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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
196 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
197 INTENT(INOUT) :: bib_c_bse_ij, bib_c_bse_ab
198 TYPE(mp_para_env_type), POINTER :: para_env, para_env_sub
199 INTEGER, INTENT(INOUT) :: color_sub
200 TYPE(group_dist_d1_type), INTENT(INOUT) :: gd_array
201 TYPE(group_dist_d1_type), DIMENSION(:), &
202 INTENT(INOUT) :: gd_b_virtual
203 TYPE(group_dist_d1_type), INTENT(INOUT) :: gd_b_all, gd_b_occ_bse, gd_b_virt_bse
204 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_coeff
205 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_pq
206 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, &
207 fm_matrix_minv_l_kpoints, &
208 fm_matrix_minv, &
209 fm_matrix_minv_vtrunc_minv
210 TYPE(kpoint_type), POINTER :: kpoints
211 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
212 INTENT(INOUT) :: eigenval
213 INTEGER, INTENT(IN) :: nmo
214 INTEGER, DIMENSION(:), INTENT(IN) :: homo
215 INTEGER, INTENT(IN) :: dimen_ri, dimen_ri_red
216 INTEGER, DIMENSION(:), INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt
217 INTEGER, INTENT(IN) :: bse_lev_virt, unit_nr
218 LOGICAL, INTENT(IN) :: do_ri_sos_laplace_mp2, my_do_gw, &
219 do_im_time, do_bse
220 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
221 TYPE(dbcsr_p_type), INTENT(IN) :: mat_munu
222 TYPE(dbcsr_p_type), INTENT(INOUT) :: mat_p_global
223 TYPE(dbt_type) :: t_3c_m
224 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_o
225 TYPE(hfx_compression_type), ALLOCATABLE, &
226 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_compressed
227 TYPE(block_ind_type), ALLOCATABLE, &
228 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_ind
229 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(IN) :: starts_array_mc, ends_array_mc, &
230 starts_array_mc_block, &
231 ends_array_mc_block
232 LOGICAL, INTENT(IN) :: calc_forces
233
234 CHARACTER(LEN=*), PARAMETER :: routinen = 'rpa_ri_compute_en'
235
236 INTEGER :: best_integ_group_size, best_num_integ_point, color_rpa_group, dimen_homo_square, &
237 dimen_nm_gw, dimen_virt_square, handle, handle2, handle3, ierr, iib, &
238 input_num_integ_groups, integ_group_size, ispin, jjb, min_integ_group_size, &
239 my_ab_comb_bse_end, my_ab_comb_bse_size, my_ab_comb_bse_start, my_group_l_end, &
240 my_group_l_size, my_group_l_start, my_ij_comb_bse_end, my_ij_comb_bse_size, &
241 my_ij_comb_bse_start, my_nm_gw_end, my_nm_gw_size, my_nm_gw_start, ncol_block_mat, &
242 ngroup, nrow_block_mat, nspins, num_integ_group, num_integ_points, pos_integ_group
243 INTEGER(KIND=int_8) :: mem
244 INTEGER, ALLOCATABLE, DIMENSION(:) :: dimen_ia, my_ia_end, my_ia_size, &
245 my_ia_start, virtual
246 LOGICAL :: do_kpoints_from_gamma, do_minimax_quad, &
247 my_open_shell, skip_integ_group_opt
248 REAL(kind=dp) :: allowed_memory, avail_mem, e_range, emax, emin, mem_for_iak, mem_for_qk, &
249 mem_min, mem_per_group, mem_per_rank, mem_per_repl, mem_real
250 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: eigenval_kp
251 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_mat_q, fm_mat_q_gemm, fm_mat_s, &
252 fm_mat_s_gw
253 TYPE(cp_fm_type), DIMENSION(1) :: fm_mat_r_gw, fm_mat_s_ab_bse, &
254 fm_mat_s_ij_bse
255 TYPE(mp_para_env_type), POINTER :: para_env_rpa
256 TYPE(two_dim_real_array), ALLOCATABLE, &
257 DIMENSION(:) :: bib_c_2d, bib_c_2d_gw
258 TYPE(two_dim_real_array), DIMENSION(1) :: bib_c_2d_bse_ab, bib_c_2d_bse_ij
259
260 CALL timeset(routinen, handle)
261
262 CALL cite_reference(delben2013)
263 CALL cite_reference(delben2015)
264
265 IF (mp2_env%ri_rpa%exchange_correction == rpa_exchange_axk) THEN
266 CALL cite_reference(bates2013)
267 ELSE IF (mp2_env%ri_rpa%exchange_correction == rpa_exchange_sosex) THEN
268 CALL cite_reference(freeman1977)
269 CALL cite_reference(gruneis2009)
270 END IF
271 IF (mp2_env%ri_rpa%do_rse) THEN
272 CALL cite_reference(ren2011)
273 CALL cite_reference(ren2013)
274 END IF
275
276 IF (my_do_gw) THEN
277 CALL cite_reference(wilhelm2016a)
278 CALL cite_reference(wilhelm2017)
279 CALL cite_reference(wilhelm2018)
280 END IF
281
282 IF (do_im_time) THEN
283 CALL cite_reference(wilhelm2016b)
284 END IF
285
286 nspins = SIZE(homo)
287 my_open_shell = (nspins == 2)
288 ALLOCATE (virtual(nspins), dimen_ia(nspins), my_ia_end(nspins), my_ia_start(nspins), my_ia_size(nspins))
289 virtual(:) = nmo - homo(:)
290 dimen_ia(:) = virtual(:)*homo(:)
291
292 ALLOCATE (eigenval_kp(nmo, 1, nspins))
293 eigenval_kp(:, 1, :) = eigenval(:, :)
294
295 IF (do_im_time) mp2_env%ri_rpa%minimax_quad = .true.
296 do_minimax_quad = mp2_env%ri_rpa%minimax_quad
297
298 IF (do_ri_sos_laplace_mp2) THEN
299 num_integ_points = mp2_env%ri_laplace%n_quadrature
300 input_num_integ_groups = mp2_env%ri_laplace%num_integ_groups
301
302 ! check the range for the minimax approximation
303 e_range = mp2_env%e_range
304 IF (mp2_env%e_range <= 1.0_dp .OR. mp2_env%e_gap <= 0.0_dp) THEN
305 emin = huge(dp)
306 emax = 0.0_dp
307 DO ispin = 1, nspins
308 IF (homo(ispin) > 0) THEN
309 emin = min(emin, 2.0_dp*(eigenval(homo(ispin) + 1, ispin) - eigenval(homo(ispin), ispin)))
310 emax = max(emax, 2.0_dp*(maxval(eigenval(:, ispin)) - minval(eigenval(:, ispin))))
311 END IF
312 END DO
313 e_range = emax/emin
314 END IF
315 IF (e_range < 2.0_dp) e_range = 2.0_dp
316 ierr = 0
317 CALL check_exp_minimax_range(num_integ_points, e_range, ierr)
318 IF (ierr /= 0) THEN
319 jjb = num_integ_points - 1
320 DO iib = 1, jjb
321 num_integ_points = num_integ_points - 1
322 ierr = 0
323 CALL check_exp_minimax_range(num_integ_points, e_range, ierr)
324 IF (ierr == 0) EXIT
325 END DO
326 END IF
327 cpassert(num_integ_points >= 1)
328 ELSE
329 num_integ_points = mp2_env%ri_rpa%rpa_num_quad_points
330 input_num_integ_groups = mp2_env%ri_rpa%rpa_num_integ_groups
331 IF (my_do_gw .AND. do_minimax_quad) THEN
332 IF (num_integ_points > 34) THEN
333 IF (unit_nr > 0) &
334 CALL cp_warn(__location__, &
335 "The required number of quadrature point exceeds the maximum possible in the "// &
336 "Minimax quadrature scheme. The number of quadrature point has been reset to 30.")
337 num_integ_points = 30
338 END IF
339 ELSE
340 IF (do_minimax_quad .AND. num_integ_points > 20) THEN
341 IF (unit_nr > 0) &
342 CALL cp_warn(__location__, &
343 "The required number of quadrature point exceeds the maximum possible in the "// &
344 "Minimax quadrature scheme. The number of quadrature point has been reset to 20.")
345 num_integ_points = 20
346 END IF
347 END IF
348 END IF
349 allowed_memory = mp2_env%mp2_memory
350
351 CALL get_group_dist(gd_array, color_sub, my_group_l_start, my_group_l_end, my_group_l_size)
352
353 ngroup = para_env%num_pe/para_env_sub%num_pe
354
355 ! for imaginary time or periodic GW or BSE, we use all processors for a single frequency/time point
356 IF (do_im_time .OR. mp2_env%ri_g0w0%do_periodic .OR. do_bse) THEN
357
358 integ_group_size = ngroup
359 best_num_integ_point = num_integ_points
360
361 ELSE
362
363 ! Calculate available memory and create integral group according to that
364 ! mem_for_iaK is the memory needed for storing the 3 centre integrals
365 mem_for_iak = real(sum(dimen_ia), kind=dp)*dimen_ri_red*8.0_dp/(1024_dp**2)
366 mem_for_qk = real(dimen_ri_red, kind=dp)*nspins*dimen_ri_red*8.0_dp/(1024_dp**2)
367
368 CALL m_memory(mem)
369 mem_real = (mem + 1024*1024 - 1)/(1024*1024)
370 CALL para_env%min(mem_real)
371
372 mem_per_rank = 0.0_dp
373
374 ! B_ia_P
375 mem_per_repl = mem_for_iak
376 ! Q (regular and for dgemm)
377 mem_per_repl = mem_per_repl + 2.0_dp*mem_for_qk
378
379 IF (calc_forces) CALL rpa_grad_needed_mem(homo, virtual, dimen_ri_red, mem_per_rank, mem_per_repl, do_ri_sos_laplace_mp2)
380 CALL rpa_exchange_needed_mem(mp2_env, homo, virtual, dimen_ri_red, para_env, mem_per_rank, mem_per_repl)
381
382 mem_min = mem_per_repl/para_env%num_pe + mem_per_rank
383
384 IF (unit_nr > 0) THEN
385 WRITE (unit_nr, '(T3,A,T68,F9.2,A4)') 'RI_INFO| Minimum required memory per MPI process:', mem_min, ' MiB'
386 WRITE (unit_nr, '(T3,A,T68,F9.2,A4)') 'RI_INFO| Available memory per MPI process:', mem_real, ' MiB'
387 END IF
388
389 ! Use only the allowed amount of memory
390 mem_real = min(mem_real, allowed_memory)
391 ! For the memory estimate, we require the amount of required memory per replication group and the available memory
392 mem_real = mem_real - mem_per_rank
393
394 mem_per_group = mem_real*para_env_sub%num_pe
395
396 ! here we try to find the best rpa/laplace group size
397 skip_integ_group_opt = .false.
