm_mat_w, fm_mat_q(1), &
1277 mo_coeff, &
1278 t_3c_overl_int_ao_mo, t_3c_o_mo_compressed, t_3c_o_mo_ind, &
1279 t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, &
1280 starts_array_mc, ends_array_mc, &
1281 t_3c_overl_nnp_ic, t_3c_overl_nnp_ic_reflected, &
1282 matrix_s, mat_w, t_3c_o, &
1283 t_3c_o_compressed, t_3c_o_ind, &
1284 qs_env)
1285
1286 END IF
1287 END IF
1288
1289 END IF
1290 IF (do_ic_model) THEN
1291 ! image charge model only implemented for cubic scaling GW
1292 cpassert(do_gw_im_time)
1293 cpassert(.NOT. do_periodic)
1294 IF (cut_memory /= 1) cpabort("For IC, use MEMORY_CUT 1 in the LOW_SCALING section.")
1295 END IF
1296
1297 ALLOCATE (e_fermi(nspins))
1298 IF (do_minimax_quad .OR. do_ri_sos_laplace_mp2) THEN
1299 do_print = .NOT. do_ic_model
1300 CALL get_minimax_grid(para_env, unit_nr, homo, eigenval, num_integ_points, do_im_time, &
1301 do_ri_sos_laplace_mp2, do_print, &
1302 qs_env, do_gw_im_time, do_kpoints_cubic_rpa, e_fermi(1), time_frequency_grid)
1303
1304 !For sos_laplace_mp2 and low-scaling RPA, potentially need to store/retrieve the initial weights
1305 IF (qs_env%mp2_env%ri_rpa_im_time%keep_quad) THEN
1306 CALL keep_initial_quad(time_frequency_grid, do_ri_sos_laplace_mp2, do_im_time, unit_nr, qs_env)
1307 END IF
1308 ELSE
1309 IF (calc_forces) cpabort("Forces with Clenshaw-Curtis grid not implemented.")
1310 CALL get_clenshaw_grid(para_env, para_env_rpa, unit_nr, homo, virtual, eigenval, num_integ_points, &
1311 num_integ_group, color_rpa_group, fm_mat_s, my_do_gw, &
1312 ext_scaling, time_frequency_grid)
1313 END IF
1314
1315 ! This array is needed for RPA
1316 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1317 ALLOCATE (trace_qomega(dimen_ri_red))
1318 END IF
1319
1320 IF (do_ri_sos_laplace_mp2 .AND. .NOT. do_im_time) THEN
1321 alpha = 1.0_dp
1322 ELSE IF (my_open_shell .OR. do_ri_sos_laplace_mp2) THEN
1323 alpha = 2.0_dp
1324 ELSE
1325 alpha = 4.0_dp
1326 END IF
1327 IF (my_do_gw) THEN
1328 CALL allocate_matrices_gw(vec_sigma_c_gw, color_rpa_group, dimen_nm_gw, &
1329 gw_corr_lev_occ, gw_corr_lev_virt, homo, &
1330 nmo, num_integ_group, unit_nr, &
1331 gw_corr_lev_tot, num_fit_points, omega_max_fit, &
1332 do_minimax_quad, do_periodic, do_ri_sigma_x,.NOT. do_im_time, &
1333 first_cycle_periodic_correction, &
1334 time_frequency_grid, eigenval, vec_omega_fit_gw, vec_sigma_x_gw, &
1335 delta_corr, eigenval_last, eigenval_scf, vec_w_gw, &
1336 fm_mat_s_gw, fm_mat_s_gw_work, &
1337 para_env, mp2_env, kpoints, nkp, nkp_self_energy, &
1338 do_kpoints_cubic_rpa, do_kpoints_from_gamma)
1339
1340 IF (do_bse) THEN
1341
1342 CALL cp_fm_create(fm_mat_q_static_bse_gemm, fm_mat_q_gemm(1)%matrix_struct, set_zero=.true.)
1343
1344 END IF
1345
1346 END IF
1347
1348 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_create(rpa_grad, fm_mat_q(1), &
1349 fm_mat_s, homo, virtual, mp2_env, eigenval(:, 1, :), &
1350 unit_nr, do_ri_sos_laplace_mp2)
1351 IF (.NOT. do_im_time .AND. .NOT. do_ri_sos_laplace_mp2) THEN
1352 CALL exchange_work%create(qs_env, para_env_sub, mat_munu, dimen_ri_red, &
1353 fm_mat_s, fm_mat_q(1), fm_mat_q_gemm(1), homo, virtual)
1354 END IF
1355 erpa = 0.0_dp
1356 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) e_exchange = 0.0_dp
1357 first_cycle = .true.
1358 omega_old = 0.0_dp
1359 CALL dgemm_counter_init(dgemm_counter, unit_nr, mp2_env%ri_rpa%print_dgemm_info)
1360
1361 DO count_ev_sc_gw = 1, iter_evgw
1362 dbcsr_time = 0.0_dp
1363 dbcsr_nflop = 0
1364
1365 IF (do_ic_model) cycle
1366
1367 ! reset some values, important when doing eigenvalue self-consistent GW
1368 IF (my_do_gw) THEN
1369 erpa = 0.0_dp
1370 vec_sigma_c_gw = z_zero
1371 first_cycle = .true.
1372 END IF
1373
1374 ! calculate Q_PQ(it)
1375 IF (do_im_time) THEN ! not using Imaginary time
1376
1377 IF (.NOT. do_kpoints_cubic_rpa) THEN
1378 DO ispin = 1, nspins
1379 e_fermi(ispin) = (eigenval(homo(ispin), 1, ispin) + eigenval(homo(ispin) + 1, 1, ispin))*0.5_dp
1380 END DO
1381 END IF
1382
1383 tau = 0.0_dp
1384 tau_old = 0.0_dp
1385
1386 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(/T3,A,T66,i15)") &
1387 "MEMORY_INFO| Memory cut:", cut_memory
1388 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,ES15.2)") &
1389 "SPARSITY_INFO| Eps filter for M virt/occ tensors:", eps_filter
1390 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,ES15.2)") &
1391 "SPARSITY_INFO| Eps filter for P matrix:", eps_filter_im_time
1392 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,i15)") &
1393 "SPARSITY_INFO| Minimum tensor block size:", min_bsize
1394
1395 ! for evGW, we have to ensure that mat_P_omega is zero
1396 CALL zero_mat_p_omega(mat_p_omega(:, :, 1))
1397
1398 ! compute the matrix Q(it) and Fourier transform it directly to mat_P_omega(iw)
1399 CALL compute_mat_p_omega(mat_p_omega(:, :, 1), cfm_mo_coeff(1), homo(1), &
1400 mat_p_global, matrix_s, 1, &
1401 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
1402 starts_array_mc, ends_array_mc, &
1403 starts_array_mc_block, ends_array_mc_block, &
1404 time_frequency_grid, e_fermi(1), eps_filter, alpha, &
1405 eps_filter_im_time, eigenval(:, 1, 1), nmo, &
1406 cut_memory, &
1407 unit_nr, mp2_env, para_env, &
1408 qs_env, do_kpoints_from_gamma, &
1409 index_to_cell_3c, cell_to_index_3c, &
1410 has_mat_p_blocks, do_ri_sos_laplace_mp2, &
1411 dbcsr_time, dbcsr_nflop)
1412
1413 ! the same for open shell, use the beta-spin MO coefficients
1414 IF (my_open_shell) THEN
1415 CALL zero_mat_p_omega(mat_p_omega(:, :, 2))
1416 CALL compute_mat_p_omega(mat_p_omega(:, :, 2), cfm_mo_coeff(2), homo(2), &
1417 mat_p_global, matrix_s, 2, &
1418 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
1419 starts_array_mc, ends_array_mc, &
1420 starts_array_mc_block, ends_array_mc_block, &
1421 time_frequency_grid, e_fermi(2), eps_filter, alpha, &
1422 eps_filter_im_time, eigenval(:, 1, 2), nmo, &
1423 cut_memory, &
1424 unit_nr, mp2_env, para_env, &
1425 qs_env, do_kpoints_from_gamma, &
1426 index_to_cell_3c, cell_to_index_3c, &
1427 has_mat_p_blocks, do_ri_sos_laplace_mp2, &
1428 dbcsr_time, dbcsr_nflop)
1429
1430 !For RPA, we sum up the P matrices. If no force needed, can clean-up the beta spin one
1431 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1432 DO j = 1, SIZE(mat_p_omega, 2)
1433 DO i = 1, SIZE(mat_p_omega, 1)
1434 CALL dbcsr_add(mat_p_omega(i, j, 1)%matrix, mat_p_omega(i, j, 2)%matrix, 1.0_dp, 1.0_dp)
1435 IF (.NOT. calc_forces) CALL dbcsr_clear(mat_p_omega(i, j, 2)%matrix)
1436 END DO
1437 END DO
1438 END IF
1439 END IF ! my_open_shell
1440
1441 END IF ! do im time
1442
1443 IF (mp2_env%ri_rpa%sigma_param /= sigma_none) THEN
1444 CALL rpa_sigma_create(rpa_sigma, mp2_env%ri_rpa%sigma_param, fm_mat_q(1), unit_nr, para_env)
1445 END IF
1446
1447 DO jquad = 1, num_integ_points
1448 IF (modulo(jquad, num_integ_group) /= color_rpa_group) cycle
1449
1450 CALL timeset(routinen//"_RPA_matrix_operations", handle3)
1451
1452 IF (do_ri_sos_laplace_mp2) THEN
1453 omega = time_frequency_grid%imaginary_time(jquad)
1454 ELSE
1455 omega = time_frequency_grid%frequency(jquad)
1456 END IF ! do_ri_sos_laplace_mp2
1457
1458 IF (do_im_time) THEN
1459 ! in case we do imag time, we already calculated fm_mat_Q by a Fourier transform from im. time
1460
1461 IF (.NOT. (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma)) THEN
1462
1463 DO ispin = 1, SIZE(mat_p_omega, 3)
1464 CALL contract_p_omega_with_mat_l(mat_p_omega(jquad, 1, ispin)%matrix, mat_l%matrix, mat_work, &
1465 eps_filter_im_time, fm_mat_work, dimen_ri, dimen_ri_red, &
1466 fm_mat_minv_l_kpoints(1, 1), fm_mat_q(ispin))
1467 END DO
1468 END IF
1469
1470 ELSE
1471 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3, A, 1X, I3, 1X, A, 1X, I3)") &
1472 "INTEG_INFO| Started with Integration point", jquad, "of", num_integ_points
1473
1474 IF (first_cycle .AND. count_ev_sc_gw > 1) THEN
1475 IF (iter_sc_gw0 == 1) THEN
1476 DO ispin = 1, nspins
1477 CALL remove_scaling_factor_rpa(fm_mat_s(ispin), virtual(ispin), &
1478 eigenval_last(:, 1, ispin), homo(ispin), omega_old)
1479 END DO
1480 ELSE
1481 DO ispin = 1, nspins
1482 CALL remove_scaling_factor_rpa(fm_mat_s(ispin), virtual(ispin), &
1483 eigenval_scf(:, 1, ispin), homo(ispin), omega_old)
1484 END DO
1485 END IF
1486 END IF
1487
1488 IF (iter_sc_gw0 > 1) THEN
1489 DO ispin = 1, nspins
1490 CALL calc_mat_q(fm_mat_s(ispin), do_ri_sos_laplace_mp2, first_cycle, virtual(ispin), &
1491 eigenval_scf(:, 1, ispin), homo(ispin), omega, omega_old, jquad, mm_style, &
1492 dimen_ri_red, dimen_ia(ispin), alpha, fm_mat_q(ispin), &
1493 fm_mat_q_gemm(ispin), do_bse, fm_mat_q_static_bse_gemm, dgemm_counter, &
1494 num_integ_points, count_ev_sc_gw)
1495 END DO
1496
1497 ! For SOS-MP2 we need both matrices separately
1498 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1499 DO ispin = 2, nspins
1500 CALL cp_fm_scale_and_add(alpha=1.0_dp, matrix_a=fm_mat_q(1), beta=1.0_dp, matrix_b=fm_mat_q(ispin))
1501 END DO
1502 END IF
1503 ELSE
1504 DO ispin = 1, nspins
1505 CALL calc_mat_q(fm_mat_s(ispin), do_ri_sos_laplace_mp2, first_cycle, virtual(ispin), &
1506 eigenval(:, 1, ispin), homo(ispin), omega, omega_old, jquad, mm_style, &
1507 dimen_ri_red, dimen_ia(ispin), alpha, fm_mat_q(ispin), &
1508 fm_mat_q_gemm(ispin), do_bse, fm_mat_q_static_bse_gemm, dgemm_counter, &
1509 num_integ_points, count_ev_sc_gw)
1510 END DO
1511 ! For open-shell BSE: the static screened-Coulomb polarizability is the
1512 ! sum over both spin channels. calc_mat_Q overwrites fm_mat_Q_static_bse_gemm
1513 ! per spin, so rebuild it here as the explicit spin sum at omega=0.
