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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_release,&
37 cp_fm_set_all,&
38 cp_fm_to_fm,&
39 cp_fm_type
40 USE dbt_api, ONLY: dbt_type
41 USE dgemm_counter_types, ONLY: dgemm_counter_init,&
42 dgemm_counter_type,&
43 dgemm_counter_write
44 USE group_dist_types, ONLY: create_group_dist,&
45 get_group_dist,&
46 group_dist_d1_type,&
47 maxsize,&
48 release_group_dist
49 USE hfx_types, ONLY: block_ind_type,&
50 hfx_compression_type
51 USE input_constants, ONLY: rpa_exchange_axk,&
52 rpa_exchange_none,&
53 rpa_exchange_sosex,&
54 sigma_none,&
55 wfc_mm_style_gemm
56 USE kinds, ONLY: dp,&
57 int_8
58 USE kpoint_types, ONLY: kpoint_type
59 USE machine, ONLY: m_flush,&
60 m_memory
61 USE mathconstants, ONLY: pi,&
62 z_zero
63 USE message_passing, ONLY: mp_comm_type,&
64 mp_para_env_release,&
65 mp_para_env_type
66 USE minimax_exp, ONLY: check_exp_minimax_range
67 USE mp2_grids, ONLY: get_clenshaw_grid,&
68 get_minimax_grid
69 USE mp2_laplace, ONLY: sos_mp2_postprocessing
70 USE mp2_ri_grad_util, ONLY: array2fm
71 USE mp2_types, ONLY: mp2_type,&
72 three_dim_real_array,&
73 two_dim_int_array,&
74 two_dim_real_array
75 USE qs_environment_types, ONLY: get_qs_env,&
76 qs_environment_type
77 USE rpa_exchange, ONLY: rpa_exchange_needed_mem,&
78 rpa_exchange_work_type
79 USE rpa_grad, ONLY: rpa_grad_copy_q,&
80 rpa_grad_create,&
81 rpa_grad_finalize,&
82 rpa_grad_matrix_operations,&
83 rpa_grad_needed_mem,&
84 rpa_grad_type
85 USE rpa_gw, ONLY: allocate_matrices_gw,&
86 allocate_matrices_gw_im_time,&
87 compute_gw_self_energy,&
88 compute_qp_energies,&
89 compute_w_cubic_gw,&
90 deallocate_matrices_gw,&
91 deallocate_matrices_gw_im_time,&
92 get_fermi_level_offset
93 USE rpa_gw_ic, ONLY: calculate_ic_correction
94 USE rpa_gw_kpoints_util, ONLY: get_bandstruc_and_k_dependent_mos,&
95 invert_eps_compute_w_and_erpa_kp
96 USE rpa_im_time, ONLY: compute_mat_p_omega,&
97 zero_mat_p_omega
98 USE rpa_im_time_force_methods, ONLY: calc_laplace_loop_forces,&
99 calc_post_loop_forces,&
100 calc_rpa_loop_forces,&
101 init_im_time_forces,&
102 keep_initial_quad
103 USE rpa_im_time_force_types, ONLY: im_time_force_release,&
104 im_time_force_type
105 USE rpa_sigma_functional, ONLY: finalize_rpa_sigma,&
106 rpa_sigma_create,&
107 rpa_sigma_matrix_spectral,&
108 rpa_sigma_type
109 USE rpa_util, ONLY: q_trace_and_add_unit_matrix,&
110 alloc_im_time,&
111 calc_mat_q,&
112 compute_erpa_by_freq_int,&
113 contract_p_omega_with_mat_l,&
114 dealloc_im_time,&
115 remove_scaling_factor_rpa
116 USE util, ONLY: get_limit
117#include "./base/base_uses.f90"
118
119 IMPLICIT NONE
120
121 PRIVATE
122
123 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rpa_main'
124
125 PUBLIC :: rpa_ri_compute_en
126
127CONTAINS
128
129! **************************************************************************************************
130!> \brief ...
131!> \param qs_env ...
132!> \param Erpa ...
133!> \param mp2_env ...
134!> \param BIb_C ...
135!> \param BIb_C_gw ...
136!> \param BIb_C_bse_ij ...
137!> \param BIb_C_bse_ab ...
138!> \param para_env ...
139!> \param para_env_sub ...
140!> \param color_sub ...
141!> \param gd_array ...
142!> \param gd_B_virtual ...
143!> \param gd_B_all ...
144!> \param gd_B_occ_bse ...
145!> \param gd_B_virt_bse ...
146!> \param mo_coeff ...
147!> \param fm_matrix_PQ ...
148!> \param fm_matrix_L_kpoints ...
149!> \param fm_matrix_Minv_L_kpoints ...
150!> \param fm_matrix_Minv ...
151!> \param fm_matrix_Minv_Vtrunc_Minv ...
152!> \param kpoints ...
153!> \param Eigenval ...
154!> \param nmo ...
155!> \param homo ...
156!> \param dimen_RI ...
157!> \param dimen_RI_red ...
158!> \param gw_corr_lev_occ ...
159!> \param gw_corr_lev_virt ...
160!> \param bse_lev_virt ...
161!> \param unit_nr ...
162!> \param do_ri_sos_laplace_mp2 ...
163!> \param my_do_gw ...
164!> \param do_im_time ...
165!> \param do_bse ...
166!> \param matrix_s ...
167!> \param mat_munu ...
168!> \param mat_P_global ...
169!> \param t_3c_M ...
170!> \param t_3c_O ...
171!> \param t_3c_O_compressed ...
172!> \param t_3c_O_ind ...
173!> \param starts_array_mc ...
174!> \param ends_array_mc ...
175!> \param starts_array_mc_block ...
176!> \param ends_array_mc_block ...
177!> \param calc_forces ...
178! **************************************************************************************************
179 SUBROUTINE rpa_ri_compute_en(qs_env, Erpa, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, &
180 para_env, para_env_sub, color_sub, &
181 gd_array, gd_B_virtual, gd_B_all, gd_B_occ_bse, gd_B_virt_bse, &
182 mo_coeff, fm_matrix_PQ, fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, &
183 fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, kpoints, &
184 Eigenval, nmo, homo, dimen_RI, dimen_RI_red, gw_corr_lev_occ, gw_corr_lev_virt, &
185 bse_lev_virt, &
186 unit_nr, do_ri_sos_laplace_mp2, my_do_gw, do_im_time, do_bse, matrix_s, &
187 mat_munu, mat_P_global, t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
188 starts_array_mc, ends_array_mc, &
189 starts_array_mc_block, ends_array_mc_block, calc_forces)
190
191 TYPE(qs_environment_type), POINTER :: qs_env
192 REAL(kind=dp), INTENT(OUT) :: erpa
193 TYPE(mp2_type), INTENT(INOUT) :: mp2_env
194 TYPE(three_dim_real_array), DIMENSION(:), &
195 INTENT(INOUT) :: bib_c, bib_c_gw, bib_c_bse_ij, &
196 bib_c_bse_ab
197 TYPE(mp_para_env_type), POINTER :: para_env, para_env_sub
198 INTEGER, INTENT(INOUT) :: color_sub
199 TYPE(group_dist_d1_type), INTENT(INOUT) :: gd_array
200 TYPE(group_dist_d1_type), DIMENSION(:), &
201 INTENT(INOUT) :: gd_b_virtual
202 TYPE(group_dist_d1_type), INTENT(INOUT) :: gd_b_all
203 TYPE(group_dist_d1_type), DIMENSION(:), &
204 INTENT(INOUT) :: gd_b_occ_bse, gd_b_virt_bse
205 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_coeff
206 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_pq
207 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, &
208 fm_matrix_minv_l_kpoints, &
209 fm_matrix_minv, &
210 fm_matrix_minv_vtrunc_minv
211 TYPE(kpoint_type), POINTER :: kpoints
212 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
213 INTENT(INOUT) :: eigenval
214 INTEGER, INTENT(IN) :: nmo
215 INTEGER, DIMENSION(:), INTENT(IN) :: homo
216 INTEGER, INTENT(IN) :: dimen_ri, dimen_ri_red
217 INTEGER, DIMENSION(:), INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt, &
218 bse_lev_virt
219 INTEGER, INTENT(IN) :: unit_nr
220 LOGICAL, INTENT(IN) :: do_ri_sos_laplace_mp2, my_do_gw, &
221 do_im_time, do_bse
222 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
223 TYPE(dbcsr_p_type), INTENT(IN) :: mat_munu
224 TYPE(dbcsr_p_type), INTENT(INOUT) :: mat_p_global
225 TYPE(dbt_type) :: t_3c_m
226 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_o
227 TYPE(hfx_compression_type), ALLOCATABLE, &
228 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_compressed
229 TYPE(block_ind_type), ALLOCATABLE, &
230 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_ind
231 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(IN) :: starts_array_mc, ends_array_mc, &
232 starts_array_mc_block, &
233 ends_array_mc_block
234 LOGICAL, INTENT(IN) :: calc_forces
235
236 CHARACTER(LEN=*), PARAMETER :: routinen = 'rpa_ri_compute_en'
237
238 INTEGER :: best_integ_group_size, best_num_integ_point, color_rpa_group, dimen_nm_gw, &
239 dimen_virt_square, handle, handle2, handle3, ierr, iib, input_num_integ_groups, &
240 integ_group_size, ispin, jjb, min_integ_group_size, my_group_l_end, my_group_l_size, &
241 my_group_l_start, my_nm_gw_end, my_nm_gw_size, my_nm_gw_start, ncol_block_mat, ngroup, &
242 nrow_block_mat, nspins, num_integ_group, num_integ_points, pos_integ_group
243 INTEGER(KIND=int_8) :: mem
244 INTEGER, ALLOCATABLE, DIMENSION(:) :: dimen_homo_square, dimen_ia, my_ab_comb_bse_end, &
245 my_ab_comb_bse_size, my_ab_comb_bse_start, my_ia_end, my_ia_size, my_ia_start, &
246 my_ij_comb_bse_end, my_ij_comb_bse_size, my_ij_comb_bse_start, virtual
247 LOGICAL :: do_kpoints_from_gamma, do_minimax_quad, &
248 my_open_shell, skip_integ_group_opt
249 REAL(kind=dp) :: allowed_memory, avail_mem, e_range, emax, emin, mem_for_iak, mem_for_qk, &
250 mem_min, mem_per_group, mem_per_rank, mem_per_repl, mem_real
251 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: eigenval_kp
252 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_mat_q, fm_mat_q_gemm, fm_mat_s, &
253 fm_mat_s_ab_bse, fm_mat_s_gw, &
254 fm_mat_s_ij_bse
255 TYPE(cp_fm_type), DIMENSION(1) :: fm_mat_r_gw
256 TYPE(mp_para_env_type), POINTER :: para_env_rpa
257 TYPE(two_dim_real_array), ALLOCATABLE, &
258 DIMENSION(:) :: bib_c_2d, bib_c_2d_bse_ab, &
259 bib_c_2d_bse_ij, bib_c_2d_gw
260
261 CALL timeset(routinen, handle)
262
263 CALL cite_reference(delben2013)
264 CALL cite_reference(delben2015)
265
266 IF (mp2_env%ri_rpa%exchange_correction == rpa_exchange_axk) THEN
267 CALL cite_reference(bates2013)
268 ELSE IF (mp2_env%ri_rpa%exchange_correction == rpa_exchange_sosex) THEN
269 CALL cite_reference(freeman1977)
270 CALL cite_reference(gruneis2009)
271 END IF
272 IF (mp2_env%ri_rpa%do_rse) THEN
273 CALL cite_reference(ren2011)
274 CALL cite_reference(ren2013)
275 END IF
276
277 IF (my_do_gw) THEN
278 CALL cite_reference(wilhelm2016a)
279 CALL cite_reference(wilhelm2017)
280 CALL cite_reference(wilhelm2018)
281 END IF
282
283 IF (do_im_time) THEN
284 CALL cite_reference(wilhelm2016b)
285 END IF
286
287 nspins = SIZE(homo)
288 my_open_shell = (nspins == 2)
289 ALLOCATE (virtual(nspins), dimen_ia(nspins), my_ia_end(nspins), my_ia_start(nspins), my_ia_size(nspins))
290 virtual(:) = nmo - homo(:)
291 dimen_ia(:) = virtual(:)*homo(:)
292
293 ALLOCATE (eigenval_kp(nmo, 1, nspins))
294 eigenval_kp(:, 1, :) = eigenval(:, :)