398
399 ! Check the input number of integration groups
400 IF (input_num_integ_groups > 0) THEN
401 IF (num_integ_points < input_num_integ_groups) THEN
402 IF (mod(ngroup, input_num_integ_groups) == 0) THEN
403 best_integ_group_size = ngroup/input_num_integ_groups
404 best_num_integ_point = (num_integ_points + input_num_integ_groups - 1)/input_num_integ_groups
405 skip_integ_group_opt = .true.
406 ELSE
407 IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Total number of groups not multiple of NUM_INTEG_GROUPS'
408 END IF
409 ELSE
410 IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Too many integration groups for the given number of quadrature points'
411 END IF
412 END IF
413
414 IF (.NOT. skip_integ_group_opt) THEN
415 best_integ_group_size = ngroup
416 best_num_integ_point = num_integ_points
417
418 min_integ_group_size = max(1, ngroup/num_integ_points)
419
420 integ_group_size = min_integ_group_size - 1
421 DO iib = min_integ_group_size + 1, ngroup
422 integ_group_size = integ_group_size + 1
423
424 ! check that the ngroup is a multiple of integ_group_size
425 IF (mod(ngroup, integ_group_size) /= 0) cycle
426
427 ! check for memory
428 avail_mem = integ_group_size*mem_per_group
429 IF (avail_mem < mem_per_repl) cycle
430
431 ! check that the integration groups have the same size
432 num_integ_group = ngroup/integ_group_size
433
434 best_num_integ_point = (num_integ_points + num_integ_group - 1)/num_integ_group
435 best_integ_group_size = integ_group_size
436
437 EXIT
438
439 END DO
440 END IF
441
442 integ_group_size = best_integ_group_size
443
444 END IF
445
446 IF (unit_nr > 0 .AND. .NOT. do_im_time) THEN
447 IF (do_ri_sos_laplace_mp2) THEN
448 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
449 "RI_INFO| Group size for laplace numerical integration:", integ_group_size*para_env_sub%num_pe
450 WRITE (unit=unit_nr, fmt="(T3,A)") &
451 "INTEG_INFO| MINIMAX approximation"
452 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
453 "INTEG_INFO| Number of integration points:", num_integ_points
454 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
455 "INTEG_INFO| Max. number of integration points per Laplace group:", best_num_integ_point
456 ELSE
457 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
458 "RI_INFO| Group size for frequency integration:", integ_group_size*para_env_sub%num_pe
459 IF (do_minimax_quad) THEN
460 WRITE (unit=unit_nr, fmt="(T3,A)") &
461 "INTEG_INFO| MINIMAX quadrature"
462 ELSE
463 WRITE (unit=unit_nr, fmt="(T3,A)") &
464 "INTEG_INFO| Clenshaw-Curtius quadrature"
465 END IF
466 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
467 "INTEG_INFO| Number of integration points:", num_integ_points
468 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
469 "INTEG_INFO| Max. number of integration points per RPA group:", best_num_integ_point
470 END IF
471 CALL m_flush(unit_nr)
472 END IF
473
474 num_integ_group = ngroup/integ_group_size
475
476 pos_integ_group = mod(color_sub, integ_group_size)
477 color_rpa_group = color_sub/integ_group_size
478
479 CALL timeset(routinen//"_reorder", handle2)
480
481 ! not necessary for imaginary time
482
483 ALLOCATE (bib_c_2d(nspins))
484
485 IF (.NOT. do_im_time) THEN
486
487 ! reorder the local data in such a way to help the next stage of matrix creation
488 ! now the data inside the group are divided into a ia x K matrix
489 DO ispin = 1, nspins
490 CALL calculate_bib_c_2d(bib_c_2d(ispin)%array, bib_c(ispin)%array, para_env_sub, dimen_ia(ispin), &
491 homo(ispin), virtual(ispin), gd_b_virtual(ispin), &
492 my_ia_size(ispin), my_ia_start(ispin), my_ia_end(ispin), my_group_l_size)
493
494 DEALLOCATE (bib_c(ispin)%array)
495 CALL release_group_dist(gd_b_virtual(ispin))
496
497 END DO
498
499 ! in the GW case, BIb_C_2D_gw is an nm x K matrix, with n: number of corr GW levels, m=nmo
500 IF (my_do_gw) THEN
501 ALLOCATE (bib_c_2d_gw(nspins))
502
503 CALL timeset(routinen//"_reorder_gw", handle3)
504
505 dimen_nm_gw = nmo*(gw_corr_lev_occ(1) + gw_corr_lev_virt(1))
506
507 ! The same for open shell
508 DO ispin = 1, nspins
509 CALL calculate_bib_c_2d(bib_c_2d_gw(ispin)%array, bib_c_gw(ispin)%array, para_env_sub, dimen_nm_gw, &
510 gw_corr_lev_occ(ispin) + gw_corr_lev_virt(ispin), nmo, gd_b_all, &
511 my_nm_gw_size, my_nm_gw_start, my_nm_gw_end, my_group_l_size)
512 DEALLOCATE (bib_c_gw(ispin)%array)
513 END DO
514
515 CALL release_group_dist(gd_b_all)
516
517 CALL timestop(handle3)
518
519 END IF
520 END IF
521
522 IF (do_bse) THEN
523
524 CALL timeset(routinen//"_reorder_bse1", handle3)
525
526 dimen_homo_square = homo(1)**2
527 ! We do not implement an explicit bse_lev_occ different to homo here, because the small number of occupied levels
528 ! does not critically influence the memory
529 CALL calculate_bib_c_2d(bib_c_2d_bse_ij(1)%array, bib_c_bse_ij, para_env_sub, dimen_homo_square, &
530 homo(1), homo(1), gd_b_occ_bse, &
531 my_ij_comb_bse_size, my_ij_comb_bse_start, my_ij_comb_bse_end, my_group_l_size)
532
533 DEALLOCATE (bib_c_bse_ij)
534 CALL release_group_dist(gd_b_occ_bse)
535
536 CALL timestop(handle3)
537
538 CALL timeset(routinen//"_reorder_bse2", handle3)
539
540 dimen_virt_square = bse_lev_virt**2
541
542 CALL calculate_bib_c_2d(bib_c_2d_bse_ab(1)%array, bib_c_bse_ab, para_env_sub, dimen_virt_square, &
543 bse_lev_virt, bse_lev_virt, gd_b_virt_bse, &
544 my_ab_comb_bse_size, my_ab_comb_bse_start, my_ab_comb_bse_end, my_group_l_size)
545
546 DEALLOCATE (bib_c_bse_ab)
547 CALL release_group_dist(gd_b_virt_bse)
548
549 CALL timestop(handle3)
550
551 END IF
552
553 CALL timestop(handle2)
554
555 IF (num_integ_group > 1) THEN
556 ALLOCATE (para_env_rpa)
557 CALL para_env_rpa%from_split(para_env, color_rpa_group)
558 ELSE
559 para_env_rpa => para_env
560 END IF
561
562 ! now create the matrices needed for the calculation, Q, S and G
563 ! Q and G will have omega dependence
564
565 IF (do_im_time) THEN
566 ALLOCATE (fm_mat_q(nspins), fm_mat_q_gemm(1), fm_mat_s(1))
567 ELSE
568 ALLOCATE (fm_mat_q(nspins), fm_mat_q_gemm(nspins), fm_mat_s(nspins))
569 END IF
570
571 CALL create_integ_mat(bib_c_2d, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
572 dimen_ri_red, dimen_ia, color_rpa_group, &
573 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
574 my_ia_size, my_ia_start, my_ia_end, &
575 my_group_l_size, my_group_l_start, my_group_l_end, &
576 para_env_rpa, fm_mat_s, nrow_block_mat, ncol_block_mat, &
577 dimen_ia_for_block_size=dimen_ia(1), &
578 do_im_time=do_im_time, fm_mat_q_gemm=fm_mat_q_gemm, fm_mat_q=fm_mat_q, qs_env=qs_env)
579
580 DEALLOCATE (bib_c_2d, my_ia_end, my_ia_size, my_ia_start)
581
582 ! for GW, we need other matrix fm_mat_S, always allocate the container to prevent crying compilers
583 ALLOCATE (fm_mat_s_gw(nspins))
584 IF (my_do_gw .AND. .NOT. do_im_time) THEN
585
586 CALL create_integ_mat(bib_c_2d_gw, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
587 dimen_ri_red, [dimen_nm_gw, dimen_nm_gw], color_rpa_group, &
588 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
589 [my_nm_gw_size, my_nm_gw_size], [my_nm_gw_start, my_nm_gw_start], [my_nm_gw_end, my_nm_gw_end], &
590 my_group_l_size, my_group_l_start, my_group_l_end, &
591 para_env_rpa, fm_mat_s_gw, nrow_block_mat, ncol_block_mat, &
592 fm_mat_q(1)%matrix_struct%context, fm_mat_q(1)%matrix_struct%context, &
593 fm_mat_q=fm_mat_r_gw)
594 DEALLOCATE (bib_c_2d_gw)
595
596 END IF
597
598 ! for Bethe-Salpeter, we need other matrix fm_mat_S
599 IF (do_bse) THEN
600 CALL create_integ_mat(bib_c_2d_bse_ij, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
601 dimen_ri_red, [dimen_homo_square], color_rpa_group, &
602 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
603 [my_ij_comb_bse_size], [my_ij_comb_bse_start], [my_ij_comb_bse_end], &
604 my_group_l_size, my_group_l_start, my_group_l_end, &
605 para_env_rpa, fm_mat_s_ij_bse, nrow_block_mat, ncol_block_mat, &
606 fm_mat_q(1)%matrix_struct%context, fm_mat_q(1)%matrix_struct%context)
607
608 CALL create_integ_mat(bib_c_2d_bse_ab, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
609 dimen_ri_red, [dimen_virt_square], color_rpa_group, &
610 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
611 [my_ab_comb_bse_size], [my_ab_comb_bse_start], [my_ab_comb_bse_end], &
612 my_group_l_size, my_group_l_start, my_group_l_end, &
613 para_env_rpa, fm_mat_s_ab_bse, nrow_block_mat, ncol_block_mat, &
614 fm_mat_q(1)%matrix_struct%context, fm_mat_q(1)%matrix_struct%context)
615
616 END IF
617
618 do_kpoints_from_gamma = qs_env%mp2_env%ri_rpa_im_time%do_kpoints_from_Gamma
619 IF (do_kpoints_from_gamma) THEN
620 CALL get_bandstruc_and_k_dependent_mos(qs_env, eigenval_kp)
621 END IF
622
623 ! Now start the RPA calculation
624 ! fm_mo_coeff_occ, fm_mo_coeff_virt will be deallocated here
625 CALL rpa_num_int(qs_env, erpa, mp2_env, para_env, para_env_rpa, para_env_sub, unit_nr, &
626 homo, virtual, dimen_ri, dimen_ri_red, dimen_ia, dimen_nm_gw, &
627 eigenval_kp, num_integ_points, num_integ_group, color_rpa_group, &
628 fm_matrix_pq, fm_mat_s, fm_mat_q_gemm, fm_mat_q, fm_mat_s_gw, fm_mat_r_gw(1), &
629 fm_mat_s_ij_bse(1), fm_mat_s_ab_bse(1), &
630 my_do_gw, do_bse, gw_corr_lev_occ, gw_corr_lev_virt, &
631 bse_lev_virt, &
632 do_minimax_quad, &
633 do_im_time, mo_coeff, &
634 fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, &
635 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, mat_munu, mat_p_global, &
636 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
637 starts_array_mc, ends_array_mc, &
638 starts_array_mc_block, ends_array_mc_block, &
639 matrix_s, do_kpoints_from_gamma, kpoints, gd_array, color_sub, &
640 do_ri_sos_laplace_mp2=do_ri_sos_laplace_mp2, calc_forces=calc_forces)
641
642 CALL release_group_dist(gd_array)
643
644 IF (num_integ_group > 1) CALL mp_para_env_release(para_env_rpa)
645
646 IF (.NOT. do_im_time) THEN
647 CALL cp_fm_release(fm_mat_q_gemm)
648 CALL cp_fm_release(fm_mat_s)
649 END IF
650 CALL cp_fm_release(fm_mat_q)
651
652 IF (my_do_gw .AND. .NOT. do_im_time) THEN
653 CALL cp_fm_release(fm_mat_s_gw)
654 CALL cp_fm_release(fm_mat_r_gw(1))
655 END IF
656
657 IF (do_bse) THEN
658 CALL cp_fm_release(fm_mat_s_ij_bse(1))
659 CALL cp_fm_release(fm_mat_s_ab_bse(1))
660 END IF
661
662 CALL timestop(handle)
663
664 END SUBROUTINE rpa_ri_compute_en
665
666! **************************************************************************************************
667!> \brief reorder the local data in such a way to help the next stage of matrix creation;
668!> now the data inside the group are divided into a ia x K matrix (BIb_C_2D);
669!> Subroutine created to avoid massive double coding
670!> \param BIb_C_2D ...