1514 IF (do_bse .AND. nspins > 1 .AND. jquad == num_integ_points .AND. &
1515 count_ev_sc_gw == 1) THEN
1516 CALL cp_fm_set_all(fm_mat_q_static_bse_gemm, 0.0_dp)
1517 DO ispin = 1, nspins
1518 CALL cp_fm_scale_and_add(1.0_dp, fm_mat_q_static_bse_gemm, &
1519 1.0_dp, fm_mat_q_gemm(ispin))
1520 END DO
1521 END IF
1522
1523 ! For SOS-MP2 we need both matrices separately
1524 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1525 DO ispin = 2, nspins
1526 CALL cp_fm_scale_and_add(alpha=1.0_dp, matrix_a=fm_mat_q(1), beta=1.0_dp, matrix_b=fm_mat_q(ispin))
1527 END DO
1528 END IF
1529
1530 END IF
1531
1532 END IF ! im time
1533
1534 ! Calculate RPA exchange energy correction
1535 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) THEN
1536 e_exchange_corr = 0.0_dp
1537 CALL exchange_work%compute(fm_mat_q(1), eigenval(:, 1, :), fm_mat_s, omega, e_exchange_corr, mp2_env)
1538
1539 ! Evaluate the final exchange energy correction
1540 e_exchange = e_exchange + e_exchange_corr*time_frequency_grid%frequency_weights(jquad)
1541 END IF
1542
1543 ! for developing Sigma functional closed and open shell are taken cared for
1544 IF (mp2_env%ri_rpa%sigma_param /= sigma_none) THEN
1545 CALL rpa_sigma_matrix_spectral(rpa_sigma, fm_mat_q(1), time_frequency_grid%frequency_weights(jquad), para_env_rpa)
1546 END IF
1547
1548 IF (do_ri_sos_laplace_mp2) THEN
1549
1550 CALL sos_mp2_postprocessing(fm_mat_q, erpa, time_frequency_grid%time_weights_at_zero_frequency(jquad))
1551
1552 IF (calc_forces .AND. .NOT. do_im_time) THEN
1553 CALL rpa_grad_matrix_operations(mp2_env, rpa_grad, do_ri_sos_laplace_mp2, &
1554 fm_mat_q, fm_mat_q_gemm, dgemm_counter, fm_mat_s, omega, homo, virtual, &
1555 eigenval(:, 1, :), time_frequency_grid%time_weights_at_zero_frequency(jquad), &
1556 unit_nr)
1557 END IF
1558 ELSE
1559 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_copy_q(fm_mat_q(1), rpa_grad)
1560
1561 CALL q_trace_and_add_unit_matrix(dimen_ri_red, trace_qomega, fm_mat_q(1))
1562
1563 IF (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma) THEN
1564 CALL invert_eps_compute_w_and_erpa_kp(dimen_ri, jquad, nkp, count_ev_sc_gw, para_env, &
1565 erpa, time_frequency_grid, &
1566 wkp_w, do_gw_im_time, do_ri_sigma_x, do_kpoints_from_gamma, &
1567 cfm_mat_q, ikp_local, &
1568 mat_p_omega(:, :, 1), mat_p_omega_kp, qs_env, eps_filter_im_time, unit_nr, &
1569 kpoints, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, &
1570 fm_mat_w, fm_mat_ri_global_work, mat_minvvminv, &
1571 fm_matrix_minv, fm_matrix_minv_vtrunc_minv)
1572 ELSE
1573 CALL compute_erpa_by_freq_int(dimen_ri_red, trace_qomega, fm_mat_q(1), para_env_rpa, erpa, &
1574 time_frequency_grid%frequency_weights(jquad))
1575 END IF
1576
1577 IF (calc_forces .AND. .NOT. do_im_time) THEN
1578 CALL rpa_grad_matrix_operations(mp2_env, rpa_grad, do_ri_sos_laplace_mp2, &
1579 fm_mat_q, fm_mat_q_gemm, dgemm_counter, fm_mat_s, omega, homo, virtual, &
1580 eigenval(:, 1, :), time_frequency_grid%frequency_weights(jquad), unit_nr)
1581 END IF
1582 END IF ! do_ri_sos_laplace_mp2
1583
1584 ! save omega and reset the first_cycle flag
1585 first_cycle = .false.
1586 omega_old = omega
1587
1588 CALL timestop(handle3)
1589
1590 IF (my_do_gw) THEN
1591
1592 CALL get_fermi_level_offset(fermi_level_offset, fermi_level_offset_input, eigenval(:, 1, :), homo)
1593
1594 ! do_im_time = TRUE means low-scaling calculation
1595 IF (do_im_time) THEN
1596 ! only for molecules
1597 IF (.NOT. (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma)) THEN
1598 CALL compute_w_cubic_gw(fm_mat_w, fm_mat_q(1), fm_mat_work, dimen_ri, fm_mat_minv_l_kpoints, &
1599 time_frequency_grid, jquad, omega)
1600 END IF
1601 ELSE
1602 CALL compute_gw_self_energy(vec_sigma_c_gw, dimen_nm_gw, dimen_ri_red, gw_corr_lev_occ, &
1603 gw_corr_lev_virt, homo, jquad, nmo, num_fit_points, &
1604 do_im_time, do_periodic, first_cycle_periodic_correction, &
1605 fermi_level_offset, &
1606 omega, eigenval(:, 1, :), delta_corr, vec_omega_fit_gw, vec_w_gw, &
1607 time_frequency_grid, &
1608 fm_mat_q(1), fm_mat_r_gw, fm_mat_s_gw, &
1609 fm_mat_s_gw_work, mo_coeff(1), para_env, &
1610 para_env_rpa, matrix_berry_im_mo_mo, matrix_berry_re_mo_mo, &
1611 kpoints, qs_env, mp2_env)
1612 END IF
1613 END IF
1614
1615 IF (unit_nr > 0) CALL m_flush(unit_nr)
1616 CALL para_env_rpa%sync() ! sync to see output
1617
1618 END DO ! jquad
1619
1620 IF (mp2_env%ri_rpa%sigma_param /= sigma_none) THEN
1621 CALL finalize_rpa_sigma(rpa_sigma, unit_nr, mp2_env%ri_rpa%e_sigma_corr, para_env, do_minimax_quad)
1622 IF (do_minimax_quad) mp2_env%ri_rpa%e_sigma_corr = mp2_env%ri_rpa%e_sigma_corr/2.0_dp
1623 CALL para_env%sum(mp2_env%ri_rpa%e_sigma_corr)
1624 END IF
1625
1626 CALL para_env%sum(erpa)
1627
1628 IF (.NOT. (do_ri_sos_laplace_mp2)) THEN
1629 erpa = erpa/(pi*2.0_dp)
1630 IF (do_minimax_quad) erpa = erpa/2.0_dp
1631 END IF
1632
1633 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) THEN
1634 CALL para_env%sum(e_exchange)
1635 e_exchange = e_exchange/(pi*2.0_dp)
1636 IF (do_minimax_quad) e_exchange = e_exchange/2.0_dp
1637 mp2_env%ri_rpa%ener_exchange = e_exchange
1638 END IF
1639
1640 IF (calc_forces .AND. do_ri_sos_laplace_mp2 .AND. do_im_time) THEN
1641 IF (my_open_shell) THEN
1642 pspin = 1
1643 qspin = 2
1644 CALL calc_laplace_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1645 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), cfm_mo_coeff, homo, &
1646 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1647 ends_array_mc_block, nmo, eigenval(:, 1, :), &
1648 time_frequency_grid, &
1649 cut_memory, pspin, qspin, my_open_shell, &
1650 unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
1651 pspin = 2
1652 qspin = 1
1653 CALL calc_laplace_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1654 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), cfm_mo_coeff, homo, &
1655 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1656 ends_array_mc_block, nmo, eigenval(:, 1, :), &
1657 time_frequency_grid, &
1658 cut_memory, pspin, qspin, my_open_shell, &
1659 unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
1660
1661 ELSE
1662 pspin = 1
1663 qspin = 1
1664 CALL calc_laplace_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1665 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), cfm_mo_coeff, homo, &
1666 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1667 ends_array_mc_block, nmo, eigenval(:, 1, :), &
1668 time_frequency_grid, &
1669 cut_memory, pspin, qspin, my_open_shell, &
1670 unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
1671 END IF
1672 CALL calc_post_loop_forces(force_data, unit_nr, qs_env)
1673 END IF !laplace SOS-MP2
1674
1675 IF (calc_forces .AND. do_im_time .AND. .NOT. do_ri_sos_laplace_mp2) THEN
1676 DO ispin = 1, nspins
1677 CALL calc_rpa_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1678 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), cfm_mo_coeff, homo, &
1679 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1680 ends_array_mc_block, nmo, eigenval(:, 1, :), &
1681 e_fermi(ispin), time_frequency_grid, cut_memory, ispin, my_open_shell, &
1682 unit_nr, dbcsr_time, &
1683 dbcsr_nflop, mp2_env, qs_env)
1684 END DO
1685 CALL calc_post_loop_forces(force_data, unit_nr, qs_env)
1686 END IF
1687
1688 IF (do_im_time) THEN
1689
1690 my_flop_rate = real(dbcsr_nflop, dp)/(1.0e09_dp*dbcsr_time)
1691 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(/T3,A,T73,ES8.2)") &
1692 "PERFORMANCE| DBCSR total number of flops:", real(dbcsr_nflop*para_env%num_pe, dp)
1693 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,F15.2)") &
1694 "PERFORMANCE| DBCSR total execution time:", dbcsr_time
1695 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,F15.2)") &
1696 "PERFORMANCE| DBCSR flop rate (Gflops / MPI rank):", my_flop_rate
1697
1698 ELSE
1699
1700 CALL dgemm_counter_write(dgemm_counter, para_env)
1701