295
296 IF (do_im_time) mp2_env%ri_rpa%minimax_quad = .true.
297 do_minimax_quad = mp2_env%ri_rpa%minimax_quad
298
299 IF (do_ri_sos_laplace_mp2) THEN
300 num_integ_points = mp2_env%ri_laplace%n_quadrature
301 input_num_integ_groups = mp2_env%ri_laplace%num_integ_groups
302
303 ! check the range for the minimax approximation
304 e_range = mp2_env%e_range
305 IF (mp2_env%e_range <= 1.0_dp .OR. mp2_env%e_gap <= 0.0_dp) THEN
306 emin = huge(dp)
307 emax = 0.0_dp
308 DO ispin = 1, nspins
309 IF (homo(ispin) > 0) THEN
310 emin = min(emin, 2.0_dp*(eigenval(homo(ispin) + 1, ispin) - eigenval(homo(ispin), ispin)))
311 emax = max(emax, 2.0_dp*(maxval(eigenval(:, ispin)) - minval(eigenval(:, ispin))))
312 END IF
313 END DO
314 e_range = emax/emin
315 END IF
316 IF (e_range < 2.0_dp) e_range = 2.0_dp
317 ierr = 0
318 CALL check_exp_minimax_range(num_integ_points, e_range, ierr)
319 IF (ierr /= 0) THEN
320 jjb = num_integ_points - 1
321 DO iib = 1, jjb
322 num_integ_points = num_integ_points - 1
323 ierr = 0
324 CALL check_exp_minimax_range(num_integ_points, e_range, ierr)
325 IF (ierr == 0) EXIT
326 END DO
327 END IF
328 cpassert(num_integ_points >= 1)
329 ELSE
330 num_integ_points = mp2_env%ri_rpa%rpa_num_quad_points
331 input_num_integ_groups = mp2_env%ri_rpa%rpa_num_integ_groups
332 IF (my_do_gw .AND. do_minimax_quad) THEN
333 IF (num_integ_points > 34) THEN
334 IF (unit_nr > 0) THEN
335 CALL cp_warn(__location__, &
336 "The required number of quadrature point exceeds the maximum possible in the "// &
337 "Minimax quadrature scheme. The number of quadrature point has been reset to 30.")
338 END IF
339 num_integ_points = 30
340 END IF
341 ELSE
342 IF (do_minimax_quad .AND. num_integ_points > 20) 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 20.")
347 END IF
348 num_integ_points = 20
349 END IF
350 END IF
351 END IF
352 allowed_memory = mp2_env%mp2_memory
353
354 CALL get_group_dist(gd_array, color_sub, my_group_l_start, my_group_l_end, my_group_l_size)
355
356 ngroup = para_env%num_pe/para_env_sub%num_pe
357
358 ! for imaginary time or periodic GW or BSE, we use all processors for a single frequency/time point
359 IF (do_im_time .OR. mp2_env%ri_g0w0%do_periodic .OR. do_bse) THEN
360
361 integ_group_size = ngroup
362 best_num_integ_point = num_integ_points
363
364 ELSE
365
366 ! Calculate available memory and create integral group according to that
367 ! mem_for_iaK is the memory needed for storing the 3 centre integrals
368 mem_for_iak = real(sum(dimen_ia), kind=dp)*dimen_ri_red*8.0_dp/(1024_dp**2)
369 mem_for_qk = real(dimen_ri_red, kind=dp)*nspins*dimen_ri_red*8.0_dp/(1024_dp**2)
370
371 CALL m_memory(mem)
372 mem_real = (mem + 1024*1024 - 1)/(1024*1024)
373 CALL para_env%min(mem_real)
374
375 mem_per_rank = 0.0_dp
376
377 ! B_ia_P
378 mem_per_repl = mem_for_iak
379 ! Q (regular and for dgemm)
380 mem_per_repl = mem_per_repl + 2.0_dp*mem_for_qk
381
382 IF (calc_forces) CALL rpa_grad_needed_mem(homo, virtual, dimen_ri_red, mem_per_rank, mem_per_repl, do_ri_sos_laplace_mp2)
383 CALL rpa_exchange_needed_mem(mp2_env, homo, virtual, dimen_ri_red, para_env, mem_per_rank, mem_per_repl)
384
385 mem_min = mem_per_repl/para_env%num_pe + mem_per_rank
386
387 IF (unit_nr > 0) THEN
388 WRITE (unit_nr, '(T3,A,T68,F9.2,A4)') 'RI_INFO| Minimum required memory per MPI process:', mem_min, ' MiB'
389 WRITE (unit_nr, '(T3,A,T68,F9.2,A4)') 'RI_INFO| Available memory per MPI process:', mem_real, ' MiB'
390 END IF
391
392 ! Use only the allowed amount of memory
393 mem_real = min(mem_real, allowed_memory)
394 ! For the memory estimate, we require the amount of required memory per replication group and the available memory
395 mem_real = mem_real - mem_per_rank
396
397 mem_per_group = mem_real*para_env_sub%num_pe
398
399 ! here we try to find the best rpa/laplace group size
400 skip_integ_group_opt = .false.
401
402 ! Check the input number of integration groups
403 IF (input_num_integ_groups > 0) THEN
404 IF (num_integ_points < input_num_integ_groups) THEN
405 IF (mod(ngroup, input_num_integ_groups) == 0) THEN
406 best_integ_group_size = ngroup/input_num_integ_groups
407 best_num_integ_point = (num_integ_points + input_num_integ_groups - 1)/input_num_integ_groups
408 skip_integ_group_opt = .true.
409 ELSE
410 IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Total number of groups not multiple of NUM_INTEG_GROUPS'
411 END IF
412 ELSE
413 IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Too many integration groups for the given number of quadrature points'
414 END IF
415 END IF
416
417 IF (.NOT. skip_integ_group_opt) THEN
418 best_integ_group_size = ngroup
419 best_num_integ_point = num_integ_points
420
421 min_integ_group_size = max(1, ngroup/num_integ_points)
422
423 integ_group_size = min_integ_group_size - 1
424 DO iib = min_integ_group_size + 1, ngroup
425 integ_group_size = integ_group_size + 1
426
427 ! check that the ngroup is a multiple of integ_group_size
428 IF (mod(ngroup, integ_group_size) /= 0) cycle
429
430 ! check for memory
431 avail_mem = integ_group_size*mem_per_group
432 IF (avail_mem < mem_per_repl) cycle
433
434 ! check that the integration groups have the same size
435 num_integ_group = ngroup/integ_group_size
436
437 best_num_integ_point = (num_integ_points + num_integ_group - 1)/num_integ_group
438 best_integ_group_size = integ_group_size
439
440 EXIT
441
442 END DO
443 END IF
444
445 integ_group_size = best_integ_group_size
446
447 END IF
448
449 IF (unit_nr > 0 .AND. .NOT. do_im_time) THEN
450 IF (do_ri_sos_laplace_mp2) THEN
451 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
452 "RI_INFO| Group size for laplace numerical integration:", integ_group_size*para_env_sub%num_pe
453 WRITE (unit=unit_nr, fmt="(T3,A)") &
454 "INTEG_INFO| MINIMAX approximation"
455 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
456 "INTEG_INFO| Number of integration points:", num_integ_points
457 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
458 "INTEG_INFO| Max. number of integration points per Laplace group:", best_num_integ_point
459 ELSE
460 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
461 "RI_INFO| Group size for frequency integration:", integ_group_size*para_env_sub%num_pe
462 IF (do_minimax_quad) THEN
463 WRITE (unit=unit_nr, fmt="(T3,A)") &
464 "INTEG_INFO| MINIMAX quadrature"
465 ELSE
466 WRITE (unit=unit_nr, fmt="(T3,A)") &
467 "INTEG_INFO| Clenshaw-Curtius quadrature"
468 END IF
469 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
470 "INTEG_INFO| Number of integration points:", num_integ_points
471 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
472 "INTEG_INFO| Max. number of integration points per RPA group:", best_num_integ_point
473 END IF
474 CALL m_flush(unit_nr)
475 END IF
476
477 num_integ_group = ngroup/integ_group_size
478
479 pos_integ_group = mod(color_sub, integ_group_size)
480 color_rpa_group = color_sub/integ_group_size
481
482 CALL timeset(routinen//"_reorder", handle2)
483
484 ! not necessary for imaginary time
485
486 ALLOCATE (bib_c_2d(nspins))
487
488 IF (.NOT. do_im_time) THEN
489
490 ! reorder the local data in such a way to help the next stage of matrix creation
491 ! now the data inside the group are divided into a ia x K matrix
492 DO ispin = 1, nspins
493 CALL calculate_bib_c_2d(bib_c_2d(ispin)%array, bib_c(ispin)%array, para_env_sub, dimen_ia(ispin), &
494 homo(ispin), virtual(ispin), gd_b_virtual(ispin), &
495 my_ia_size(ispin), my_ia_start(ispin), my_ia_end(ispin), my_group_l_size)
496
497 DEALLOCATE (bib_c(ispin)%array)
498 CALL release_group_dist(gd_b_virtual(ispin))
499
500 END DO
501
502 ! in the GW case, BIb_C_2D_gw is an nm x K matrix, with n: number of corr GW levels, m=nmo
503 IF (my_do_gw) THEN
504 ALLOCATE (bib_c_2d_gw(nspins))
505
506 CALL timeset(routinen//"_reorder_gw", handle3)
507
508 dimen_nm_gw = nmo*(gw_corr_lev_occ(1) + gw_corr_lev_virt(1))
509
510 ! The same for open shell
511 DO ispin = 1, nspins
512 CALL calculate_bib_c_2d(bib_c_2d_gw(ispin)%array, bib_c_gw(ispin)%array, para_env_sub, dimen_nm_gw, &
513 gw_corr_lev_occ(ispin) + gw_corr_lev_virt(ispin), nmo, gd_b_all, &
514 my_nm_gw_size, my_nm_gw_start, my_nm_gw_end, my_group_l_size)
515 DEALLOCATE (bib_c_gw(ispin)%array)
516 END DO
517
518 CALL release_group_dist(gd_b_all)
519
520 CALL timestop(handle3)
521
522 END IF
523 END IF
524
525 IF (do_bse) THEN
526
527 CALL timeset(routinen//"_reorder_bse1", handle3)
528
529 ALLOCATE (bib_c_2d_bse_ij(nspins), bib_c_2d_bse_ab(nspins))
530 ALLOCATE (dimen_homo_square(nspins))
531 ALLOCATE (my_ij_comb_bse_size(nspins), my_ij_comb_bse_start(nspins), my_ij_comb_bse_end(nspins))
532 ALLOCATE (my_ab_comb_bse_size(nspins), my_ab_comb_bse_start(nspins), my_ab_comb_bse_end(nspins))
533
534 ! We do not implement an explicit bse_lev_occ different to homo here, because the small number of occupied levels
535 ! does not critically influence the memory
536 DO ispin = 1, nspins
537 dimen_homo_square(ispin) = homo(ispin)**2
538 CALL calculate_bib_c_2d(bib_c_2d_bse_ij(ispin)%array, bib_c_bse_ij(ispin)%array, para_env_sub, &
539 dimen_homo_square(ispin), homo(ispin), homo(ispin), gd_b_occ_bse(ispin), &
540 my_ij_comb_bse_size(ispin), my_ij_comb_bse_start(ispin), &
541 my_ij_comb_bse_end(ispin), my_group_l_size)
542 DEALLOCATE (bib_c_bse_ij(ispin)%array)
543 CALL release_group_dist(gd_b_occ_bse(ispin))
544 END DO
545
546 CALL timestop(handle3)
547
548 CALL timeset(routinen//"_reorder_bse2", handle3)
549
550 ! bse_lev_virt(ispin) (hence dimen_virt_square) and gd_B_virt_bse(ispin) are per-spin
551 DO ispin = 1, nspins
552 dimen_virt_square = bse_lev_virt(ispin)**2
553 CALL calculate_bib_c_2d(bib_c_2d_bse_ab(ispin)%array, bib_c_bse_ab(ispin)%array, para_env_sub, &
554 dimen_virt_square, bse_lev_virt(ispin), bse_lev_virt(ispin), gd_b_virt_bse(ispin), &
555 my_ab_comb_bse_size(ispin), my_ab_comb_bse_start(ispin), &
556 my_ab_comb_bse_end(ispin), my_group_l_size)
557 DEALLOCATE (bib_c_bse_ab(ispin)%array)
558 CALL release_group_dist(gd_b_virt_bse(ispin))
559 END DO
560
561 CALL timestop(handle3)
562
563 END IF
