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rpa_main.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 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, ren2011, ren2013, wilhelm2016a, wilhelm2016b, &
20 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_fm_basic_linalg, ONLY: cp_fm_scale_and_add
27 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
28 cp_fm_struct_release,&
29 cp_fm_struct_type
30 USE cp_fm_types, ONLY: cp_fm_create,&
31 cp_fm_release,&
32 cp_fm_set_all,&
33 cp_fm_to_fm,&
34 cp_fm_type
35 USE dbcsr_api, ONLY: dbcsr_add,&
36 dbcsr_clear,&
37 dbcsr_get_info,&
38 dbcsr_p_type,&
39 dbcsr_release,&
40 dbcsr_type
41 USE dbt_api, ONLY: dbt_type
42 USE dgemm_counter_types, ONLY: dgemm_counter_init,&
43 dgemm_counter_type,&
44 dgemm_counter_write
45 USE group_dist_types, ONLY: create_group_dist,&
46 get_group_dist,&
47 group_dist_d1_type,&
48 maxsize,&
49 release_group_dist
50 USE hfx_types, ONLY: block_ind_type,&
51 hfx_compression_type
52 USE input_constants, ONLY: wfc_mm_style_gemm
53 USE kinds, ONLY: dp,&
54 int_8
55 USE kpoint_types, ONLY: kpoint_type
56 USE machine, ONLY: m_flush,&
57 m_memory
58 USE mathconstants, ONLY: pi,&
59 z_zero
60 USE message_passing, ONLY: mp_comm_type,&
61 mp_para_env_release,&
62 mp_para_env_type
63 USE minimax_exp, ONLY: check_exp_minimax_range
64 USE mp2_grids, ONLY: get_clenshaw_grid,&
65 get_minimax_grid
66 USE mp2_laplace, ONLY: sos_mp2_postprocessing
67 USE mp2_ri_grad_util, ONLY: array2fm
68 USE mp2_types, ONLY: mp2_type,&
69 three_dim_real_array,&
70 two_dim_int_array,&
71 two_dim_real_array
72 USE qs_environment_types, ONLY: get_qs_env,&
73 qs_environment_type
74 USE rpa_axk, ONLY: compute_axk_ener
75 USE rpa_grad, ONLY: rpa_grad_copy_q,&
76 rpa_grad_create,&
77 rpa_grad_finalize,&
78 rpa_grad_matrix_operations,&
79 rpa_grad_needed_mem,&
80 rpa_grad_type
81 USE rpa_gw, ONLY: allocate_matrices_gw,&
82 allocate_matrices_gw_im_time,&
83 compute_gw_self_energy,&
84 compute_qp_energies,&
85 compute_w_cubic_gw,&
86 deallocate_matrices_gw,&
87 deallocate_matrices_gw_im_time,&
88 get_fermi_level_offset
89 USE rpa_gw_ic, ONLY: calculate_ic_correction
90 USE rpa_gw_kpoints_util, ONLY: get_bandstruc_and_k_dependent_mos,&
91 invert_eps_compute_w_and_erpa_kp
92 USE rpa_im_time, ONLY: compute_mat_p_omega,&
93 zero_mat_p_omega
94 USE rpa_im_time_force_methods, ONLY: calc_laplace_loop_forces,&
95 calc_post_loop_forces,&
96 calc_rpa_loop_forces,&
97 init_im_time_forces,&
98 keep_initial_quad
99 USE rpa_im_time_force_types, ONLY: im_time_force_release,&
100 im_time_force_type
101 USE rpa_util, ONLY: q_trace_and_add_unit_matrix,&
102 alloc_im_time,&
103 calc_mat_q,&
104 compute_erpa_by_freq_int,&
105 contract_p_omega_with_mat_l,&
106 dealloc_im_time,&
107 remove_scaling_factor_rpa
108 USE util, ONLY: get_limit
109#include "./base/base_uses.f90"
110
111 IMPLICIT NONE
112
113 PRIVATE
114
115 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rpa_main'
116
117 PUBLIC :: rpa_ri_compute_en
118
119CONTAINS
120
121! **************************************************************************************************
122!> \brief ...