1702 END IF
1703
1704 ! GW: for low-scaling calculation: Compute self-energy Sigma(i*tau), Sigma(i*omega)
1705 ! for low-scaling and ordinary-scaling: analytic continuation from Sigma(iw) -> Sigma(w)
1706 ! and correction of quasiparticle energies e_n^GW
1707 IF (my_do_gw) THEN
1708
1709 CALL compute_qp_energies(vec_sigma_c_gw, count_ev_sc_gw, gw_corr_lev_occ, &
1710 gw_corr_lev_tot, gw_corr_lev_virt, homo, &
1711 nmo, num_fit_points, &
1712 unit_nr, do_apply_ic_corr_to_gw, do_im_time, &
1713 do_periodic, do_ri_sigma_x, first_cycle_periodic_correction, &
1714 e_fermi, eps_filter, fermi_level_offset, &
1715 delta_corr, eigenval, &
1716 eigenval_last, eigenval_scf, iter_sc_gw0, exit_ev_gw, &
1717 time_frequency_grid, vec_omega_fit_gw, vec_sigma_x_gw, &
1718 mp2_env%ri_g0w0%ic_corr_list, &
1719 cfm_mo_coeff, mo_coeff(1), fm_mat_w, para_env, &
1720 para_env_rpa, mat_dm, mat_minvvminv, &
1721 t_3c_o, t_3c_m, t_3c_overl_int_ao_mo, t_3c_o_compressed, t_3c_o_mo_compressed, &
1722 t_3c_o_ind, t_3c_o_mo_ind, &
1723 t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, &
1724 matrix_berry_im_mo_mo, matrix_berry_re_mo_mo, mat_w, matrix_s, &
1725 kpoints, mp2_env, qs_env, nkp_self_energy, do_kpoints_cubic_rpa, &
1726 starts_array_mc, ends_array_mc)
1727
1728 ! if HOMO-LUMO gap differs by less than mp2_env%ri_g0w0%eps_ev_sc_iter, exit ev sc GW loop
1729 IF (exit_ev_gw) EXIT
1730
1731 END IF ! my_do_gw if
1732
1733 END DO ! evGW loop
1734
1735 IF (do_ic_model) THEN
1736
1737 IF (my_open_shell) THEN
1738
1739 CALL calculate_ic_correction(eigenval(:, 1, 1), mat_minvvminv%matrix, &
1740 t_3c_overl_nnp_ic(1), t_3c_overl_nnp_ic_reflected(1), &
1741 gw_corr_lev_tot, &
1742 gw_corr_lev_occ(1), gw_corr_lev_virt(1), homo(1), unit_nr, &
1743 print_ic_values, para_env, do_alpha=.true.)
1744
1745 CALL calculate_ic_correction(eigenval(:, 1, 2), mat_minvvminv%matrix, &
1746 t_3c_overl_nnp_ic(2), t_3c_overl_nnp_ic_reflected(2), &
1747 gw_corr_lev_tot, &
1748 gw_corr_lev_occ(2), gw_corr_lev_virt(2), homo(2), unit_nr, &
1749 print_ic_values, para_env, do_beta=.true.)
1750
1751 ELSE
1752
1753 CALL calculate_ic_correction(eigenval(:, 1, 1), mat_minvvminv%matrix, &
1754 t_3c_overl_nnp_ic(1), t_3c_overl_nnp_ic_reflected(1), &
1755 gw_corr_lev_tot, &
1756 gw_corr_lev_occ(1), gw_corr_lev_virt(1), homo(1), unit_nr, &
1757 print_ic_values, para_env)
1758
1759 END IF
1760
1761 END IF
1762
1763 ! postprocessing after GW for Bethe-Salpeter
1764 IF (do_bse) THEN
1765 ! Check used GW flavor; in Case of evGW we use W0 for BSE
1766 ! Use environment variable, since local iter_evGW is overwritten if evGW0 is invoked
1767 IF (mp2_env%ri_g0w0%iter_evGW > 1) THEN
1768 IF (unit_nr > 0) THEN
1769 CALL cp_warn(__location__, &
1770 "BSE@evGW applies W0, i.e. screening with DFT energies to the BSE!")
1771 END IF
1772 END IF
1773 ! Create a per-spin copy of fm_mat_S for usage in BSE
1774 ALLOCATE (fm_mat_s_ia_bse(nspins))
1775 DO ispin = 1, nspins
1776 CALL cp_fm_create(fm_mat_s_ia_bse(ispin), fm_mat_s(ispin)%matrix_struct)
1777 CALL cp_fm_to_fm(fm_mat_s(ispin), fm_mat_s_ia_bse(ispin))
1778 ! Remove energy/frequency factor from 3c-Integral for BSE
1779 IF (iter_sc_gw0 == 1) THEN
1780 CALL remove_scaling_factor_rpa(fm_mat_s_ia_bse(ispin), virtual(ispin), &
1781 eigenval_last(:, 1, ispin), homo(ispin), omega)
1782 ELSE
1783 CALL remove_scaling_factor_rpa(fm_mat_s_ia_bse(ispin), virtual(ispin), &
1784 eigenval_scf(:, 1, ispin), homo(ispin), omega)
1785 END IF
1786 END DO
1787 ! Main routine for all BSE postprocessing
1788 CALL start_bse_calculation(fm_mat_s_ia_bse, fm_mat_s_ij_bse, fm_mat_s_ab_bse, &
1789 fm_mat_q_static_bse_gemm, &
1790 eigenval, eigenval_scf, &
1791 homo, virtual, dimen_ri, dimen_ri_red, bse_lev_virt, &
1792 gd_array, color_sub, mp2_env, qs_env, mo_coeff, unit_nr)
1793 ! Release per-spin BSE-copy of fm_mat_S
1794 DO ispin = 1, nspins
1795 CALL cp_fm_release(fm_mat_s_ia_bse(ispin))
1796 END DO
1797 DEALLOCATE (fm_mat_s_ia_bse)
1798 END IF
1799
1800 IF (my_do_gw) THEN
1801 CALL deallocate_matrices_gw(fm_mat_s_gw_work, vec_w_gw, vec_sigma_c_gw, vec_omega_fit_gw, &
1802 mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw, &
1803 eigenval_last, eigenval_scf, do_periodic, matrix_berry_re_mo_mo, matrix_berry_im_mo_mo, &
1804 kpoints, vec_sigma_x_gw,.NOT. do_im_time)
1805 END IF
1806
1807 IF (do_im_time) THEN
1808
1809 CALL dealloc_im_time(cfm_mo_coeff, index_to_cell_3c, &
1810 cell_to_index_3c, do_ic_model, &
1811 do_kpoints_cubic_rpa, do_kpoints_from_gamma, do_ri_sigma_x, &
1812 has_mat_p_blocks, &
1813 wkp_w, cfm_mat_q, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, &
1814 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, fm_mat_ri_global_work, fm_mat_work, &
1815 mat_dm, mat_l, &
1816 mat_minvvminv, mat_p_omega, mat_p_omega_kp, &
1817 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, mat_work, qs_env)
1818
1819 IF (my_do_gw) THEN
1820 CALL deallocate_matrices_gw_im_time(do_ic_model, do_kpoints_cubic_rpa, fm_mat_w, &
1821 t_3c_overl_int_ao_mo, t_3c_o_mo_compressed, t_3c_o_mo_ind, &
1822 t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, &
1823 t_3c_overl_nnp_ic, t_3c_overl_nnp_ic_reflected, &
1824 mat_w, qs_env)
1825 END IF
1826
1827 END IF
1828
1829 IF (.NOT. do_im_time .AND. .NOT. do_ri_sos_laplace_mp2) CALL exchange_work%release()
1830
1831 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1832 DEALLOCATE (trace_qomega)
1833 END IF
1834
1835 CALL time_frequency_grid_release(time_frequency_grid)
1836
1837 IF (do_im_time .AND. calc_forces) THEN
1838 CALL im_time_force_release(force_data)
1839 END IF
1840
1841 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_finalize(rpa_grad, mp2_env, para_env_sub, para_env, &
1842 qs_env, gd_array, color_sub, do_ri_sos_laplace_mp2, &
1843 homo, virtual)
1844
1845 CALL timestop(handle)
1846
1847 END SUBROUTINE rpa_num_int
1848
1849! **************************************************************************************************
1850!> \brief ...
1851!> \param para_env ...
1852!> \param unit_nr ...
1853!> \param homo ...
1854!> \param Eigenval ...
1855!> \param num_integ_points ...
1856!> \param do_im_time ...
1857!> \param do_ri_sos_laplace_mp2 ...
1858!> \param do_print ...
1859!> \param qs_env ...
1860!> \param do_gw_im_time ...
1861!> \param do_kpoints_cubic_RPA ...
1862!> \param e_fermi ...
1863!> \param grid ...
1864! **************************************************************************************************
1865 SUBROUTINE get_minimax_grid(para_env, unit_nr, homo, Eigenval, num_integ_points, &
1866 do_im_time, do_ri_sos_laplace_mp2, do_print, qs_env, do_gw_im_time, &
1867 do_kpoints_cubic_RPA, e_fermi, grid)
1868
1869 TYPE(mp_para_env_type), INTENT(IN) :: para_env
1870 INTEGER, INTENT(IN) :: unit_nr
1871 INTEGER, DIMENSION(:), INTENT(IN) :: homo
1872 REAL(kind=dp), DIMENSION(:, :, :), INTENT(IN) :: eigenval
1873 INTEGER, INTENT(IN) :: num_integ_points
1874 LOGICAL, INTENT(IN) :: do_im_time, do_ri_sos_laplace_mp2, &
1875 do_print
1876 TYPE(qs_environment_type), POINTER :: qs_env
1877 LOGICAL, INTENT(IN) :: do_gw_im_time, do_kpoints_cubic_rpa
1878 REAL(kind=dp), INTENT(OUT) :: e_fermi
1879 TYPE(time_frequency_grid_type), INTENT(OUT) :: grid
1880
1881 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_minimax_grid'
1882 INTEGER, PARAMETER :: num_points_per_magnitude = 200
1883
1884 INTEGER :: handle, jquad
1885 LOGICAL :: used_external_backend
1886 REAL(kind=dp) :: e_range, emax, emin, max_error_min
1887
1888 CALL timeset(routinen, handle)
1889
1890 CALL determine_energy_range(qs_env, para_env, homo, eigenval, do_ri_sos_laplace_mp2, &
1891 do_kpoints_cubic_rpa, emin, emax, e_range, e_fermi)
1892
1893 ! Open-shell uses ONE minimax grid for the combined [min gap, max span] over both spins (the
1894 ! superset covers each channel, so it is accurate; per-spin grids would only be more efficient).