671!> \param BIb_C ...
672!> \param para_env_sub ...
673!> \param dimen_ia ...
674!> \param homo ...
675!> \param virtual ...
676!> \param gd_B_virtual ...
677!> \param my_ia_size ...
678!> \param my_ia_start ...
679!> \param my_ia_end ...
680!> \param my_group_L_size ...
681!> \author Jan Wilhelm, 03/2015
682! **************************************************************************************************
683 SUBROUTINE calculate_bib_c_2d(BIb_C_2D, BIb_C, para_env_sub, dimen_ia, homo, virtual, &
684 gd_B_virtual, &
685 my_ia_size, my_ia_start, my_ia_end, my_group_L_size)
686
687 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
688 INTENT(OUT) :: bib_c_2d
689 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
690 INTENT(IN) :: bib_c
691 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
692 INTEGER, INTENT(IN) :: dimen_ia, homo, virtual
693 TYPE(group_dist_d1_type), INTENT(INOUT) :: gd_b_virtual
694 INTEGER :: my_ia_size, my_ia_start, my_ia_end, &
695 my_group_l_size
696
697 INTEGER, PARAMETER :: occ_chunk = 128
698
699 INTEGER :: ia_global, iib, itmp(2), jjb, my_b_size, my_b_virtual_start, occ_high, occ_low, &
700 proc_receive, proc_send, proc_shift, rec_b_size, rec_b_virtual_end, rec_b_virtual_start
701 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), TARGET :: bib_c_rec_1d
702 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: bib_c_rec
703
704 itmp = get_limit(dimen_ia, para_env_sub%num_pe, para_env_sub%mepos)
705 my_ia_start = itmp(1)
706 my_ia_end = itmp(2)
707 my_ia_size = my_ia_end - my_ia_start + 1
708
709 CALL get_group_dist(gd_b_virtual, para_env_sub%mepos, sizes=my_b_size, starts=my_b_virtual_start)
710
711 ! reorder data
712 ALLOCATE (bib_c_2d(my_group_l_size, my_ia_size))
713
714!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(jjB,ia_global) &
715!$OMP SHARED(homo,my_B_size,virtual,my_B_virtual_start,my_ia_start,my_ia_end,BIb_C,BIb_C_2D,&
716!$OMP my_group_L_size)
717 DO iib = 1, homo
718 DO jjb = 1, my_b_size
719 ia_global = (iib - 1)*virtual + my_b_virtual_start + jjb - 1
720 IF (ia_global >= my_ia_start .AND. ia_global <= my_ia_end) THEN
721 bib_c_2d(1:my_group_l_size, ia_global - my_ia_start + 1) = bib_c(1:my_group_l_size, jjb, iib)
722 END IF
723 END DO
724 END DO
725
726 IF (para_env_sub%num_pe > 1) THEN
727 ALLOCATE (bib_c_rec_1d(int(my_group_l_size, int_8)*maxsize(gd_b_virtual)*min(homo, occ_chunk)))
728 DO proc_shift = 1, para_env_sub%num_pe - 1
729 proc_send = modulo(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
730 proc_receive = modulo(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
731
732 CALL get_group_dist(gd_b_virtual, proc_receive, rec_b_virtual_start, rec_b_virtual_end, rec_b_size)
733
734 ! do this in chunks to avoid high memory overhead
735 DO occ_low = 1, homo, occ_chunk
736 occ_high = min(homo, occ_low + occ_chunk - 1)
737 bib_c_rec(1:my_group_l_size, 1:rec_b_size, 1:occ_high - occ_low + 1) => &
738 bib_c_rec_1d(1:int(my_group_l_size, int_8)*rec_b_size*(occ_high - occ_low + 1))
739 CALL para_env_sub%sendrecv(bib_c(:, :, occ_low:occ_high), proc_send, &
740 bib_c_rec(:, :, 1:occ_high - occ_low + 1), proc_receive)
741!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(jjB,ia_global) &
742!$OMP SHARED(occ_low,occ_high,rec_B_size,virtual,rec_B_virtual_start,my_ia_start,my_ia_end,BIb_C_rec,BIb_C_2D,&
743!$OMP my_group_L_size)
744 DO iib = occ_low, occ_high
745 DO jjb = 1, rec_b_size
746 ia_global = (iib - 1)*virtual + rec_b_virtual_start + jjb - 1
747 IF (ia_global >= my_ia_start .AND. ia_global <= my_ia_end) THEN
748 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)
749 END IF
750 END DO
751 END DO
752 END DO
753
754 END DO
755 DEALLOCATE (bib_c_rec_1d)
756 END IF
757
758 END SUBROUTINE calculate_bib_c_2d
759
760! **************************************************************************************************
761!> \brief ...
762!> \param BIb_C_2D ...
763!> \param para_env ...
764!> \param para_env_sub ...
765!> \param color_sub ...
766!> \param ngroup ...
767!> \param integ_group_size ...
768!> \param dimen_RI ...
769!> \param dimen_ia ...
770!> \param color_rpa_group ...
771!> \param ext_row_block_size ...
772!> \param ext_col_block_size ...
773!> \param unit_nr ...
774!> \param my_ia_size ...
775!> \param my_ia_start ...
776!> \param my_ia_end ...
777!> \param my_group_L_size ...
778!> \param my_group_L_start ...
779!> \param my_group_L_end ...
780!> \param para_env_RPA ...
781!> \param fm_mat_S ...
782!> \param nrow_block_mat ...
783!> \param ncol_block_mat ...
784!> \param blacs_env_ext ...
785!> \param blacs_env_ext_S ...
786!> \param dimen_ia_for_block_size ...
787!> \param do_im_time ...
788!> \param fm_mat_Q_gemm ...
789!> \param fm_mat_Q ...
790!> \param qs_env ...
791! **************************************************************************************************
792 SUBROUTINE create_integ_mat(BIb_C_2D, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
793 dimen_RI, dimen_ia, color_rpa_group, &
794 ext_row_block_size, ext_col_block_size, unit_nr, &
795 my_ia_size, my_ia_start, my_ia_end, &
796 my_group_L_size, my_group_L_start, my_group_L_end, &
797 para_env_RPA, fm_mat_S, nrow_block_mat, ncol_block_mat, &
798 blacs_env_ext, blacs_env_ext_S, dimen_ia_for_block_size, &
799 do_im_time, fm_mat_Q_gemm, fm_mat_Q, qs_env)
800
801 TYPE(two_dim_real_array), DIMENSION(:), &
802 INTENT(INOUT) :: bib_c_2d
803 TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_sub
804 INTEGER, INTENT(IN) :: color_sub, ngroup, integ_group_size, &
805 dimen_ri
806 INTEGER, DIMENSION(:), INTENT(IN) :: dimen_ia
807 INTEGER, INTENT(IN) :: color_rpa_group, ext_row_block_size, &
808 ext_col_block_size, unit_nr
809 INTEGER, DIMENSION(:), INTENT(IN) :: my_ia_size, my_ia_start, my_ia_end
810 INTEGER, INTENT(IN) :: my_group_l_size, my_group_l_start, &
811 my_group_l_end
812 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env_rpa
813 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: fm_mat_s
814 INTEGER, INTENT(INOUT) :: nrow_block_mat, ncol_block_mat
815 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env_ext, blacs_env_ext_s
816 INTEGER, INTENT(IN), OPTIONAL :: dimen_ia_for_block_size
817 LOGICAL, INTENT(IN), OPTIONAL :: do_im_time
818 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL :: fm_mat_q_gemm, fm_mat_q
819 TYPE(qs_environment_type), INTENT(IN), OPTIONAL, &
820 POINTER :: qs_env
821
822 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_integ_mat'
823
824 INTEGER :: col_row_proc_ratio, grid_2d(2), handle, &
825 iproc, iproc_col, iproc_row, ispin, &
826 mepos_in_rpa_group
827 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: group_grid_2_mepos
828 LOGICAL :: my_blacs_ext, my_blacs_s_ext, &
829 my_do_im_time
830 TYPE(cp_blacs_env_type), POINTER :: blacs_env, blacs_env_q
831 TYPE(cp_fm_struct_type), POINTER :: fm_struct
832 TYPE(group_dist_d1_type) :: gd_ia, gd_l
833
834 CALL timeset(routinen, handle)
835
836 cpassert(PRESENT(blacs_env_ext) .OR. PRESENT(dimen_ia_for_block_size))
837
838 my_blacs_ext = .false.
839 IF (PRESENT(blacs_env_ext)) my_blacs_ext = .true.
840
841 my_blacs_s_ext = .false.
842 IF (PRESENT(blacs_env_ext_s)) my_blacs_s_ext = .true.
843
844 my_do_im_time = .false.
