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rpa_main.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 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 (mod(num_integ_points, input_num_integ_groups) == 0) 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
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)') 'NUM_QUAD_POINTS not multiple of NUM_INTEG_GROUPS'
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 IF (mod(num_integ_points, num_integ_group) /= 0) cycle
434
435 best_num_integ_point = num_integ_points/num_integ_group
436 best_integ_group_size = integ_group_size
437
438 EXIT
439
440 END DO
441 END IF
442
443 integ_group_size = best_integ_group_size
444
445 END IF
446
447 IF (unit_nr > 0 .AND. .NOT. do_im_time) THEN
448 IF (do_ri_sos_laplace_mp2) THEN
449 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
450 "RI_INFO| Group size for laplace numerical integration:", integ_group_size*para_env_sub%num_pe
451 WRITE (unit=unit_nr, fmt="(T3,A)") &
452 "INTEG_INFO| MINIMAX approximation"
453 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
454 "INTEG_INFO| Number of integration points:", num_integ_points
455 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
456 "INTEG_INFO| Number of integration points per Laplace group:", best_num_integ_point
457 ELSE
458 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
459 "RI_INFO| Group size for frequency integration:", integ_group_size*para_env_sub%num_pe
460 IF (do_minimax_quad) THEN
461 WRITE (unit=unit_nr, fmt="(T3,A)") &
462 "INTEG_INFO| MINIMAX quadrature"
463 ELSE
464 WRITE (unit=unit_nr, fmt="(T3,A)") &
465 "INTEG_INFO| Clenshaw-Curtius quadrature"
466 END IF
467 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
468 "INTEG_INFO| Number of integration points:", num_integ_points
469 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
470 "INTEG_INFO| Number of integration points per RPA group:", best_num_integ_point
471 END IF
472 CALL m_flush(unit_nr)
473 END IF
474
475 num_integ_group = ngroup/integ_group_size
476
477 pos_integ_group = mod(color_sub, integ_group_size)
478 color_rpa_group = color_sub/integ_group_size
479
480 CALL timeset(routinen//"_reorder", handle2)
481
482 ! not necessary for imaginary time
483
484 ALLOCATE (bib_c_2d(nspins))
485
486 IF (.NOT. do_im_time) THEN
487
488 ! reorder the local data in such a way to help the next stage of matrix creation
489 ! now the data inside the group are divided into a ia x K matrix
490 DO ispin = 1, nspins
491 CALL calculate_bib_c_2d(bib_c_2d(ispin)%array, bib_c(ispin)%array, para_env_sub, dimen_ia(ispin), &
492 homo(ispin), virtual(ispin), gd_b_virtual(ispin), &
493 my_ia_size(ispin), my_ia_start(ispin), my_ia_end(ispin), my_group_l_size)
494
495 DEALLOCATE (bib_c(ispin)%array)
496 CALL release_group_dist(gd_b_virtual(ispin))
497
498 END DO
499
500 ! in the GW case, BIb_C_2D_gw is an nm x K matrix, with n: number of corr GW levels, m=nmo
501 IF (my_do_gw) THEN
502 ALLOCATE (bib_c_2d_gw(nspins))
503
504 CALL timeset(routinen//"_reorder_gw", handle3)
505
506 dimen_nm_gw = nmo*(gw_corr_lev_occ(1) + gw_corr_lev_virt(1))
507
508 ! The same for open shell
509 DO ispin = 1, nspins
510 CALL calculate_bib_c_2d(bib_c_2d_gw(ispin)%array, bib_c_gw(ispin)%array, para_env_sub, dimen_nm_gw, &
511 gw_corr_lev_occ(ispin) + gw_corr_lev_virt(ispin), nmo, gd_b_all, &
512 my_nm_gw_size, my_nm_gw_start, my_nm_gw_end, my_group_l_size)
513 DEALLOCATE (bib_c_gw(ispin)%array)
514 END DO
515
516 CALL release_group_dist(gd_b_all)
517
518 CALL timestop(handle3)
519
520 END IF
521 END IF
522
523 IF (do_bse) THEN
524
525 CALL timeset(routinen//"_reorder_bse1", handle3)
526
527 dimen_homo_square = homo(1)**2
528 ! We do not implement an explicit bse_lev_occ different to homo here, because the small number of occupied levels
529 ! does not critically influence the memory
530 CALL calculate_bib_c_2d(bib_c_2d_bse_ij(1)%array, bib_c_bse_ij, para_env_sub, dimen_homo_square, &
531 homo(1), homo(1), gd_b_occ_bse, &
532 my_ij_comb_bse_size, my_ij_comb_bse_start, my_ij_comb_bse_end, my_group_l_size)
533
534 DEALLOCATE (bib_c_bse_ij)
535 CALL release_group_dist(gd_b_occ_bse)
536
537 CALL timestop(handle3)
538
539 CALL timeset(routinen//"_reorder_bse2", handle3)
540
541 dimen_virt_square = bse_lev_virt**2
542
543 CALL calculate_bib_c_2d(bib_c_2d_bse_ab(1)%array, bib_c_bse_ab, para_env_sub, dimen_virt_square, &
544 bse_lev_virt, bse_lev_virt, gd_b_virt_bse, &
545 my_ab_comb_bse_size, my_ab_comb_bse_start, my_ab_comb_bse_end, my_group_l_size)
546
547 DEALLOCATE (bib_c_bse_ab)
548 CALL release_group_dist(gd_b_virt_bse)
549
550 CALL timestop(handle3)
551
552 END IF
553
554 CALL timestop(handle2)
555
556 IF (num_integ_group > 1) THEN
557 ALLOCATE (para_env_rpa)
558 CALL para_env_rpa%from_split(para_env, color_rpa_group)
559 ELSE
560 para_env_rpa => para_env
561 END IF
562
563 ! now create the matrices needed for the calculation, Q, S and G
564 ! Q and G will have omega dependence
565
566 IF (do_im_time) THEN
567 ALLOCATE (fm_mat_q(nspins), fm_mat_q_gemm(1), fm_mat_s(1))
568 ELSE
569 ALLOCATE (fm_mat_q(nspins), fm_mat_q_gemm(nspins), fm_mat_s(nspins))
570 END IF
571
572 CALL create_integ_mat(bib_c_2d, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
573 dimen_ri_red, dimen_ia, color_rpa_group, &
574 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
575 my_ia_size, my_ia_start, my_ia_end, &
576 my_group_l_size, my_group_l_start, my_group_l_end, &
577 para_env_rpa, fm_mat_s, nrow_block_mat, ncol_block_mat, &
578 dimen_ia_for_block_size=dimen_ia(1), &
579 do_im_time=do_im_time, fm_mat_q_gemm=fm_mat_q_gemm, fm_mat_q=fm_mat_q, qs_env=qs_env)
580
581 DEALLOCATE (bib_c_2d, my_ia_end, my_ia_size, my_ia_start)
582
583 ! for GW, we need other matrix fm_mat_S, always allocate the container to prevent crying compilers
584 ALLOCATE (fm_mat_s_gw(nspins))
585 IF (my_do_gw .AND. .NOT. do_im_time) THEN
586
587 CALL create_integ_mat(bib_c_2d_gw, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
588 dimen_ri_red, [dimen_nm_gw, dimen_nm_gw], color_rpa_group, &
589 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
590 [my_nm_gw_size, my_nm_gw_size], [my_nm_gw_start, my_nm_gw_start], [my_nm_gw_end, my_nm_gw_end], &
591 my_group_l_size, my_group_l_start, my_group_l_end, &
592 para_env_rpa, fm_mat_s_gw, nrow_block_mat, ncol_block_mat, &
593 fm_mat_q(1)%matrix_struct%context, fm_mat_q(1)%matrix_struct%context, &
594 fm_mat_q=fm_mat_r_gw)
595 DEALLOCATE (bib_c_2d_gw)
596
597 END IF
598
599 ! for Bethe-Salpeter, we need other matrix fm_mat_S
600 IF (do_bse) THEN
601 CALL create_integ_mat(bib_c_2d_bse_ij, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
602 dimen_ri_red, [dimen_homo_square], color_rpa_group, &
603 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
604 [my_ij_comb_bse_size], [my_ij_comb_bse_start], [my_ij_comb_bse_end], &
605 my_group_l_size, my_group_l_start, my_group_l_end, &
606 para_env_rpa, fm_mat_s_ij_bse, nrow_block_mat, ncol_block_mat, &
607 fm_mat_q(1)%matrix_struct%context, fm_mat_q(1)%matrix_struct%context)
608
609 CALL create_integ_mat(bib_c_2d_bse_ab, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
610 dimen_ri_red, [dimen_virt_square], color_rpa_group, &
611 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
612 [my_ab_comb_bse_size], [my_ab_comb_bse_start], [my_ab_comb_bse_end], &
613 my_group_l_size, my_group_l_start, my_group_l_end, &
614 para_env_rpa, fm_mat_s_ab_bse, nrow_block_mat, ncol_block_mat, &
615 fm_mat_q(1)%matrix_struct%context, fm_mat_q(1)%matrix_struct%context)
616
617 END IF
618
619 do_kpoints_from_gamma = qs_env%mp2_env%ri_rpa_im_time%do_kpoints_from_Gamma
620 IF (do_kpoints_from_gamma) THEN
621 CALL get_bandstruc_and_k_dependent_mos(qs_env, eigenval_kp)
622 END IF
623
624 ! Now start the RPA calculation
625 ! fm_mo_coeff_occ, fm_mo_coeff_virt will be deallocated here
626 CALL rpa_num_int(qs_env, erpa, mp2_env, para_env, para_env_rpa, para_env_sub, unit_nr, &
627 homo, virtual, dimen_ri, dimen_ri_red, dimen_ia, dimen_nm_gw, &
628 eigenval_kp, num_integ_points, num_integ_group, color_rpa_group, &
629 fm_matrix_pq, fm_mat_s, fm_mat_q_gemm, fm_mat_q, fm_mat_s_gw, fm_mat_r_gw(1), &
630 fm_mat_s_ij_bse(1), fm_mat_s_ab_bse(1), &
631 my_do_gw, do_bse, gw_corr_lev_occ, gw_corr_lev_virt, &
632 bse_lev_virt, &
633 do_minimax_quad, &
634 do_im_time, mo_coeff, &
635 fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, &
636 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, mat_munu, mat_p_global, &
637 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
638 starts_array_mc, ends_array_mc, &
639 starts_array_mc_block, ends_array_mc_block, &
640 matrix_s, do_kpoints_from_gamma, kpoints, gd_array, color_sub, &
641 do_ri_sos_laplace_mp2=do_ri_sos_laplace_mp2, calc_forces=calc_forces)
642
643 CALL release_group_dist(gd_array)
644
645 IF (num_integ_group > 1) CALL mp_para_env_release(para_env_rpa)
646
647 IF (.NOT. do_im_time) THEN
648 CALL cp_fm_release(fm_mat_q_gemm)
649 CALL cp_fm_release(fm_mat_s)
650 END IF
651 CALL cp_fm_release(fm_mat_q)
652
653 IF (my_do_gw .AND. .NOT. do_im_time) THEN
654 CALL cp_fm_release(fm_mat_s_gw)
655 CALL cp_fm_release(fm_mat_r_gw(1))
656 END IF
657
658 IF (do_bse) THEN
659 CALL cp_fm_release(fm_mat_s_ij_bse(1))
660 CALL cp_fm_release(fm_mat_s_ab_bse(1))
661 END IF
662
663 CALL timestop(handle)
664
665 END SUBROUTINE rpa_ri_compute_en
666
667! **************************************************************************************************
668!> \brief reorder the local data in such a way to help the next stage of matrix creation;
669!> now the data inside the group are divided into a ia x K matrix (BIb_C_2D);
670!> Subroutine created to avoid massive double coding
671!> \param BIb_C_2D ...