123!> \param qs_env ...
124!> \param Erpa ...
125!> \param mp2_env ...
126!> \param BIb_C ...
127!> \param BIb_C_gw ...
128!> \param BIb_C_bse_ij ...
129!> \param BIb_C_bse_ab ...
130!> \param para_env ...
131!> \param para_env_sub ...
132!> \param color_sub ...
133!> \param gd_array ...
134!> \param gd_B_virtual ...
135!> \param gd_B_all ...
136!> \param gd_B_occ_bse ...
137!> \param gd_B_virt_bse ...
138!> \param mo_coeff ...
139!> \param fm_matrix_PQ ...
140!> \param fm_matrix_L_kpoints ...
141!> \param fm_matrix_Minv_L_kpoints ...
142!> \param fm_matrix_Minv ...
143!> \param fm_matrix_Minv_Vtrunc_Minv ...
144!> \param kpoints ...
145!> \param Eigenval ...
146!> \param nmo ...
147!> \param homo ...
148!> \param dimen_RI ...
149!> \param dimen_RI_red ...
150!> \param gw_corr_lev_occ ...
151!> \param gw_corr_lev_virt ...
152!> \param unit_nr ...
153!> \param do_ri_sos_laplace_mp2 ...
154!> \param my_do_gw ...
155!> \param do_im_time ...
156!> \param do_bse ...
157!> \param matrix_s ...
158!> \param mat_munu ...
159!> \param mat_P_global ...
160!> \param t_3c_M ...
161!> \param t_3c_O ...
162!> \param t_3c_O_compressed ...
163!> \param t_3c_O_ind ...
164!> \param starts_array_mc ...
165!> \param ends_array_mc ...
166!> \param starts_array_mc_block ...
167!> \param ends_array_mc_block ...
168!> \param calc_forces ...
169! **************************************************************************************************
170 SUBROUTINE rpa_ri_compute_en(qs_env, Erpa, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, &
171 para_env, para_env_sub, color_sub, &
172 gd_array, gd_B_virtual, gd_B_all, gd_B_occ_bse, gd_B_virt_bse, &
173 mo_coeff, fm_matrix_PQ, fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, &
174 fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, kpoints, &
175 Eigenval, nmo, homo, dimen_RI, dimen_RI_red, gw_corr_lev_occ, gw_corr_lev_virt, &
176 unit_nr, do_ri_sos_laplace_mp2, my_do_gw, do_im_time, do_bse, matrix_s, &
177 mat_munu, mat_P_global, &
178 t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
179 starts_array_mc, ends_array_mc, &
180 starts_array_mc_block, ends_array_mc_block, calc_forces)
181
182 TYPE(qs_environment_type), POINTER :: qs_env
183 REAL(kind=dp), INTENT(OUT) :: erpa
184 TYPE(mp2_type), INTENT(INOUT) :: mp2_env
185 TYPE(three_dim_real_array), DIMENSION(:), &
186 INTENT(INOUT) :: bib_c, bib_c_gw
187 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
188 INTENT(INOUT) :: bib_c_bse_ij, bib_c_bse_ab
189 TYPE(mp_para_env_type), POINTER :: para_env, para_env_sub
190 INTEGER, INTENT(INOUT) :: color_sub
191 TYPE(group_dist_d1_type), INTENT(INOUT) :: gd_array
192 TYPE(group_dist_d1_type), DIMENSION(:), &
193 INTENT(INOUT) :: gd_b_virtual
194 TYPE(group_dist_d1_type), INTENT(INOUT) :: gd_b_all, gd_b_occ_bse, gd_b_virt_bse
195 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_coeff
196 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_pq
197 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, &
198 fm_matrix_minv_l_kpoints, &
199 fm_matrix_minv, &
200 fm_matrix_minv_vtrunc_minv
201 TYPE(kpoint_type), POINTER :: kpoints
202 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
203 INTENT(INOUT) :: eigenval
204 INTEGER, INTENT(IN) :: nmo
205 INTEGER, DIMENSION(:), INTENT(IN) :: homo