845 IF (PRESENT(do_im_time)) my_do_im_time = do_im_time
846
847 NULLIFY (blacs_env)
848 ! create the RPA blacs env
849 IF (my_blacs_s_ext) THEN
850 blacs_env => blacs_env_ext_s
851 ELSE
852 IF (para_env_rpa%num_pe > 1) THEN
853 col_row_proc_ratio = max(1, dimen_ia_for_block_size/dimen_ri)
854
855 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
856 DO iproc = 1, para_env_rpa%num_pe
857 iproc_col = iproc_col - 1
858 IF (mod(para_env_rpa%num_pe, iproc_col) == 0) EXIT
859 END DO
860
861 iproc_row = para_env_rpa%num_pe/iproc_col
862 grid_2d(1) = iproc_row
863 grid_2d(2) = iproc_col
864 ELSE
865 grid_2d = 1
866 END IF
867 CALL cp_blacs_env_create(blacs_env=blacs_env, para_env=para_env_rpa, grid_2d=grid_2d)
868
869 IF (unit_nr > 0 .AND. .NOT. my_do_im_time) THEN
870 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
871 "MATRIX_INFO| Number row processes:", grid_2d(1)
872 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
873 "MATRIX_INFO| Number column processes:", grid_2d(2)
874 END IF
875
876 ! define the block_size for the row
877 IF (ext_row_block_size > 0) THEN
878 nrow_block_mat = ext_row_block_size
879 ELSE
880 nrow_block_mat = max(1, dimen_ri/grid_2d(1)/2)
881 END IF
882
883 ! define the block_size for the column
884 IF (ext_col_block_size > 0) THEN
885 ncol_block_mat = ext_col_block_size
886 ELSE
887 ncol_block_mat = max(1, dimen_ia_for_block_size/grid_2d(2)/2)
888 END IF
889
890 IF (unit_nr > 0 .AND. .NOT. my_do_im_time) THEN
891 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
892 "MATRIX_INFO| Row block size:", nrow_block_mat
893 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
894 "MATRIX_INFO| Column block size:", ncol_block_mat
895 END IF
896 END IF
897
898 IF (.NOT. my_do_im_time) THEN
899 DO ispin = 1, SIZE(bib_c_2d)
900 NULLIFY (fm_struct)
901 IF (my_blacs_ext) THEN
902 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
903 ncol_global=dimen_ia(ispin), para_env=para_env_rpa)
904 ELSE
905 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
906 ncol_global=dimen_ia(ispin), para_env=para_env_rpa, &
907 nrow_block=nrow_block_mat, ncol_block=ncol_block_mat, force_block=.true.)
908
909 END IF ! external blacs_env
910
911 CALL create_group_dist(gd_ia, my_ia_start(ispin), my_ia_end(ispin), my_ia_size(ispin), para_env_rpa)
912 CALL create_group_dist(gd_l, my_group_l_start, my_group_l_end, my_group_l_size, para_env_rpa)
913
914 ! create the info array
915
916 mepos_in_rpa_group = mod(color_sub, integ_group_size)
917 ALLOCATE (group_grid_2_mepos(0:integ_group_size - 1, 0:para_env_sub%num_pe - 1))
918 group_grid_2_mepos = 0
919 group_grid_2_mepos(mepos_in_rpa_group, para_env_sub%mepos) = para_env_rpa%mepos
920 CALL para_env_rpa%sum(group_grid_2_mepos)
921
922 CALL array2fm(bib_c_2d(ispin)%array, fm_struct, my_group_l_start, my_group_l_end, &
923 my_ia_start(ispin), my_ia_end(ispin), gd_l, gd_ia, &
924 group_grid_2_mepos, ngroup, para_env_sub%num_pe, fm_mat_s(ispin), &
925 integ_group_size, color_rpa_group)
926
927 DEALLOCATE (group_grid_2_mepos)
928 CALL cp_fm_struct_release(fm_struct)
929
930 ! deallocate the info array
931 CALL release_group_dist(gd_l)
932 CALL release_group_dist(gd_ia)
933
934 ! sum the local data across processes belonging to different RPA group.
935 IF (para_env_rpa%num_pe /= para_env%num_pe) THEN
936 block
937 TYPE(mp_comm_type) :: comm_exchange
938 comm_exchange = fm_mat_s(ispin)%matrix_struct%context%interconnect(para_env)
939 CALL comm_exchange%sum(fm_mat_s(ispin)%local_data)
940 CALL comm_exchange%free()
941 END block
942 END IF
943 END DO
944 END IF
945
946 IF (PRESENT(fm_mat_q_gemm) .AND. .NOT. my_do_im_time) THEN
947 ! create the Q matrix dimen_RIxdimen_RI where the result of the mat-mat-mult will be stored
948 NULLIFY (fm_struct)
949 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
950 ncol_global=dimen_ri, para_env=para_env_rpa, &
951 nrow_block=nrow_block_mat, ncol_block=ncol_block_mat, force_block=.true.)
952 DO ispin = 1, SIZE(fm_mat_q_gemm)
953 CALL cp_fm_create(fm_mat_q_gemm(ispin), fm_struct, name="fm_mat_Q_gemm")
954 END DO
955 CALL cp_fm_struct_release(fm_struct)
956 END IF
957
958 IF (PRESENT(fm_mat_q)) THEN
959 NULLIFY (blacs_env_q)
960 IF (my_blacs_ext) THEN
961 blacs_env_q => blacs_env_ext
962 ELSE IF (para_env_rpa%num_pe == para_env%num_pe .AND. PRESENT(qs_env)) THEN
963 CALL get_qs_env(qs_env, blacs_env=blacs_env_q)
964 ELSE
965 CALL cp_blacs_env_create(blacs_env=blacs_env_q, para_env=para_env_rpa)
966 END IF
967 NULLIFY (fm_struct)
968 CALL cp_fm_struct_create(fm_struct, context=blacs_env_q, nrow_global=dimen_ri, &
969 ncol_global=dimen_ri, para_env=para_env_rpa)
970 DO ispin = 1, SIZE(fm_mat_q)
971 CALL cp_fm_create(fm_mat_q(ispin), fm_struct, name="fm_mat_Q", set_zero=.true.)
972 END DO
973
974 CALL cp_fm_struct_release(fm_struct)
975
976 IF (.NOT. (my_blacs_ext .OR. (para_env_rpa%num_pe == para_env%num_pe .AND. PRESENT(qs_env)))) &
977 CALL cp_blacs_env_release(blacs_env_q)
978 END IF
979
980 ! release blacs_env
981 IF (.NOT. my_blacs_s_ext) THEN
982 CALL cp_blacs_env_release(blacs_env)
983 ELSE
984 NULLIFY (blacs_env)
985 END IF
986
987 CALL timestop(handle)
988
989 END SUBROUTINE create_integ_mat
990
991! **************************************************************************************************
992!> \brief ...
993!> \param qs_env ...
994!> \param Erpa ...
995!> \param mp2_env ...
996!> \param para_env ...
997!> \param para_env_RPA ...
998!> \param para_env_sub ...
999!> \param unit_nr ...
1000!> \param homo ...
1001!> \param virtual ...
1002!> \param dimen_RI ...
1003!> \param dimen_RI_red ...
1004!> \param dimen_ia ...
1005!> \param dimen_nm_gw ...
1006!> \param Eigenval ...
1007!> \param num_integ_points ...
1008!> \param num_integ_group ...
1009!> \param color_rpa_group ...
1010!> \param fm_matrix_PQ ...
1011!> \param fm_mat_S ...
1012!> \param fm_mat_Q_gemm ...
1013!> \param fm_mat_Q ...
1014!> \param fm_mat_S_gw ...
1015!> \param fm_mat_R_gw ...
1016!> \param fm_mat_S_ij_bse ...
1017!> \param fm_mat_S_ab_bse ...
1018!> \param my_do_gw ...
1019!> \param do_bse ...
1020!> \param gw_corr_lev_occ ...
1021!> \param gw_corr_lev_virt ...
1022!> \param bse_lev_virt ...
1023!> \param do_minimax_quad ...
1024!> \param do_im_time ...
1025!> \param mo_coeff ...
1026!> \param fm_matrix_L_kpoints ...
1027!> \param fm_matrix_Minv_L_kpoints ...
1028!> \param fm_matrix_Minv ...
1029!> \param fm_matrix_Minv_Vtrunc_Minv ...
1030!> \param mat_munu ...
1031!> \param mat_P_global ...
1032!> \param t_3c_M ...
1033!> \param t_3c_O ...
1034!> \param t_3c_O_compressed ...
1035!> \param t_3c_O_ind ...
1036!> \param starts_array_mc ...
1037!> \param ends_array_mc ...
1038!> \param starts_array_mc_block ...
1039!> \param ends_array_mc_block ...
1040!> \param matrix_s ...
1041!> \param do_kpoints_from_Gamma ...
1042!> \param kpoints ...
1043!> \param gd_array ...
1044!> \param color_sub ...
1045!> \param do_ri_sos_laplace_mp2 ...
1046!> \param calc_forces ...