672!> \param BIb_C ...
673!> \param para_env_sub ...
674!> \param dimen_ia ...
675!> \param homo ...
676!> \param virtual ...
677!> \param gd_B_virtual ...
678!> \param my_ia_size ...
679!> \param my_ia_start ...
680!> \param my_ia_end ...
681!> \param my_group_L_size ...
682!> \author Jan Wilhelm, 03/2015
683! **************************************************************************************************
684 SUBROUTINE calculate_bib_c_2d(BIb_C_2D, BIb_C, para_env_sub, dimen_ia, homo, virtual, &
685 gd_B_virtual, &
686 my_ia_size, my_ia_start, my_ia_end, my_group_L_size)
687
688 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
689 INTENT(OUT) :: bib_c_2d
690 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
691 INTENT(IN) :: bib_c
692 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
693 INTEGER, INTENT(IN) :: dimen_ia, homo, virtual
694 TYPE(group_dist_d1_type), INTENT(INOUT) :: gd_b_virtual
695 INTEGER :: my_ia_size, my_ia_start, my_ia_end, &
696 my_group_l_size
697
698 INTEGER, PARAMETER :: occ_chunk = 128
699
700 INTEGER :: ia_global, iib, itmp(2), jjb, my_b_size, my_b_virtual_start, occ_high, occ_low, &
701 proc_receive, proc_send, proc_shift, rec_b_size, rec_b_virtual_end, rec_b_virtual_start
702 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), TARGET :: bib_c_rec_1d
703 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: bib_c_rec
704
705 itmp = get_limit(dimen_ia, para_env_sub%num_pe, para_env_sub%mepos)
706 my_ia_start = itmp(1)
707 my_ia_end = itmp(2)
708 my_ia_size = my_ia_end - my_ia_start + 1
709
710 CALL get_group_dist(gd_b_virtual, para_env_sub%mepos, sizes=my_b_size, starts=my_b_virtual_start)
711
712 ! reorder data
713 ALLOCATE (bib_c_2d(my_group_l_size, my_ia_size))
714
715!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(jjB,ia_global) &
716!$OMP SHARED(homo,my_B_size,virtual,my_B_virtual_start,my_ia_start,my_ia_end,BIb_C,BIb_C_2D,&
717!$OMP my_group_L_size)
718 DO iib = 1, homo
719 DO jjb = 1, my_b_size
720 ia_global = (iib - 1)*virtual + my_b_virtual_start + jjb - 1
721 IF (ia_global >= my_ia_start .AND. ia_global <= my_ia_end) THEN
722 bib_c_2d(1:my_group_l_size, ia_global - my_ia_start + 1) = bib_c(1:my_group_l_size, jjb, iib)
723 END IF
724 END DO
725 END DO
726
727 IF (para_env_sub%num_pe > 1) THEN
728 ALLOCATE (bib_c_rec_1d(int(my_group_l_size, int_8)*maxsize(gd_b_virtual)*min(homo, occ_chunk)))
729 DO proc_shift = 1, para_env_sub%num_pe - 1
730 proc_send = modulo(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
731 proc_receive = modulo(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
732
733 CALL get_group_dist(gd_b_virtual, proc_receive, rec_b_virtual_start, rec_b_virtual_end, rec_b_size)
734
735 ! do this in chunks to avoid high memory overhead
736 DO occ_low = 1, homo, occ_chunk
737 occ_high = min(homo, occ_low + occ_chunk - 1)
738 bib_c_rec(1:my_group_l_size, 1:rec_b_size, 1:occ_high - occ_low + 1) => &
739 bib_c_rec_1d(1:int(my_group_l_size, int_8)*rec_b_size*(occ_high - occ_low + 1))
740 CALL para_env_sub%sendrecv(bib_c(:, :, occ_low:occ_high), proc_send, &
741 bib_c_rec(:, :, 1:occ_high - occ_low + 1), proc_receive)
742!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(jjB,ia_global) &
743!$OMP SHARED(occ_low,occ_high,rec_B_size,virtual,rec_B_virtual_start,my_ia_start,my_ia_end,BIb_C_rec,BIb_C_2D,&
744!$OMP my_group_L_size)
745 DO iib = occ_low, occ_high
746 DO jjb = 1, rec_b_size
747 ia_global = (iib - 1)*virtual + rec_b_virtual_start + jjb - 1
748 IF (ia_global >= my_ia_start .AND. ia_global <= my_ia_end) THEN
749 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)
750 END IF
751 END DO
752 END DO
753 END DO
754
755 END DO
756 DEALLOCATE (bib_c_rec_1d)
757 END IF
758
759 END SUBROUTINE calculate_bib_c_2d
760
761! **************************************************************************************************
762!> \brief ...
763!> \param BIb_C_2D ...
764!> \param para_env ...
765!> \param para_env_sub ...
766!> \param color_sub ...
767!> \param ngroup ...
768!> \param integ_group_size ...
769!> \param dimen_RI ...
770!> \param dimen_ia ...
771!> \param color_rpa_group ...
772!> \param ext_row_block_size ...
773!> \param ext_col_block_size ...
774!> \param unit_nr ...
775!> \param my_ia_size ...
776!> \param my_ia_start ...
777!> \param my_ia_end ...
778!> \param my_group_L_size ...
779!> \param my_group_L_start ...
780!> \param my_group_L_end ...
781!> \param para_env_RPA ...
782!> \param fm_mat_S ...
783!> \param nrow_block_mat ...
784!> \param ncol_block_mat ...
785!> \param blacs_env_ext ...
786!> \param blacs_env_ext_S ...
787!> \param dimen_ia_for_block_size ...
788!> \param do_im_time ...
789!> \param fm_mat_Q_gemm ...
790!> \param fm_mat_Q ...
791!> \param qs_env ...