564
565 CALL timestop(handle2)
566
567 IF (num_integ_group > 1) THEN
568 ALLOCATE (para_env_rpa)
569 CALL para_env_rpa%from_split(para_env, color_rpa_group)
570 ELSE
571 para_env_rpa => para_env
572 END IF
573
574 ! now create the matrices needed for the calculation, Q, S and G
575 ! Q and G will have omega dependence
576
577 IF (do_im_time) THEN
578 ALLOCATE (fm_mat_q(nspins), fm_mat_q_gemm(1), fm_mat_s(1))
579 ELSE
580 ALLOCATE (fm_mat_q(nspins), fm_mat_q_gemm(nspins), fm_mat_s(nspins))
581 END IF
582
583 CALL create_integ_mat(bib_c_2d, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
584 dimen_ri_red, dimen_ia, color_rpa_group, &
585 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
586 my_ia_size, my_ia_start, my_ia_end, &
587 my_group_l_size, my_group_l_start, my_group_l_end, &
588 para_env_rpa, fm_mat_s, nrow_block_mat, ncol_block_mat, &
589 dimen_ia_for_block_size=dimen_ia(1), &
590 do_im_time=do_im_time, fm_mat_q_gemm=fm_mat_q_gemm, fm_mat_q=fm_mat_q, qs_env=qs_env)
591
592 DEALLOCATE (bib_c_2d, my_ia_end, my_ia_size, my_ia_start)
593
594 ! for GW, we need other matrix fm_mat_S, always allocate the container to prevent crying compilers
595 ALLOCATE (fm_mat_s_gw(nspins))
596 IF (my_do_gw .AND. .NOT. do_im_time) THEN
597
598 CALL create_integ_mat(bib_c_2d_gw, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
599 dimen_ri_red, [dimen_nm_gw, dimen_nm_gw], color_rpa_group, &
600 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
601 [my_nm_gw_size, my_nm_gw_size], [my_nm_gw_start, my_nm_gw_start], [my_nm_gw_end, my_nm_gw_end], &
602 my_group_l_size, my_group_l_start, my_group_l_end, &
603 para_env_rpa, fm_mat_s_gw, nrow_block_mat, ncol_block_mat, &
604 fm_mat_q(1)%matrix_struct%context, fm_mat_q(1)%matrix_struct%context, &
605 fm_mat_q=fm_mat_r_gw)
606 DEALLOCATE (bib_c_2d_gw)
607
608 END IF
609
610 ! for Bethe-Salpeter, we need other matrix fm_mat_S (per spin; the ab slab dimension is spin-independent)
611 IF (do_bse) THEN
612 ALLOCATE (fm_mat_s_ij_bse(nspins), fm_mat_s_ab_bse(nspins))
613 CALL create_integ_mat(bib_c_2d_bse_ij, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
614 dimen_ri_red, dimen_homo_square, color_rpa_group, &
615 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
616 my_ij_comb_bse_size, my_ij_comb_bse_start, my_ij_comb_bse_end, &
617 my_group_l_size, my_group_l_start, my_group_l_end, &
618 para_env_rpa, fm_mat_s_ij_bse, nrow_block_mat, ncol_block_mat, &
619 fm_mat_q(1)%matrix_struct%context, fm_mat_q(1)%matrix_struct%context)
620
621 CALL create_integ_mat(bib_c_2d_bse_ab, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
622 dimen_ri_red, [(bse_lev_virt(ispin)**2, ispin=1, nspins)], color_rpa_group, &
623 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
624 my_ab_comb_bse_size, my_ab_comb_bse_start, my_ab_comb_bse_end, &
625 my_group_l_size, my_group_l_start, my_group_l_end, &
626 para_env_rpa, fm_mat_s_ab_bse, nrow_block_mat, ncol_block_mat, &
627 fm_mat_q(1)%matrix_struct%context, fm_mat_q(1)%matrix_struct%context)
628
629 END IF
630
631 do_kpoints_from_gamma = qs_env%mp2_env%ri_rpa_im_time%do_kpoints_from_Gamma
632 IF (do_kpoints_from_gamma) THEN
633 CALL get_bandstruc_and_k_dependent_mos(qs_env, eigenval_kp)
634 END IF
635
636 ! Now start the RPA calculation
637 ! fm_mo_coeff_occ, fm_mo_coeff_virt will be deallocated here
638 CALL rpa_num_int(qs_env, erpa, mp2_env, para_env, para_env_rpa, para_env_sub, unit_nr, &
639 homo, virtual, dimen_ri, dimen_ri_red, dimen_ia, dimen_nm_gw, &
640 eigenval_kp, num_integ_points, num_integ_group, color_rpa_group, &
641 fm_matrix_pq, fm_mat_s, fm_mat_q_gemm, fm_mat_q, fm_mat_s_gw, fm_mat_r_gw(1), &
642 fm_mat_s_ij_bse, fm_mat_s_ab_bse, &
643 my_do_gw, do_bse, gw_corr_lev_occ, gw_corr_lev_virt, &
644 bse_lev_virt, &
645 do_minimax_quad, &
646 do_im_time, mo_coeff, &
647 fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, &
648 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, mat_munu, mat_p_global, &
649 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
650 starts_array_mc, ends_array_mc, &
651 starts_array_mc_block, ends_array_mc_block, &
652 matrix_s, do_kpoints_from_gamma, kpoints, gd_array, color_sub, &
653 do_ri_sos_laplace_mp2=do_ri_sos_laplace_mp2, calc_forces=calc_forces)
654
655 CALL release_group_dist(gd_array)
656
657 IF (num_integ_group > 1) CALL mp_para_env_release(para_env_rpa)
658
659 IF (.NOT. do_im_time) THEN
660 CALL cp_fm_release(fm_mat_q_gemm)
661 CALL cp_fm_release(fm_mat_s)
662 END IF
663 CALL cp_fm_release(fm_mat_q)
664
665 IF (my_do_gw .AND. .NOT. do_im_time) THEN
666 CALL cp_fm_release(fm_mat_s_gw)
667 CALL cp_fm_release(fm_mat_r_gw(1))
668 END IF
669
670 IF (do_bse) THEN
671 DO ispin = 1, nspins
672 CALL cp_fm_release(fm_mat_s_ij_bse(ispin))
673 CALL cp_fm_release(fm_mat_s_ab_bse(ispin))
674 END DO
675 DEALLOCATE (fm_mat_s_ij_bse, fm_mat_s_ab_bse)
676 END IF
677
678 CALL timestop(handle)
679
680 END SUBROUTINE rpa_ri_compute_en
681
682! **************************************************************************************************
683!> \brief reorder the local data in such a way to help the next stage of matrix creation;
684!> now the data inside the group are divided into a ia x K matrix (BIb_C_2D);
685!> Subroutine created to avoid massive double coding
686!> \param BIb_C_2D ...
687!> \param BIb_C ...
688!> \param para_env_sub ...
689!> \param dimen_ia ...
690!> \param homo ...
691!> \param virtual ...
692!> \param gd_B_virtual ...
693!> \param my_ia_size ...
694!> \param my_ia_start ...
695!> \param my_ia_end ...
696!> \param my_group_L_size ...
697!> \author Jan Wilhelm, 03/2015
698! **************************************************************************************************
699 SUBROUTINE calculate_bib_c_2d(BIb_C_2D, BIb_C, para_env_sub, dimen_ia, homo, virtual, &
700 gd_B_virtual, &
701 my_ia_size, my_ia_start, my_ia_end, my_group_L_size)
702
703 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
704 INTENT(OUT) :: bib_c_2d
705 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
706 INTENT(IN) :: bib_c
707 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
708 INTEGER, INTENT(IN) :: dimen_ia, homo, virtual
709 TYPE(group_dist_d1_type), INTENT(INOUT) :: gd_b_virtual
710 INTEGER :: my_ia_size, my_ia_start, my_ia_end, &
711 my_group_l_size
712
713 INTEGER, PARAMETER :: occ_chunk = 128
714
715 INTEGER :: ia_global, iib, itmp(2), jjb, my_b_size, my_b_virtual_start, occ_high, occ_low, &
716 proc_receive, proc_send, proc_shift, rec_b_size, rec_b_virtual_end, rec_b_virtual_start
717 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), TARGET :: bib_c_rec_1d
718 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: bib_c_rec
719
720 itmp = get_limit(dimen_ia, para_env_sub%num_pe, para_env_sub%mepos)
721 my_ia_start = itmp(1)
722 my_ia_end = itmp(2)
723 my_ia_size = my_ia_end - my_ia_start + 1
724
725 CALL get_group_dist(gd_b_virtual, para_env_sub%mepos, sizes=my_b_size, starts=my_b_virtual_start)
726
727 ! reorder data
728 ALLOCATE (bib_c_2d(my_group_l_size, my_ia_size))
729
730!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(jjB,ia_global) &
731!$OMP SHARED(homo,my_B_size,virtual,my_B_virtual_start,my_ia_start,my_ia_end,BIb_C,BIb_C_2D,&
732!$OMP my_group_L_size)
733 DO iib = 1, homo
734 DO jjb = 1, my_b_size
735 ia_global = (iib - 1)*virtual + my_b_virtual_start + jjb - 1
736 IF (ia_global >= my_ia_start .AND. ia_global <= my_ia_end) THEN
737 bib_c_2d(1:my_group_l_size, ia_global - my_ia_start + 1) = bib_c(1:my_group_l_size, jjb, iib)
738 END IF
739 END DO
740 END DO
741
742 IF (para_env_sub%num_pe > 1) THEN
743 ALLOCATE (bib_c_rec_1d(int(my_group_l_size, int_8)*maxsize(gd_b_virtual)*min(homo, occ_chunk)))
744 DO proc_shift = 1, para_env_sub%num_pe - 1
745 proc_send = modulo(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
746 proc_receive = modulo(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
747
748 CALL get_group_dist(gd_b_virtual, proc_receive, rec_b_virtual_start, rec_b_virtual_end, rec_b_size)
749
750 ! do this in chunks to avoid high memory overhead
751 DO occ_low = 1, homo, occ_chunk
752 occ_high = min(homo, occ_low + occ_chunk - 1)
753 bib_c_rec(1:my_group_l_size, 1:rec_b_size, 1:occ_high - occ_low + 1) => &
754 bib_c_rec_1d(1:int(my_group_l_size, int_8)*rec_b_size*(occ_high - occ_low + 1))
755 CALL para_env_sub%sendrecv(bib_c(:, :, occ_low:occ_high), proc_send, &
756 bib_c_rec(:, :, 1:occ_high - occ_low + 1), proc_receive)
757!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(jjB,ia_global) &
758!$OMP SHARED(occ_low,occ_high,rec_B_size,virtual,rec_B_virtual_start,my_ia_start,my_ia_end,BIb_C_rec,BIb_C_2D,&
759!$OMP my_group_L_size)
760 DO iib = occ_low, occ_high
761 DO jjb = 1, rec_b_size
762 ia_global = (iib - 1)*virtual + rec_b_virtual_start + jjb - 1
763 IF (ia_global >= my_ia_start .AND. ia_global <= my_ia_end) THEN
764 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)
765 END IF
766 END DO
767 END DO
768 END DO
769
770 END DO
771 DEALLOCATE (bib_c_rec_1d)
772 END IF
773
774 END SUBROUTINE calculate_bib_c_2d
775
776! **************************************************************************************************
777!> \brief ...
778!> \param BIb_C_2D ...
779!> \param para_env ...
780!> \param para_env_sub ...
781!> \param color_sub ...
782!> \param ngroup ...
783!> \param integ_group_size ...
784!> \param dimen_RI ...
785!> \param dimen_ia ...
786!> \param color_rpa_group ...
787!> \param ext_row_block_size ...
788!> \param ext_col_block_size ...
789!> \param unit_nr ...
790!> \param my_ia_size ...
791!> \param my_ia_start ...
792!> \param my_ia_end ...
793!> \param my_group_L_size ...
794!> \param my_group_L_start ...
795!> \param my_group_L_end ...
796!> \param para_env_RPA ...
797!> \param fm_mat_S ...
798!> \param nrow_block_mat ...
799!> \param ncol_block_mat ...
800!> \param blacs_env_ext ...
801!> \param blacs_env_ext_S ...
802!> \param dimen_ia_for_block_size ...
803!> \param do_im_time ...
804!> \param fm_mat_Q_gemm ...
805!> \param fm_mat_Q ...
806!> \param qs_env ...