1895 IF (SIZE(homo) > 1) THEN
1896 CALL cp_hint(__location__, &
1897 "Open-shell RPA/GW uses one minimax grid spanning [min gap, max span] across "// &
1898 "both spin channels; raise QUADRATURE_POINTS if QP convergence is marginal for "// &
1899 "strongly spin-asymmetric systems.")
1900 END IF
1901
1902 CALL build_minimax_time_frequency_grid(num_integ_points, emin, emax, &
1903 qs_env%mp2_env%ri_g0w0%regularization_minimax, &
1904 num_points_per_magnitude, grid, &
1905 build_frequency=.NOT. do_ri_sos_laplace_mp2, &
1906 build_time=do_im_time .OR. do_ri_sos_laplace_mp2, &
1907 build_transforms=do_im_time .AND. .NOT. do_ri_sos_laplace_mp2, &
1908 build_sine=do_im_time .AND. (.NOT. do_ri_sos_laplace_mp2) .AND. do_gw_im_time, &
1909 time_scaling=merge(1.0_dp, 2.0_dp, do_ri_sos_laplace_mp2), &
1910 time_weight_scaling=merge(1.0_dp, 2.0_dp, do_ri_sos_laplace_mp2), &
1911 max_fit_error=max_error_min, print_warning=.true., unit_nr=unit_nr, &
1912 prefer_external_backend=.true., used_external_backend=used_external_backend)
1913
1914 ! Keep the native diagnostics and warning behavior in this RPA policy wrapper. The external
1915 ! backend reports its diagnostics from the grid builder.
1916 IF (used_external_backend) THEN
1917 CALL timestop(handle)
1918 RETURN
1919 END IF
1920
1921 IF (num_integ_points > 20 .AND. e_range < 100.0_dp) THEN
1922 IF (unit_nr > 0) THEN
1923 CALL cp_warn(__location__, &
1924 "You requested a large minimax grid (> 20 points) for a small minimax range R (R < 100). "// &
1925 "That may lead to numerical "// &
1926 "instabilities when computing minimax grid weights. You can prevent small ranges by choosing "// &
1927 "a larger basis set with higher angular momenta or alternatively using all-electron calculations.")
1928 END IF
1929 END IF
1930
1931 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1932 IF (unit_nr > 0 .AND. do_print) THEN
1933 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
1934 "MINIMAX_INFO| Number of integration points:", num_integ_points
1935 WRITE (unit=unit_nr, fmt="(T3,A,T66,F15.4)") &
1936 "MINIMAX_INFO| Gap for the minimax approximation:", emin
1937 WRITE (unit=unit_nr, fmt="(T3,A,T66,F15.4)") &
1938 "MINIMAX_INFO| Range for the minimax approximation:", e_range
1939 WRITE (unit=unit_nr, fmt="(T3,A,T54,A,T72,A)") "MINIMAX_INFO| Minimax parameters:", "Weights", "Abscissas"
1940 DO jquad = 1, num_integ_points
1941 WRITE (unit=unit_nr, fmt="(T41,F20.10,F20.10)") &
1942 grid%frequency_weights(jquad)/emin, grid%frequency(jquad)/emin
1943 END DO
1944 CALL m_flush(unit_nr)
1945 END IF
1946 END IF
1947
1948 IF (do_im_time .OR. do_ri_sos_laplace_mp2) THEN
1949 IF (unit_nr > 0 .AND. do_print) THEN
1950 WRITE (unit=unit_nr, fmt="(T3,A,T66,F15.4)") &
1951 "MINIMAX_INFO| Range for the minimax approximation:", e_range
1952 WRITE (unit=unit_nr, fmt="(T3,A,T66,F15.4)") &
1953 "MINIMAX_INFO| Gap:", emin
1954 WRITE (unit=unit_nr, fmt="(T3,A,T54,A,T72,A)") &
1955 "MINIMAX_INFO| Minimax parameters of the time grid:", "Weights", "Abscissas"
1956 DO jquad = 1, num_integ_points
1957 WRITE (unit=unit_nr, fmt="(T41,F20.10,F20.10)") &
1958 grid%time_weights_at_zero_frequency(jquad)*emin, grid%imaginary_time(jquad)*emin
1959 END DO
1960 CALL m_flush(unit_nr)
1961 END IF
1962
1963 IF (unit_nr > 0 .AND. do_im_time .AND. do_gw_im_time .AND. .NOT. do_ri_sos_laplace_mp2) THEN
1964 WRITE (unit=unit_nr, fmt="(T3,A,T66,ES15.2)") &
1965 "MINIMAX_INFO| Maximum deviation among requested minimax transform fits:", max_error_min
1966 END IF
1967 END IF
1968
1969 CALL timestop(handle)
1970
1971 END SUBROUTINE get_minimax_grid
1972
1973! **************************************************************************************************
1974!> \brief Construct a Clenshaw-Curtis grid after determining its RPA scaling.
1975!> \param para_env ...
1976!> \param para_env_RPA ...
1977!> \param unit_nr ...
1978!> \param homo ...
1979!> \param virtual ...
1980!> \param Eigenval ...
1981!> \param num_integ_points ...
1982!> \param num_integ_group ...
1983!> \param color_rpa_group ...
1984!> \param fm_mat_S ...
1985!> \param my_do_gw ...
1986!> \param ext_scaling ...
1987!> \param grid ...
1988! **************************************************************************************************
1989 SUBROUTINE get_clenshaw_grid(para_env, para_env_RPA, unit_nr, homo, virtual, Eigenval, num_integ_points, &
1990 num_integ_group, color_rpa_group, fm_mat_S, my_do_gw, &
1991 ext_scaling, grid)
1992
1993 TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_rpa
1994 INTEGER, INTENT(IN) :: unit_nr
1995 INTEGER, DIMENSION(:), INTENT(IN) :: homo, virtual
1996 REAL(kind=dp), DIMENSION(:, :, :), INTENT(IN) :: eigenval
1997 INTEGER, INTENT(IN) :: num_integ_points, num_integ_group, &
1998 color_rpa_group
1999 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: fm_mat_s
2000 LOGICAL, INTENT(IN) :: my_do_gw
2001 REAL(kind=dp), INTENT(IN) :: ext_scaling
2002 TYPE(time_frequency_grid_type), INTENT(OUT) :: grid
2003
2004 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_clenshaw_grid'
2005
2006 INTEGER :: handle
2007 REAL(kind=dp) :: a_scaling
2008
2009 CALL timeset(routinen, handle)
2010
2011 CALL build_clenshaw_grid(num_integ_points, grid)
2012
2013 IF (my_do_gw .AND. ext_scaling > 0.0_dp) THEN
2014 a_scaling = ext_scaling
2015 ELSE
2016 CALL calc_scaling_factor(a_scaling, para_env, para_env_rpa, homo, virtual, eigenval, &
2017 num_integ_points, num_integ_group, color_rpa_group, &
2018 grid%frequency, grid%frequency_weights, fm_mat_s)
2019 END IF
2020
2021 IF (unit_nr > 0) WRITE (unit_nr, '(T3,A,T56,F25.5)') 'INTEG_INFO| Scaling parameter:', a_scaling
2022
2023 grid%frequency_weights(:) = grid%frequency_weights(:)*a_scaling
2024 grid%frequency(:) = a_scaling/tan(grid%frequency(:))
2025
2026 CALL timestop(handle)
2027
2028 END SUBROUTINE get_clenshaw_grid
2029
2030! **************************************************************************************************
2031!> \brief ...
2032!> \param a_scaling_ext ...
2033!> \param para_env ...
2034!> \param para_env_RPA ...
2035!> \param homo ...
2036!> \param virtual ...
2037!> \param Eigenval ...
2038!> \param num_integ_points ...
2039!> \param num_integ_group ...
2040!> \param color_rpa_group ...
2041!> \param tj_ext ...
2042!> \param wj_ext ...
2043!> \param fm_mat_S ...