792! **************************************************************************************************
793 SUBROUTINE create_integ_mat(BIb_C_2D, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
794 dimen_RI, dimen_ia, color_rpa_group, &
795 ext_row_block_size, ext_col_block_size, unit_nr, &
796 my_ia_size, my_ia_start, my_ia_end, &
797 my_group_L_size, my_group_L_start, my_group_L_end, &
798 para_env_RPA, fm_mat_S, nrow_block_mat, ncol_block_mat, &
799 blacs_env_ext, blacs_env_ext_S, dimen_ia_for_block_size, &
800 do_im_time, fm_mat_Q_gemm, fm_mat_Q, qs_env)
801
802 TYPE(two_dim_real_array), DIMENSION(:), &
803 INTENT(INOUT) :: bib_c_2d
804 TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_sub
805 INTEGER, INTENT(IN) :: color_sub, ngroup, integ_group_size, &
806 dimen_ri
807 INTEGER, DIMENSION(:), INTENT(IN) :: dimen_ia
808 INTEGER, INTENT(IN) :: color_rpa_group, ext_row_block_size, &
809 ext_col_block_size, unit_nr
810 INTEGER, DIMENSION(:), INTENT(IN) :: my_ia_size, my_ia_start, my_ia_end
811 INTEGER, INTENT(IN) :: my_group_l_size, my_group_l_start, &
812 my_group_l_end
813 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env_rpa
814 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: fm_mat_s
815 INTEGER, INTENT(INOUT) :: nrow_block_mat, ncol_block_mat
816 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env_ext, blacs_env_ext_s
817 INTEGER, INTENT(IN), OPTIONAL :: dimen_ia_for_block_size
818 LOGICAL, INTENT(IN), OPTIONAL :: do_im_time
819 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL :: fm_mat_q_gemm, fm_mat_q
820 TYPE(qs_environment_type), INTENT(IN), OPTIONAL, &
821 POINTER :: qs_env
822
823 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_integ_mat'
824
825 INTEGER :: col_row_proc_ratio, grid_2d(2), handle, &
826 iproc, iproc_col, iproc_row, ispin, &
827 mepos_in_rpa_group
828 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: group_grid_2_mepos
829 LOGICAL :: my_blacs_ext, my_blacs_s_ext, &
830 my_do_im_time
831 TYPE(cp_blacs_env_type), POINTER :: blacs_env, blacs_env_q
832 TYPE(cp_fm_struct_type), POINTER :: fm_struct
833 TYPE(group_dist_d1_type) :: gd_ia, gd_l
834
835 CALL timeset(routinen, handle)
836
837 cpassert(PRESENT(blacs_env_ext) .OR. PRESENT(dimen_ia_for_block_size))
838
839 my_blacs_ext = .false.
840 IF (PRESENT(blacs_env_ext)) my_blacs_ext = .true.
841
842 my_blacs_s_ext = .false.
843 IF (PRESENT(blacs_env_ext_s)) my_blacs_s_ext = .true.
844
845 my_do_im_time = .false.
846 IF (PRESENT(do_im_time)) my_do_im_time = do_im_time
847
848 NULLIFY (blacs_env)
849 ! create the RPA blacs env
850 IF (my_blacs_s_ext) THEN
851 blacs_env => blacs_env_ext_s
852 ELSE
853 IF (para_env_rpa%num_pe > 1) THEN
854 col_row_proc_ratio = max(1, dimen_ia_for_block_size/dimen_ri)
855
856 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
857 DO iproc = 1, para_env_rpa%num_pe
858 iproc_col = iproc_col - 1
859 IF (mod(para_env_rpa%num_pe, iproc_col) == 0) EXIT
860 END DO
861
862 iproc_row = para_env_rpa%num_pe/iproc_col
863 grid_2d(1) = iproc_row
864 grid_2d(2) = iproc_col
865 ELSE
866 grid_2d = 1
867 END IF
868 CALL cp_blacs_env_create(blacs_env=blacs_env, para_env=para_env_rpa, grid_2d=grid_2d)
869
870 IF (unit_nr > 0 .AND. .NOT. my_do_im_time) THEN
871 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
872 "MATRIX_INFO| Number row processes:", grid_2d(1)
873 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
874 "MATRIX_INFO| Number column processes:", grid_2d(2)
875 END IF
876
877 ! define the block_size for the row
878 IF (ext_row_block_size > 0) THEN
879 nrow_block_mat = ext_row_block_size
880 ELSE
881 nrow_block_mat = max(1, dimen_ri/grid_2d(1)/2)
882 END IF
883
884 ! define the block_size for the column
885 IF (ext_col_block_size > 0) THEN
886 ncol_block_mat = ext_col_block_size
887 ELSE
888 ncol_block_mat = max(1, dimen_ia_for_block_size/grid_2d(2)/2)
889 END IF
890
891 IF (unit_nr > 0 .AND. .NOT. my_do_im_time) THEN
892 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
893 "MATRIX_INFO| Row block size:", nrow_block_mat
894 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
895 "MATRIX_INFO| Column block size:", ncol_block_mat
896 END IF
897 END IF
898
899 IF (.NOT. my_do_im_time) THEN
900 DO ispin = 1, SIZE(bib_c_2d)
901 NULLIFY (fm_struct)
902 IF (my_blacs_ext) THEN
903 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
904 ncol_global=dimen_ia(ispin), para_env=para_env_rpa)
905 ELSE
906 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
907 ncol_global=dimen_ia(ispin), para_env=para_env_rpa, &
908 nrow_block=nrow_block_mat, ncol_block=ncol_block_mat, force_block=.true.)
909
910 END IF ! external blacs_env
911
912 CALL create_group_dist(gd_ia, my_ia_start(ispin), my_ia_end(ispin), my_ia_size(ispin), para_env_rpa)
913 CALL create_group_dist(gd_l, my_group_l_start, my_group_l_end, my_group_l_size, para_env_rpa)
914
915 ! create the info array
916
917 mepos_in_rpa_group = mod(color_sub, integ_group_size)
918 ALLOCATE (group_grid_2_mepos(0:integ_group_size - 1, 0:para_env_sub%num_pe - 1))
919 group_grid_2_mepos = 0
920 group_grid_2_mepos(mepos_in_rpa_group, para_env_sub%mepos) = para_env_rpa%mepos
921 CALL para_env_rpa%sum(group_grid_2_mepos)
922
923 CALL array2fm(bib_c_2d(ispin)%array, fm_struct, my_group_l_start, my_group_l_end, &
924 my_ia_start(ispin), my_ia_end(ispin), gd_l, gd_ia, &
925 group_grid_2_mepos, ngroup, para_env_sub%num_pe, fm_mat_s(ispin), &
926 integ_group_size, color_rpa_group)
927
928 DEALLOCATE (group_grid_2_mepos)
929 CALL cp_fm_struct_release(fm_struct)
930
931 ! deallocate the info array
932 CALL release_group_dist(gd_l)
933 CALL release_group_dist(gd_ia)
934
935 ! sum the local data across processes belonging to different RPA group.
936 IF (para_env_rpa%num_pe /= para_env%num_pe) THEN
937 block
938 TYPE(mp_comm_type) :: comm_exchange
939 comm_exchange = fm_mat_s(ispin)%matrix_struct%context%interconnect(para_env)
940 CALL comm_exchange%sum(fm_mat_s(ispin)%local_data)
941 CALL comm_exchange%free()
942 END block
943 END IF
944 END DO
945 END IF
946
947 IF (PRESENT(fm_mat_q_gemm) .AND. .NOT. my_do_im_time) THEN
948 ! create the Q matrix dimen_RIxdimen_RI where the result of the mat-mat-mult will be stored
949 NULLIFY (fm_struct)
950 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
951 ncol_global=dimen_ri, para_env=para_env_rpa, &
952 nrow_block=nrow_block_mat, ncol_block=ncol_block_mat, force_block=.true.)
953 DO ispin = 1, SIZE(fm_mat_q_gemm)
954 CALL cp_fm_create(fm_mat_q_gemm(ispin), fm_struct, name="fm_mat_Q_gemm")
955 END DO
956 CALL cp_fm_struct_release(fm_struct)
957 END IF
958
959 IF (PRESENT(fm_mat_q)) THEN
960 NULLIFY (blacs_env_q)
961 IF (my_blacs_ext) THEN
962 blacs_env_q => blacs_env_ext
963 ELSE IF (para_env_rpa%num_pe == para_env%num_pe .AND. PRESENT(qs_env)) THEN
964 CALL get_qs_env(qs_env, blacs_env=blacs_env_q)
965 ELSE
966 CALL cp_blacs_env_create(blacs_env=blacs_env_q, para_env=para_env_rpa)
967 END IF
968 NULLIFY (fm_struct)
969 CALL cp_fm_struct_create(fm_struct, context=blacs_env_q, nrow_global=dimen_ri, &
970 ncol_global=dimen_ri, para_env=para_env_rpa)
971 DO ispin = 1, SIZE(fm_mat_q)
972 CALL cp_fm_create(fm_mat_q(ispin), fm_struct, name="fm_mat_Q")
973 END DO
974
975 CALL cp_fm_struct_release(fm_struct)
976
977 IF (.NOT. (my_blacs_ext .OR. (para_env_rpa%num_pe == para_env%num_pe .AND. PRESENT(qs_env)))) &
978 CALL cp_blacs_env_release(blacs_env_q)
979 END IF
980
981 ! release blacs_env
982 IF (.NOT. my_blacs_s_ext) THEN
983 CALL cp_blacs_env_release(blacs_env)
984 ELSE
985 NULLIFY (blacs_env)
986 END IF
987
988 CALL timestop(handle)
989
990 END SUBROUTINE create_integ_mat
991
992! **************************************************************************************************
993!> \brief ...
994!> \param qs_env ...
995!> \param Erpa ...
996!> \param mp2_env ...
997!> \param para_env ...
998!> \param para_env_RPA ...
999!> \param para_env_sub ...
1000!> \param unit_nr ...
1001!> \param homo ...
1002!> \param virtual ...
1003!> \param dimen_RI ...
1004!> \param dimen_RI_red ...
1005!> \param dimen_ia ...
1006!> \param dimen_nm_gw ...
1007!> \param Eigenval ...
1008!> \param num_integ_points ...
1009!> \param num_integ_group ...
1010!> \param color_rpa_group ...
1011!> \param fm_matrix_PQ ...
1012!> \param fm_mat_S ...
1013!> \param fm_mat_Q_gemm ...
1014!> \param fm_mat_Q ...