807! **************************************************************************************************
808 SUBROUTINE create_integ_mat(BIb_C_2D, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
809 dimen_RI, dimen_ia, color_rpa_group, &
810 ext_row_block_size, ext_col_block_size, unit_nr, &
811 my_ia_size, my_ia_start, my_ia_end, &
812 my_group_L_size, my_group_L_start, my_group_L_end, &
813 para_env_RPA, fm_mat_S, nrow_block_mat, ncol_block_mat, &
814 blacs_env_ext, blacs_env_ext_S, dimen_ia_for_block_size, &
815 do_im_time, fm_mat_Q_gemm, fm_mat_Q, qs_env)
816
817 TYPE(two_dim_real_array), DIMENSION(:), &
818 INTENT(INOUT) :: bib_c_2d
819 TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_sub
820 INTEGER, INTENT(IN) :: color_sub, ngroup, integ_group_size, &
821 dimen_ri
822 INTEGER, DIMENSION(:), INTENT(IN) :: dimen_ia
823 INTEGER, INTENT(IN) :: color_rpa_group, ext_row_block_size, &
824 ext_col_block_size, unit_nr
825 INTEGER, DIMENSION(:), INTENT(IN) :: my_ia_size, my_ia_start, my_ia_end
826 INTEGER, INTENT(IN) :: my_group_l_size, my_group_l_start, &
827 my_group_l_end
828 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env_rpa
829 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: fm_mat_s
830 INTEGER, INTENT(INOUT) :: nrow_block_mat, ncol_block_mat
831 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env_ext, blacs_env_ext_s
832 INTEGER, INTENT(IN), OPTIONAL :: dimen_ia_for_block_size
833 LOGICAL, INTENT(IN), OPTIONAL :: do_im_time
834 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL :: fm_mat_q_gemm, fm_mat_q
835 TYPE(qs_environment_type), INTENT(IN), OPTIONAL, &
836 POINTER :: qs_env
837
838 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_integ_mat'
839
840 INTEGER :: col_row_proc_ratio, grid_2d(2), handle, &
841 iproc, iproc_col, iproc_row, ispin, &
842 mepos_in_rpa_group
843 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: group_grid_2_mepos
844 LOGICAL :: my_blacs_ext, my_blacs_s_ext, &
845 my_do_im_time
846 TYPE(cp_blacs_env_type), POINTER :: blacs_env, blacs_env_q
847 TYPE(cp_fm_struct_type), POINTER :: fm_struct
848 TYPE(group_dist_d1_type) :: gd_ia, gd_l
849
850 CALL timeset(routinen, handle)
851
852 cpassert(PRESENT(blacs_env_ext) .OR. PRESENT(dimen_ia_for_block_size))
853
854 my_blacs_ext = .false.
855 IF (PRESENT(blacs_env_ext)) my_blacs_ext = .true.
856
857 my_blacs_s_ext = .false.
858 IF (PRESENT(blacs_env_ext_s)) my_blacs_s_ext = .true.
859
860 my_do_im_time = .false.
861 IF (PRESENT(do_im_time)) my_do_im_time = do_im_time
862
863 NULLIFY (blacs_env)
864 ! create the RPA blacs env
865 IF (my_blacs_s_ext) THEN
866 blacs_env => blacs_env_ext_s
867 ELSE
868 IF (para_env_rpa%num_pe > 1) THEN
869 col_row_proc_ratio = max(1, dimen_ia_for_block_size/dimen_ri)
870
871 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
872 DO iproc = 1, para_env_rpa%num_pe
873 iproc_col = iproc_col - 1
874 IF (mod(para_env_rpa%num_pe, iproc_col) == 0) EXIT
875 END DO
876
877 iproc_row = para_env_rpa%num_pe/iproc_col
878 grid_2d(1) = iproc_row
879 grid_2d(2) = iproc_col
880 ELSE
881 grid_2d = 1
882 END IF
883 CALL cp_blacs_env_create(blacs_env=blacs_env, para_env=para_env_rpa, grid_2d=grid_2d)
884
885 IF (unit_nr > 0 .AND. .NOT. my_do_im_time) THEN
886 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
887 "MATRIX_INFO| Number row processes:", grid_2d(1)
888 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
889 "MATRIX_INFO| Number column processes:", grid_2d(2)
890 END IF
891
892 ! define the block_size for the row
893 IF (ext_row_block_size > 0) THEN
894 nrow_block_mat = ext_row_block_size
895 ELSE
896 nrow_block_mat = max(1, dimen_ri/grid_2d(1)/2)
897 END IF
898
899 ! define the block_size for the column
900 IF (ext_col_block_size > 0) THEN
901 ncol_block_mat = ext_col_block_size
902 ELSE
903 ncol_block_mat = max(1, dimen_ia_for_block_size/grid_2d(2)/2)
904 END IF
905
906 IF (unit_nr > 0 .AND. .NOT. my_do_im_time) THEN
907 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
908 "MATRIX_INFO| Row block size:", nrow_block_mat
909 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
910 "MATRIX_INFO| Column block size:", ncol_block_mat
911 END IF
912 END IF
913
914 IF (.NOT. my_do_im_time) THEN
915 DO ispin = 1, SIZE(bib_c_2d)
916 NULLIFY (fm_struct)
917 IF (my_blacs_ext) THEN
918 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
919 ncol_global=dimen_ia(ispin), para_env=para_env_rpa)
920 ELSE
921 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
922 ncol_global=dimen_ia(ispin), para_env=para_env_rpa, &
923 nrow_block=nrow_block_mat, ncol_block=ncol_block_mat, force_block=.true.)
924
925 END IF ! external blacs_env
926
927 CALL create_group_dist(gd_ia, my_ia_start(ispin), my_ia_end(ispin), my_ia_size(ispin), para_env_rpa)
928 CALL create_group_dist(gd_l, my_group_l_start, my_group_l_end, my_group_l_size, para_env_rpa)
929
930 ! create the info array
931
932 mepos_in_rpa_group = mod(color_sub, integ_group_size)
933 ALLOCATE (group_grid_2_mepos(0:integ_group_size - 1, 0:para_env_sub%num_pe - 1))
934 group_grid_2_mepos = 0
935 group_grid_2_mepos(mepos_in_rpa_group, para_env_sub%mepos) = para_env_rpa%mepos
936 CALL para_env_rpa%sum(group_grid_2_mepos)
937
938 CALL array2fm(bib_c_2d(ispin)%array, fm_struct, my_group_l_start, my_group_l_end, &
939 my_ia_start(ispin), my_ia_end(ispin), gd_l, gd_ia, &
940 group_grid_2_mepos, ngroup, para_env_sub%num_pe, fm_mat_s(ispin), &
941 integ_group_size, color_rpa_group)
942
943 DEALLOCATE (group_grid_2_mepos)
944 CALL cp_fm_struct_release(fm_struct)
945
946 ! deallocate the info array
947 CALL release_group_dist(gd_l)
948 CALL release_group_dist(gd_ia)
949
950 ! sum the local data across processes belonging to different RPA group.
951 IF (para_env_rpa%num_pe /= para_env%num_pe) THEN
952 block
953 TYPE(mp_comm_type) :: comm_exchange
954 comm_exchange = fm_mat_s(ispin)%matrix_struct%context%interconnect(para_env)
955 CALL comm_exchange%sum(fm_mat_s(ispin)%local_data)
956 CALL comm_exchange%free()
957 END block
958 END IF
959 END DO
960 END IF
961
962 IF (PRESENT(fm_mat_q_gemm) .AND. .NOT. my_do_im_time) THEN
963 ! create the Q matrix dimen_RIxdimen_RI where the result of the mat-mat-mult will be stored
964 NULLIFY (fm_struct)
965 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
966 ncol_global=dimen_ri, para_env=para_env_rpa, &
967 nrow_block=nrow_block_mat, ncol_block=ncol_block_mat, force_block=.true.)
968 DO ispin = 1, SIZE(fm_mat_q_gemm)
969 CALL cp_fm_create(fm_mat_q_gemm(ispin), fm_struct, name="fm_mat_Q_gemm")
970 END DO
971 CALL cp_fm_struct_release(fm_struct)
972 END IF
973
974 IF (PRESENT(fm_mat_q)) THEN
975 NULLIFY (blacs_env_q)
976 IF (my_blacs_ext) THEN
977 blacs_env_q => blacs_env_ext
978 ELSE IF (para_env_rpa%num_pe == para_env%num_pe .AND. PRESENT(qs_env)) THEN
979 CALL get_qs_env(qs_env, blacs_env=blacs_env_q)
980 ELSE
981 CALL cp_blacs_env_create(blacs_env=blacs_env_q, para_env=para_env_rpa)
982 END IF
983 NULLIFY (fm_struct)
984 CALL cp_fm_struct_create(fm_struct, context=blacs_env_q, nrow_global=dimen_ri, &
985 ncol_global=dimen_ri, para_env=para_env_rpa)
986 DO ispin = 1, SIZE(fm_mat_q)
987 CALL cp_fm_create(fm_mat_q(ispin), fm_struct, name="fm_mat_Q", set_zero=.true.)
988 END DO
989
990 CALL cp_fm_struct_release(fm_struct)
991
992 IF (.NOT. (my_blacs_ext .OR. (para_env_rpa%num_pe == para_env%num_pe .AND. PRESENT(qs_env)))) THEN
993 CALL cp_blacs_env_release(blacs_env_q)
994 END IF
995 END IF
996
997 ! release blacs_env
998 IF (.NOT. my_blacs_s_ext) THEN
999 CALL cp_blacs_env_release(blacs_env)
1000 ELSE
1001 NULLIFY (blacs_env)
1002 END IF
1003
1004 CALL timestop(handle)
1005
1006 END SUBROUTINE create_integ_mat
1007
1008! **************************************************************************************************
1009!> \brief ...
1010!> \param qs_env ...
1011!> \param Erpa ...
1012!> \param mp2_env ...
1013!> \param para_env ...
1014!> \param para_env_RPA ...
1015!> \param para_env_sub ...
1016!> \param unit_nr ...
1017!> \param homo ...
1018!> \param virtual ...
1019!> \param dimen_RI ...
1020!> \param dimen_RI_red ...
1021!> \param dimen_ia ...
1022!> \param dimen_nm_gw ...
1023!> \param Eigenval ...
1024!> \param num_integ_points ...
1025!> \param num_integ_group ...
1026!> \param color_rpa_group ...
1027!> \param fm_matrix_PQ ...
1028!> \param fm_mat_S ...
1029!> \param fm_mat_Q_gemm ...
1030!> \param fm_mat_Q ...
1031!> \param fm_mat_S_gw ...
1032!> \param fm_mat_R_gw ...
1033!> \param fm_mat_S_ij_bse ...
1034!> \param fm_mat_S_ab_bse ...
1035!> \param my_do_gw ...
1036!> \param do_bse ...
1037!> \param gw_corr_lev_occ ...
1038!> \param gw_corr_lev_virt ...
1039!> \param bse_lev_virt ...
1040!> \param do_minimax_quad ...
1041!> \param do_im_time ...
1042!> \param mo_coeff ...
1043!> \param fm_matrix_L_kpoints ...
1044!> \param fm_matrix_Minv_L_kpoints ...
1045!> \param fm_matrix_Minv ...
1046!> \param fm_matrix_Minv_Vtrunc_Minv ...
1047!> \param mat_munu ...
1048!> \param mat_P_global ...
1049!> \param t_3c_M ...
1050!> \param t_3c_O ...
1051!> \param t_3c_O_compressed ...
1052!> \param t_3c_O_ind ...
1053!> \param starts_array_mc ...
1054!> \param ends_array_mc ...
1055!> \param starts_array_mc_block ...
1056!> \param ends_array_mc_block ...
1057!> \param matrix_s ...
1058!> \param do_kpoints_from_Gamma ...
1059!> \param kpoints ...
1060!> \param gd_array ...
1061!> \param color_sub ...
1062!> \param do_ri_sos_laplace_mp2 ...
1063!> \param calc_forces ...