206 INTEGER, INTENT(IN) :: dimen_ri, dimen_ri_red
207 INTEGER, DIMENSION(:), INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt
208 INTEGER, INTENT(IN) :: unit_nr
209 LOGICAL, INTENT(IN) :: do_ri_sos_laplace_mp2, my_do_gw, &
210 do_im_time, do_bse
211 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
212 TYPE(dbcsr_p_type), INTENT(IN) :: mat_munu
213 TYPE(dbcsr_p_type), INTENT(INOUT) :: mat_p_global
214 TYPE(dbt_type) :: t_3c_m
215 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_o
216 TYPE(hfx_compression_type), ALLOCATABLE, &
217 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_compressed
218 TYPE(block_ind_type), ALLOCATABLE, &
219 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_ind
220 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(IN) :: starts_array_mc, ends_array_mc, &
221 starts_array_mc_block, &
222 ends_array_mc_block
223 LOGICAL, INTENT(IN) :: calc_forces
224
225 CHARACTER(LEN=*), PARAMETER :: routinen = 'rpa_ri_compute_en'
226
227 INTEGER :: best_integ_group_size, best_num_integ_point, color_rpa_group, dimen_homo_square, &
228 dimen_nm_gw, dimen_virt_square, handle, handle2, handle3, ierr, iib, &
229 input_num_integ_groups, integ_group_size, ispin, jjb, min_integ_group_size, &
230 my_ab_comb_bse_end, my_ab_comb_bse_size, my_ab_comb_bse_start, my_group_l_end, &
231 my_group_l_size, my_group_l_start, my_ij_comb_bse_end, my_ij_comb_bse_size, &
232 my_ij_comb_bse_start, my_nm_gw_end, my_nm_gw_size, my_nm_gw_start, ncol_block_mat, &
233 ngroup, nrow_block_mat, nspins, num_integ_group, num_integ_points, pos_integ_group
234 INTEGER(KIND=int_8) :: mem
235 INTEGER, ALLOCATABLE, DIMENSION(:) :: dimen_ia, my_ia_end, my_ia_size, &
236 my_ia_start, virtual
237 LOGICAL :: do_kpoints_from_gamma, do_minimax_quad, &
238 my_open_shell, skip_integ_group_opt
239 REAL(kind=dp) :: allowed_memory, avail_mem, e_range, emax, emin, mem_for_iak, mem_for_qk, &
240 mem_min, mem_per_group, mem_per_rank, mem_per_repl, mem_real
241 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: eigenval_kp
242 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_mat_q, fm_mat_q_gemm, fm_mat_s, &
243 fm_mat_s_gw
244 TYPE(cp_fm_type), DIMENSION(1) :: fm_mat_r_gw, fm_mat_s_ab_bse, &
245 fm_mat_s_ij_bse
246 TYPE(mp_para_env_type), POINTER :: para_env_rpa
247 TYPE(two_dim_real_array), ALLOCATABLE, &
248 DIMENSION(:) :: bib_c_2d, bib_c_2d_gw
249 TYPE(two_dim_real_array), DIMENSION(1) :: bib_c_2d_bse_ab, bib_c_2d_bse_ij
250
251 CALL timeset(routinen, handle)
252
253 CALL cite_reference(delben2013)
254 CALL cite_reference(delben2015)
255
256 IF (mp2_env%ri_rpa%do_ri_axk) THEN
257 CALL cite_reference(bates2013)
258 END IF
259 IF (mp2_env%ri_rpa%do_rse) THEN
260 CALL cite_reference(ren2011)
261 CALL cite_reference(ren2013)
262 END IF
263
264 IF (my_do_gw) THEN
265 CALL cite_reference(wilhelm2016a)
266 CALL cite_reference(wilhelm2017)
267 CALL cite_reference(wilhelm2018)
268 END IF
269
270 IF (do_im_time) THEN
271 CALL cite_reference(wilhelm2016b)
272 END IF
273
274 nspins = SIZE(homo)
275 my_open_shell = (nspins == 2)
276 ALLOCATE (virtual(nspins), dimen_ia(nspins), my_ia_end(nspins), my_ia_start(nspins), my_ia_size(nspins))
277 virtual(:) = nmo - homo(:)
278 dimen_ia(:) = virtual(:)*homo(:)
279
280 ALLOCATE (eigenval_kp(nmo, 1, nspins))
281 eigenval_kp(:, 1, :) = eigenval(:, :)