1015!> \param fm_mat_S_gw ...
1016!> \param fm_mat_R_gw ...
1017!> \param fm_mat_S_ij_bse ...
1018!> \param fm_mat_S_ab_bse ...
1019!> \param my_do_gw ...
1020!> \param do_bse ...
1021!> \param gw_corr_lev_occ ...
1022!> \param gw_corr_lev_virt ...
1023!> \param bse_lev_virt ...
1024!> \param do_minimax_quad ...
1025!> \param do_im_time ...
1026!> \param mo_coeff ...
1027!> \param fm_matrix_L_kpoints ...
1028!> \param fm_matrix_Minv_L_kpoints ...
1029!> \param fm_matrix_Minv ...
1030!> \param fm_matrix_Minv_Vtrunc_Minv ...
1031!> \param mat_munu ...
1032!> \param mat_P_global ...
1033!> \param t_3c_M ...
1034!> \param t_3c_O ...
1035!> \param t_3c_O_compressed ...
1036!> \param t_3c_O_ind ...
1037!> \param starts_array_mc ...
1038!> \param ends_array_mc ...
1039!> \param starts_array_mc_block ...
1040!> \param ends_array_mc_block ...
1041!> \param matrix_s ...
1042!> \param do_kpoints_from_Gamma ...
1043!> \param kpoints ...
1044!> \param gd_array ...
1045!> \param color_sub ...
1046!> \param do_ri_sos_laplace_mp2 ...
1047!> \param calc_forces ...
1048! **************************************************************************************************
1049 SUBROUTINE rpa_num_int(qs_env, Erpa, mp2_env, para_env, para_env_RPA, para_env_sub, unit_nr, &
1050 homo, virtual, dimen_RI, dimen_RI_red, dimen_ia, dimen_nm_gw, &
1051 Eigenval, num_integ_points, num_integ_group, color_rpa_group, &
1052 fm_matrix_PQ, fm_mat_S, fm_mat_Q_gemm, fm_mat_Q, fm_mat_S_gw, fm_mat_R_gw, &
1053 fm_mat_S_ij_bse, fm_mat_S_ab_bse, &
1054 my_do_gw, do_bse, gw_corr_lev_occ, gw_corr_lev_virt, &
1055 bse_lev_virt, &
1056 do_minimax_quad, do_im_time, mo_coeff, &
1057 fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, &
1058 fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, mat_munu, mat_P_global, &
1059 t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
1060 starts_array_mc, ends_array_mc, &
1061 starts_array_mc_block, ends_array_mc_block, &
1062 matrix_s, do_kpoints_from_Gamma, kpoints, gd_array, color_sub, &
1063 do_ri_sos_laplace_mp2, calc_forces)
1064
1065 TYPE(qs_environment_type), POINTER :: qs_env
1066 REAL(kind=dp), INTENT(OUT) :: erpa
1067 TYPE(mp2_type) :: mp2_env
1068 TYPE(mp_para_env_type), POINTER :: para_env, para_env_rpa, para_env_sub
1069 INTEGER, INTENT(IN) :: unit_nr
1070 INTEGER, DIMENSION(:), INTENT(IN) :: homo, virtual
1071 INTEGER, INTENT(IN) :: dimen_ri, dimen_ri_red
1072 INTEGER, DIMENSION(:), INTENT(IN) :: dimen_ia
1073 INTEGER, INTENT(IN) :: dimen_nm_gw
1074 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
1075 INTENT(INOUT) :: eigenval
1076 INTEGER, INTENT(IN) :: num_integ_points, num_integ_group, &
1077 color_rpa_group
1078 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_pq
1079 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: fm_mat_s
1080 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: fm_mat_q_gemm, fm_mat_q, fm_mat_s_gw
1081 TYPE(cp_fm_type), INTENT(IN) :: fm_mat_r_gw, fm_mat_s_ij_bse, &
1082 fm_mat_s_ab_bse
1083 LOGICAL, INTENT(IN) :: my_do_gw, do_bse
1084 INTEGER, DIMENSION(:), INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt
1085 INTEGER, INTENT(IN) :: bse_lev_virt
1086 LOGICAL, INTENT(IN) :: do_minimax_quad, do_im_time
1087 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_coeff
1088 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, &
1089 fm_matrix_minv_l_kpoints, &
1090 fm_matrix_minv, &
1091 fm_matrix_minv_vtrunc_minv
1092 TYPE(dbcsr_p_type), INTENT(IN) :: mat_munu
1093 TYPE(dbcsr_p_type), INTENT(INOUT) :: mat_p_global
1094 TYPE(dbt_type), INTENT(INOUT) :: t_3c_m
1095 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :), &
1096 INTENT(INOUT) :: t_3c_o
1097 TYPE(hfx_compression_type), ALLOCATABLE, &
1098 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_compressed
1099 TYPE(block_ind_type), ALLOCATABLE, &
1100 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_ind
1101 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(IN) :: starts_array_mc, ends_array_mc, &
1102 starts_array_mc_block, &
1103 ends_array_mc_block
1104 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1105 LOGICAL :: do_kpoints_from_gamma
1106 TYPE(kpoint_type), POINTER :: kpoints
1107 TYPE(group_dist_d1_type), INTENT(IN) :: gd_array
1108 INTEGER, INTENT(IN) :: color_sub
1109 LOGICAL, INTENT(IN) :: do_ri_sos_laplace_mp2, calc_forces
1110
1111 CHARACTER(LEN=*), PARAMETER :: routinen = 'rpa_num_int'
1112
1113 COMPLEX(KIND=dp), ALLOCATABLE, &
1114 DIMENSION(:, :, :, :) :: vec_sigma_c_gw
1115 INTEGER :: count_ev_sc_gw, cut_memory, group_size_p, gw_corr_lev_tot, handle, handle3, i, &
1116 ikp_local, ispin, iter_evgw, iter_sc_gw0, j, jquad, min_bsize, mm_style, nkp, &
1117 nkp_self_energy, nmo, nspins, num_3c_repl, num_cells_dm, num_fit_points, pspin, qspin, &
1118 size_p
1119 INTEGER(int_8) :: dbcsr_nflop
1120 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: index_to_cell_3c
1121 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: cell_to_index_3c
1122 INTEGER, DIMENSION(:), POINTER :: col_blk_size, prim_blk_sizes, &
1123 ri_blk_sizes
1124 LOGICAL :: do_apply_ic_corr_to_gw, do_gw_im_time, do_ic_model, do_kpoints_cubic_rpa, &
1125 do_periodic, do_print, do_ri_sigma_x, exit_ev_gw, first_cycle, &
1126 first_cycle_periodic_correction, my_open_shell, print_ic_values
1127 LOGICAL, ALLOCATABLE, DIMENSION(:, :, :, :, :) :: has_mat_p_blocks
1128 REAL(kind=dp) :: a_scaling, alpha, dbcsr_time, e_exchange, e_exchange_corr, eps_filter, &
1129 eps_filter_im_time, ext_scaling, fermi_level_offset, fermi_level_offset_input, &
1130 my_flop_rate, omega, omega_max_fit, omega_old, tau, tau_old
1131 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: delta_corr, e_fermi, tau_tj, tau_wj, tj, &
1132 trace_qomega, vec_omega_fit_gw, wj, &
1133 wkp_w
1134 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: vec_w_gw, weights_cos_tf_t_to_w, &
1135 weights_cos_tf_w_to_t, &
1136 weights_sin_tf_t_to_w
1137 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: eigenval_last, eigenval_scf, &
1138 vec_sigma_x_gw
1139 TYPE(cp_cfm_type) :: cfm_mat_q
1140 TYPE(cp_fm_type) :: fm_mat_q_static_bse_gemm, fm_mat_ri_global_work, fm_mat_s_ia_bse, &
1141 fm_mat_work, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, fm_scaled_dm_occ_tau, &
1142 fm_scaled_dm_virt_tau
1143 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_mat_s_gw_work, fm_mat_w, &
1144 fm_mo_coeff_occ, fm_mo_coeff_virt
1145 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_mat_l_kpoints, fm_mat_minv_l_kpoints
1146 TYPE(dbcsr_p_type) :: mat_dm, mat_l, mat_m_p_munu_occ, &
1147 mat_m_p_munu_virt, mat_minvvminv
1148 TYPE(dbcsr_p_type), ALLOCATABLE, &
1149 DIMENSION(:, :, :) :: mat_p_omega
1150 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_berry_im_mo_mo, &
1151 matrix_berry_re_mo_mo
1152 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_p_omega_kp
1153 TYPE(dbcsr_type), POINTER :: mat_w, mat_work
1154 TYPE(dbt_type) :: t_3c_overl_int_ao_mo
1155 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:) :: t_3c_overl_int_gw_ao, &
1156 t_3c_overl_int_gw_ri, &
1157 t_3c_overl_nnp_ic, &
1158 t_3c_overl_nnp_ic_reflected
1159 TYPE(dgemm_counter_type) :: dgemm_counter
1160 TYPE(hfx_compression_type), ALLOCATABLE, &
1161 DIMENSION(:) :: t_3c_o_mo_compressed
1162 TYPE(im_time_force_type) :: force_data
1163 TYPE(rpa_exchange_work_type) :: exchange_work
1164 TYPE(rpa_grad_type) :: rpa_grad
1165 TYPE(rpa_sigma_type) :: rpa_sigma
1166 TYPE(two_dim_int_array), ALLOCATABLE, DIMENSION(:) :: t_3c_o_mo_ind
1167
1168 CALL timeset(routinen, handle)
1169
1170 nspins = SIZE(homo)
1171 nmo = homo(1) + virtual(1)
1172
1173 my_open_shell = (nspins == 2)