2044! **************************************************************************************************
2045 SUBROUTINE calc_scaling_factor(a_scaling_ext, para_env, para_env_RPA, homo, virtual, Eigenval, &
2046 num_integ_points, num_integ_group, color_rpa_group, &
2047 tj_ext, wj_ext, fm_mat_S)
2048 REAL(kind=dp), INTENT(OUT) :: a_scaling_ext
2049 TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_rpa
2050 INTEGER, DIMENSION(:), INTENT(IN) :: homo, virtual
2051 REAL(kind=dp), DIMENSION(:, :, :), INTENT(IN) :: eigenval
2052 INTEGER, INTENT(IN) :: num_integ_points, num_integ_group, &
2053 color_rpa_group
2054 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
2055 INTENT(IN) :: tj_ext, wj_ext
2056 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: fm_mat_s
2057
2058 CHARACTER(LEN=*), PARAMETER :: routinen = 'calc_scaling_factor'
2059
2060 INTEGER :: handle, icycle, jquad, ncol_local, &
2061 ncol_local_beta, nspins
2062 LOGICAL :: my_open_shell
2063 REAL(kind=dp) :: a_high, a_low, a_scaling, conv_param, eps, first_deriv, left_term, &
2064 right_term, right_term_ref, right_term_ref_beta, step
2065 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: cottj, d_ia, d_ia_beta, iaia_ri, &
2066 iaia_ri_beta, m_ia, m_ia_beta
2067 TYPE(mp_para_env_type), POINTER :: para_env_col, para_env_col_beta
2068
2069 CALL timeset(routinen, handle)
2070
2071 nspins = SIZE(homo)
2072 my_open_shell = (nspins == 2)
2073
2074 eps = 1.0e-10_dp
2075
2076 ALLOCATE (cottj(num_integ_points))
2077
2078 ! calculate the cotangent of the abscissa tj
2079 DO jquad = 1, num_integ_points
2080 cottj(jquad) = 1.0_dp/tan(tj_ext(jquad))
2081 END DO
2082
2083 CALL calc_ia_ia_integrals(para_env_rpa, homo(1), virtual(1), ncol_local, right_term_ref, eigenval(:, 1, 1), &
2084 d_ia, iaia_ri, m_ia, fm_mat_s(1), para_env_col)
2085
2086 ! In the open shell case do point 1-2-3 for the beta spin
2087 IF (my_open_shell) THEN
2088 CALL calc_ia_ia_integrals(para_env_rpa, homo(2), virtual(2), ncol_local_beta, right_term_ref_beta, eigenval(:, 1, 2), &
2089 d_ia_beta, iaia_ri_beta, m_ia_beta, fm_mat_s(2), para_env_col_beta)
2090
2091 right_term_ref = right_term_ref + right_term_ref_beta
2092 END IF
2093
2094 ! bcast the result
2095 IF (para_env%mepos == 0) THEN
2096 CALL para_env%bcast(right_term_ref, 0)
2097 ELSE
2098 right_term_ref = 0.0_dp
2099 CALL para_env%bcast(right_term_ref, 0)
2100 END IF
2101
2102 ! 5) start iteration for solving the non-linear equation by bisection
2103 ! find limit, here step=0.5 seems a good compromise
2104 conv_param = 100.0_dp*epsilon(right_term_ref)
2105 step = 0.5_dp
2106 a_low = 0.0_dp
2107 a_high = step
2108 right_term = -right_term_ref
2109 DO icycle = 1, num_integ_points*2
2110 a_scaling = a_high
2111
2112 CALL calculate_objfunc(a_scaling, left_term, first_deriv, num_integ_points, my_open_shell, &
2113 m_ia, cottj, wj_ext, d_ia, d_ia_beta, m_ia_beta, &
2114 ncol_local, ncol_local_beta, num_integ_group, color_rpa_group, &
2115 para_env, para_env_col, para_env_col_beta)
2116 left_term = left_term/4.0_dp/pi*a_scaling
2117
2118 IF (abs(left_term) > abs(right_term) .OR. abs(left_term + right_term) <= conv_param) EXIT
2119 a_low = a_high
2120 a_high = a_high + step
2121
2122 END DO
2123
2124 IF (abs(left_term + right_term) >= conv_param) THEN
2125 IF (a_scaling >= 2*num_integ_points*step) THEN
2126 a_scaling = 1.0_dp
2127 ELSE
2128
2129 DO icycle = 1, num_integ_points*2
2130 a_scaling = (a_low + a_high)/2.0_dp
2131
2132 CALL calculate_objfunc(a_scaling, left_term, first_deriv, num_integ_points, my_open_shell, &
2133 m_ia, cottj, wj_ext, d_ia, d_ia_beta, m_ia_beta, &
2134 ncol_local, ncol_local_beta, num_integ_group, color_rpa_group, &
2135 para_env, para_env_col, para_env_col_beta)
2136 left_term = left_term/4.0_dp/pi*a_scaling
2137
2138 IF (abs(left_term) > abs(right_term)) THEN
2139 a_high = a_scaling
2140 ELSE
2141 a_low = a_scaling
2142 END IF
2143
2144 IF (abs(a_high - a_low) < 1.0e-5_dp) EXIT
2145
2146 END DO
2147
2148 END IF
2149 END IF
2150
2151 a_scaling_ext = a_scaling
2152 CALL para_env%bcast(a_scaling_ext, 0)
2153
2154 DEALLOCATE (cottj)
2155 DEALLOCATE (iaia_ri)
2156 DEALLOCATE (d_ia)
2157 DEALLOCATE (m_ia)
2158 CALL mp_para_env_release(para_env_col)
2159
2160 IF (my_open_shell) THEN
2161 DEALLOCATE (iaia_ri_beta)
2162 DEALLOCATE (d_ia_beta)
2163 DEALLOCATE (m_ia_beta)
2164 CALL mp_para_env_release(para_env_col_beta)
2165 END IF
2166
2167 CALL timestop(handle)
2168
2169 END SUBROUTINE calc_scaling_factor
2170
2171! **************************************************************************************************
2172!> \brief ...
2173!> \param para_env_RPA ...
2174!> \param homo ...
2175!> \param virtual ...
2176!> \param ncol_local ...
2177!> \param right_term_ref ...
2178!> \param Eigenval ...
2179!> \param D_ia ...
2180!> \param iaia_RI ...
2181!> \param M_ia ...
2182!> \param fm_mat_S ...
2183!> \param para_env_col ...
2184! **************************************************************************************************
2185 SUBROUTINE calc_ia_ia_integrals(para_env_RPA, homo, virtual, ncol_local, right_term_ref, Eigenval, &
2186 D_ia, iaia_RI, M_ia, fm_mat_S, para_env_col)
2187
2188 TYPE(mp_para_env_type), INTENT(IN) :: para_env_rpa
2189 INTEGER, INTENT(IN) :: homo, virtual
2190 INTEGER, INTENT(OUT) :: ncol_local
2191 REAL(kind=dp), INTENT(OUT) :: right_term_ref
2192 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: eigenval
2193 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
2194 INTENT(OUT) :: d_ia, iaia_ri, m_ia
2195 TYPE(cp_fm_type), INTENT(IN) :: fm_mat_s
2196 TYPE(mp_para_env_type), POINTER :: para_env_col
2197
2198 CHARACTER(LEN=*), PARAMETER :: routinen = 'calc_ia_ia_integrals'
2199
2200 INTEGER :: avirt, color_col, color_row, handle, &
2201 i_global, iib, iocc, nrow_local
2202 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
2203 REAL(kind=dp) :: eigen_diff
2204 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: iaia_ri_dp
2205 TYPE(mp_para_env_type), POINTER :: para_env_row
2206
2207 CALL timeset(routinen, handle)
2208
2209 ! calculate the (ia|ia) RI integrals
2210 ! ----------------------------------
2211 ! 1) get info fm_mat_S
2212 CALL cp_fm_get_info(matrix=fm_mat_s, &
2213 nrow_local=nrow_local, &
2214 ncol_local=ncol_local, &
2215 row_indices=row_indices, &
2216 col_indices=col_indices)
2217
2218 ! allocate the local buffer of iaia_RI integrals (dp kind)
2219 ALLOCATE (iaia_ri_dp(ncol_local))
2220 iaia_ri_dp = 0.0_dp
2221
2222 ! 2) perform the local multiplication SUM_K (ia|K)*(ia|K)
2223 DO iib = 1, ncol_local
2224 iaia_ri_dp(iib) = iaia_ri_dp(iib) + dot_product(fm_mat_s%local_data(:, iib), fm_mat_s%local_data(:, iib))
2225 END DO
2226
2227 ! 3) sum the result with the processes of the RPA_group having the same columns
2228 ! _______ia______ _
2229 ! | | | | | | |
2230 ! --> | 1 | 5 | 9 | 13| SUM --> | |
2231 ! |___|__ |___|___| |_|
2232 ! | | | | | | |
2233 ! --> | 2 | 6 | 10| 14| SUM --> | |
2234 ! K |___|___|___|___| |_| (ia|ia)_RI
2235 ! | | | | | | |
2236 ! --> | 3 | 7 | 11| 15| SUM --> | |
2237 ! |___|___|___|___| |_|
2238 ! | | | | | | |
2239 ! --> | 4 | 8 | 12| 16| SUM --> | |
2240 ! |___|___|___|___| |_|
2241 !
2242
2243 color_col = fm_mat_s%matrix_struct%context%mepos(2)
2244 ALLOCATE (para_env_col)
2245 CALL para_env_col%from_split(para_env_rpa, color_col)
2246
2247 CALL para_env_col%sum(iaia_ri_dp)
2248
2249 ! convert the iaia_RI_dp into double-double precision
2250 ALLOCATE (iaia_ri(ncol_local))
2251 DO iib = 1, ncol_local
2252 iaia_ri(iib) = iaia_ri_dp(iib)
2253 END DO
2254 DEALLOCATE (iaia_ri_dp)
2255
2256 ! 4) calculate the right hand term, D_ia is the matrix containing the
2257 ! orbital energy differences, M_ia is the diagonal of the full RPA 'excitation'
2258 ! matrix
2259 ALLOCATE (d_ia(ncol_local))
2260
2261 ALLOCATE (m_ia(ncol_local))
2262
2263 DO iib = 1, ncol_local
2264 i_global = col_indices(iib)
2265
2266 iocc = max(1, i_global - 1)/virtual + 1
2267 avirt = i_global - (iocc - 1)*virtual
2268 eigen_diff = eigenval(avirt + homo) - eigenval(iocc)
2269
2270 d_ia(iib) = eigen_diff
2271 END DO
2272
2273 DO iib = 1, ncol_local
2274 m_ia(iib) = d_ia(iib)*d_ia(iib) + 2.0_dp*d_ia(iib)*iaia_ri(iib)
2275 END DO
2276
2277 right_term_ref = 0.0_dp
2278 DO iib = 1, ncol_local
2279 right_term_ref = right_term_ref + (sqrt(m_ia(iib)) - d_ia(iib) - iaia_ri(iib))
2280 END DO
2281 right_term_ref = right_term_ref/2.0_dp
2282
2283 ! sum the result with the processes of the RPA_group having the same row
2284 color_row = fm_mat_s%matrix_struct%context%mepos(1)
2285 ALLOCATE (para_env_row)
2286 CALL para_env_row%from_split(para_env_rpa, color_row)
2287
2288 ! allocate communication array for rows
2289 CALL para_env_row%sum(right_term_ref)
2290
2291 CALL mp_para_env_release(para_env_row)
2292
2293 CALL timestop(handle)
2294
2295 END SUBROUTINE calc_ia_ia_integrals
2296
2297! **************************************************************************************************
2298!> \brief ...
2299!> \param a_scaling ...
2300!> \param left_term ...
2301!> \param first_deriv ...
2302!> \param num_integ_points ...
2303!> \param my_open_shell ...
2304!> \param M_ia ...
2305!> \param cottj ...
2306!> \param wj ...
2307!> \param D_ia ...
2308!> \param D_ia_beta ...
2309!> \param M_ia_beta ...
2310!> \param ncol_local ...
2311!> \param ncol_local_beta ...
2312!> \param num_integ_group ...
2313!> \param color_rpa_group ...
2314!> \param para_env ...
2315!> \param para_env_col ...
2316!> \param para_env_col_beta ...