282
283 IF (do_im_time) mp2_env%ri_rpa%minimax_quad = .true.
284 do_minimax_quad = mp2_env%ri_rpa%minimax_quad
285
286 IF (do_ri_sos_laplace_mp2) THEN
287 num_integ_points = mp2_env%ri_laplace%n_quadrature
288 input_num_integ_groups = mp2_env%ri_laplace%num_integ_groups
289
290 ! check the range for the minimax approximation
291 e_range = mp2_env%e_range
292 IF (mp2_env%e_range <= 1.0_dp .OR. mp2_env%e_gap <= 0.0_dp) THEN
293 emin = huge(dp)
294 emax = 0.0_dp
295 DO ispin = 1, nspins
296 IF (homo(ispin) > 0) THEN
297 emin = min(emin, 2.0_dp*(eigenval(homo(ispin) + 1, ispin) - eigenval(homo(ispin), ispin)))
298 emax = max(emax, 2.0_dp*(maxval(eigenval(:, ispin)) - minval(eigenval(:, ispin))))
299 END IF
300 END DO
301 e_range = emax/emin
302 END IF
303 IF (e_range < 2.0_dp) e_range = 2.0_dp
304 ierr = 0
305 CALL check_exp_minimax_range(num_integ_points, e_range, ierr)
306 IF (ierr /= 0) THEN
307 jjb = num_integ_points - 1
308 DO iib = 1, jjb
309 num_integ_points = num_integ_points - 1
310 ierr = 0
311 CALL check_exp_minimax_range(num_integ_points, e_range, ierr)
312 IF (ierr == 0) EXIT
313 END DO
314 END IF
315 cpassert(num_integ_points >= 1)
316 ELSE
317 num_integ_points = mp2_env%ri_rpa%rpa_num_quad_points
318 input_num_integ_groups = mp2_env%ri_rpa%rpa_num_integ_groups
319
320 IF (my_do_gw .AND. do_minimax_quad) THEN
321 IF (num_integ_points > 34) THEN
322 IF (unit_nr > 0) &
323 CALL cp_warn(__location__, &
324 "The required number of quadrature point exceeds the maximum possible in the "// &
325 "Minimax quadrature scheme. The number of quadrature point has been reset to 30.")
326 num_integ_points = 30
327 END IF
328 ELSE
329 IF (do_minimax_quad .AND. num_integ_points > 20) THEN
330 IF (unit_nr > 0) &
331 CALL cp_warn(__location__, &
332 "The required number of quadrature point exceeds the maximum possible in the "// &
333 "Minimax quadrature scheme. The number of quadrature point has been reset to 20.")
334 num_integ_points = 20
335 END IF
336 END IF
337 END IF
338 allowed_memory = mp2_env%mp2_memory
339
340 CALL get_group_dist(gd_array, color_sub, my_group_l_start, my_group_l_end, my_group_l_size)
341
342 ngroup = para_env%num_pe/para_env_sub%num_pe
343
344 ! for imaginary time or periodic GW or BSE, we use all processors for a single frequency/time point
345 IF (do_im_time .OR. mp2_env%ri_g0w0%do_periodic .OR. do_bse) THEN
346
347 integ_group_size = ngroup
348 best_num_integ_point = num_integ_points
349
350 ELSE
351
352 ! Calculate available memory and create integral group according to that
353 ! mem_for_iaK is the memory needed for storing the 3 centre integrals
354 mem_for_iak = real(sum(dimen_ia), kind=dp)*dimen_ri_red*8.0_dp/(1024_dp**2)
355 mem_for_qk = real(dimen_ri_red, kind=dp)*nspins*dimen_ri_red*8.0_dp/(1024_dp**2)
356
357 CALL m_memory(mem)
358 mem_real = (mem + 1024*1024 - 1)/(1024*1024)
359 CALL para_env%min(mem_real)
360
361 mem_per_rank = 0.0_dp
362
363 ! B_ia_P
364 mem_per_repl = mem_for_iak
365 ! Q (regular and for dgemm)
366 mem_per_repl = mem_per_repl + 2.0_dp*mem_for_qk
367
368 IF (calc_forces) CALL rpa_grad_needed_mem(homo, virtual, dimen_ri_red, mem_per_rank, mem_per_repl, do_ri_sos_laplace_mp2)