1174
1175 do_gw_im_time = my_do_gw .AND. do_im_time
1176 do_ri_sigma_x = mp2_env%ri_g0w0%do_ri_Sigma_x
1177 do_ic_model = mp2_env%ri_g0w0%do_ic_model
1178 print_ic_values = mp2_env%ri_g0w0%print_ic_values
1179 do_periodic = mp2_env%ri_g0w0%do_periodic
1180 do_kpoints_cubic_rpa = mp2_env%ri_rpa_im_time%do_im_time_kpoints
1181
1182 ! For SOS-MP2 only gemm is implemented
1183 mm_style = wfc_mm_style_gemm
1184 IF (.NOT. do_ri_sos_laplace_mp2) mm_style = mp2_env%ri_rpa%mm_style
1185
1186 IF (my_do_gw) THEN
1187 ext_scaling = 0.2_dp
1188 omega_max_fit = mp2_env%ri_g0w0%omega_max_fit
1189 fermi_level_offset_input = mp2_env%ri_g0w0%fermi_level_offset
1190 iter_evgw = mp2_env%ri_g0w0%iter_evGW
1191 iter_sc_gw0 = mp2_env%ri_g0w0%iter_sc_GW0
1192 IF ((.NOT. do_im_time)) THEN
1193 IF (iter_sc_gw0 .NE. 1 .AND. iter_evgw .NE. 1) cpabort("Mixed scGW0/evGW not implemented.")
1194 ! in case of scGW0 with the N^4 algorithm, we use the evGW code but use the DFT eigenvalues for W
1195 IF (iter_sc_gw0 .NE. 1) iter_evgw = iter_sc_gw0
1196 END IF
1197 ELSE
1198 ext_scaling = 0.0_dp
1199 iter_evgw = 1
1200 iter_sc_gw0 = 1
1201 END IF
1202
1203 IF (do_kpoints_cubic_rpa .AND. do_ri_sos_laplace_mp2) THEN
1204 cpabort("RI-SOS-Laplace-MP2 with k-point-sampling is not implemented.")
1205 END IF
1206
1207 do_apply_ic_corr_to_gw = .false.
1208 IF (mp2_env%ri_g0w0%ic_corr_list(1)%array(1) > 0.0_dp) do_apply_ic_corr_to_gw = .true.
1209
1210 IF (do_im_time) THEN
1211 cpassert(do_minimax_quad .OR. do_ri_sos_laplace_mp2)
1212
1213 group_size_p = mp2_env%ri_rpa_im_time%group_size_P
1214 cut_memory = mp2_env%ri_rpa_im_time%cut_memory
1215 eps_filter = mp2_env%ri_rpa_im_time%eps_filter
1216 eps_filter_im_time = mp2_env%ri_rpa_im_time%eps_filter* &
1217 mp2_env%ri_rpa_im_time%eps_filter_factor
1218
1219 min_bsize = mp2_env%ri_rpa_im_time%min_bsize
1220
1221 CALL alloc_im_time(qs_env, para_env, dimen_ri, dimen_ri_red, &
1222 num_integ_points, nspins, fm_mat_q(1), fm_mo_coeff_occ, fm_mo_coeff_virt, &
1223 fm_matrix_minv_l_kpoints, fm_matrix_l_kpoints, mat_p_global, &
1224 t_3c_o, matrix_s, kpoints, eps_filter_im_time, &
1225 cut_memory, nkp, num_cells_dm, num_3c_repl, &
1226 size_p, ikp_local, &
1227 index_to_cell_3c, &
1228 cell_to_index_3c, &
1229 col_blk_size, &
1230 do_ic_model, do_kpoints_cubic_rpa, &
1231 do_kpoints_from_gamma, do_ri_sigma_x, my_open_shell, &
1232 has_mat_p_blocks, wkp_w, &
1233 cfm_mat_q, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, &
1234 fm_mat_ri_global_work, fm_mat_work, fm_mo_coeff_occ_scaled, &
1235 fm_mo_coeff_virt_scaled, mat_dm, mat_l, mat_m_p_munu_occ, mat_m_p_munu_virt, &
1236 mat_minvvminv, mat_p_omega, mat_p_omega_kp, mat_work, mo_coeff, &
1237 fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, homo, nmo)
1238
1239 IF (calc_forces) CALL init_im_time_forces(force_data, fm_matrix_pq, t_3c_m, unit_nr, mp2_env, qs_env)
1240
1241 IF (my_do_gw) THEN
1242
1243 CALL dbcsr_get_info(mat_p_global%matrix, &
1244 row_blk_size=ri_blk_sizes)
1245
1246 CALL dbcsr_get_info(matrix_s(1)%matrix, &
1247 row_blk_size=prim_blk_sizes)
1248
1249 gw_corr_lev_tot = gw_corr_lev_occ(1) + gw_corr_lev_virt(1)
1250
1251 IF (.NOT. do_kpoints_cubic_rpa) THEN
1252 CALL allocate_matrices_gw_im_time(gw_corr_lev_occ, gw_corr_lev_virt, homo, nmo, &
1253 num_integ_points, unit_nr, &
1254 ri_blk_sizes, do_ic_model, &
1255 para_env, fm_mat_w, fm_mat_q(1), &
1256 mo_coeff, &
1257 t_3c_overl_int_ao_mo, t_3c_o_mo_compressed, t_3c_o_mo_ind, &
1258 t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, &
1259 starts_array_mc, ends_array_mc, &
1260 t_3c_overl_nnp_ic, t_3c_overl_nnp_ic_reflected, &
1261 matrix_s, mat_w, t_3c_o, &
1262 t_3c_o_compressed, t_3c_o_ind, &
1263 qs_env)
1264
1265 END IF
1266 END IF
1267
1268 END IF
1269 IF (do_ic_model) THEN
1270 ! image charge model only implemented for cubic scaling GW
1271 cpassert(do_gw_im_time)
1272 cpassert(.NOT. do_periodic)
1273 IF (cut_memory .NE. 1) cpabort("For IC, use MEMORY_CUT 1 in the LOW_SCALING section.")
1274 END IF
1275
1276 ALLOCATE (e_fermi(nspins))
1277 IF (do_minimax_quad .OR. do_ri_sos_laplace_mp2) THEN
1278 do_print = .NOT. do_ic_model
1279 CALL get_minimax_grid(para_env, unit_nr, homo, eigenval, num_integ_points, do_im_time, &
1280 do_ri_sos_laplace_mp2, do_print, &
1281 tau_tj, tau_wj, qs_env, do_gw_im_time, &
1282 do_kpoints_cubic_rpa, e_fermi(1), tj, wj, &
1283 weights_cos_tf_t_to_w, weights_cos_tf_w_to_t, weights_sin_tf_t_to_w, &
1284 qs_env%mp2_env%ri_g0w0%regularization_minimax)
1285
1286 !For sos_laplace_mp2 and low-scaling RPA, potentially need to store/retrieve the initial weights
1287 IF (qs_env%mp2_env%ri_rpa_im_time%keep_quad) THEN
1288 CALL keep_initial_quad(tj, wj, tau_tj, tau_wj, weights_cos_tf_t_to_w, &
1289 weights_cos_tf_w_to_t, do_ri_sos_laplace_mp2, do_im_time, &
1290 num_integ_points, unit_nr, qs_env)
1291 END IF
1292 ELSE
1293 IF (calc_forces) cpabort("Forces with Clenshaw-Curtis grid not implemented.")
1294 CALL get_clenshaw_grid(para_env, para_env_rpa, unit_nr, homo, virtual, eigenval, num_integ_points, &
1295 num_integ_group, color_rpa_group, fm_mat_s, my_do_gw, &
1296 ext_scaling, a_scaling, tj, wj)
1297 END IF
1298
1299 ! This array is needed for RPA
1300 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1301 ALLOCATE (trace_qomega(dimen_ri_red))
1302 END IF
1303
1304 IF (do_ri_sos_laplace_mp2 .AND. .NOT. do_im_time) THEN
1305 alpha = 1.0_dp
1306 ELSE IF (my_open_shell .OR. do_ri_sos_laplace_mp2) THEN
1307 alpha = 2.0_dp
1308 ELSE
1309 alpha = 4.0_dp
1310 END IF
1311 IF (my_do_gw) THEN
1312 CALL allocate_matrices_gw(vec_sigma_c_gw, color_rpa_group, dimen_nm_gw, &
1313 gw_corr_lev_occ, gw_corr_lev_virt, homo, &
1314 nmo, num_integ_group, num_integ_points, unit_nr, &
1315 gw_corr_lev_tot, num_fit_points, omega_max_fit, &
1316 do_minimax_quad, do_periodic, do_ri_sigma_x,.NOT. do_im_time, &
1317 first_cycle_periodic_correction, &
1318 a_scaling, eigenval, tj, vec_omega_fit_gw, vec_sigma_x_gw, &
1319 delta_corr, eigenval_last, eigenval_scf, vec_w_gw, &
1320 fm_mat_s_gw, fm_mat_s_gw_work, &
1321 para_env, mp2_env, kpoints, nkp, nkp_self_energy, &
1322 do_kpoints_cubic_rpa, do_kpoints_from_gamma)
1323
1324 IF (do_bse) THEN
1325
1326 CALL cp_fm_create(fm_mat_q_static_bse_gemm, fm_mat_q_gemm(1)%matrix_struct)
1327 CALL cp_fm_to_fm(fm_mat_q_gemm(1), fm_mat_q_static_bse_gemm)
1328 CALL cp_fm_set_all(fm_mat_q_static_bse_gemm, 0.0_dp)
1329
1330 END IF
1331
1332 END IF
1333
1334 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_create(rpa_grad, fm_mat_q(1), &
1335 fm_mat_s, homo, virtual, mp2_env, eigenval(:, 1, :), &
1336 unit_nr, do_ri_sos_laplace_mp2)
1337 IF (.NOT. do_im_time .AND. .NOT. do_ri_sos_laplace_mp2) &
1338 CALL exchange_work%create(qs_env, para_env_sub, mat_munu, dimen_ri_red, &
1339 fm_mat_s, fm_mat_q(1), fm_mat_q_gemm(1), homo, virtual)
1340 erpa = 0.0_dp
1341 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) e_exchange = 0.0_dp
1342 first_cycle = .true.