2317! **************************************************************************************************
2318 SUBROUTINE calculate_objfunc(a_scaling, left_term, first_deriv, num_integ_points, my_open_shell, &
2319 M_ia, cottj, wj, D_ia, D_ia_beta, M_ia_beta, &
2320 ncol_local, ncol_local_beta, num_integ_group, color_rpa_group, &
2321 para_env, para_env_col, para_env_col_beta)
2322 REAL(kind=dp), INTENT(IN) :: a_scaling
2323 REAL(kind=dp), INTENT(INOUT) :: left_term, first_deriv
2324 INTEGER, INTENT(IN) :: num_integ_points
2325 LOGICAL, INTENT(IN) :: my_open_shell
2326 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
2327 INTENT(IN) :: m_ia, cottj, wj, d_ia, d_ia_beta, &
2328 m_ia_beta
2329 INTEGER, INTENT(IN) :: ncol_local, ncol_local_beta, &
2330 num_integ_group, color_rpa_group
2331 TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_col
2332 TYPE(mp_para_env_type), POINTER :: para_env_col_beta
2333
2334 INTEGER :: iib, jquad
2335 REAL(kind=dp) :: first_deriv_beta, left_term_beta, omega
2336
2337 left_term = 0.0_dp
2338 first_deriv = 0.0_dp
2339 left_term_beta = 0.0_dp
2340 first_deriv_beta = 0.0_dp
2341 DO jquad = 1, num_integ_points
2342 ! parallelize over integration points
2343 IF (modulo(jquad, num_integ_group) /= color_rpa_group) cycle
2344 omega = a_scaling*cottj(jquad)
2345
2346 DO iib = 1, ncol_local
2347 ! parallelize over ia elements in the para_env_row group
2348 IF (modulo(iib, para_env_col%num_pe) /= para_env_col%mepos) cycle
2349 ! calculate left_term
2350 left_term = left_term + wj(jquad)* &
2351 (log(1.0_dp + (m_ia(iib) - d_ia(iib)**2)/(omega**2 + d_ia(iib)**2)) - &
2352 (m_ia(iib) - d_ia(iib)**2)/(omega**2 + d_ia(iib)**2))
2353 first_deriv = first_deriv + wj(jquad)*cottj(jquad)**2* &
2354 ((-m_ia(iib) + d_ia(iib)**2)**2/((omega**2 + d_ia(iib)**2)**2*(omega**2 + m_ia(iib))))
2355 END DO
2356
2357 IF (my_open_shell) THEN
2358 DO iib = 1, ncol_local_beta
2359 ! parallelize over ia elements in the para_env_row group
2360 IF (modulo(iib, para_env_col_beta%num_pe) /= para_env_col_beta%mepos) cycle
2361 ! calculate left_term
2362 left_term_beta = left_term_beta + wj(jquad)* &
2363 (log(1.0_dp + (m_ia_beta(iib) - d_ia_beta(iib)**2)/(omega**2 + d_ia_beta(iib)**2)) - &
2364 (m_ia_beta(iib) - d_ia_beta(iib)**2)/(omega**2 + d_ia_beta(iib)**2))
2365 first_deriv_beta = &
2366 first_deriv_beta + wj(jquad)*cottj(jquad)**2* &
2367 ((-m_ia_beta(iib) + d_ia_beta(iib)**2)**2/((omega**2 + d_ia_beta(iib)**2)**2*(omega**2 + m_ia_beta(iib))))
2368 END DO
2369 END IF
2370
2371 END DO
2372
2373 ! sum the contribution from all proc, starting form the row group
2374 CALL para_env%sum(left_term)
2375 CALL para_env%sum(first_deriv)
2376
2377 IF (my_open_shell) THEN
2378 CALL para_env%sum(left_term_beta)
2379 CALL para_env%sum(first_deriv_beta)
2380
2381 left_term = left_term + left_term_beta
2382 first_deriv = first_deriv + first_deriv_beta
2383 END IF
2384
2385 END SUBROUTINE calculate_objfunc
2386
2387! **************************************************************************************************
2388!> \brief ...
2389!> \param qs_env ...
2390!> \param para_env ...
2391!> \param gap ...
2392!> \param max_eig_diff ...
2393!> \param e_fermi ...
2394! **************************************************************************************************
2395 SUBROUTINE gap_and_max_eig_diff_kpoints(qs_env, para_env, gap, max_eig_diff, e_fermi)
2396
2397 TYPE(qs_environment_type), POINTER :: qs_env
2398 TYPE(mp_para_env_type), INTENT(IN) :: para_env
2399 REAL(kind=dp), INTENT(OUT) :: gap, max_eig_diff, e_fermi
2400
2401 CHARACTER(LEN=*), PARAMETER :: routinen = 'gap_and_max_eig_diff_kpoints'
2402
2403 INTEGER :: handle, homo, ikpgr, ispin, kplocal, &
2404 nmo, nspin
2405 INTEGER, DIMENSION(2) :: kp_range
2406 REAL(kind=dp) :: e_homo, e_homo_temp, e_lumo, e_lumo_temp
2407 REAL(kind=dp), DIMENSION(3) :: tmp
2408 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
2409 TYPE(kpoint_env_type), POINTER :: kp
2410 TYPE(kpoint_type), POINTER :: kpoint
2411 TYPE(mo_set_type), POINTER :: mo_set
2412
2413 CALL timeset(routinen, handle)
2414
2415 CALL get_qs_env(qs_env, &
2416 kpoints=kpoint)
2417
2418 mo_set => kpoint%kp_env(1)%kpoint_env%mos(1, 1)
2419 CALL get_mo_set(mo_set, nmo=nmo)
2420
2421 CALL get_kpoint_info(kpoint, kp_range=kp_range)
2422 kplocal = kp_range(2) - kp_range(1) + 1
2423
2424 gap = 1000.0_dp
2425 max_eig_diff = 0.0_dp
2426 e_homo = -1000.0_dp
2427 e_lumo = 1000.0_dp
2428
2429 DO ikpgr = 1, kplocal
2430 kp => kpoint%kp_env(ikpgr)%kpoint_env
2431 nspin = SIZE(kp%mos, 2)
2432 DO ispin = 1, nspin
2433 mo_set => kp%mos(1, ispin)
2434 CALL get_mo_set(mo_set, eigenvalues=eigenvalues, homo=homo)
2435 e_homo_temp = eigenvalues(homo)
2436 e_lumo_temp = eigenvalues(homo + 1)
2437
2438 IF (e_homo_temp > e_homo) e_homo = e_homo_temp
2439 IF (e_lumo_temp < e_lumo) e_lumo = e_lumo_temp
2440 IF (eigenvalues(nmo) - eigenvalues(1) > max_eig_diff) max_eig_diff = eigenvalues(nmo) - eigenvalues(1)
2441
2442 END DO
2443 END DO
2444
2445 ! Collect all three numbers in an array
2446 ! Reverse sign of lumo to reduce number of MPI calls
2447 tmp(1) = e_homo
2448 tmp(2) = -e_lumo
2449 tmp(3) = max_eig_diff
2450 CALL para_env%max(tmp)
2451
2452 gap = -tmp(2) - tmp(1)
2453 e_fermi = (tmp(1) - tmp(2))*0.5_dp
2454 max_eig_diff = tmp(3)
2455
2456 CALL timestop(handle)
2457
2458 END SUBROUTINE gap_and_max_eig_diff_kpoints
2459
2460! **************************************************************************************************
2461!> \brief returns minimal and maximal energy values for the E_range for the minimax grid selection
2462!> \param qs_env ...
2463!> \param para_env ...
2464!> \param homo index of the homo level for the respective spin channel
2465!> \param Eigenval eigenvalues
2466!> \param do_ri_sos_laplace_mp2 flag for SOS-MP2
2467!> \param do_kpoints_cubic_RPA flag for cubic-scaling RPA with k-points
2468!> \param Emin minimal eigenvalue difference (gap of the system)
2469!> \param Emax maximal eigenvalue difference
2470!> \param e_range ...
2471!> \param e_fermi Fermi level
2472! **************************************************************************************************
2473 SUBROUTINE determine_energy_range(qs_env, para_env, homo, Eigenval, do_ri_sos_laplace_mp2, &
2474 do_kpoints_cubic_RPA, Emin, Emax, e_range, e_fermi)
2475
2476 TYPE(qs_environment_type), POINTER :: qs_env
2477 TYPE(mp_para_env_type), INTENT(IN) :: para_env
2478 INTEGER, DIMENSION(:), INTENT(IN) :: homo
2479 REAL(kind=dp), DIMENSION(:, :, :), INTENT(IN) :: eigenval
2480 LOGICAL, INTENT(IN) :: do_ri_sos_laplace_mp2, &
2481 do_kpoints_cubic_rpa
2482 REAL(kind=dp), INTENT(OUT) :: emin, emax, e_range, e_fermi
2483
2484 CHARACTER(LEN=*), PARAMETER :: routinen = 'determine_energy_range'
2485
2486 INTEGER :: handle, ispin, nspins
2487 LOGICAL :: my_do_kpoints
2488 TYPE(section_vals_type), POINTER :: input
2489
2490 CALL timeset(routinen, handle)
2491 ! Test for spin unrestricted
2492 nspins = SIZE(homo)
2493
2494 ! Test whether all necessary variables are available
2495 my_do_kpoints = .false.
2496 IF (.NOT. do_ri_sos_laplace_mp2) THEN
2497 my_do_kpoints = do_kpoints_cubic_rpa
2498 END IF
2499
2500 IF (my_do_kpoints) THEN
2501 CALL gap_and_max_eig_diff_kpoints(qs_env, para_env, emin, emax, e_fermi)
2502 e_range = emax/emin
2503 ELSE
2504 IF (qs_env%mp2_env%E_range <= 1.0_dp .OR. qs_env%mp2_env%E_gap <= 0.0_dp) THEN
2505 emin = huge(dp)
2506 emax = 0.0_dp
2507 DO ispin = 1, nspins
2508 IF (homo(ispin) > 0) THEN
2509 emin = min(emin, eigenval(homo(ispin) + 1, 1, ispin) - eigenval(homo(ispin), 1, ispin))
2510 emax = max(emax, maxval(eigenval(:, :, ispin)) - minval(eigenval(:, :, ispin)))
2511 END IF
2512 END DO
2513 e_range = emax/emin
2514 qs_env%mp2_env%e_range = e_range
2515 qs_env%mp2_env%e_gap = emin
2516
2517 CALL get_qs_env(qs_env, input=input)
2518 CALL section_vals_val_set(input, "DFT%XC%WF_CORRELATION%E_RANGE", r_val=e_range)
2519 CALL section_vals_val_set(input, "DFT%XC%WF_CORRELATION%E_GAP", r_val=emin)
2520 ELSE
2521 e_range = qs_env%mp2_env%E_range
2522 emin = qs_env%mp2_env%E_gap
2523 emax = emin*e_range
2524 END IF
2525 END IF
2526
2527 ! When we perform SOS-MP2, we need an additional factor of 2 for the energies (compare with mp2_laplace.F)
2528 ! We do not need weights etc. for the cosine transform
2529 ! We do not scale Emax because it is not needed for SOS-MP2
2530 IF (do_ri_sos_laplace_mp2) THEN
2531 emin = emin*2.0_dp
2532 emax = emax*2.0_dp
2533 END IF
2534
2535 CALL timestop(handle)
2536 END SUBROUTINE determine_energy_range
2537
2538END MODULE rpa_main
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_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
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
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::wilhelm2016b
integer, save, public wilhelm2016b
Definition bibliography.F:36
bibliography::delben2015
integer, save, public delben2015
Definition bibliography.F:36
bibliography::wilhelm2016a
integer, save, public wilhelm2016a
Definition bibliography.F:36
bibliography::wilhelm2018
integer, save, public wilhelm2018
Definition bibliography.F:36
bibliography::delben2013
integer, save, public delben2013
Definition bibliography.F:36
bibliography::ren2013
integer, save, public ren2013
Definition bibliography.F:36
bibliography::wilhelm2017
integer, save, public wilhelm2017
Definition bibliography.F:36
bibliography::ren2011
integer, save, public ren2011
Definition bibliography.F:36
bibliography::gruneis2009
integer, save, public gruneis2009
Definition bibliography.F:36
bibliography::freeman1977
integer, save, public freeman1977
Definition bibliography.F:36
bibliography::bates2013
integer, save, public bates2013
Definition bibliography.F:36
bse_main
Main routines for GW + Bethe-Salpeter for computing electronic excitations.