1047! **************************************************************************************************
1048 SUBROUTINE rpa_num_int(qs_env, Erpa, mp2_env, para_env, para_env_RPA, para_env_sub, unit_nr, &
1049 homo, virtual, dimen_RI, dimen_RI_red, dimen_ia, dimen_nm_gw, &
1050 Eigenval, num_integ_points, num_integ_group, color_rpa_group, &
1051 fm_matrix_PQ, fm_mat_S, fm_mat_Q_gemm, fm_mat_Q, fm_mat_S_gw, fm_mat_R_gw, &
1052 fm_mat_S_ij_bse, fm_mat_S_ab_bse, &
1053 my_do_gw, do_bse, gw_corr_lev_occ, gw_corr_lev_virt, &
1054 bse_lev_virt, &
1055 do_minimax_quad, do_im_time, mo_coeff, &
1056 fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, &
1057 fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, mat_munu, mat_P_global, &
1058 t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
1059 starts_array_mc, ends_array_mc, &
1060 starts_array_mc_block, ends_array_mc_block, &
1061 matrix_s, do_kpoints_from_Gamma, kpoints, gd_array, color_sub, &
1062 do_ri_sos_laplace_mp2, calc_forces)
1063
1064 TYPE(qs_environment_type), POINTER :: qs_env
1065 REAL(kind=dp), INTENT(OUT) :: erpa
1066 TYPE(mp2_type) :: mp2_env
1067 TYPE(mp_para_env_type), POINTER :: para_env, para_env_rpa, para_env_sub
1068 INTEGER, INTENT(IN) :: unit_nr
1069 INTEGER, DIMENSION(:), INTENT(IN) :: homo, virtual
1070 INTEGER, INTENT(IN) :: dimen_ri, dimen_ri_red
1071 INTEGER, DIMENSION(:), INTENT(IN) :: dimen_ia
1072 INTEGER, INTENT(IN) :: dimen_nm_gw
1073 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
1074 INTENT(INOUT) :: eigenval
1075 INTEGER, INTENT(IN) :: num_integ_points, num_integ_group, &
1076 color_rpa_group
1077 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_pq
1078 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: fm_mat_s
1079 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: fm_mat_q_gemm, fm_mat_q, fm_mat_s_gw
1080 TYPE(cp_fm_type), INTENT(IN) :: fm_mat_r_gw, fm_mat_s_ij_bse, &
1081 fm_mat_s_ab_bse
1082 LOGICAL, INTENT(IN) :: my_do_gw, do_bse
1083 INTEGER, DIMENSION(:), INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt
1084 INTEGER, INTENT(IN) :: bse_lev_virt
1085 LOGICAL, INTENT(IN) :: do_minimax_quad, do_im_time
1086 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_coeff
1087 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, &
1088 fm_matrix_minv_l_kpoints, &
1089 fm_matrix_minv, &
1090 fm_matrix_minv_vtrunc_minv
1091 TYPE(dbcsr_p_type), INTENT(IN) :: mat_munu
1092 TYPE(dbcsr_p_type), INTENT(INOUT) :: mat_p_global
1093 TYPE(dbt_type), INTENT(INOUT) :: t_3c_m
1094 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :), &
1095 INTENT(INOUT) :: t_3c_o
1096 TYPE(hfx_compression_type), ALLOCATABLE, &
1097 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_compressed
1098 TYPE(block_ind_type), ALLOCATABLE, &
1099 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_ind
1100 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(IN) :: starts_array_mc, ends_array_mc, &
1101 starts_array_mc_block, &
1102 ends_array_mc_block
1103 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1104 LOGICAL :: do_kpoints_from_gamma
1105 TYPE(kpoint_type), POINTER :: kpoints
1106 TYPE(group_dist_d1_type), INTENT(IN) :: gd_array
1107 INTEGER, INTENT(IN) :: color_sub
1108 LOGICAL, INTENT(IN) :: do_ri_sos_laplace_mp2, calc_forces
1109
1110 CHARACTER(LEN=*), PARAMETER :: routinen = 'rpa_num_int'
1111
1112 COMPLEX(KIND=dp), ALLOCATABLE, &
1113 DIMENSION(:, :, :, :) :: vec_sigma_c_gw
1114 INTEGER :: count_ev_sc_gw, cut_memory, group_size_p, gw_corr_lev_tot, handle, handle3, i, &
1115 ikp_local, ispin, iter_evgw, iter_sc_gw0, j, jquad, min_bsize, mm_style, nkp, &
1116 nkp_self_energy, nmo, nspins, num_3c_repl, num_cells_dm, num_fit_points, pspin, qspin, &
1117 size_p
1118 INTEGER(int_8) :: dbcsr_nflop
1119 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: index_to_cell_3c
1120 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: cell_to_index_3c
1121 INTEGER, DIMENSION(:), POINTER :: col_blk_size, prim_blk_sizes, &
1122 ri_blk_sizes
1123 LOGICAL :: do_apply_ic_corr_to_gw, do_gw_im_time, do_ic_model, do_kpoints_cubic_rpa, &
1124 do_periodic, do_print, do_ri_sigma_x, exit_ev_gw, first_cycle, &
1125 first_cycle_periodic_correction, my_open_shell, print_ic_values
1126 LOGICAL, ALLOCATABLE, DIMENSION(:, :, :, :, :) :: has_mat_p_blocks
1127 REAL(kind=dp) :: a_scaling, alpha, dbcsr_time, e_exchange, e_exchange_corr, eps_filter, &
1128 eps_filter_im_time, ext_scaling, fermi_level_offset, fermi_level_offset_input, &
1129 my_flop_rate, omega, omega_max_fit, omega_old, tau, tau_old
1130 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: delta_corr, e_fermi, tau_tj, tau_wj, tj, &
1131 trace_qomega, vec_omega_fit_gw, wj, &
1132 wkp_w
1133 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: vec_w_gw, weights_cos_tf_t_to_w, &
1134 weights_cos_tf_w_to_t, &
1135 weights_sin_tf_t_to_w
1136 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: eigenval_last, eigenval_scf, &
1137 vec_sigma_x_gw
1138 TYPE(cp_cfm_type) :: cfm_mat_q
1139 TYPE(cp_fm_type) :: fm_mat_q_static_bse_gemm, fm_mat_ri_global_work, fm_mat_s_ia_bse, &
1140 fm_mat_work, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, fm_scaled_dm_occ_tau, &
1141 fm_scaled_dm_virt_tau
1142 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_mat_s_gw_work, fm_mat_w, &
1143 fm_mo_coeff_occ, fm_mo_coeff_virt
1144 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_mat_l_kpoints, fm_mat_minv_l_kpoints
1145 TYPE(dbcsr_p_type) :: mat_dm, mat_l, mat_m_p_munu_occ, &
1146 mat_m_p_munu_virt, mat_minvvminv
1147 TYPE(dbcsr_p_type), ALLOCATABLE, &
1148 DIMENSION(:, :, :) :: mat_p_omega
1149 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_berry_im_mo_mo, &
1150 matrix_berry_re_mo_mo
1151 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_p_omega_kp
1152 TYPE(dbcsr_type), POINTER :: mat_w, mat_work
1153 TYPE(dbt_type) :: t_3c_overl_int_ao_mo
1154 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:) :: t_3c_overl_int_gw_ao, &
1155 t_3c_overl_int_gw_ri, &
1156 t_3c_overl_nnp_ic, &
1157 t_3c_overl_nnp_ic_reflected
1158 TYPE(dgemm_counter_type) :: dgemm_counter
1159 TYPE(hfx_compression_type), ALLOCATABLE, &
1160 DIMENSION(:) :: t_3c_o_mo_compressed
1161 TYPE(im_time_force_type) :: force_data
1162 TYPE(rpa_exchange_work_type) :: exchange_work
1163 TYPE(rpa_grad_type) :: rpa_grad
1164 TYPE(rpa_sigma_type) :: rpa_sigma
1165 TYPE(two_dim_int_array), ALLOCATABLE, DIMENSION(:) :: t_3c_o_mo_ind
1166
1167 CALL timeset(routinen, handle)
1168
1169 nspins = SIZE(homo)
1170 nmo = homo(1) + virtual(1)
1171
1172 my_open_shell = (nspins == 2)
1173
1174 do_gw_im_time = my_do_gw .AND. do_im_time
1175 do_ri_sigma_x = mp2_env%ri_g0w0%do_ri_Sigma_x
1176 do_ic_model = mp2_env%ri_g0w0%do_ic_model
1177 print_ic_values = mp2_env%ri_g0w0%print_ic_values
1178 do_periodic = mp2_env%ri_g0w0%do_periodic
1179 do_kpoints_cubic_rpa = mp2_env%ri_rpa_im_time%do_im_time_kpoints
1180
1181 ! For SOS-MP2 only gemm is implemented
1182 mm_style = wfc_mm_style_gemm
1183 IF (.NOT. do_ri_sos_laplace_mp2) mm_style = mp2_env%ri_rpa%mm_style
1184
1185 IF (my_do_gw) THEN
1186 ext_scaling = 0.2_dp
1187 omega_max_fit = mp2_env%ri_g0w0%omega_max_fit
1188 fermi_level_offset_input = mp2_env%ri_g0w0%fermi_level_offset
1189 iter_evgw = mp2_env%ri_g0w0%iter_evGW
1190 iter_sc_gw0 = mp2_env%ri_g0w0%iter_sc_GW0
1191 IF ((.NOT. do_im_time)) THEN
1192 IF (iter_sc_gw0 /= 1 .AND. iter_evgw /= 1) cpabort("Mixed scGW0/evGW not implemented.")
1193 ! in case of scGW0 with the N^4 algorithm, we use the evGW code but use the DFT eigenvalues for W
1194 IF (iter_sc_gw0 /= 1) iter_evgw = iter_sc_gw0
1195 END IF
1196 ELSE
1197 ext_scaling = 0.0_dp
1198 iter_evgw = 1
1199 iter_sc_gw0 = 1
1200 END IF
1201
1202 IF (do_kpoints_cubic_rpa .AND. do_ri_sos_laplace_mp2) THEN
1203 cpabort("RI-SOS-Laplace-MP2 with k-point-sampling is not implemented.")
1204 END IF
1205
1206 do_apply_ic_corr_to_gw = .false.
1207 IF (mp2_env%ri_g0w0%ic_corr_list(1)%array(1) > 0.0_dp) do_apply_ic_corr_to_gw = .true.
1208
1209 IF (do_im_time) THEN
1210 cpassert(do_minimax_quad .OR. do_ri_sos_laplace_mp2)
1211
1212 group_size_p = mp2_env%ri_rpa_im_time%group_size_P
1213 cut_memory = mp2_env%ri_rpa_im_time%cut_memory
1214 eps_filter = mp2_env%ri_rpa_im_time%eps_filter
1215 eps_filter_im_time = mp2_env%ri_rpa_im_time%eps_filter* &
1216 mp2_env%ri_rpa_im_time%eps_filter_factor
1217
1218 min_bsize = mp2_env%ri_rpa_im_time%min_bsize
1219
1220 CALL alloc_im_time(qs_env, para_env, dimen_ri, dimen_ri_red, &
1221 num_integ_points, nspins, fm_mat_q(1), fm_mo_coeff_occ, fm_mo_coeff_virt, &
1222 fm_matrix_minv_l_kpoints, fm_matrix_l_kpoints, mat_p_global, &
1223 t_3c_o, matrix_s, kpoints, eps_filter_im_time, &
1224 cut_memory, nkp, num_cells_dm, num_3c_repl, &
1225 size_p, ikp_local, &
1226 index_to_cell_3c, &
1227 cell_to_index_3c, &
1228 col_blk_size, &
1229 do_ic_model, do_kpoints_cubic_rpa, &
1230 do_kpoints_from_gamma, do_ri_sigma_x, my_open_shell, &
1231 has_mat_p_blocks, wkp_w, &
1232 cfm_mat_q, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, &
1233 fm_mat_ri_global_work, fm_mat_work, fm_mo_coeff_occ_scaled, &
1234 fm_mo_coeff_virt_scaled, mat_dm, mat_l, mat_m_p_munu_occ, mat_m_p_munu_virt, &
1235 mat_minvvminv, mat_p_omega, mat_p_omega_kp, mat_work, mo_coeff, &
1236 fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, homo, nmo)
1237
1238 IF (calc_forces) CALL init_im_time_forces(force_data, fm_matrix_pq, t_3c_m, unit_nr, mp2_env, qs_env)
1239
1240 IF (my_do_gw) THEN
1241
1242 CALL dbcsr_get_info(mat_p_global%matrix, &
1243 row_blk_size=ri_blk_sizes)
1244
1245 CALL dbcsr_get_info(matrix_s(1)%matrix, &
1246 row_blk_size=prim_blk_sizes)
1247
1248 gw_corr_lev_tot = gw_corr_lev_occ(1) + gw_corr_lev_virt(1)
1249
1250 IF (.NOT. do_kpoints_cubic_rpa) THEN
1251 CALL allocate_matrices_gw_im_time(gw_corr_lev_occ, gw_corr_lev_virt, homo, nmo, &
1252 num_integ_points, unit_nr, &
1253 ri_blk_sizes, do_ic_model, &
1254 para_env, fm_mat_w, fm_mat_q(1), &
1255 mo_coeff, &
1256 t_3c_overl_int_ao_mo, t_3c_o_mo_compressed, t_3c_o_mo_ind, &
1257 t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, &
1258 starts_array_mc, ends_array_mc, &
1259 t_3c_overl_nnp_ic, t_3c_overl_nnp_ic_reflected, &
1260 matrix_s, mat_w, t_3c_o, &
1261 t_3c_o_compressed, t_3c_o_ind, &
1262 qs_env)
1263
1264 END IF
1265 END IF
1266
1267 END IF
1268 IF (do_ic_model) THEN
1269 ! image charge model only implemented for cubic scaling GW
1270 cpassert(do_gw_im_time)
1271 cpassert(.NOT. do_periodic)