1064! **************************************************************************************************
1065 SUBROUTINE rpa_num_int(qs_env, Erpa, mp2_env, para_env, para_env_RPA, para_env_sub, unit_nr, &
1066 homo, virtual, dimen_RI, dimen_RI_red, dimen_ia, dimen_nm_gw, &
1067 Eigenval, num_integ_points, num_integ_group, color_rpa_group, &
1068 fm_matrix_PQ, fm_mat_S, fm_mat_Q_gemm, fm_mat_Q, fm_mat_S_gw, fm_mat_R_gw, &
1069 fm_mat_S_ij_bse, fm_mat_S_ab_bse, &
1070 my_do_gw, do_bse, gw_corr_lev_occ, gw_corr_lev_virt, &
1071 bse_lev_virt, &
1072 do_minimax_quad, do_im_time, mo_coeff, &
1073 fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, &
1074 fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, mat_munu, mat_P_global, &
1075 t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
1076 starts_array_mc, ends_array_mc, &
1077 starts_array_mc_block, ends_array_mc_block, &
1078 matrix_s, do_kpoints_from_Gamma, kpoints, gd_array, color_sub, &
1079 do_ri_sos_laplace_mp2, calc_forces)
1080
1081 TYPE(qs_environment_type), POINTER :: qs_env
1082 REAL(kind=dp), INTENT(OUT) :: erpa
1083 TYPE(mp2_type) :: mp2_env
1084 TYPE(mp_para_env_type), POINTER :: para_env, para_env_rpa, para_env_sub
1085 INTEGER, INTENT(IN) :: unit_nr
1086 INTEGER, DIMENSION(:), INTENT(IN) :: homo, virtual
1087 INTEGER, INTENT(IN) :: dimen_ri, dimen_ri_red
1088 INTEGER, DIMENSION(:), INTENT(IN) :: dimen_ia
1089 INTEGER, INTENT(IN) :: dimen_nm_gw
1090 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
1091 INTENT(INOUT) :: eigenval
1092 INTEGER, INTENT(IN) :: num_integ_points, num_integ_group, &
1093 color_rpa_group
1094 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_pq
1095 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: fm_mat_s
1096 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: fm_mat_q_gemm, fm_mat_q, fm_mat_s_gw
1097 TYPE(cp_fm_type), INTENT(IN) :: fm_mat_r_gw
1098 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: fm_mat_s_ij_bse, fm_mat_s_ab_bse
1099 LOGICAL, INTENT(IN) :: my_do_gw, do_bse
1100 INTEGER, DIMENSION(:), INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt, &
1101 bse_lev_virt
1102 LOGICAL, INTENT(IN) :: do_minimax_quad, do_im_time
1103 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_coeff
1104 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, &
1105 fm_matrix_minv_l_kpoints, &
1106 fm_matrix_minv, &
1107 fm_matrix_minv_vtrunc_minv
1108 TYPE(dbcsr_p_type), INTENT(IN) :: mat_munu
1109 TYPE(dbcsr_p_type), INTENT(INOUT) :: mat_p_global
1110 TYPE(dbt_type), INTENT(INOUT) :: t_3c_m
1111 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :), &
1112 INTENT(INOUT) :: t_3c_o
1113 TYPE(hfx_compression_type), ALLOCATABLE, &
1114 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_compressed
1115 TYPE(block_ind_type), ALLOCATABLE, &
1116 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_ind
1117 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(IN) :: starts_array_mc, ends_array_mc, &
1118 starts_array_mc_block, &
1119 ends_array_mc_block
1120 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1121 LOGICAL :: do_kpoints_from_gamma
1122 TYPE(kpoint_type), POINTER :: kpoints
1123 TYPE(group_dist_d1_type), INTENT(IN) :: gd_array
1124 INTEGER, INTENT(IN) :: color_sub
1125 LOGICAL, INTENT(IN) :: do_ri_sos_laplace_mp2, calc_forces
1126
1127 CHARACTER(LEN=*), PARAMETER :: routinen = 'rpa_num_int'
1128
1129 COMPLEX(KIND=dp), ALLOCATABLE, &
1130 DIMENSION(:, :, :, :) :: vec_sigma_c_gw
1131 INTEGER :: count_ev_sc_gw, cut_memory, group_size_p, gw_corr_lev_tot, handle, handle3, i, &
1132 ikp_local, ispin, iter_evgw, iter_sc_gw0, j, jquad, min_bsize, mm_style, nkp, &
1133 nkp_self_energy, nmo, nspins, num_3c_repl, num_cells_dm, num_fit_points, pspin, qspin, &
1134 size_p
1135 INTEGER(int_8) :: dbcsr_nflop
1136 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: index_to_cell_3c
1137 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: cell_to_index_3c
1138 INTEGER, DIMENSION(:), POINTER :: col_blk_size, prim_blk_sizes, &
1139 ri_blk_sizes
1140 LOGICAL :: do_apply_ic_corr_to_gw, do_gw_im_time, do_ic_model, do_kpoints_cubic_rpa, &
1141 do_periodic, do_print, do_ri_sigma_x, exit_ev_gw, first_cycle, &
1142 first_cycle_periodic_correction, my_open_shell, print_ic_values
1143 LOGICAL, ALLOCATABLE, DIMENSION(:, :, :, :, :) :: has_mat_p_blocks
1144 REAL(kind=dp) :: a_scaling, alpha, dbcsr_time, e_exchange, e_exchange_corr, eps_filter, &
1145 eps_filter_im_time, ext_scaling, fermi_level_offset, fermi_level_offset_input, &
1146 my_flop_rate, omega, omega_max_fit, omega_old, tau, tau_old
1147 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: delta_corr, e_fermi, tau_tj, tau_wj, tj, &
1148 trace_qomega, vec_omega_fit_gw, wj, &
1149 wkp_w
1150 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: vec_w_gw, weights_cos_tf_t_to_w, &
1151 weights_cos_tf_w_to_t, &
1152 weights_sin_tf_t_to_w
1153 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: eigenval_last, eigenval_scf, &
1154 vec_sigma_x_gw
1155 TYPE(cp_cfm_type) :: cfm_mat_q
1156 TYPE(cp_fm_type) :: fm_mat_q_static_bse_gemm, fm_mat_ri_global_work, fm_mat_work, &
1157 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, fm_scaled_dm_occ_tau, &
1158 fm_scaled_dm_virt_tau
1159 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_mat_s_gw_work, fm_mat_s_ia_bse, &
1160 fm_mat_w, fm_mo_coeff_occ, &
1161 fm_mo_coeff_virt
1162 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_mat_l_kpoints, fm_mat_minv_l_kpoints
1163 TYPE(dbcsr_p_type) :: mat_dm, mat_l, mat_m_p_munu_occ, &
1164 mat_m_p_munu_virt, mat_minvvminv
1165 TYPE(dbcsr_p_type), ALLOCATABLE, &
1166 DIMENSION(:, :, :) :: mat_p_omega
1167 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_berry_im_mo_mo, &
1168 matrix_berry_re_mo_mo
1169 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_p_omega_kp
1170 TYPE(dbcsr_type), POINTER :: mat_w, mat_work
1171 TYPE(dbt_type) :: t_3c_overl_int_ao_mo
1172 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:) :: t_3c_overl_int_gw_ao, &
1173 t_3c_overl_int_gw_ri, &
1174 t_3c_overl_nnp_ic, &
1175 t_3c_overl_nnp_ic_reflected
1176 TYPE(dgemm_counter_type) :: dgemm_counter
1177 TYPE(hfx_compression_type), ALLOCATABLE, &
1178 DIMENSION(:) :: t_3c_o_mo_compressed
1179 TYPE(im_time_force_type) :: force_data
1180 TYPE(rpa_exchange_work_type) :: exchange_work
1181 TYPE(rpa_grad_type) :: rpa_grad
1182 TYPE(rpa_sigma_type) :: rpa_sigma
1183 TYPE(two_dim_int_array), ALLOCATABLE, DIMENSION(:) :: t_3c_o_mo_ind
1184
1185 CALL timeset(routinen, handle)
1186
1187 nspins = SIZE(homo)
1188 nmo = homo(1) + virtual(1)
1189
1190 my_open_shell = (nspins == 2)
1191
1192 do_gw_im_time = my_do_gw .AND. do_im_time
1193 do_ri_sigma_x = mp2_env%ri_g0w0%do_ri_Sigma_x
1194 do_ic_model = mp2_env%ri_g0w0%do_ic_model
1195 print_ic_values = mp2_env%ri_g0w0%print_ic_values
1196 do_periodic = mp2_env%ri_g0w0%do_periodic
1197 do_kpoints_cubic_rpa = mp2_env%ri_rpa_im_time%do_im_time_kpoints
1198
1199 ! For SOS-MP2 only gemm is implemented
1200 mm_style = wfc_mm_style_gemm
1201 IF (.NOT. do_ri_sos_laplace_mp2) mm_style = mp2_env%ri_rpa%mm_style
1202
1203 IF (my_do_gw) THEN
1204 ext_scaling = 0.2_dp
1205 omega_max_fit = mp2_env%ri_g0w0%omega_max_fit
1206 fermi_level_offset_input = mp2_env%ri_g0w0%fermi_level_offset
1207 iter_evgw = mp2_env%ri_g0w0%iter_evGW
1208 iter_sc_gw0 = mp2_env%ri_g0w0%iter_sc_GW0
1209 IF ((.NOT. do_im_time)) THEN
1210 IF (iter_sc_gw0 /= 1 .AND. iter_evgw /= 1) cpabort("Mixed scGW0/evGW not implemented.")
1211 ! in case of scGW0 with the N^4 algorithm, we use the evGW code but use the DFT eigenvalues for W
1212 IF (iter_sc_gw0 /= 1) iter_evgw = iter_sc_gw0
1213 END IF
1214 ELSE
1215 ext_scaling = 0.0_dp
1216 iter_evgw = 1
1217 iter_sc_gw0 = 1
1218 END IF
1219
1220 IF (do_kpoints_cubic_rpa .AND. do_ri_sos_laplace_mp2) THEN
1221 cpabort("RI-SOS-Laplace-MP2 with k-point-sampling is not implemented.")
1222 END IF
1223
1224 do_apply_ic_corr_to_gw = .false.
1225 IF (mp2_env%ri_g0w0%ic_corr_list(1)%array(1) > 0.0_dp) do_apply_ic_corr_to_gw = .true.
1226
1227 IF (do_im_time) THEN
1228 cpassert(do_minimax_quad .OR. do_ri_sos_laplace_mp2)
1229
1230 group_size_p = mp2_env%ri_rpa_im_time%group_size_P
1231 cut_memory = mp2_env%ri_rpa_im_time%cut_memory
1232 eps_filter = mp2_env%ri_rpa_im_time%eps_filter
1233 eps_filter_im_time = mp2_env%ri_rpa_im_time%eps_filter* &
1234 mp2_env%ri_rpa_im_time%eps_filter_factor
1235
1236 min_bsize = mp2_env%ri_rpa_im_time%min_bsize
1237
1238 CALL alloc_im_time(qs_env, para_env, dimen_ri, dimen_ri_red, &
1239 num_integ_points, nspins, fm_mat_q(1), fm_mo_coeff_occ, fm_mo_coeff_virt, &
1240 fm_matrix_minv_l_kpoints, fm_matrix_l_kpoints, mat_p_global, &
1241 t_3c_o, matrix_s, kpoints, eps_filter_im_time, &
1242 cut_memory, nkp, num_cells_dm, num_3c_repl, &
1243 size_p, ikp_local, &
1244 index_to_cell_3c, &
1245 cell_to_index_3c, &
1246 col_blk_size, &
1247 do_ic_model, do_kpoints_cubic_rpa, &
1248 do_kpoints_from_gamma, do_ri_sigma_x, my_open_shell, &
1249 has_mat_p_blocks, wkp_w, &
1250 cfm_mat_q, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, &
1251 fm_mat_ri_global_work, fm_mat_work, fm_mo_coeff_occ_scaled, &
1252 fm_mo_coeff_virt_scaled, mat_dm, mat_l, mat_m_p_munu_occ, mat_m_p_munu_virt, &
1253 mat_minvvminv, mat_p_omega, mat_p_omega_kp, mat_work, mo_coeff, &
1254 fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, homo, nmo)
1255
1256 IF (calc_forces) CALL init_im_time_forces(force_data, fm_matrix_pq, t_3c_m, unit_nr, mp2_env, qs_env)
1257
1258 IF (my_do_gw) THEN
1259
1260 CALL dbcsr_get_info(mat_p_global%matrix, &
1261 row_blk_size=ri_blk_sizes)
1262
1263 CALL dbcsr_get_info(matrix_s(1)%matrix, &
1264 row_blk_size=prim_blk_sizes)
1265
1266 gw_corr_lev_tot = gw_corr_lev_occ(1) + gw_corr_lev_virt(1)
1267
1268 IF (.NOT. do_kpoints_cubic_rpa) THEN
1269 CALL allocate_matrices_gw_im_time(gw_corr_lev_occ, gw_corr_lev_virt, homo, nmo, &
1270 num_integ_points, unit_nr, &
1271 ri_blk_sizes, do_ic_model, &
1272 para_env, fm_mat_w, fm_mat_q(1), &
1273 mo_coeff, &
1274 t_3c_overl_int_ao_mo, t_3c_o_mo_compressed, t_3c_o_mo_ind, &
1275 t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, &
1276 starts_array_mc, ends_array_mc, &
1277 t_3c_overl_nnp_ic, t_3c_overl_nnp_ic_reflected, &
1278 matrix_s, mat_w, t_3c_o, &
1279 t_3c_o_compressed, t_3c_o_ind, &
1280 qs_env)
1281
1282 END IF
1283 END IF
1284
1285 END IF
1286 IF (do_ic_model) THEN
1287 ! image charge model only implemented for cubic scaling GW
1288 cpassert(do_gw_im_time)
1289 cpassert(.NOT. do_periodic)