Definition bse_main.F:14
bse_main::start_bse_calculation
subroutine, public start_bse_calculation(fm_mat_s_ia_bse, fm_mat_s_ij_bse, fm_mat_s_ab_bse, fm_mat_q_static_bse_gemm, eigenval, eigenval_scf, homo, virtual, dimen_ri, dimen_ri_red, bse_lev_virt, gd_array, color_sub, mp2_env, qs_env, mo_coeff, unit_nr)
Main subroutine managing BSE calculations.
Definition bse_main.F:92
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
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_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:808
cp_dbcsr_api::dbcsr_clear
subroutine, public dbcsr_clear(matrix)
...
Definition cp_dbcsr_api.F:305
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_scale_and_add
subroutine, public cp_fm_scale_and_add(alpha, matrix_a, beta, matrix_b)
calc A <- alpha*A + beta*B optimized for alpha == 1.0 (just add beta*B) and beta == 0....
Definition cp_fm_basic_linalg.F:170
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:355
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_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:534
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
dbt_api
This is the start of a dbt_api, all publically needed functions are exported here....
Definition dbt_api.F:17
dgemm_counter_types
Counters to determine the performance of parallel DGEMMs.
Definition dgemm_counter_types.F:14
dgemm_counter_types::dgemm_counter_init
elemental subroutine, public dgemm_counter_init(dgemm_counter, unit_nr, print_info)
Initialize a dgemm_counter.
Definition dgemm_counter_types.F:49
dgemm_counter_types::dgemm_counter_write
subroutine, public dgemm_counter_write(dgemm_counter, para_env)
calculate and print flop rates
Definition dgemm_counter_types.F:103
group_dist_types
Types to describe group distributions.
Definition group_dist_types.F:14
group_dist_types::maxsize
elemental integer function, public maxsize(this)
...
Definition group_dist_types.F:270
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::sigma_none
integer, parameter, public sigma_none
Definition input_constants.F:1408
input_constants::rpa_exchange_sosex
integer, parameter, public rpa_exchange_sosex
Definition input_constants.F:1136
input_constants::wfc_mm_style_gemm
integer, parameter, public wfc_mm_style_gemm
Definition input_constants.F:1125
input_constants::rpa_exchange_axk
integer, parameter, public rpa_exchange_axk
Definition input_constants.F:1136
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_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1233
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition kinds.F:54
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
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered, lattice_fft)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:568
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_memory
subroutine, public m_memory(mem)
Returns the total amount of memory [bytes] in use, if known, zero otherwise.
Definition machine.F:440
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:124
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
mathconstants::z_zero
complex(kind=dp), parameter, public z_zero
Definition mathconstants.F:143
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
minimax_exp
Routines to calculate the minimax coefficients in order to approximate 1/x as a sum over exponential ...
Definition minimax_exp.F:29
minimax_exp::check_exp_minimax_range
subroutine, public check_exp_minimax_range(k, rc, ierr)
Check that a minimax approximation is available for given input k, Rc. ierr == 0: everything ok ierr ...
Definition minimax_exp.F:101
mp2_laplace
Routines to calculate MP2 energy with laplace approach.
Definition mp2_laplace.F:13
mp2_laplace::sos_mp2_postprocessing
subroutine, public sos_mp2_postprocessing(fm_mat_q, erpa, tau_wjquad)
...
Definition mp2_laplace.F:81
mp2_ri_grad_util
Routines for calculating RI-MP2 gradients.
Definition mp2_ri_grad_util.F:13
mp2_ri_grad_util::array2fm
subroutine, public array2fm(mat2d, fm_struct, my_start_row, my_end_row, my_start_col, my_end_col, gd_row, gd_col, group_grid_2_mepos, ngroup_row, ngroup_col, fm_mat, integ_group_size, color_group, do_release_mat)
redistribute local part of array to fm
Definition mp2_ri_grad_util.F:498
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
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:544
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
rpa_exchange
Auxiliary routines needed for RPA-exchange given blacs_env to another.
Definition rpa_exchange.F:18
rpa_exchange::rpa_exchange_needed_mem
subroutine, public rpa_exchange_needed_mem(mp2_env, homo, virtual, dimen_ri, para_env, mem_per_rank, mem_per_repl)
...
Definition rpa_exchange.F:146
rpa_grad
Routines to calculate RI-RPA and SOS-MP2 gradients.
Definition rpa_grad.F:13
rpa_grad::rpa_grad_finalize
subroutine, public rpa_grad_finalize(rpa_grad, mp2_env, para_env_sub, para_env, qs_env, gd_array, color_sub, do_ri_sos_laplace_mp2, homo, virtual)
...
Definition rpa_grad.F:2034
rpa_grad::rpa_grad_copy_q
subroutine, public rpa_grad_copy_q(fm_mat_q, rpa_grad)
...
Definition rpa_grad.F:713
rpa_grad::rpa_grad_needed_mem
pure subroutine, public rpa_grad_needed_mem(homo, virtual, dimen_ri, mem_per_rank, mem_per_repl, do_ri_sos_laplace_mp2)
Calculates the necessary minimum memory for the Gradient code ion MiB.
Definition rpa_grad.F:122
rpa_grad::rpa_grad_create
subroutine, public rpa_grad_create(rpa_grad, fm_mat_q, fm_mat_s, homo, virtual, mp2_env, eigenval, unit_nr, do_ri_sos_laplace_mp2)
Creates the arrays of a rpa_grad_type.
Definition rpa_grad.F:168
rpa_grad::rpa_grad_matrix_operations
subroutine, public rpa_grad_matrix_operations(mp2_env, rpa_grad, do_ri_sos_laplace_mp2, fm_mat_q, fm_mat_q_gemm, dgemm_counter, fm_mat_s, omega, homo, virtual, eigenval, weight, unit_nr)
...
Definition rpa_grad.F:738
rpa_gw_ic
Routines to calculate image charge corrections.
Definition rpa_gw_ic.F:13
rpa_gw_ic::calculate_ic_correction
subroutine, public calculate_ic_correction(eigenval, mat_sinvvsinv, t_3c_overl_nnp_ic, t_3c_overl_nnp_ic_reflected, gw_corr_lev_tot, gw_corr_lev_occ, gw_corr_lev_virt, homo, unit_nr, print_ic_values, para_env, do_alpha, do_beta)
...
Definition rpa_gw_ic.F:58
rpa_gw_kpoints_util
Routines treating GW and RPA calculations with kpoints.
Definition rpa_gw_kpoints_util.F:13
rpa_gw_kpoints_util::invert_eps_compute_w_and_erpa_kp
subroutine, public invert_eps_compute_w_and_erpa_kp(dimen_ri, jquad, nkp, count_ev_sc_gw, para_env, erpa, grid, wkp_w, do_gw_im_time, do_ri_sigma_x, do_kpoints_from_gamma, cfm_mat_q, ikp_local, mat_p_omega, mat_p_omega_kp, qs_env, eps_filter_im_time, unit_nr, kpoints, fm_mat_minv_l_kpoints, fm_matrix_l_kpoints, fm_mat_w, fm_mat_ri_global_work, mat_minvvminv, fm_matrix_minv, fm_matrix_minv_vtrunc_minv)
...
Definition rpa_gw_kpoints_util.F:132
rpa_gw_kpoints_util::get_bandstruc_and_k_dependent_mos
subroutine, public get_bandstruc_and_k_dependent_mos(qs_env, eigenval_kp)
...
Definition rpa_gw_kpoints_util.F:1360
rpa_gw
Routines for GW, continuous development [Jan Wilhelm].
Definition rpa_gw.F:14
rpa_gw::deallocate_matrices_gw
subroutine, public deallocate_matrices_gw(fm_mat_s_gw_work, vec_w_gw, vec_sigma_c_gw, vec_omega_fit_gw, vec_sigma_x_minus_vxc_gw, eigenval_last, eigenval_scf, do_periodic, matrix_berry_re_mo_mo, matrix_berry_im_mo_mo, kpoints, vec_sigma_x_gw, my_do_gw)
...
Definition rpa_gw.F:581
rpa_gw::allocate_matrices_gw
subroutine, public allocate_matrices_gw(vec_sigma_c_gw, color_rpa_group, dimen_nm_gw, gw_corr_lev_occ, gw_corr_lev_virt, homo, nmo, num_integ_group, unit_nr, gw_corr_lev_tot, num_fit_points, omega_max_fit, do_minimax_quad, do_periodic, do_ri_sigma_x, my_do_gw, first_cycle_periodic_correction, grid, eigenval, vec_omega_fit_gw, vec_sigma_x_gw, delta_corr, eigenval_last, eigenval_scf, vec_w_gw, fm_mat_s_gw, fm_mat_s_gw_work, para_env, mp2_env, kpoints, nkp, nkp_self_energy, do_kpoints_cubic_rpa, do_kpoints_from_gamma)
...
Definition rpa_gw.F:350
rpa_gw::compute_gw_self_energy
subroutine, public compute_gw_self_energy(vec_sigma_c_gw, dimen_nm_gw, dimen_ri, gw_corr_lev_occ, gw_corr_lev_virt, homo, jquad, nmo, num_fit_points, do_im_time, do_periodic, first_cycle_periodic_correction, fermi_level_offset, omega, eigenval, delta_corr, vec_omega_fit_gw, vec_w_gw, grid, fm_mat_q, fm_mat_r_gw, fm_mat_s_gw, fm_mat_s_gw_work, mo_coeff, para_env, para_env_rpa, matrix_berry_im_mo_mo, matrix_berry_re_mo_mo, kpoints, qs_env, mp2_env)
...
Definition rpa_gw.F:766
rpa_gw::get_fermi_level_offset
subroutine, public get_fermi_level_offset(fermi_level_offset, fermi_level_offset_input, eigenval, homo)
...
Definition rpa_gw.F:869
rpa_gw::allocate_matrices_gw_im_time
subroutine, public allocate_matrices_gw_im_time(gw_corr_lev_occ, gw_corr_lev_virt, homo, nmo, num_integ_points, unit_nr, ri_blk_sizes, do_ic_model, para_env, fm_mat_w, fm_mat_q, mo_coeff, t_3c_overl_int_ao_mo, t_3c_o_mo_compressed, t_3c_o_mo_ind, t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, starts_array_mc, ends_array_mc, t_3c_overl_nnp_ic, t_3c_overl_nnp_ic_reflected, matrix_s, mat_w, t_3c_overl_int, t_3c_o_compressed, t_3c_o_ind, qs_env)
...
Definition rpa_gw.F:208
rpa_gw::compute_w_cubic_gw
subroutine, public compute_w_cubic_gw(fm_mat_w, fm_mat_q, fm_mat_work, dimen_ri, fm_mat_l, grid, jquad, omega)
...