369
370 mem_min = mem_per_repl/para_env%num_pe + mem_per_rank
371
372 IF (unit_nr > 0) THEN
373 WRITE (unit_nr, '(T3,A,T68,F9.2,A4)') 'RI_INFO| Minimum required memory per MPI process:', mem_min, ' MiB'
374 WRITE (unit_nr, '(T3,A,T68,F9.2,A4)') 'RI_INFO| Available memory per MPI process:', mem_real, ' MiB'
375 END IF
376
377 ! Use only the allowed amount of memory
378 mem_real = min(mem_real, allowed_memory)
379 ! For the memory estimate, we require the amount of required memory per replication group and the available memory
380 mem_real = mem_real - mem_per_rank
381
382 mem_per_group = mem_real*para_env_sub%num_pe
383
384 ! here we try to find the best rpa/laplace group size
385 skip_integ_group_opt = .false.
386
387 ! Check the input number of integration groups
388 IF (input_num_integ_groups > 0) THEN
389 IF (mod(num_integ_points, input_num_integ_groups) == 0) THEN
390 IF (mod(ngroup, input_num_integ_groups) == 0) THEN
391 best_integ_group_size = ngroup/input_num_integ_groups
392 best_num_integ_point = num_integ_points/input_num_integ_groups
393 skip_integ_group_opt = .true.
394 ELSE
395 IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Total number of groups not multiple of NUM_INTEG_GROUPS'
396 END IF
397 ELSE
398 IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'NUM_QUAD_POINTS not multiple of NUM_INTEG_GROUPS'
399 END IF
400 END IF
401
402 IF (.NOT. skip_integ_group_opt) THEN
403 best_integ_group_size = ngroup
404 best_num_integ_point = num_integ_points
405
406 min_integ_group_size = max(1, ngroup/num_integ_points)
407
408 integ_group_size = min_integ_group_size - 1
409 DO iib = min_integ_group_size + 1, ngroup
410 integ_group_size = integ_group_size + 1
411
412 ! check that the ngroup is a multiple of integ_group_size
413 IF (mod(ngroup, integ_group_size) /= 0) cycle
414
415 ! check for memory
416 avail_mem = integ_group_size*mem_per_group
417 IF (avail_mem < mem_per_repl) cycle
418
419 ! check that the integration groups have the same size
420 num_integ_group = ngroup/integ_group_size
421 IF (mod(num_integ_points, num_integ_group) /= 0) cycle
422
423 best_num_integ_point = num_integ_points/num_integ_group
424 best_integ_group_size = integ_group_size
425
426 EXIT
427
428 END DO
429 END IF
430
431 integ_group_size = best_integ_group_size
432
433 END IF
434
435 IF (unit_nr > 0 .AND. .NOT. do_im_time) THEN
436 IF (do_ri_sos_laplace_mp2) THEN
437 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
438 "RI_INFO| Group size for laplace numerical integration:", integ_group_size*para_env_sub%num_pe
439 WRITE (unit=unit_nr, fmt="(T3,A)") &
440 "INTEG_INFO| MINIMAX approximation"
441 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
442 "INTEG_INFO| Number of integration points:", num_integ_points
443 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
444 "INTEG_INFO| Number of integration points per Laplace group:", best_num_integ_point
445 ELSE
446 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
447 "RI_INFO| Group size for frequency integration:", integ_group_size*para_env_sub%num_pe
448 IF (do_minimax_quad) THEN