1290 IF (cut_memory /= 1) cpabort("For IC, use MEMORY_CUT 1 in the LOW_SCALING section.")
1291 END IF
1292
1293 ALLOCATE (e_fermi(nspins))
1294 IF (do_minimax_quad .OR. do_ri_sos_laplace_mp2) THEN
1295 do_print = .NOT. do_ic_model
1296 CALL get_minimax_grid(para_env, unit_nr, homo, eigenval, num_integ_points, do_im_time, &
1297 do_ri_sos_laplace_mp2, do_print, &
1298 tau_tj, tau_wj, qs_env, do_gw_im_time, &
1299 do_kpoints_cubic_rpa, e_fermi(1), tj, wj, &
1300 weights_cos_tf_t_to_w, weights_cos_tf_w_to_t, weights_sin_tf_t_to_w, &
1301 qs_env%mp2_env%ri_g0w0%regularization_minimax)
1302
1303 !For sos_laplace_mp2 and low-scaling RPA, potentially need to store/retrieve the initial weights
1304 IF (qs_env%mp2_env%ri_rpa_im_time%keep_quad) THEN
1305 CALL keep_initial_quad(tj, wj, tau_tj, tau_wj, weights_cos_tf_t_to_w, &
1306 weights_cos_tf_w_to_t, do_ri_sos_laplace_mp2, do_im_time, &
1307 num_integ_points, unit_nr, qs_env)
1308 END IF
1309 ELSE
1310 IF (calc_forces) cpabort("Forces with Clenshaw-Curtis grid not implemented.")
1311 CALL get_clenshaw_grid(para_env, para_env_rpa, unit_nr, homo, virtual, eigenval, num_integ_points, &
1312 num_integ_group, color_rpa_group, fm_mat_s, my_do_gw, &
1313 ext_scaling, a_scaling, tj, wj)
1314 END IF
1315
1316 ! This array is needed for RPA
1317 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1318 ALLOCATE (trace_qomega(dimen_ri_red))
1319 END IF
1320
1321 IF (do_ri_sos_laplace_mp2 .AND. .NOT. do_im_time) THEN
1322 alpha = 1.0_dp
1323 ELSE IF (my_open_shell .OR. do_ri_sos_laplace_mp2) THEN
1324 alpha = 2.0_dp
1325 ELSE
1326 alpha = 4.0_dp
1327 END IF
1328 IF (my_do_gw) THEN
1329 CALL allocate_matrices_gw(vec_sigma_c_gw, color_rpa_group, dimen_nm_gw, &
1330 gw_corr_lev_occ, gw_corr_lev_virt, homo, &
1331 nmo, num_integ_group, num_integ_points, unit_nr, &
1332 gw_corr_lev_tot, num_fit_points, omega_max_fit, &
1333 do_minimax_quad, do_periodic, do_ri_sigma_x,.NOT. do_im_time, &
1334 first_cycle_periodic_correction, &
1335 a_scaling, eigenval, tj, vec_omega_fit_gw, vec_sigma_x_gw, &
1336 delta_corr, eigenval_last, eigenval_scf, vec_w_gw, &
1337 fm_mat_s_gw, fm_mat_s_gw_work, &
1338 para_env, mp2_env, kpoints, nkp, nkp_self_energy, &
1339 do_kpoints_cubic_rpa, do_kpoints_from_gamma)
1340
1341 IF (do_bse) THEN
1342
1343 CALL cp_fm_create(fm_mat_q_static_bse_gemm, fm_mat_q_gemm(1)%matrix_struct)
1344 CALL cp_fm_to_fm(fm_mat_q_gemm(1), fm_mat_q_static_bse_gemm)
1345 CALL cp_fm_set_all(fm_mat_q_static_bse_gemm, 0.0_dp)
1346
1347 END IF
1348
1349 END IF
1350
1351 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_create(rpa_grad, fm_mat_q(1), &
1352 fm_mat_s, homo, virtual, mp2_env, eigenval(:, 1, :), &
1353 unit_nr, do_ri_sos_laplace_mp2)
1354 IF (.NOT. do_im_time .AND. .NOT. do_ri_sos_laplace_mp2) THEN
1355 CALL exchange_work%create(qs_env, para_env_sub, mat_munu, dimen_ri_red, &
1356 fm_mat_s, fm_mat_q(1), fm_mat_q_gemm(1), homo, virtual)
1357 END IF
1358 erpa = 0.0_dp
1359 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) e_exchange = 0.0_dp
1360 first_cycle = .true.
1361 omega_old = 0.0_dp
1362 CALL dgemm_counter_init(dgemm_counter, unit_nr, mp2_env%ri_rpa%print_dgemm_info)
1363
1364 DO count_ev_sc_gw = 1, iter_evgw
1365 dbcsr_time = 0.0_dp
1366 dbcsr_nflop = 0
1367
1368 IF (do_ic_model) cycle
1369
1370 ! reset some values, important when doing eigenvalue self-consistent GW
1371 IF (my_do_gw) THEN
1372 erpa = 0.0_dp
1373 vec_sigma_c_gw = z_zero
1374 first_cycle = .true.
1375 END IF
1376
1377 ! calculate Q_PQ(it)
1378 IF (do_im_time) THEN ! not using Imaginary time
1379
1380 IF (.NOT. do_kpoints_cubic_rpa) THEN
1381 DO ispin = 1, nspins
1382 e_fermi(ispin) = (eigenval(homo(ispin), 1, ispin) + eigenval(homo(ispin) + 1, 1, ispin))*0.5_dp
1383 END DO
1384 END IF
1385
1386 tau = 0.0_dp
1387 tau_old = 0.0_dp
1388
1389 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(/T3,A,T66,i15)") &
1390 "MEMORY_INFO| Memory cut:", cut_memory
1391 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,ES15.2)") &
1392 "SPARSITY_INFO| Eps filter for M virt/occ tensors:", eps_filter
1393 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,ES15.2)") &
1394 "SPARSITY_INFO| Eps filter for P matrix:", eps_filter_im_time
1395 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,i15)") &
1396 "SPARSITY_INFO| Minimum tensor block size:", min_bsize
1397
1398 ! for evGW, we have to ensure that mat_P_omega is zero
1399 CALL zero_mat_p_omega(mat_p_omega(:, :, 1))
1400
1401 ! compute the matrix Q(it) and Fourier transform it directly to mat_P_omega(iw)
1402 CALL compute_mat_p_omega(mat_p_omega(:, :, 1), fm_scaled_dm_occ_tau, &
1403 fm_scaled_dm_virt_tau, fm_mo_coeff_occ(1), fm_mo_coeff_virt(1), &
1404 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1405 mat_p_global, matrix_s, 1, &
1406 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
1407 starts_array_mc, ends_array_mc, &
1408 starts_array_mc_block, ends_array_mc_block, &
1409 weights_cos_tf_t_to_w, tj, tau_tj, e_fermi(1), eps_filter, alpha, &
1410 eps_filter_im_time, eigenval(:, 1, 1), nmo, &
1411 num_integ_points, cut_memory, &
1412 unit_nr, mp2_env, para_env, &
1413 qs_env, do_kpoints_from_gamma, &
1414 index_to_cell_3c, cell_to_index_3c, &
1415 has_mat_p_blocks, do_ri_sos_laplace_mp2, &
1416 dbcsr_time, dbcsr_nflop)
1417
1418 ! the same for open shell, use fm_mo_coeff_occ_beta and fm_mo_coeff_virt_beta
1419 IF (my_open_shell) THEN
1420 CALL zero_mat_p_omega(mat_p_omega(:, :, 2))
1421 CALL compute_mat_p_omega(mat_p_omega(:, :, 2), fm_scaled_dm_occ_tau, &
1422 fm_scaled_dm_virt_tau, fm_mo_coeff_occ(2), &
1423 fm_mo_coeff_virt(2), &
1424 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1425 mat_p_global, matrix_s, 2, &
1426 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
1427 starts_array_mc, ends_array_mc, &
1428 starts_array_mc_block, ends_array_mc_block, &
1429 weights_cos_tf_t_to_w, tj, tau_tj, e_fermi(2), eps_filter, alpha, &
1430 eps_filter_im_time, eigenval(:, 1, 2), nmo, &
1431 num_integ_points, cut_memory, &
1432 unit_nr, mp2_env, para_env, &
1433 qs_env, do_kpoints_from_gamma, &
1434 index_to_cell_3c, cell_to_index_3c, &
1435 has_mat_p_blocks, do_ri_sos_laplace_mp2, &
1436 dbcsr_time, dbcsr_nflop)
1437
1438 !For RPA, we sum up the P matrices. If no force needed, can clean-up the beta spin one
1439 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1440 DO j = 1, SIZE(mat_p_omega, 2)
1441 DO i = 1, SIZE(mat_p_omega, 1)
1442 CALL dbcsr_add(mat_p_omega(i, j, 1)%matrix, mat_p_omega(i, j, 2)%matrix, 1.0_dp, 1.0_dp)
1443 IF (.NOT. calc_forces) CALL dbcsr_clear(mat_p_omega(i, j, 2)%matrix)
1444 END DO
1445 END DO
1446 END IF
1447 END IF ! my_open_shell
1448
1449 END IF ! do im time
1450
1451 IF (mp2_env%ri_rpa%sigma_param /= sigma_none) THEN
1452 CALL rpa_sigma_create(rpa_sigma, mp2_env%ri_rpa%sigma_param, fm_mat_q(1), unit_nr, para_env)
1453 END IF
1454
1455 DO jquad = 1, num_integ_points
1456 IF (modulo(jquad, num_integ_group) /= color_rpa_group) cycle
1457
1458 CALL timeset(routinen//"_RPA_matrix_operations", handle3)
1459
1460 IF (do_ri_sos_laplace_mp2) THEN
1461 omega = tau_tj(jquad)
1462 ELSE
1463 IF (do_minimax_quad) THEN
1464 omega = tj(jquad)
1465 ELSE
1466 omega = a_scaling/tan(tj(jquad))
1467 END IF
1468 END IF ! do_ri_sos_laplace_mp2
1469
1470 IF (do_im_time) THEN
1471 ! in case we do imag time, we already calculated fm_mat_Q by a Fourier transform from im. time
1472
1473 IF (.NOT. (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma)) THEN
1474
1475 DO ispin = 1, SIZE(mat_p_omega, 3)
1476 CALL contract_p_omega_with_mat_l(mat_p_omega(jquad, 1, ispin)%matrix, mat_l%matrix, mat_work, &
1477 eps_filter_im_time, fm_mat_work, dimen_ri, dimen_ri_red, &
1478 fm_mat_minv_l_kpoints(1, 1), fm_mat_q(ispin))
1479 END DO
1480 END IF
1481
1482 ELSE
1483 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3, A, 1X, I3, 1X, A, 1X, I3)") &
1484 "INTEG_INFO| Started with Integration point", jquad, "of", num_integ_points
1485
1486 IF (first_cycle .AND. count_ev_sc_gw > 1) THEN
1487 IF (iter_sc_gw0 == 1) THEN
1488 DO ispin = 1, nspins
1489 CALL remove_scaling_factor_rpa(fm_mat_s(ispin), virtual(ispin), &
1490 eigenval_last(:, 1, ispin), homo(ispin), omega_old)
1491 END DO
1492 ELSE
1493 DO ispin = 1, nspins
1494 CALL remove_scaling_factor_rpa(fm_mat_s(ispin), virtual(ispin), &
1495 eigenval_scf(:, 1, ispin), homo(ispin), omega_old)
1496 END DO
1497 END IF
1498 END IF
1499
1500 IF (iter_sc_gw0 > 1) THEN
1501 DO ispin = 1, nspins
1502 CALL calc_mat_q(fm_mat_s(ispin), do_ri_sos_laplace_mp2, first_cycle, virtual(ispin), &
1503 eigenval_scf(:, 1, ispin), homo(ispin), omega, omega_old, jquad, mm_style, &
1504 dimen_ri_red, dimen_ia(ispin), alpha, fm_mat_q(ispin), &
1505 fm_mat_q_gemm(ispin), do_bse, fm_mat_q_static_bse_gemm, dgemm_counter, &
1506 num_integ_points, count_ev_sc_gw)
1507 END DO
1508
1509 ! For SOS-MP2 we need both matrices separately
1510 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1511 DO ispin = 2, nspins
1512 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))
1513 END DO
1514 END IF
1515 ELSE
1516 DO ispin = 1, nspins
1517 CALL calc_mat_q(fm_mat_s(ispin), do_ri_sos_laplace_mp2, first_cycle, virtual(ispin), &
1518 eigenval(:, 1, ispin), homo(ispin), omega, omega_old, jquad, mm_style, &
1519 dimen_ri_red, dimen_ia(ispin), alpha, fm_mat_q(ispin), &
1520 fm_mat_q_gemm(ispin), do_bse, fm_mat_q_static_bse_gemm, dgemm_counter, &
1521 num_integ_points, count_ev_sc_gw)
1522 END DO
1523 ! For open-shell BSE: the static screened-Coulomb polarizability is the
1524 ! sum over both spin channels. calc_mat_Q overwrites fm_mat_Q_static_bse_gemm
1525 ! per spin, so rebuild it here as the explicit spin sum at omega=0.