1343 omega_old = 0.0_dp
1344 CALL dgemm_counter_init(dgemm_counter, unit_nr, mp2_env%ri_rpa%print_dgemm_info)
1345
1346 DO count_ev_sc_gw = 1, iter_evgw
1347 dbcsr_time = 0.0_dp
1348 dbcsr_nflop = 0
1349
1350 IF (do_ic_model) cycle
1351
1352 ! reset some values, important when doing eigenvalue self-consistent GW
1353 IF (my_do_gw) THEN
1354 erpa = 0.0_dp
1355 vec_sigma_c_gw = z_zero
1356 first_cycle = .true.
1357 END IF
1358
1359 ! calculate Q_PQ(it)
1360 IF (do_im_time) THEN ! not using Imaginary time
1361
1362 IF (.NOT. do_kpoints_cubic_rpa) THEN
1363 DO ispin = 1, nspins
1364 e_fermi(ispin) = (eigenval(homo(ispin), 1, ispin) + eigenval(homo(ispin) + 1, 1, ispin))*0.5_dp
1365 END DO
1366 END IF
1367
1368 tau = 0.0_dp
1369 tau_old = 0.0_dp
1370
1371 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(/T3,A,T66,i15)") &
1372 "MEMORY_INFO| Memory cut:", cut_memory
1373 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,ES15.2)") &
1374 "SPARSITY_INFO| Eps filter for M virt/occ tensors:", eps_filter
1375 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,ES15.2)") &
1376 "SPARSITY_INFO| Eps filter for P matrix:", eps_filter_im_time
1377 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,i15)") &
1378 "SPARSITY_INFO| Minimum tensor block size:", min_bsize
1379
1380 ! for evGW, we have to ensure that mat_P_omega is zero
1381 CALL zero_mat_p_omega(mat_p_omega(:, :, 1))
1382
1383 ! compute the matrix Q(it) and Fourier transform it directly to mat_P_omega(iw)
1384 CALL compute_mat_p_omega(mat_p_omega(:, :, 1), fm_scaled_dm_occ_tau, &
1385 fm_scaled_dm_virt_tau, fm_mo_coeff_occ(1), fm_mo_coeff_virt(1), &
1386 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1387 mat_p_global, matrix_s, 1, &
1388 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
1389 starts_array_mc, ends_array_mc, &
1390 starts_array_mc_block, ends_array_mc_block, &
1391 weights_cos_tf_t_to_w, tj, tau_tj, e_fermi(1), eps_filter, alpha, &
1392 eps_filter_im_time, eigenval(:, 1, 1), nmo, &
1393 num_integ_points, cut_memory, &
1394 unit_nr, mp2_env, para_env, &
1395 qs_env, do_kpoints_from_gamma, &
1396 index_to_cell_3c, cell_to_index_3c, &
1397 has_mat_p_blocks, do_ri_sos_laplace_mp2, &
1398 dbcsr_time, dbcsr_nflop)
1399
1400 ! the same for open shell, use fm_mo_coeff_occ_beta and fm_mo_coeff_virt_beta
1401 IF (my_open_shell) THEN
1402 CALL zero_mat_p_omega(mat_p_omega(:, :, 2))
1403 CALL compute_mat_p_omega(mat_p_omega(:, :, 2), fm_scaled_dm_occ_tau, &
1404 fm_scaled_dm_virt_tau, fm_mo_coeff_occ(2), &
1405 fm_mo_coeff_virt(2), &
1406 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1407 mat_p_global, matrix_s, 2, &
1408 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
1409 starts_array_mc, ends_array_mc, &
1410 starts_array_mc_block, ends_array_mc_block, &
1411 weights_cos_tf_t_to_w, tj, tau_tj, e_fermi(2), eps_filter, alpha, &
1412 eps_filter_im_time, eigenval(:, 1, 2), nmo, &
1413 num_integ_points, cut_memory, &
1414 unit_nr, mp2_env, para_env, &
1415 qs_env, do_kpoints_from_gamma, &
1416 index_to_cell_3c, cell_to_index_3c, &
1417 has_mat_p_blocks, do_ri_sos_laplace_mp2, &
1418 dbcsr_time, dbcsr_nflop)
1419
1420 !For RPA, we sum up the P matrices. If no force needed, can clean-up the beta spin one
1421 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1422 DO j = 1, SIZE(mat_p_omega, 2)
1423 DO i = 1, SIZE(mat_p_omega, 1)
1424 CALL dbcsr_add(mat_p_omega(i, j, 1)%matrix, mat_p_omega(i, j, 2)%matrix, 1.0_dp, 1.0_dp)
1425 IF (.NOT. calc_forces) CALL dbcsr_clear(mat_p_omega(i, j, 2)%matrix)
1426 END DO
1427 END DO
1428 END IF
1429 END IF ! my_open_shell
1430
1431 END IF ! do im time
1432
1433 IF (mp2_env%ri_rpa%sigma_param /= sigma_none) THEN
1434 CALL rpa_sigma_create(rpa_sigma, mp2_env%ri_rpa%sigma_param, fm_mat_q(1), unit_nr, para_env)
1435 END IF
1436
1437 DO jquad = 1, num_integ_points
1438 IF (modulo(jquad, num_integ_group) /= color_rpa_group) cycle
1439
1440 CALL timeset(routinen//"_RPA_matrix_operations", handle3)
1441
1442 IF (do_ri_sos_laplace_mp2) THEN
1443 omega = tau_tj(jquad)
1444 ELSE
1445 IF (do_minimax_quad) THEN
1446 omega = tj(jquad)
1447 ELSE
1448 omega = a_scaling/tan(tj(jquad))
1449 END IF
1450 END IF ! do_ri_sos_laplace_mp2
1451
1452 IF (do_im_time) THEN
1453 ! in case we do imag time, we already calculated fm_mat_Q by a Fourier transform from im. time
1454
1455 IF (.NOT. (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma)) THEN
1456
1457 DO ispin = 1, SIZE(mat_p_omega, 3)
1458 CALL contract_p_omega_with_mat_l(mat_p_omega(jquad, 1, ispin)%matrix, mat_l%matrix, mat_work, &
1459 eps_filter_im_time, fm_mat_work, dimen_ri, dimen_ri_red, &
1460 fm_mat_minv_l_kpoints(1, 1), fm_mat_q(ispin))
1461 END DO
1462 END IF
1463
1464 ELSE
1465 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3, A, 1X, I3, 1X, A, 1X, I3)") &
1466 "INTEG_INFO| Started with Integration point", jquad, "of", num_integ_points
1467
1468 IF (first_cycle .AND. count_ev_sc_gw > 1) THEN
1469 IF (iter_sc_gw0 == 1) THEN
1470 DO ispin = 1, nspins
1471 CALL remove_scaling_factor_rpa(fm_mat_s(ispin), virtual(ispin), &
1472 eigenval_last(:, 1, ispin), homo(ispin), omega_old)
1473 END DO
1474 ELSE
1475 DO ispin = 1, nspins
1476 CALL remove_scaling_factor_rpa(fm_mat_s(ispin), virtual(ispin), &
1477 eigenval_scf(:, 1, ispin), homo(ispin), omega_old)
1478 END DO
1479 END IF
1480 END IF
1481
1482 IF (iter_sc_gw0 > 1) THEN
1483 DO ispin = 1, nspins
1484 CALL calc_mat_q(fm_mat_s(ispin), do_ri_sos_laplace_mp2, first_cycle, virtual(ispin), &
1485 eigenval_scf(:, 1, ispin), homo(ispin), omega, omega_old, jquad, mm_style, &
1486 dimen_ri_red, dimen_ia(ispin), alpha, fm_mat_q(ispin), &
1487 fm_mat_q_gemm(ispin), do_bse, fm_mat_q_static_bse_gemm, dgemm_counter, &
1488 num_integ_points, count_ev_sc_gw)
1489 END DO
1490
1491 ! For SOS-MP2 we need both matrices separately
1492 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1493 DO ispin = 2, nspins
1494 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))
1495 END DO
1496 END IF
1497 ELSE
1498 DO ispin = 1, nspins
1499 CALL calc_mat_q(fm_mat_s(ispin), do_ri_sos_laplace_mp2, first_cycle, virtual(ispin), &
1500 eigenval(:, 1, ispin), homo(ispin), omega, omega_old, jquad, mm_style, &
1501 dimen_ri_red, dimen_ia(ispin), alpha, fm_mat_q(ispin), &
1502 fm_mat_q_gemm(ispin), do_bse, fm_mat_q_static_bse_gemm, dgemm_counter, &
1503 num_integ_points, count_ev_sc_gw)
1504 END DO
1505
1506 ! For SOS-MP2 we need both matrices separately
1507 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1508 DO ispin = 2, nspins
1509 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))
1510 END DO
1511 END IF
1512
1513 END IF
1514
1515 END IF ! im time
1516
1517 ! Calculate RPA exchange energy correction
1518 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) THEN
1519 e_exchange_corr = 0.0_dp
1520 CALL exchange_work%compute(fm_mat_q(1), eigenval(:, 1, :), fm_mat_s, omega, e_exchange_corr, mp2_env)
1521
1522 ! Evaluate the final exchange energy correction
1523 e_exchange = e_exchange + e_exchange_corr*wj(jquad)
1524 END IF
1525
1526 ! for developing Sigma functional closed and open shell are taken cared for
1527 IF (mp2_env%ri_rpa%sigma_param /= sigma_none) THEN
1528 CALL rpa_sigma_matrix_spectral(rpa_sigma, fm_mat_q(1), wj(jquad), para_env_rpa)
1529 END IF
1530
1531 IF (do_ri_sos_laplace_mp2) THEN
1532
1533 CALL sos_mp2_postprocessing(fm_mat_q, erpa, tau_wj(jquad))
1534
1535 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_matrix_operations(mp2_env, rpa_grad, do_ri_sos_laplace_mp2, &
1536 fm_mat_q, fm_mat_q_gemm, dgemm_counter, fm_mat_s, omega, homo, virtual, &
1537 eigenval(:, 1, :), tau_wj(jquad), unit_nr)
1538 ELSE
1539 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_copy_q(fm_mat_q(1), rpa_grad)
1540
1541 CALL q_trace_and_add_unit_matrix(dimen_ri_red, trace_qomega, fm_mat_q(1))
1542
1543 IF (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma) THEN
1544 CALL invert_eps_compute_w_and_erpa_kp(dimen_ri, num_integ_points, jquad, nkp, count_ev_sc_gw, para_env, &
1545 erpa, tau_tj, tj, wj, weights_cos_tf_w_to_t, &