1272 IF (cut_memory /= 1) cpabort("For IC, use MEMORY_CUT 1 in the LOW_SCALING section.")
1273 END IF
1274
1275 ALLOCATE (e_fermi(nspins))
1276 IF (do_minimax_quad .OR. do_ri_sos_laplace_mp2) THEN
1277 do_print = .NOT. do_ic_model
1278 CALL get_minimax_grid(para_env, unit_nr, homo, eigenval, num_integ_points, do_im_time, &
1279 do_ri_sos_laplace_mp2, do_print, &
1280 tau_tj, tau_wj, qs_env, do_gw_im_time, &
1281 do_kpoints_cubic_rpa, e_fermi(1), tj, wj, &
1282 weights_cos_tf_t_to_w, weights_cos_tf_w_to_t, weights_sin_tf_t_to_w, &
1283 qs_env%mp2_env%ri_g0w0%regularization_minimax)
1284
1285 !For sos_laplace_mp2 and low-scaling RPA, potentially need to store/retrieve the initial weights
1286 IF (qs_env%mp2_env%ri_rpa_im_time%keep_quad) THEN
1287 CALL keep_initial_quad(tj, wj, tau_tj, tau_wj, weights_cos_tf_t_to_w, &
1288 weights_cos_tf_w_to_t, do_ri_sos_laplace_mp2, do_im_time, &
1289 num_integ_points, unit_nr, qs_env)
1290 END IF
1291 ELSE
1292 IF (calc_forces) cpabort("Forces with Clenshaw-Curtis grid not implemented.")
1293 CALL get_clenshaw_grid(para_env, para_env_rpa, unit_nr, homo, virtual, eigenval, num_integ_points, &
1294 num_integ_group, color_rpa_group, fm_mat_s, my_do_gw, &
1295 ext_scaling, a_scaling, tj, wj)
1296 END IF
1297
1298 ! This array is needed for RPA
1299 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1300 ALLOCATE (trace_qomega(dimen_ri_red))
1301 END IF
1302
1303 IF (do_ri_sos_laplace_mp2 .AND. .NOT. do_im_time) THEN
1304 alpha = 1.0_dp
1305 ELSE IF (my_open_shell .OR. do_ri_sos_laplace_mp2) THEN
1306 alpha = 2.0_dp
1307 ELSE
1308 alpha = 4.0_dp
1309 END IF
1310 IF (my_do_gw) THEN
1311 CALL allocate_matrices_gw(vec_sigma_c_gw, color_rpa_group, dimen_nm_gw, &
1312 gw_corr_lev_occ, gw_corr_lev_virt, homo, &
1313 nmo, num_integ_group, num_integ_points, unit_nr, &
1314 gw_corr_lev_tot, num_fit_points, omega_max_fit, &
1315 do_minimax_quad, do_periodic, do_ri_sigma_x,.NOT. do_im_time, &
1316 first_cycle_periodic_correction, &
1317 a_scaling, eigenval, tj, vec_omega_fit_gw, vec_sigma_x_gw, &
1318 delta_corr, eigenval_last, eigenval_scf, vec_w_gw, &
1319 fm_mat_s_gw, fm_mat_s_gw_work, &
1320 para_env, mp2_env, kpoints, nkp, nkp_self_energy, &
1321 do_kpoints_cubic_rpa, do_kpoints_from_gamma)
1322
1323 IF (do_bse) THEN
1324
1325 CALL cp_fm_create(fm_mat_q_static_bse_gemm, fm_mat_q_gemm(1)%matrix_struct)
1326 CALL cp_fm_to_fm(fm_mat_q_gemm(1), fm_mat_q_static_bse_gemm)
1327 CALL cp_fm_set_all(fm_mat_q_static_bse_gemm, 0.0_dp)
1328
1329 END IF
1330
1331 END IF
1332
1333 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_create(rpa_grad, fm_mat_q(1), &
1334 fm_mat_s, homo, virtual, mp2_env, eigenval(:, 1, :), &
1335 unit_nr, do_ri_sos_laplace_mp2)
1336 IF (.NOT. do_im_time .AND. .NOT. do_ri_sos_laplace_mp2) &
1337 CALL exchange_work%create(qs_env, para_env_sub, mat_munu, dimen_ri_red, &
1338 fm_mat_s, fm_mat_q(1), fm_mat_q_gemm(1), homo, virtual)
1339 erpa = 0.0_dp
1340 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) e_exchange = 0.0_dp
1341 first_cycle = .true.
1342 omega_old = 0.0_dp
1343 CALL dgemm_counter_init(dgemm_counter, unit_nr, mp2_env%ri_rpa%print_dgemm_info)
1344
1345 DO count_ev_sc_gw = 1, iter_evgw
1346 dbcsr_time = 0.0_dp
1347 dbcsr_nflop = 0
1348
1349 IF (do_ic_model) cycle
1350
1351 ! reset some values, important when doing eigenvalue self-consistent GW
1352 IF (my_do_gw) THEN
1353 erpa = 0.0_dp
1354 vec_sigma_c_gw = z_zero
1355 first_cycle = .true.
1356 END IF
1357
1358 ! calculate Q_PQ(it)
1359 IF (do_im_time) THEN ! not using Imaginary time
1360
1361 IF (.NOT. do_kpoints_cubic_rpa) THEN
1362 DO ispin = 1, nspins
1363 e_fermi(ispin) = (eigenval(homo(ispin), 1, ispin) + eigenval(homo(ispin) + 1, 1, ispin))*0.5_dp
1364 END DO
1365 END IF
1366
1367 tau = 0.0_dp
1368 tau_old = 0.0_dp
1369
1370 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(/T3,A,T66,i15)") &
1371 "MEMORY_INFO| Memory cut:", cut_memory
1372 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,ES15.2)") &
1373 "SPARSITY_INFO| Eps filter for M virt/occ tensors:", eps_filter
1374 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,ES15.2)") &
1375 "SPARSITY_INFO| Eps filter for P matrix:", eps_filter_im_time
1376 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,i15)") &
1377 "SPARSITY_INFO| Minimum tensor block size:", min_bsize
1378
1379 ! for evGW, we have to ensure that mat_P_omega is zero
1380 CALL zero_mat_p_omega(mat_p_omega(:, :, 1))
1381
1382 ! compute the matrix Q(it) and Fourier transform it directly to mat_P_omega(iw)
1383 CALL compute_mat_p_omega(mat_p_omega(:, :, 1), fm_scaled_dm_occ_tau, &
1384 fm_scaled_dm_virt_tau, fm_mo_coeff_occ(1), fm_mo_coeff_virt(1), &
1385 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1386 mat_p_global, matrix_s, 1, &
1387 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
1388 starts_array_mc, ends_array_mc, &
1389 starts_array_mc_block, ends_array_mc_block, &
1390 weights_cos_tf_t_to_w, tj, tau_tj, e_fermi(1), eps_filter, alpha, &
1391 eps_filter_im_time, eigenval(:, 1, 1), nmo, &
1392 num_integ_points, cut_memory, &
1393 unit_nr, mp2_env, para_env, &
1394 qs_env, do_kpoints_from_gamma, &
1395 index_to_cell_3c, cell_to_index_3c, &
1396 has_mat_p_blocks, do_ri_sos_laplace_mp2, &
1397 dbcsr_time, dbcsr_nflop)
1398
1399 ! the same for open shell, use fm_mo_coeff_occ_beta and fm_mo_coeff_virt_beta
1400 IF (my_open_shell) THEN
1401 CALL zero_mat_p_omega(mat_p_omega(:, :, 2))
1402 CALL compute_mat_p_omega(mat_p_omega(:, :, 2), fm_scaled_dm_occ_tau, &
1403 fm_scaled_dm_virt_tau, fm_mo_coeff_occ(2), &
1404 fm_mo_coeff_virt(2), &
1405 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1406 mat_p_global, matrix_s, 2, &
1407 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
1408 starts_array_mc, ends_array_mc, &
1409 starts_array_mc_block, ends_array_mc_block, &
1410 weights_cos_tf_t_to_w, tj, tau_tj, e_fermi(2), eps_filter, alpha, &
1411 eps_filter_im_time, eigenval(:, 1, 2), nmo, &
1412 num_integ_points, cut_memory, &
1413 unit_nr, mp2_env, para_env, &
1414 qs_env, do_kpoints_from_gamma, &
1415 index_to_cell_3c, cell_to_index_3c, &
1416 has_mat_p_blocks, do_ri_sos_laplace_mp2, &
1417 dbcsr_time, dbcsr_nflop)
1418
1419 !For RPA, we sum up the P matrices. If no force needed, can clean-up the beta spin one
1420 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1421 DO j = 1, SIZE(mat_p_omega, 2)
1422 DO i = 1, SIZE(mat_p_omega, 1)
1423 CALL dbcsr_add(mat_p_omega(i, j, 1)%matrix, mat_p_omega(i, j, 2)%matrix, 1.0_dp, 1.0_dp)
1424 IF (.NOT. calc_forces) CALL dbcsr_clear(mat_p_omega(i, j, 2)%matrix)
1425 END DO
1426 END DO
1427 END IF
1428 END IF ! my_open_shell
1429
1430 END IF ! do im time
1431
1432 IF (mp2_env%ri_rpa%sigma_param /= sigma_none) THEN
1433 CALL rpa_sigma_create(rpa_sigma, mp2_env%ri_rpa%sigma_param, fm_mat_q(1), unit_nr, para_env)
1434 END IF
1435
1436 DO jquad = 1, num_integ_points
1437 IF (modulo(jquad, num_integ_group) /= color_rpa_group) cycle
1438
1439 CALL timeset(routinen//"_RPA_matrix_operations", handle3)
1440
1441 IF (do_ri_sos_laplace_mp2) THEN
1442 omega = tau_tj(jquad)
1443 ELSE
1444 IF (do_minimax_quad) THEN
1445 omega = tj(jquad)
1446 ELSE
1447 omega = a_scaling/tan(tj(jquad))
1448 END IF
1449 END IF ! do_ri_sos_laplace_mp2
1450
1451 IF (do_im_time) THEN
1452 ! in case we do imag time, we already calculated fm_mat_Q by a Fourier transform from im. time
1453
1454 IF (.NOT. (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma)) THEN
1455
1456 DO ispin = 1, SIZE(mat_p_omega, 3)
1457 CALL contract_p_omega_with_mat_l(mat_p_omega(jquad, 1, ispin)%matrix, mat_l%matrix, mat_work, &
1458 eps_filter_im_time, fm_mat_work, dimen_ri, dimen_ri_red, &
1459 fm_mat_minv_l_kpoints(1, 1), fm_mat_q(ispin))
1460 END DO
1461 END IF
1462
1463 ELSE
1464 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3, A, 1X, I3, 1X, A, 1X, I3)") &
1465 "INTEG_INFO| Started with Integration point", jquad, "of", num_integ_points
1466
1467 IF (first_cycle .AND. count_ev_sc_gw > 1) THEN
1468 IF (iter_sc_gw0 == 1) THEN
1469 DO ispin = 1, nspins
1470 CALL remove_scaling_factor_rpa(fm_mat_s(ispin), virtual(ispin), &
1471 eigenval_last(:, 1, ispin), homo(ispin), omega_old)
1472 END DO
1473 ELSE
1474 DO ispin = 1, nspins
1475 CALL remove_scaling_factor_rpa(fm_mat_s(ispin), virtual(ispin), &
1476 eigenval_scf(:, 1, ispin), homo(ispin), omega_old)
1477 END DO
1478 END IF
1479 END IF
1480
1481 IF (iter_sc_gw0 > 1) THEN
1482 DO ispin = 1, nspins