Definition rpa_gw.F:908
rpa_gw::compute_qp_energies
subroutine, public compute_qp_energies(vec_sigma_c_gw, count_ev_sc_gw, gw_corr_lev_occ, gw_corr_lev_tot, gw_corr_lev_virt, homo, nmo, num_fit_points, unit_nr, do_apply_ic_corr_to_gw, do_im_time, do_periodic, do_ri_sigma_x, first_cycle_periodic_correction, e_fermi, eps_filter, fermi_level_offset, delta_corr, eigenval, eigenval_last, eigenval_scf, iter_sc_gw0, exit_ev_gw, grid, vec_omega_fit_gw, vec_sigma_x_gw, ic_corr_list, cfm_mo_coeff, mo_coeff, fm_mat_w, para_env, para_env_rpa, mat_dm, mat_minvvminv, t_3c_o, t_3c_m, t_3c_overl_int_ao_mo, t_3c_o_compressed, t_3c_o_mo_compressed, t_3c_o_ind, t_3c_o_mo_ind, t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, matrix_berry_im_mo_mo, matrix_berry_re_mo_mo, mat_w, matrix_s, kpoints, mp2_env, qs_env, nkp_self_energy, do_kpoints_cubic_rpa, starts_array_mc, ends_array_mc)
...
Definition rpa_gw.F:1175
rpa_gw::deallocate_matrices_gw_im_time
subroutine, public deallocate_matrices_gw_im_time(do_ic_model, do_kpoints_cubic_rpa, fm_mat_w, t_3c_overl_int_ao_mo, t_3c_o_mo_compressed, t_3c_o_mo_ind, t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, t_3c_overl_nnp_ic, t_3c_overl_nnp_ic_reflected, mat_w, qs_env)
...
Definition rpa_gw.F:653
rpa_im_time_force_methods
Routines needed for cubic-scaling RPA and SOS-Laplace-MP2 forces.
Definition rpa_im_time_force_methods.F:12
rpa_im_time_force_methods::calc_post_loop_forces
subroutine, public calc_post_loop_forces(force_data, unit_nr, qs_env)
All the forces that can be calculated after the loop on the Laplace quaradture, using terms collected...
Definition rpa_im_time_force_methods.F:2190
rpa_im_time_force_methods::calc_rpa_loop_forces
subroutine, public calc_rpa_loop_forces(force_data, mat_p_omega, t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, cfm_mo_coeff, homo, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, nmo, eigenval, e_fermi, grid, cut_memory, ispin, open_shell, unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
Updates the cubic-scaling RPA contribution to the forces at each quadrature point....
Definition rpa_im_time_force_methods.F:1199
rpa_im_time_force_methods::calc_laplace_loop_forces
subroutine, public calc_laplace_loop_forces(force_data, mat_p_omega, t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, cfm_mo_coeff, homo, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, nmo, eigenval, grid, cut_memory, pspin, qspin, open_shell, unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
Updates the cubic-scaling SOS-Laplace-MP2 contribution to the forces at each quadrature point.
Definition rpa_im_time_force_methods.F:666
rpa_im_time_force_methods::keep_initial_quad
subroutine, public keep_initial_quad(grid, do_laplace, do_im_time, unit_nr, qs_env)
Overwrites the "optimal" Laplace quadrature with that of the first step.
Definition rpa_im_time_force_methods.F:3936
rpa_im_time_force_methods::init_im_time_forces
subroutine, public init_im_time_forces(force_data, fm_matrix_pq, t_3c_m, unit_nr, mp2_env, qs_env)
Initializes and pre-calculates all needed tensors for the forces.
Definition rpa_im_time_force_methods.F:195
rpa_im_time_force_types
Types needed for cubic-scaling RPA and SOS-Laplace-MP2 forces.
Definition rpa_im_time_force_types.F:12
rpa_im_time_force_types::im_time_force_release
subroutine, public im_time_force_release(force_data)
Cleans everything up.
Definition rpa_im_time_force_types.F:91
rpa_im_time
Routines for low-scaling RPA/GW with imaginary time.
Definition rpa_im_time.F:13
rpa_im_time::zero_mat_p_omega
subroutine, public zero_mat_p_omega(mat_p_omega)
...
Definition rpa_im_time.F:654
rpa_im_time::compute_mat_p_omega
subroutine, public compute_mat_p_omega(mat_p_omega, cfm_mo_coeff, homo, mat_p_global, matrix_s, ispin, 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, grid, e_fermi, eps_filter, alpha, eps_filter_im_time, eigenval, nmo, cut_memory, unit_nr, mp2_env, para_env, qs_env, do_kpoints_from_gamma, index_to_cell_3c, cell_to_index_3c, has_mat_p_blocks, do_ri_sos_laplace_mp2, dbcsr_time, dbcsr_nflop)
...
Definition rpa_im_time.F:175
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_sigma_functional
Routines to calculate RI-RPA energy and Sigma correction to the RPA energies using the cubic spline b...
Definition rpa_sigma_functional.F:13
rpa_sigma_functional::rpa_sigma_create
subroutine, public rpa_sigma_create(rpa_sigma, sigma_param, fm_mat_q, unit_nr, para_env)
... Collect the Q(w) (fm_mat_Q) matrix to create rpa_sigma a derived type variable....
Definition rpa_sigma_functional.F:64
rpa_sigma_functional::finalize_rpa_sigma
subroutine, public finalize_rpa_sigma(rpa_sigma, unit_nr, e_sigma_corr, para_env, do_minimax_quad)
... Save the calculated value of E_c correction to the global variable and memory clean.
Definition rpa_sigma_functional.F:195
rpa_sigma_functional::rpa_sigma_matrix_spectral
subroutine, public rpa_sigma_matrix_spectral(rpa_sigma, fm_mat_q, wj, para_env_rpa)
... Diagonalize and store the eigenvalues of fm_mat_Q in rpa_sigmasigma_eigenvalue.
Definition rpa_sigma_functional.F:134
rpa_util
Utility functions for RPA calculations.
Definition rpa_util.F:13
rpa_util::alloc_im_time
subroutine, public alloc_im_time(qs_env, para_env, dimen_ri, dimen_ri_red, num_integ_points, nspins, fm_mat_q, cfm_mo_coeff, fm_matrix_minv_l_kpoints, fm_matrix_l_kpoints, mat_p_global, t_3c_o, matrix_s, kpoints, eps_filter_im_time, cut_memory, nkp, num_cells_dm, num_3c_repl, size_p, ikp_local, index_to_cell_3c, cell_to_index_3c, col_blk_size, do_ic_model, do_kpoints_cubic_rpa, do_kpoints_from_gamma, do_ri_sigma_x, my_open_shell, has_mat_p_blocks, wkp_w, cfm_mat_q, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, fm_mat_ri_global_work, fm_mat_work, mat_dm, mat_l, mat_m_p_munu_occ, mat_m_p_munu_virt, mat_minvvminv, mat_p_omega, mat_p_omega_kp, mat_work, mo_coeff)
...
Definition rpa_util.F:145
rpa_util::compute_erpa_by_freq_int
subroutine, public compute_erpa_by_freq_int(dimen_ri, trace_qomega, fm_mat_q, para_env_rpa, erpa, wjquad)
...
Definition rpa_util.F:872
rpa_util::q_trace_and_add_unit_matrix
subroutine, public q_trace_and_add_unit_matrix(dimen_ri, trace_qomega, fm_mat_q)
...
Definition rpa_util.F:821
rpa_util::calc_mat_q
subroutine, public calc_mat_q(fm_mat_s, do_ri_sos_laplace_mp2, first_cycle, virtual, eigenval, homo, omega, omega_old, jquad, mm_style, dimen_ri, dimen_ia, alpha, fm_mat_q, fm_mat_q_gemm, do_bse, fm_mat_q_static_bse_gemm, dgemm_counter, num_integ_points, count_ev_sc_gw)
...
Definition rpa_util.F:604
rpa_util::contract_p_omega_with_mat_l
subroutine, public contract_p_omega_with_mat_l(mat_p_omega, mat_l, mat_work, eps_filter_im_time, fm_mat_work, dimen_ri, dimen_ri_red, fm_mat_l, fm_mat_q)
...
Definition rpa_util.F:1192
rpa_util::dealloc_im_time
subroutine, public dealloc_im_time(cfm_mo_coeff, index_to_cell_3c, cell_to_index_3c, do_ic_model, do_kpoints_cubic_rpa, do_kpoints_from_gamma, do_ri_sigma_x, has_mat_p_blocks, wkp_w, cfm_mat_q, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, fm_matrix_minv, fm_matrix_minv_vtrunc_minv, fm_mat_ri_global_work, fm_mat_work, mat_dm, mat_l, mat_minvvminv, mat_p_omega, mat_p_omega_kp, t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, mat_work, qs_env)
...
Definition rpa_util.F:1052
rpa_util::remove_scaling_factor_rpa
subroutine, public remove_scaling_factor_rpa(fm_mat_s, virtual, eigenval_last, homo, omega_old)
...
Definition rpa_util.F:654
time_frequency_grids
Definition and construction of time/frequency grids for correlation methods.
Definition time_frequency_grids.F:13
time_frequency_grids::build_minimax_time_frequency_grid
subroutine, public build_minimax_time_frequency_grid(num_points, energy_min, energy_max, regularization, num_points_per_magnitude, grid, build_frequency, build_time, build_transforms, build_sine, time_scaling, time_weight_scaling, max_fit_error, print_warning, unit_nr, prefer_external_backend, used_external_backend)
Build a minimax time/frequency grid through the common backend boundary.
Definition time_frequency_grids.F:125
time_frequency_grids::build_clenshaw_grid
subroutine, public build_clenshaw_grid(num_points, grid)
Build a Clenshaw-Curtis frequency grid.
Definition time_frequency_grids.F:72
time_frequency_grids::time_frequency_grid_release
subroutine, public time_frequency_grid_release(grid)
Release all data owned by a time_frequency_grid_type object.
Definition time_frequency_grids.F:53
util
All kind of helpful little routines.
Definition util.F:14
util::get_limit
pure integer function, dimension(2), public get_limit(m, n, me)
divide m entries into n parts, return size of part me
Definition util.F:333
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_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:69
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_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
dgemm_counter_types::dgemm_counter_type
Definition dgemm_counter_types.F:32
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
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:91
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:188
message_passing::mp_comm_type
Definition message_passing.F:179
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
mp2_types::mp2_type
Definition mp2_types.F:343
mp2_types::three_dim_real_array
Definition mp2_types.F:89
mp2_types::two_dim_int_array
Definition mp2_types.F:77
mp2_types::two_dim_real_array
Definition mp2_types.F:85
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:224
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
rpa_exchange::rpa_exchange_work_type
Definition rpa_exchange.F:109
rpa_grad::rpa_grad_type
Definition rpa_grad.F:98
rpa_im_time_force_types::im_time_force_type
Definition rpa_im_time_force_types.F:37
rpa_sigma_functional::rpa_sigma_type
Definition rpa_sigma_functional.F:41
time_frequency_grids::time_frequency_grid_type
Definition time_frequency_grids.F:29