1526 IF (do_bse .AND. nspins > 1 .AND. jquad == num_integ_points .AND. &
1527 count_ev_sc_gw == 1) THEN
1528 CALL cp_fm_set_all(fm_mat_q_static_bse_gemm, 0.0_dp)
1529 DO ispin = 1, nspins
1530 CALL cp_fm_scale_and_add(1.0_dp, fm_mat_q_static_bse_gemm, &
1531 1.0_dp, fm_mat_q_gemm(ispin))
1532 END DO
1533 END IF
1534
1535 ! For SOS-MP2 we need both matrices separately
1536 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1537 DO ispin = 2, nspins
1538 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))
1539 END DO
1540 END IF
1541
1542 END IF
1543
1544 END IF ! im time
1545
1546 ! Calculate RPA exchange energy correction
1547 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) THEN
1548 e_exchange_corr = 0.0_dp
1549 CALL exchange_work%compute(fm_mat_q(1), eigenval(:, 1, :), fm_mat_s, omega, e_exchange_corr, mp2_env)
1550
1551 ! Evaluate the final exchange energy correction
1552 e_exchange = e_exchange + e_exchange_corr*wj(jquad)
1553 END IF
1554
1555 ! for developing Sigma functional closed and open shell are taken cared for
1556 IF (mp2_env%ri_rpa%sigma_param /= sigma_none) THEN
1557 CALL rpa_sigma_matrix_spectral(rpa_sigma, fm_mat_q(1), wj(jquad), para_env_rpa)
1558 END IF
1559
1560 IF (do_ri_sos_laplace_mp2) THEN
1561
1562 CALL sos_mp2_postprocessing(fm_mat_q, erpa, tau_wj(jquad))
1563
1564 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_matrix_operations(mp2_env, rpa_grad, do_ri_sos_laplace_mp2, &
1565 fm_mat_q, fm_mat_q_gemm, dgemm_counter, fm_mat_s, omega, homo, virtual, &
1566 eigenval(:, 1, :), tau_wj(jquad), unit_nr)
1567 ELSE
1568 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_copy_q(fm_mat_q(1), rpa_grad)
1569
1570 CALL q_trace_and_add_unit_matrix(dimen_ri_red, trace_qomega, fm_mat_q(1))
1571
1572 IF (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma) THEN
1573 CALL invert_eps_compute_w_and_erpa_kp(dimen_ri, num_integ_points, jquad, nkp, count_ev_sc_gw, para_env, &
1574 erpa, tau_tj, tj, wj, weights_cos_tf_w_to_t, &
1575 wkp_w, do_gw_im_time, do_ri_sigma_x, do_kpoints_from_gamma, &
1576 cfm_mat_q, ikp_local, &
1577 mat_p_omega(:, :, 1), mat_p_omega_kp, qs_env, eps_filter_im_time, unit_nr, &
1578 kpoints, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, &
1579 fm_mat_w, fm_mat_ri_global_work, mat_minvvminv, &
1580 fm_matrix_minv, fm_matrix_minv_vtrunc_minv)
1581 ELSE
1582 CALL compute_erpa_by_freq_int(dimen_ri_red, trace_qomega, fm_mat_q(1), para_env_rpa, erpa, wj(jquad))
1583 END IF
1584
1585 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_matrix_operations(mp2_env, rpa_grad, do_ri_sos_laplace_mp2, &
1586 fm_mat_q, fm_mat_q_gemm, dgemm_counter, fm_mat_s, omega, homo, virtual, &
1587 eigenval(:, 1, :), wj(jquad), unit_nr)
1588 END IF ! do_ri_sos_laplace_mp2
1589
1590 ! save omega and reset the first_cycle flag
1591 first_cycle = .false.
1592 omega_old = omega
1593
1594 CALL timestop(handle3)
1595
1596 IF (my_do_gw) THEN
1597
1598 CALL get_fermi_level_offset(fermi_level_offset, fermi_level_offset_input, eigenval(:, 1, :), homo)
1599
1600 ! do_im_time = TRUE means low-scaling calculation
1601 IF (do_im_time) THEN
1602 ! only for molecules
1603 IF (.NOT. (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma)) THEN
1604 CALL compute_w_cubic_gw(fm_mat_w, fm_mat_q(1), fm_mat_work, dimen_ri, fm_mat_minv_l_kpoints, num_integ_points, &
1605 tj, tau_tj, weights_cos_tf_w_to_t, jquad, omega)
1606 END IF
1607 ELSE
1608 CALL compute_gw_self_energy(vec_sigma_c_gw, dimen_nm_gw, dimen_ri_red, gw_corr_lev_occ, &
1609 gw_corr_lev_virt, homo, jquad, nmo, num_fit_points, &
1610 do_im_time, do_periodic, first_cycle_periodic_correction, &
1611 fermi_level_offset, &
1612 omega, eigenval(:, 1, :), delta_corr, vec_omega_fit_gw, vec_w_gw, wj, &
1613 fm_mat_q(1), fm_mat_r_gw, fm_mat_s_gw, &
1614 fm_mat_s_gw_work, mo_coeff(1), para_env, &
1615 para_env_rpa, matrix_berry_im_mo_mo, matrix_berry_re_mo_mo, &
1616 kpoints, qs_env, mp2_env)
1617 END IF
1618 END IF
1619
1620 IF (unit_nr > 0) CALL m_flush(unit_nr)
1621 CALL para_env_rpa%sync() ! sync to see output
1622
1623 END DO ! jquad
1624
1625 IF (mp2_env%ri_rpa%sigma_param /= sigma_none) THEN
1626 CALL finalize_rpa_sigma(rpa_sigma, unit_nr, mp2_env%ri_rpa%e_sigma_corr, para_env, do_minimax_quad)
1627 IF (do_minimax_quad) mp2_env%ri_rpa%e_sigma_corr = mp2_env%ri_rpa%e_sigma_corr/2.0_dp
1628 CALL para_env%sum(mp2_env%ri_rpa%e_sigma_corr)
1629 END IF
1630
1631 CALL para_env%sum(erpa)
1632
1633 IF (.NOT. (do_ri_sos_laplace_mp2)) THEN
1634 erpa = erpa/(pi*2.0_dp)
1635 IF (do_minimax_quad) erpa = erpa/2.0_dp
1636 END IF
1637
1638 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) THEN
1639 CALL para_env%sum(e_exchange)
1640 e_exchange = e_exchange/(pi*2.0_dp)
1641 IF (do_minimax_quad) e_exchange = e_exchange/2.0_dp
1642 mp2_env%ri_rpa%ener_exchange = e_exchange
1643 END IF
1644
1645 IF (calc_forces .AND. do_ri_sos_laplace_mp2 .AND. do_im_time) THEN
1646 IF (my_open_shell) THEN
1647 pspin = 1
1648 qspin = 2
1649 CALL calc_laplace_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1650 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), fm_scaled_dm_occ_tau, &
1651 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
1652 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1653 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1654 ends_array_mc_block, num_integ_points, nmo, eigenval(:, 1, :), &
1655 tau_tj, tau_wj, cut_memory, pspin, qspin, my_open_shell, &
1656 unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
1657 pspin = 2
1658 qspin = 1
1659 CALL calc_laplace_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1660 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), fm_scaled_dm_occ_tau, &
1661 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
1662 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1663 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1664 ends_array_mc_block, num_integ_points, nmo, eigenval(:, 1, :), &
1665 tau_tj, tau_wj, cut_memory, pspin, qspin, my_open_shell, &
1666 unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
1667
1668 ELSE
1669 pspin = 1
1670 qspin = 1
1671 CALL calc_laplace_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1672 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), fm_scaled_dm_occ_tau, &
1673 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
1674 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1675 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1676 ends_array_mc_block, num_integ_points, nmo, eigenval(:, 1, :), &
1677 tau_tj, tau_wj, cut_memory, pspin, qspin, my_open_shell, &
1678 unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
1679 END IF
1680 CALL calc_post_loop_forces(force_data, unit_nr, qs_env)
1681 END IF !laplace SOS-MP2
1682
1683 IF (calc_forces .AND. do_im_time .AND. .NOT. do_ri_sos_laplace_mp2) THEN
1684 DO ispin = 1, nspins
1685 CALL calc_rpa_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1686 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), fm_scaled_dm_occ_tau, &
1687 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
1688 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1689 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1690 ends_array_mc_block, num_integ_points, nmo, eigenval(:, 1, :), &
1691 e_fermi(ispin), weights_cos_tf_t_to_w, weights_cos_tf_w_to_t, tj, &
1692 wj, tau_tj, cut_memory, ispin, my_open_shell, unit_nr, dbcsr_time, &
1693 dbcsr_nflop, mp2_env, qs_env)
1694 END DO
1695 CALL calc_post_loop_forces(force_data, unit_nr, qs_env)
1696 END IF
1697
1698 IF (do_im_time) THEN
1699
1700 my_flop_rate = real(dbcsr_nflop, dp)/(1.0e09_dp*dbcsr_time)
1701 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(/T3,A,T73,ES8.2)") &
1702 "PERFORMANCE| DBCSR total number of flops:", real(dbcsr_nflop*para_env%num_pe, dp)
1703 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,F15.2)") &
1704 "PERFORMANCE| DBCSR total execution time:", dbcsr_time
1705 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,F15.2)") &
1706 "PERFORMANCE| DBCSR flop rate (Gflops / MPI rank):", my_flop_rate
1707
1708 ELSE
1709
1710 CALL dgemm_counter_write(dgemm_counter, para_env)
1711
1712 END IF
1713
1714 ! GW: for low-scaling calculation: Compute self-energy Sigma(i*tau), Sigma(i*omega)
1715 ! for low-scaling and ordinary-scaling: analytic continuation from Sigma(iw) -> Sigma(w)
1716 ! and correction of quasiparticle energies e_n^GW
1717 IF (my_do_gw) THEN
1718
1719 CALL compute_qp_energies(vec_sigma_c_gw, count_ev_sc_gw, gw_corr_lev_occ, &
1720 gw_corr_lev_tot, gw_corr_lev_virt, homo, &
1721 nmo, num_fit_points, num_integ_points, &
1722 unit_nr, do_apply_ic_corr_to_gw, do_im_time, &
1723 do_periodic, do_ri_sigma_x, first_cycle_periodic_correction, &
1724 e_fermi, eps_filter, fermi_level_offset, &
1725 delta_corr, eigenval, &
1726 eigenval_last, eigenval_scf, iter_sc_gw0, exit_ev_gw, tau_tj, tj, &
1727 vec_omega_fit_gw, vec_sigma_x_gw, mp2_env%ri_g0w0%ic_corr_list, &
1728 weights_cos_tf_t_to_w, weights_sin_tf_t_to_w, &
1729 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, fm_mo_coeff_occ, &
1730 fm_mo_coeff_virt, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, &
1731 mo_coeff(1), fm_mat_w, para_env, para_env_rpa, mat_dm, mat_minvvminv, &
1732 t_3c_o, t_3c_m, t_3c_overl_int_ao_mo, t_3c_o_compressed, t_3c_o_mo_compressed, &
1733 t_3c_o_ind, t_3c_o_mo_ind, &
1734 t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, &
1735 matrix_berry_im_mo_mo, matrix_berry_re_mo_mo, mat_w, matrix_s, &
1736 kpoints, mp2_env, qs_env, nkp_self_energy, do_kpoints_cubic_rpa, &
1737 starts_array_mc, ends_array_mc)
1738
1739 ! if HOMO-LUMO gap differs by less than mp2_env%ri_g0w0%eps_ev_sc_iter, exit ev sc GW loop
1740 IF (exit_ev_gw) EXIT
1741
1742 END IF ! my_do_gw if
1743
1744 END DO ! evGW loop
1745
1746 IF (do_ic_model) THEN
1747
1748 IF (my_open_shell) THEN
1749
1750 CALL calculate_ic_correction(eigenval(:, 1, 1), mat_minvvminv%matrix, &
1751 t_3c_overl_nnp_ic(1), t_3c_overl_nnp_ic_reflected(1), &
1752 gw_corr_lev_tot, &
1753 gw_corr_lev_occ(1), gw_corr_lev_virt(1), homo(1), unit_nr, &
1754 print_ic_values, para_env, do_alpha=.true.)