1483 CALL calc_mat_q(fm_mat_s(ispin), do_ri_sos_laplace_mp2, first_cycle, virtual(ispin), &
1484 eigenval_scf(:, 1, ispin), homo(ispin), omega, omega_old, jquad, mm_style, &
1485 dimen_ri_red, dimen_ia(ispin), alpha, fm_mat_q(ispin), &
1486 fm_mat_q_gemm(ispin), do_bse, fm_mat_q_static_bse_gemm, dgemm_counter, &
1487 num_integ_points, count_ev_sc_gw)
1488 END DO
1489
1490 ! For SOS-MP2 we need both matrices separately
1491 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1492 DO ispin = 2, nspins
1493 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))
1494 END DO
1495 END IF
1496 ELSE
1497 DO ispin = 1, nspins
1498 CALL calc_mat_q(fm_mat_s(ispin), do_ri_sos_laplace_mp2, first_cycle, virtual(ispin), &
1499 eigenval(:, 1, ispin), homo(ispin), omega, omega_old, jquad, mm_style, &
1500 dimen_ri_red, dimen_ia(ispin), alpha, fm_mat_q(ispin), &
1501 fm_mat_q_gemm(ispin), do_bse, fm_mat_q_static_bse_gemm, dgemm_counter, &
1502 num_integ_points, count_ev_sc_gw)
1503 END DO
1504
1505 ! For SOS-MP2 we need both matrices separately
1506 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1507 DO ispin = 2, nspins
1508 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))
1509 END DO
1510 END IF
1511
1512 END IF
1513
1514 END IF ! im time
1515
1516 ! Calculate RPA exchange energy correction
1517 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) THEN
1518 e_exchange_corr = 0.0_dp
1519 CALL exchange_work%compute(fm_mat_q(1), eigenval(:, 1, :), fm_mat_s, omega, e_exchange_corr, mp2_env)
1520
1521 ! Evaluate the final exchange energy correction
1522 e_exchange = e_exchange + e_exchange_corr*wj(jquad)
1523 END IF
1524
1525 ! for developing Sigma functional closed and open shell are taken cared for
1526 IF (mp2_env%ri_rpa%sigma_param /= sigma_none) THEN
1527 CALL rpa_sigma_matrix_spectral(rpa_sigma, fm_mat_q(1), wj(jquad), para_env_rpa)
1528 END IF
1529
1530 IF (do_ri_sos_laplace_mp2) THEN
1531
1532 CALL sos_mp2_postprocessing(fm_mat_q, erpa, tau_wj(jquad))
1533
1534 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_matrix_operations(mp2_env, rpa_grad, do_ri_sos_laplace_mp2, &
1535 fm_mat_q, fm_mat_q_gemm, dgemm_counter, fm_mat_s, omega, homo, virtual, &
1536 eigenval(:, 1, :), tau_wj(jquad), unit_nr)
1537 ELSE
1538 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_copy_q(fm_mat_q(1), rpa_grad)
1539
1540 CALL q_trace_and_add_unit_matrix(dimen_ri_red, trace_qomega, fm_mat_q(1))
1541
1542 IF (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma) THEN
1543 CALL invert_eps_compute_w_and_erpa_kp(dimen_ri, num_integ_points, jquad, nkp, count_ev_sc_gw, para_env, &
1544 erpa, tau_tj, tj, wj, weights_cos_tf_w_to_t, &
1545 wkp_w, do_gw_im_time, do_ri_sigma_x, do_kpoints_from_gamma, &
1546 cfm_mat_q, ikp_local, &
1547 mat_p_omega(:, :, 1), mat_p_omega_kp, qs_env, eps_filter_im_time, unit_nr, &
1548 kpoints, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, &
1549 fm_mat_w, fm_mat_ri_global_work, mat_minvvminv, &
1550 fm_matrix_minv, fm_matrix_minv_vtrunc_minv)
1551 ELSE
1552 CALL compute_erpa_by_freq_int(dimen_ri_red, trace_qomega, fm_mat_q(1), para_env_rpa, erpa, wj(jquad))
1553 END IF
1554
1555 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_matrix_operations(mp2_env, rpa_grad, do_ri_sos_laplace_mp2, &
1556 fm_mat_q, fm_mat_q_gemm, dgemm_counter, fm_mat_s, omega, homo, virtual, &
1557 eigenval(:, 1, :), wj(jquad), unit_nr)
1558 END IF ! do_ri_sos_laplace_mp2
1559
1560 ! save omega and reset the first_cycle flag
1561 first_cycle = .false.
1562 omega_old = omega
1563
1564 CALL timestop(handle3)
1565
1566 IF (my_do_gw) THEN
1567
1568 CALL get_fermi_level_offset(fermi_level_offset, fermi_level_offset_input, eigenval(:, 1, :), homo)
1569
1570 ! do_im_time = TRUE means low-scaling calculation
1571 IF (do_im_time) THEN
1572 ! only for molecules
1573 IF (.NOT. (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma)) THEN
1574 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, &
1575 tj, tau_tj, weights_cos_tf_w_to_t, jquad, omega)
1576 END IF
1577 ELSE
1578 CALL compute_gw_self_energy(vec_sigma_c_gw, dimen_nm_gw, dimen_ri_red, gw_corr_lev_occ, &
1579 gw_corr_lev_virt, homo, jquad, nmo, num_fit_points, &
1580 do_im_time, do_periodic, first_cycle_periodic_correction, &
1581 fermi_level_offset, &
1582 omega, eigenval(:, 1, :), delta_corr, vec_omega_fit_gw, vec_w_gw, wj, &
1583 fm_mat_q(1), fm_mat_r_gw, fm_mat_s_gw, &
1584 fm_mat_s_gw_work, mo_coeff(1), para_env, &
1585 para_env_rpa, matrix_berry_im_mo_mo, matrix_berry_re_mo_mo, &
1586 kpoints, qs_env, mp2_env)
1587 END IF
1588 END IF
1589
1590 IF (unit_nr > 0) CALL m_flush(unit_nr)
1591 CALL para_env_rpa%sync() ! sync to see output
1592
1593 END DO ! jquad
1594
1595 IF (mp2_env%ri_rpa%sigma_param /= sigma_none) THEN
1596 CALL finalize_rpa_sigma(rpa_sigma, unit_nr, mp2_env%ri_rpa%e_sigma_corr, para_env, do_minimax_quad)
1597 IF (do_minimax_quad) mp2_env%ri_rpa%e_sigma_corr = mp2_env%ri_rpa%e_sigma_corr/2.0_dp
1598 CALL para_env%sum(mp2_env%ri_rpa%e_sigma_corr)
1599 END IF
1600
1601 CALL para_env%sum(erpa)
1602
1603 IF (.NOT. (do_ri_sos_laplace_mp2)) THEN
1604 erpa = erpa/(pi*2.0_dp)
1605 IF (do_minimax_quad) erpa = erpa/2.0_dp
1606 END IF
1607
1608 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) THEN
1609 CALL para_env%sum(e_exchange)
1610 e_exchange = e_exchange/(pi*2.0_dp)
1611 IF (do_minimax_quad) e_exchange = e_exchange/2.0_dp
1612 mp2_env%ri_rpa%ener_exchange = e_exchange
1613 END IF
1614
1615 IF (calc_forces .AND. do_ri_sos_laplace_mp2 .AND. do_im_time) THEN
1616 IF (my_open_shell) THEN
1617 pspin = 1
1618 qspin = 2
1619 CALL calc_laplace_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1620 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), fm_scaled_dm_occ_tau, &
1621 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
1622 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1623 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1624 ends_array_mc_block, num_integ_points, nmo, eigenval(:, 1, :), &
1625 tau_tj, tau_wj, cut_memory, pspin, qspin, my_open_shell, &
1626 unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
1627 pspin = 2
1628 qspin = 1
1629 CALL calc_laplace_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1630 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), fm_scaled_dm_occ_tau, &
1631 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
1632 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1633 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1634 ends_array_mc_block, num_integ_points, nmo, eigenval(:, 1, :), &
1635 tau_tj, tau_wj, cut_memory, pspin, qspin, my_open_shell, &
1636 unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
1637
1638 ELSE
1639 pspin = 1
1640 qspin = 1
1641 CALL calc_laplace_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1642 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), fm_scaled_dm_occ_tau, &
1643 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
1644 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1645 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1646 ends_array_mc_block, num_integ_points, nmo, eigenval(:, 1, :), &
1647 tau_tj, tau_wj, cut_memory, pspin, qspin, my_open_shell, &
1648 unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
1649 END IF
1650 CALL calc_post_loop_forces(force_data, unit_nr, qs_env)
1651 END IF !laplace SOS-MP2
1652
1653 IF (calc_forces .AND. do_im_time .AND. .NOT. do_ri_sos_laplace_mp2) THEN
1654 DO ispin = 1, nspins
1655 CALL calc_rpa_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1656 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), fm_scaled_dm_occ_tau, &
1657 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
1658 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1659 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1660 ends_array_mc_block, num_integ_points, nmo, eigenval(:, 1, :), &
1661 e_fermi(ispin), weights_cos_tf_t_to_w, weights_cos_tf_w_to_t, tj, &
1662 wj, tau_tj, cut_memory, ispin, my_open_shell, unit_nr, dbcsr_time, &
1663 dbcsr_nflop, mp2_env, qs_env)
1664 END DO
1665 CALL calc_post_loop_forces(force_data, unit_nr, qs_env)
1666 END IF
1667
1668 IF (do_im_time) THEN
1669
1670 my_flop_rate = real(dbcsr_nflop, dp)/(1.0e09_dp*dbcsr_time)
1671 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(/T3,A,T73,ES8.2)") &
1672 "PERFORMANCE| DBCSR total number of flops:", real(dbcsr_nflop*para_env%num_pe, dp)
1673 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,F15.2)") &
1674 "PERFORMANCE| DBCSR total execution time:", dbcsr_time