1546 wkp_w, do_gw_im_time, do_ri_sigma_x, do_kpoints_from_gamma, &
1547 cfm_mat_q, ikp_local, &
1548 mat_p_omega(:, :, 1), mat_p_omega_kp, qs_env, eps_filter_im_time, unit_nr, &
1549 kpoints, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, &
1550 fm_mat_w, fm_mat_ri_global_work, mat_minvvminv, &
1551 fm_matrix_minv, fm_matrix_minv_vtrunc_minv)
1552 ELSE
1553 CALL compute_erpa_by_freq_int(dimen_ri_red, trace_qomega, fm_mat_q(1), para_env_rpa, erpa, wj(jquad))
1554 END IF
1555
1556 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_matrix_operations(mp2_env, rpa_grad, do_ri_sos_laplace_mp2, &
1557 fm_mat_q, fm_mat_q_gemm, dgemm_counter, fm_mat_s, omega, homo, virtual, &
1558 eigenval(:, 1, :), wj(jquad), unit_nr)
1559 END IF ! do_ri_sos_laplace_mp2
1560
1561 ! save omega and reset the first_cycle flag
1562 first_cycle = .false.
1563 omega_old = omega
1564
1565 CALL timestop(handle3)
1566
1567 IF (my_do_gw) THEN
1568
1569 CALL get_fermi_level_offset(fermi_level_offset, fermi_level_offset_input, eigenval(:, 1, :), homo)
1570
1571 ! do_im_time = TRUE means low-scaling calculation
1572 IF (do_im_time) THEN
1573 ! only for molecules
1574 IF (.NOT. (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma)) THEN
1575 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, &
1576 tj, tau_tj, weights_cos_tf_w_to_t, jquad, omega)
1577 END IF
1578 ELSE
1579 CALL compute_gw_self_energy(vec_sigma_c_gw, dimen_nm_gw, dimen_ri_red, gw_corr_lev_occ, &
1580 gw_corr_lev_virt, homo, jquad, nmo, num_fit_points, &
1581 do_im_time, do_periodic, first_cycle_periodic_correction, &
1582 fermi_level_offset, &
1583 omega, eigenval(:, 1, :), delta_corr, vec_omega_fit_gw, vec_w_gw, wj, &
1584 fm_mat_q(1), fm_mat_r_gw, fm_mat_s_gw, &
1585 fm_mat_s_gw_work, mo_coeff(1), para_env, &
1586 para_env_rpa, matrix_berry_im_mo_mo, matrix_berry_re_mo_mo, &
1587 kpoints, qs_env, mp2_env)
1588 END IF
1589 END IF
1590
1591 IF (unit_nr > 0) CALL m_flush(unit_nr)
1592 CALL para_env%sync() ! sync to see output
1593
1594 END DO ! jquad
1595
1596 IF (mp2_env%ri_rpa%sigma_param /= sigma_none) THEN
1597 CALL finalize_rpa_sigma(rpa_sigma, unit_nr, mp2_env%ri_rpa%e_sigma_corr, para_env, do_minimax_quad)
1598 IF (do_minimax_quad) mp2_env%ri_rpa%e_sigma_corr = mp2_env%ri_rpa%e_sigma_corr/2.0_dp
1599 CALL para_env%sum(mp2_env%ri_rpa%e_sigma_corr)
1600 END IF
1601
1602 CALL para_env%sum(erpa)
1603
1604 IF (.NOT. (do_ri_sos_laplace_mp2)) THEN
1605 erpa = erpa/(pi*2.0_dp)
1606 IF (do_minimax_quad) erpa = erpa/2.0_dp
1607 END IF
1608
1609 IF (mp2_env%ri_rpa%exchange_correction /= rpa_exchange_none) THEN
1610 CALL para_env%sum(e_exchange)
1611 e_exchange = e_exchange/(pi*2.0_dp)
1612 IF (do_minimax_quad) e_exchange = e_exchange/2.0_dp
1613 mp2_env%ri_rpa%ener_exchange = e_exchange
1614 END IF
1615
1616 IF (calc_forces .AND. do_ri_sos_laplace_mp2 .AND. do_im_time) THEN
1617 IF (my_open_shell) THEN
1618 pspin = 1
1619 qspin = 2
1620 CALL calc_laplace_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1621 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), fm_scaled_dm_occ_tau, &
1622 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
1623 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1624 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1625 ends_array_mc_block, num_integ_points, nmo, eigenval(:, 1, :), &
1626 tau_tj, tau_wj, cut_memory, pspin, qspin, my_open_shell, &
1627 unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
1628 pspin = 2
1629 qspin = 1
1630 CALL calc_laplace_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1631 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), fm_scaled_dm_occ_tau, &
1632 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
1633 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1634 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1635 ends_array_mc_block, num_integ_points, nmo, eigenval(:, 1, :), &
1636 tau_tj, tau_wj, cut_memory, pspin, qspin, my_open_shell, &
1637 unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
1638
1639 ELSE
1640 pspin = 1
1641 qspin = 1
1642 CALL calc_laplace_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1643 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), fm_scaled_dm_occ_tau, &
1644 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
1645 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1646 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1647 ends_array_mc_block, num_integ_points, nmo, eigenval(:, 1, :), &
1648 tau_tj, tau_wj, cut_memory, pspin, qspin, my_open_shell, &
1649 unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
1650 END IF
1651 CALL calc_post_loop_forces(force_data, unit_nr, qs_env)
1652 END IF !laplace SOS-MP2
1653
1654 IF (calc_forces .AND. do_im_time .AND. .NOT. do_ri_sos_laplace_mp2) THEN
1655 DO ispin = 1, nspins
1656 CALL calc_rpa_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1657 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), fm_scaled_dm_occ_tau, &
1658 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
1659 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1660 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1661 ends_array_mc_block, num_integ_points, nmo, eigenval(:, 1, :), &
1662 e_fermi(ispin), weights_cos_tf_t_to_w, weights_cos_tf_w_to_t, tj, &
1663 wj, tau_tj, cut_memory, ispin, my_open_shell, unit_nr, dbcsr_time, &
1664 dbcsr_nflop, mp2_env, qs_env)
1665 END DO
1666 CALL calc_post_loop_forces(force_data, unit_nr, qs_env)
1667 END IF
1668
1669 IF (do_im_time) THEN
1670
1671 my_flop_rate = real(dbcsr_nflop, dp)/(1.0e09_dp*dbcsr_time)
1672 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(/T3,A,T73,ES8.2)") &
1673 "PERFORMANCE| DBCSR total number of flops:", real(dbcsr_nflop*para_env%num_pe, dp)
1674 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,F15.2)") &
1675 "PERFORMANCE| DBCSR total execution time:", dbcsr_time
1676 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,F15.2)") &
1677 "PERFORMANCE| DBCSR flop rate (Gflops / MPI rank):", my_flop_rate
1678
1679 ELSE
1680
1681 CALL dgemm_counter_write(dgemm_counter, para_env)
1682
1683 END IF
1684
1685 ! GW: for low-scaling calculation: Compute self-energy Sigma(i*tau), Sigma(i*omega)
1686 ! for low-scaling and ordinary-scaling: analytic continuation from Sigma(iw) -> Sigma(w)
1687 ! and correction of quasiparticle energies e_n^GW
1688 IF (my_do_gw) THEN
1689
1690 CALL compute_qp_energies(vec_sigma_c_gw, count_ev_sc_gw, gw_corr_lev_occ, &
1691 gw_corr_lev_tot, gw_corr_lev_virt, homo, &
1692 nmo, num_fit_points, num_integ_points, &
1693 unit_nr, do_apply_ic_corr_to_gw, do_im_time, &
1694 do_periodic, do_ri_sigma_x, first_cycle_periodic_correction, &
1695 e_fermi, eps_filter, fermi_level_offset, &
1696 delta_corr, eigenval, &
1697 eigenval_last, eigenval_scf, iter_sc_gw0, exit_ev_gw, tau_tj, tj, &
1698 vec_omega_fit_gw, vec_sigma_x_gw, mp2_env%ri_g0w0%ic_corr_list, &
1699 weights_cos_tf_t_to_w, weights_sin_tf_t_to_w, &
1700 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, fm_mo_coeff_occ, &
1701 fm_mo_coeff_virt, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, &
1702 mo_coeff(1), fm_mat_w, para_env, para_env_rpa, mat_dm, mat_minvvminv, &
1703 t_3c_o, t_3c_m, t_3c_overl_int_ao_mo, t_3c_o_compressed, t_3c_o_mo_compressed, &
1704 t_3c_o_ind, t_3c_o_mo_ind, &
1705 t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, &
1706 matrix_berry_im_mo_mo, matrix_berry_re_mo_mo, mat_w, matrix_s, &
1707 kpoints, mp2_env, qs_env, nkp_self_energy, do_kpoints_cubic_rpa, &
1708 starts_array_mc, ends_array_mc)
1709
1710 ! if HOMO-LUMO gap differs by less than mp2_env%ri_g0w0%eps_ev_sc_iter, exit ev sc GW loop
1711 IF (exit_ev_gw) EXIT
1712
1713 END IF ! my_do_gw if
1714
1715 END DO ! evGW loop
1716
1717 IF (do_ic_model) THEN
1718
1719 IF (my_open_shell) THEN
1720
1721 CALL calculate_ic_correction(eigenval(:, 1, 1), mat_minvvminv%matrix, &
1722 t_3c_overl_nnp_ic(1), t_3c_overl_nnp_ic_reflected(1), &
1723 gw_corr_lev_tot, &
1724 gw_corr_lev_occ(1), gw_corr_lev_virt(1), homo(1), unit_nr, &
1725 print_ic_values, para_env, do_alpha=.true.)