1755
1756 CALL calculate_ic_correction(eigenval(:, 1, 2), mat_minvvminv%matrix, &
1757 t_3c_overl_nnp_ic(2), t_3c_overl_nnp_ic_reflected(2), &
1758 gw_corr_lev_tot, &
1759 gw_corr_lev_occ(2), gw_corr_lev_virt(2), homo(2), unit_nr, &
1760 print_ic_values, para_env, do_beta=.true.)
1761
1762 ELSE
1763
1764 CALL calculate_ic_correction(eigenval(:, 1, 1), mat_minvvminv%matrix, &
1765 t_3c_overl_nnp_ic(1), t_3c_overl_nnp_ic_reflected(1), &
1766 gw_corr_lev_tot, &
1767 gw_corr_lev_occ(1), gw_corr_lev_virt(1), homo(1), unit_nr, &
1768 print_ic_values, para_env)
1769
1770 END IF
1771
1772 END IF
1773
1774 ! postprocessing after GW for Bethe-Salpeter
1775 IF (do_bse) THEN
1776 ! Check used GW flavor; in Case of evGW we use W0 for BSE
1777 ! Use environment variable, since local iter_evGW is overwritten if evGW0 is invoked
1778 IF (mp2_env%ri_g0w0%iter_evGW > 1) THEN
1779 IF (unit_nr > 0) THEN
1780 CALL cp_warn(__location__, &
1781 "BSE@evGW applies W0, i.e. screening with DFT energies to the BSE!")
1782 END IF
1783 END IF
1784 ! Create a per-spin copy of fm_mat_S for usage in BSE
1785 ALLOCATE (fm_mat_s_ia_bse(nspins))
1786 DO ispin = 1, nspins
1787 CALL cp_fm_create(fm_mat_s_ia_bse(ispin), fm_mat_s(ispin)%matrix_struct)
1788 CALL cp_fm_to_fm(fm_mat_s(ispin), fm_mat_s_ia_bse(ispin))
1789 ! Remove energy/frequency factor from 3c-Integral for BSE
1790 IF (iter_sc_gw0 == 1) THEN
1791 CALL remove_scaling_factor_rpa(fm_mat_s_ia_bse(ispin), virtual(ispin), &
1792 eigenval_last(:, 1, ispin), homo(ispin), omega)
1793 ELSE
1794 CALL remove_scaling_factor_rpa(fm_mat_s_ia_bse(ispin), virtual(ispin), &
1795 eigenval_scf(:, 1, ispin), homo(ispin), omega)
1796 END IF
1797 END DO
1798 ! Main routine for all BSE postprocessing
1799 CALL start_bse_calculation(fm_mat_s_ia_bse, fm_mat_s_ij_bse, fm_mat_s_ab_bse, &
1800 fm_mat_q_static_bse_gemm, &
1801 eigenval, eigenval_scf, &
1802 homo, virtual, dimen_ri, dimen_ri_red, bse_lev_virt, &
1803 gd_array, color_sub, mp2_env, qs_env, mo_coeff, unit_nr)
1804 ! Release per-spin BSE-copy of fm_mat_S
1805 DO ispin = 1, nspins
1806 CALL cp_fm_release(fm_mat_s_ia_bse(ispin))
1807 END DO
1808 DEALLOCATE (fm_mat_s_ia_bse)
1809 END IF
1810
1811 IF (my_do_gw) THEN
1812 CALL deallocate_matrices_gw(fm_mat_s_gw_work, vec_w_gw, vec_sigma_c_gw, vec_omega_fit_gw, &
1813 mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw, &
1814 eigenval_last, eigenval_scf, do_periodic, matrix_berry_re_mo_mo, matrix_berry_im_mo_mo, &
1815 kpoints, vec_sigma_x_gw,.NOT. do_im_time)
1816 END IF
1817
1818 IF (do_im_time) THEN
1819
1820 CALL dealloc_im_time(fm_mo_coeff_occ, fm_mo_coeff_virt, &
1821 fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, index_to_cell_3c, &
1822 cell_to_index_3c, do_ic_model, &
1823 do_kpoints_cubic_rpa, do_kpoints_from_gamma, do_ri_sigma_x, &
1824 has_mat_p_blocks, &
1825 wkp_w, cfm_mat_q, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, &
1826 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, fm_mat_ri_global_work, fm_mat_work, &
1827 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, mat_dm, mat_l, &
1828 mat_minvvminv, mat_p_omega, mat_p_omega_kp, &
1829 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, mat_work, qs_env)
1830
1831 IF (my_do_gw) THEN
1832 CALL deallocate_matrices_gw_im_time(weights_cos_tf_w_to_t, weights_sin_tf_t_to_w, do_ic_model, &
1833 do_kpoints_cubic_rpa, fm_mat_w, &
1834 t_3c_overl_int_ao_mo, t_3c_o_mo_compressed, t_3c_o_mo_ind, &
1835 t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, &
1836 t_3c_overl_nnp_ic, t_3c_overl_nnp_ic_reflected, &
1837 mat_w, qs_env)
1838 END IF
1839
1840 END IF
1841
1842 IF (.NOT. do_im_time .AND. .NOT. do_ri_sos_laplace_mp2) CALL exchange_work%release()
1843
1844 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1845 DEALLOCATE (tj)
1846 DEALLOCATE (wj)
1847 DEALLOCATE (trace_qomega)
1848 END IF
1849
1850 IF (do_im_time .OR. do_ri_sos_laplace_mp2) THEN
1851 DEALLOCATE (tau_tj)
1852 DEALLOCATE (tau_wj)
1853 END IF
1854
1855 IF (do_im_time .AND. calc_forces) THEN
1856 CALL im_time_force_release(force_data)
1857 END IF
1858
1859 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_finalize(rpa_grad, mp2_env, para_env_sub, para_env, &
1860 qs_env, gd_array, color_sub, do_ri_sos_laplace_mp2, &
1861 homo, virtual)
1862
1863 CALL timestop(handle)
1864
1865 END SUBROUTINE rpa_num_int
1866
1867END 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:90
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_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:1110
input_constants::sigma_none
integer, parameter, public sigma_none
Definition input_constants.F:1378
input_constants::rpa_exchange_sosex
integer, parameter, public rpa_exchange_sosex
Definition input_constants.F:1110
input_constants::wfc_mm_style_gemm
integer, parameter, public wfc_mm_style_gemm
Definition input_constants.F:1099
input_constants::rpa_exchange_axk
integer, parameter, public rpa_exchange_axk
Definition input_constants.F:1110
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
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:23
message_passing::mp_para_env_release
subroutine, public mp_para_env_release(para_env)
releases the para object (to be called when you don't want anymore the shared copy of this object)
Definition message_passing.F:2014
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_grids
Routines to calculate frequency and time grids (integration points and weights) for correlation metho...
Definition mp2_grids.F:14
mp2_grids::get_minimax_grid
subroutine, public get_minimax_grid(para_env, unit_nr, homo, eigenval, num_integ_points, do_im_time, do_ri_sos_laplace_mp2, do_print, tau_tj, tau_wj, qs_env, do_gw_im_time, do_kpoints_cubic_rpa, e_fermi, tj, wj, weights_cos_tf_t_to_w, weights_cos_tf_w_to_t, weights_sin_tf_t_to_w, regularization)
...
Definition mp2_grids.F:76
mp2_grids::get_clenshaw_grid
subroutine, public get_clenshaw_grid(para_env, para_env_rpa, unit_nr, homo, virtual, eigenval, num_integ_points, num_integ_group, color_rpa_group, fm_mat_s, my_do_gw, ext_scaling, a_scaling, tj, wj)
...
Definition mp2_grids.F:310
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, 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:533
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, num_integ_points, jquad, nkp, count_ev_sc_gw, para_env, erpa, tau_tj, tj, wj, weights_cos_tf_w_to_t, 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:135
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:1426
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:615
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, num_integ_points, 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, a_scaling, eigenval, tj, 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, wj, 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:809
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:913
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:204
rpa_gw::deallocate_matrices_gw_im_time
subroutine, public deallocate_matrices_gw_im_time(weights_cos_tf_w_to_t, weights_sin_tf_t_to_w, 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:690
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, num_integ_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, tau_tj, tj, vec_omega_fit_gw, vec_sigma_x_gw, ic_corr_list, weights_cos_tf_t_to_w, weights_sin_tf_t_to_w, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, fm_mo_coeff_occ, fm_mo_coeff_virt, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, 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:1234
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, num_integ_points, tj, tau_tj, weights_cos_tf_w_to_t, jquad, omega)
...
Definition rpa_gw.F:955
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_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, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, num_integ_points, nmo, eigenval, tau_tj, tau_wj, 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:667
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:2217
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, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, num_integ_points, nmo, eigenval, e_fermi, weights_cos_tf_t_to_w, weights_cos_tf_w_to_t, tj, wj, tau_tj, 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:1218
rpa_im_time_force_methods::keep_initial_quad
subroutine, public keep_initial_quad(tj, wj, tau_tj, tau_wj, weights_cos_tf_t_to_w, weights_cos_tf_w_to_t, do_laplace, do_im_time, num_integ_points, unit_nr, qs_env)
Overwrites the "optimal" Laplace quadrature with that of the first step.
Definition rpa_im_time_force_methods.F:3914
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:188
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:616
rpa_im_time::compute_mat_p_omega
subroutine, public compute_mat_p_omega(mat_p_omega, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, 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, weights_cos_tf_t_to_w, tj, tau_tj, e_fermi, eps_filter, alpha, eps_filter_im_time, eigenval, nmo, num_integ_points, 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:139
rpa_main
Routines to calculate RI-RPA energy.
Definition rpa_main.F:17
rpa_main::rpa_ri_compute_en
subroutine, public rpa_ri_compute_en(qs_env, erpa, mp2_env, bib_c, bib_c_gw, bib_c_bse_ij, bib_c_bse_ab, para_env, para_env_sub, color_sub, gd_array, gd_b_virtual, gd_b_all, gd_b_occ_bse, gd_b_virt_bse, mo_coeff, fm_matrix_pq, fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, fm_matrix_minv, fm_matrix_minv_vtrunc_minv, kpoints, eigenval, nmo, homo, dimen_ri, dimen_ri_red, gw_corr_lev_occ, gw_corr_lev_virt, bse_lev_virt, unit_nr, do_ri_sos_laplace_mp2, my_do_gw, do_im_time, do_bse, matrix_s, mat_munu, mat_p_global, t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, calc_forces)
...
Definition rpa_main.F:190
rpa_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::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:929
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, fm_mo_coeff_occ, fm_mo_coeff_virt, 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, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, 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, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, homo, nmo)
...
Definition rpa_util.F:147
rpa_util::dealloc_im_time
subroutine, public dealloc_im_time(fm_mo_coeff_occ, fm_mo_coeff_virt, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, 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, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, 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:1116
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:878
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:661
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:1266
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:711
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
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:175
message_passing::mp_comm_type
Definition message_passing.F:158
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
mp2_types::mp2_type
Definition mp2_types.F:345
mp2_types::three_dim_real_array
Definition mp2_types.F:87
mp2_types::two_dim_int_array
Definition mp2_types.F:75
mp2_types::two_dim_real_array
Definition mp2_types.F:83
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
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