1675 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,F15.2)") &
1676 "PERFORMANCE| DBCSR flop rate (Gflops / MPI rank):", my_flop_rate
1677
1678 ELSE
1679
1680 CALL dgemm_counter_write(dgemm_counter, para_env)
1681
1682 END IF
1683
1684 ! GW: for low-scaling calculation: Compute self-energy Sigma(i*tau), Sigma(i*omega)
1685 ! for low-scaling and ordinary-scaling: analytic continuation from Sigma(iw) -> Sigma(w)
1686 ! and correction of quasiparticle energies e_n^GW
1687 IF (my_do_gw) THEN
1688
1689 CALL compute_qp_energies(vec_sigma_c_gw, count_ev_sc_gw, gw_corr_lev_occ, &
1690 gw_corr_lev_tot, gw_corr_lev_virt, homo, &
1691 nmo, num_fit_points, num_integ_points, &
1692 unit_nr, do_apply_ic_corr_to_gw, do_im_time, &
1693 do_periodic, do_ri_sigma_x, first_cycle_periodic_correction, &
1694 e_fermi, eps_filter, fermi_level_offset, &
1695 delta_corr, eigenval, &
1696 eigenval_last, eigenval_scf, iter_sc_gw0, exit_ev_gw, tau_tj, tj, &
1697 vec_omega_fit_gw, vec_sigma_x_gw, mp2_env%ri_g0w0%ic_corr_list, &
1698 weights_cos_tf_t_to_w, weights_sin_tf_t_to_w, &
1699 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, fm_mo_coeff_occ, &
1700 fm_mo_coeff_virt, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, &
1701 mo_coeff(1), fm_mat_w, para_env, para_env_rpa, mat_dm, mat_minvvminv, &
1702 t_3c_o, t_3c_m, t_3c_overl_int_ao_mo, t_3c_o_compressed, t_3c_o_mo_compressed, &
1703 t_3c_o_ind, t_3c_o_mo_ind, &
1704 t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, &
1705 matrix_berry_im_mo_mo, matrix_berry_re_mo_mo, mat_w, matrix_s, &
1706 kpoints, mp2_env, qs_env, nkp_self_energy, do_kpoints_cubic_rpa, &
1707 starts_array_mc, ends_array_mc)
1708
1709 ! if HOMO-LUMO gap differs by less than mp2_env%ri_g0w0%eps_ev_sc_iter, exit ev sc GW loop
1710 IF (exit_ev_gw) EXIT
1711
1712 END IF ! my_do_gw if
1713
1714 END DO ! evGW loop
1715
1716 IF (do_ic_model) THEN
1717
1718 IF (my_open_shell) THEN
1719
1720 CALL calculate_ic_correction(eigenval(:, 1, 1), mat_minvvminv%matrix, &
1721 t_3c_overl_nnp_ic(1), t_3c_overl_nnp_ic_reflected(1), &
1722 gw_corr_lev_tot, &
1723 gw_corr_lev_occ(1), gw_corr_lev_virt(1), homo(1), unit_nr, &
1724 print_ic_values, para_env, do_alpha=.true.)
1725
1726 CALL calculate_ic_correction(eigenval(:, 1, 2), mat_minvvminv%matrix, &
1727 t_3c_overl_nnp_ic(2), t_3c_overl_nnp_ic_reflected(2), &
1728 gw_corr_lev_tot, &
1729 gw_corr_lev_occ(2), gw_corr_lev_virt(2), homo(2), unit_nr, &
1730 print_ic_values, para_env, do_beta=.true.)
1731
1732 ELSE
1733
1734 CALL calculate_ic_correction(eigenval(:, 1, 1), mat_minvvminv%matrix, &
1735 t_3c_overl_nnp_ic(1), t_3c_overl_nnp_ic_reflected(1), &
1736 gw_corr_lev_tot, &
1737 gw_corr_lev_occ(1), gw_corr_lev_virt(1), homo(1), unit_nr, &
1738 print_ic_values, para_env)
1739
1740 END IF
1741
1742 END IF
1743
1744 ! postprocessing after GW for Bethe-Salpeter
1745 IF (do_bse) THEN
1746 ! Check used GW flavor; in Case of evGW we use W0 for BSE
1747 ! Use environment variable, since local iter_evGW is overwritten if evGW0 is invoked
1748 IF (mp2_env%ri_g0w0%iter_evGW > 1) THEN
1749 IF (unit_nr > 0) THEN
1750 CALL cp_warn(__location__, &
1751 "BSE@evGW applies W0, i.e. screening with DFT energies to the BSE!")
1752 END IF
1753 END IF
1754 ! Create a copy of fm_mat_S for usage in BSE
1755 CALL cp_fm_create(fm_mat_s_ia_bse, fm_mat_s(1)%matrix_struct)
1756 CALL cp_fm_to_fm(fm_mat_s(1), fm_mat_s_ia_bse)
1757 ! Remove energy/frequency factor from 3c-Integral for BSE
1758 IF (iter_sc_gw0 == 1) THEN
1759 CALL remove_scaling_factor_rpa(fm_mat_s_ia_bse, virtual(1), &
1760 eigenval_last(:, 1, 1), homo(1), omega)
1761 ELSE
1762 CALL remove_scaling_factor_rpa(fm_mat_s_ia_bse, virtual(1), &
1763 eigenval_scf(:, 1, 1), homo(1), omega)
1764 END IF
1765 ! Main routine for all BSE postprocessing
1766 CALL start_bse_calculation(fm_mat_s_ia_bse, fm_mat_s_ij_bse, fm_mat_s_ab_bse, &
1767 fm_mat_q_static_bse_gemm, &
1768 eigenval, eigenval_scf, &
1769 homo, virtual, dimen_ri, dimen_ri_red, bse_lev_virt, &
1770 gd_array, color_sub, mp2_env, qs_env, mo_coeff, unit_nr)
1771 ! Release BSE-copy of fm_mat_S
1772 CALL cp_fm_release(fm_mat_s_ia_bse)
1773 END IF
1774
1775 IF (my_do_gw) THEN
1776 CALL deallocate_matrices_gw(fm_mat_s_gw_work, vec_w_gw, vec_sigma_c_gw, vec_omega_fit_gw, &
1777 mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw, &
1778 eigenval_last, eigenval_scf, do_periodic, matrix_berry_re_mo_mo, matrix_berry_im_mo_mo, &
1779 kpoints, vec_sigma_x_gw,.NOT. do_im_time)
1780 END IF
1781
1782 IF (do_im_time) THEN
1783
1784 CALL dealloc_im_time(fm_mo_coeff_occ, fm_mo_coeff_virt, &
1785 fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, index_to_cell_3c, &
1786 cell_to_index_3c, do_ic_model, &
1787 do_kpoints_cubic_rpa, do_kpoints_from_gamma, do_ri_sigma_x, &
1788 has_mat_p_blocks, &
1789 wkp_w, cfm_mat_q, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, &
1790 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, fm_mat_ri_global_work, fm_mat_work, &
1791 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, mat_dm, mat_l, &
1792 mat_minvvminv, mat_p_omega, mat_p_omega_kp, &
1793 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, mat_work, qs_env)
1794
1795 IF (my_do_gw) THEN
1796 CALL deallocate_matrices_gw_im_time(weights_cos_tf_w_to_t, weights_sin_tf_t_to_w, do_ic_model, &
1797 do_kpoints_cubic_rpa, fm_mat_w, &
1798 t_3c_overl_int_ao_mo, t_3c_o_mo_compressed, t_3c_o_mo_ind, &
1799 t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, &
1800 t_3c_overl_nnp_ic, t_3c_overl_nnp_ic_reflected, &
1801 mat_w, qs_env)
1802 END IF
1803
1804 END IF
1805
1806 IF (.NOT. do_im_time .AND. .NOT. do_ri_sos_laplace_mp2) CALL exchange_work%release()
1807
1808 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1809 DEALLOCATE (tj)
1810 DEALLOCATE (wj)
1811 DEALLOCATE (trace_qomega)
1812 END IF
1813
1814 IF (do_im_time .OR. do_ri_sos_laplace_mp2) THEN
1815 DEALLOCATE (tau_tj)
1816 DEALLOCATE (tau_wj)
1817 END IF
1818
1819 IF (do_im_time .AND. calc_forces) THEN
1820 CALL im_time_force_release(force_data)
1821 END IF
1822
1823 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_finalize(rpa_grad, mp2_env, para_env_sub, para_env, &
1824 qs_env, gd_array, color_sub, do_ri_sos_laplace_mp2, &
1825 homo, virtual)
1826
1827 CALL timestop(handle)
1828
1829 END SUBROUTINE rpa_num_int
1830
1831END 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:120
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
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:83
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:807
cp_dbcsr_api::dbcsr_clear
subroutine, public dbcsr_clear(matrix)
...
Definition cp_dbcsr_api.F:304
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:253
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:172
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:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
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:556
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:15
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::rpa_exchange_none
integer, parameter, public rpa_exchange_none
Definition input_constants.F:1077
input_constants::sigma_none
integer, parameter, public sigma_none
Definition input_constants.F:1341
input_constants::rpa_exchange_sosex
integer, parameter, public rpa_exchange_sosex
Definition input_constants.F:1077
input_constants::wfc_mm_style_gemm
integer, parameter, public wfc_mm_style_gemm
Definition input_constants.F:1066
input_constants::rpa_exchange_axk
integer, parameter, public rpa_exchange_axk
Definition input_constants.F:1077
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:452
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:136
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:2011
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:300
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:530
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:2029
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:1425
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:615
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:115
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:369
hfx_types::hfx_compression_type
Definition hfx_types.F:353
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:157
message_passing::mp_comm_type
Definition message_passing.F:155
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
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:220
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