1726
1727 CALL calculate_ic_correction(eigenval(:, 1, 2), mat_minvvminv%matrix, &
1728 t_3c_overl_nnp_ic(2), t_3c_overl_nnp_ic_reflected(2), &
1729 gw_corr_lev_tot, &
1730 gw_corr_lev_occ(2), gw_corr_lev_virt(2), homo(2), unit_nr, &
1731 print_ic_values, para_env, do_beta=.true.)
1732
1733 ELSE
1734
1735 CALL calculate_ic_correction(eigenval(:, 1, 1), mat_minvvminv%matrix, &
1736 t_3c_overl_nnp_ic(1), t_3c_overl_nnp_ic_reflected(1), &
1737 gw_corr_lev_tot, &
1738 gw_corr_lev_occ(1), gw_corr_lev_virt(1), homo(1), unit_nr, &
1739 print_ic_values, para_env)
1740
1741 END IF
1742
1743 END IF
1744
1745 ! postprocessing after GW for Bethe-Salpeter
1746 IF (do_bse) THEN
1747 ! Check used GW flavor; in Case of evGW we use W0 for BSE
1748 ! Use environment variable, since local iter_evGW is overwritten if evGW0 is invoked
1749 IF (mp2_env%ri_g0w0%iter_evGW > 1) THEN
1750 IF (unit_nr > 0) THEN
1751 CALL cp_warn(__location__, &
1752 "BSE@evGW applies W0, i.e. screening with DFT energies to the BSE!")
1753 END IF
1754 END IF
1755 ! Create a copy of fm_mat_S for usage in BSE
1756 CALL cp_fm_create(fm_mat_s_ia_bse, fm_mat_s(1)%matrix_struct)
1757 CALL cp_fm_to_fm(fm_mat_s(1), fm_mat_s_ia_bse)
1758 ! Remove energy/frequency factor from 3c-Integral for BSE
1759 IF (iter_sc_gw0 == 1) THEN
1760 CALL remove_scaling_factor_rpa(fm_mat_s_ia_bse, virtual(1), &
1761 eigenval_last(:, 1, 1), homo(1), omega)
1762 ELSE
1763 CALL remove_scaling_factor_rpa(fm_mat_s_ia_bse, virtual(1), &
1764 eigenval_scf(:, 1, 1), homo(1), omega)
1765 END IF
1766 ! Main routine for all BSE postprocessing
1767 CALL start_bse_calculation(fm_mat_s_ia_bse, fm_mat_s_ij_bse, fm_mat_s_ab_bse, &
1768 fm_mat_q_static_bse_gemm, &
1769 eigenval, eigenval_scf, &
1770 homo, virtual, dimen_ri, dimen_ri_red, bse_lev_virt, &
1771 gd_array, color_sub, mp2_env, qs_env, mo_coeff, unit_nr)
1772 ! Release BSE-copy of fm_mat_S
1773 CALL cp_fm_release(fm_mat_s_ia_bse)
1774 END IF
1775
1776 IF (my_do_gw) THEN
1777 CALL deallocate_matrices_gw(fm_mat_s_gw_work, vec_w_gw, vec_sigma_c_gw, vec_omega_fit_gw, &
1778 mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw, &
1779 eigenval_last, eigenval_scf, do_periodic, matrix_berry_re_mo_mo, matrix_berry_im_mo_mo, &
1780 kpoints, vec_sigma_x_gw,.NOT. do_im_time)
1781 END IF
1782
1783 IF (do_im_time) THEN
1784
1785 CALL dealloc_im_time(fm_mo_coeff_occ, fm_mo_coeff_virt, &
1786 fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, index_to_cell_3c, &
1787 cell_to_index_3c, do_ic_model, &
1788 do_kpoints_cubic_rpa, do_kpoints_from_gamma, do_ri_sigma_x, &
1789 has_mat_p_blocks, &
1790 wkp_w, cfm_mat_q, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, &
1791 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, fm_mat_ri_global_work, fm_mat_work, &
1792 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, mat_dm, mat_l, &
1793 mat_minvvminv, mat_p_omega, mat_p_omega_kp, &
1794 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, mat_work, qs_env)
1795
1796 IF (my_do_gw) THEN
1797 CALL deallocate_matrices_gw_im_time(weights_cos_tf_w_to_t, weights_sin_tf_t_to_w, do_ic_model, &
1798 do_kpoints_cubic_rpa, fm_mat_w, &
1799 t_3c_overl_int_ao_mo, t_3c_o_mo_compressed, t_3c_o_mo_ind, &
1800 t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, &
1801 t_3c_overl_nnp_ic, t_3c_overl_nnp_ic_reflected, &
1802 mat_w, qs_env)
1803 END IF
1804
1805 END IF
1806
1807 IF (.NOT. do_im_time .AND. .NOT. do_ri_sos_laplace_mp2) CALL exchange_work%release()
1808
1809 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1810 DEALLOCATE (tj)
1811 DEALLOCATE (wj)
1812 DEALLOCATE (trace_qomega)
1813 END IF
1814
1815 IF (do_im_time .OR. do_ri_sos_laplace_mp2) THEN
1816 DEALLOCATE (tau_tj)
1817 DEALLOCATE (tau_wj)
1818 END IF
1819
1820 IF (do_im_time .AND. calc_forces) THEN
1821 CALL im_time_force_release(force_data)
1822 END IF
1823
1824 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_finalize(rpa_grad, mp2_env, para_env_sub, para_env, &
1825 qs_env, gd_array, color_sub, do_ri_sos_laplace_mp2, &
1826 homo, virtual)
1827
1828 CALL timestop(handle)
1829
1830 END SUBROUTINE rpa_num_int
1831
1832END 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:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
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:808
cp_dbcsr_api::dbcsr_clear
subroutine, public dbcsr_clear(matrix)
...
Definition cp_dbcsr_api.F:302
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
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:167
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_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:528
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
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:1071
input_constants::sigma_none
integer, parameter, public sigma_none
Definition input_constants.F:1335
input_constants::rpa_exchange_sosex
integer, parameter, public rpa_exchange_sosex
Definition input_constants.F:1071
input_constants::wfc_mm_style_gemm
integer, parameter, public wfc_mm_style_gemm
Definition input_constants.F:1060
input_constants::rpa_exchange_axk
integer, parameter, public rpa_exchange_axk
Definition input_constants.F:1071
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:443
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:131
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:2027
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, 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, 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:526
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:1428
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:2211
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:3908
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:68
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
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:113
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:368
hfx_types::hfx_compression_type
Definition hfx_types.F:352
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
message_passing::mp_comm_type
Definition message_passing.F:189
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
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