449 WRITE (unit=unit_nr, fmt="(T3,A)") &
450 "INTEG_INFO| MINIMAX quadrature"
451 ELSE
452 WRITE (unit=unit_nr, fmt="(T3,A)") &
453 "INTEG_INFO| Clenshaw-Curtius quadrature"
454 END IF
455 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
456 "INTEG_INFO| Number of integration points:", num_integ_points
457 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
458 "INTEG_INFO| Number of integration points per RPA group:", best_num_integ_point
459 END IF
460 CALL m_flush(unit_nr)
461 END IF
462
463 num_integ_group = ngroup/integ_group_size
464
465 pos_integ_group = mod(color_sub, integ_group_size)
466 color_rpa_group = color_sub/integ_group_size
467
468 CALL timeset(routinen//"_reorder", handle2)
469
470 ! not necessary for imaginary time
471
472 ALLOCATE (bib_c_2d(nspins))
473 IF (.NOT. do_im_time) THEN
474
475 ! reorder the local data in such a way to help the next stage of matrix creation
476 ! now the data inside the group are divided into a ia x K matrix
477 DO ispin = 1, nspins
478 CALL calculate_bib_c_2d(bib_c_2d(ispin)%array, bib_c(ispin)%array, para_env_sub, dimen_ia(ispin), &
479 homo(ispin), virtual(ispin), gd_b_virtual(ispin), &
480 my_ia_size(ispin), my_ia_start(ispin), my_ia_end(ispin), my_group_l_size)
481
482 DEALLOCATE (bib_c(ispin)%array)
483 CALL release_group_dist(gd_b_virtual(ispin))
484
485 END DO
486
487 ! in the GW case, BIb_C_2D_gw is an nm x K matrix, with n: number of corr GW levels, m=nmo
488 IF (my_do_gw) THEN
489 ALLOCATE (bib_c_2d_gw(nspins))
490
491 CALL timeset(routinen//"_reorder_gw", handle3)
492
493 dimen_nm_gw = nmo*(gw_corr_lev_occ(1) + gw_corr_lev_virt(1))
494
495 ! The same for open shell
496 DO ispin = 1, nspins
497 CALL calculate_bib_c_2d(bib_c_2d_gw(ispin)%array, bib_c_gw(ispin)%array, para_env_sub, dimen_nm_gw, &
498 gw_corr_lev_occ(ispin) + gw_corr_lev_virt(ispin), nmo, gd_b_all, &
499 my_nm_gw_size, my_nm_gw_start, my_nm_gw_end, my_group_l_size)
500 DEALLOCATE (bib_c_gw(ispin)%array)
501 END DO
502
503 CALL release_group_dist(gd_b_all)
504
505 CALL timestop(handle3)
506
507 END IF
508 END IF
509
510 IF (do_bse) THEN
511
512 CALL timeset(routinen//"_reorder_bse1", handle3)
513
514 dimen_homo_square = homo(1)**2
515
516 CALL calculate_bib_c_2d(bib_c_2d_bse_ij(1)%array, bib_c_bse_ij, para_env_sub, dimen_homo_square, &
517 homo(1), homo(1), gd_b_occ_bse, &
518 my_ij_comb_bse_size, my_ij_comb_bse_start, my_ij_comb_bse_end, my_group_l_size)
519
520 DEALLOCATE (bib_c_bse_ij)
521 CALL release_group_dist(gd_b_occ_bse)
522
523 CALL timestop(handle3)
524
525 CALL timeset(routinen//"_reorder_bse2", handle3)
526
527 dimen_virt_square = virtual(1)**2
528
529 CALL calculate_bib_c_2d(bib_c_2d_bse_ab(1)%array, bib_c_bse_ab, para_env_sub, dimen_virt_square, &
530 virtual(1), virtual(1), gd_b_virt_bse, &
531 my_ab_comb_bse_size, my_ab_comb_bse_start, my_ab_comb_bse_end, my_group_l_size)
532
533 DEALLOCATE (bib_c_bse_ab)
534 CALL release_group_dist(gd_b_virt_bse)
535
536 CALL timestop(handle3)
537
538 END IF
539
540 CALL timestop(handle2)
541
542 IF (num_integ_group > 1) THEN
543 ALLOCATE (para_env_rpa)
544 CALL para_env_rpa%from_split(para_env, color_rpa_group)
545 ELSE
546 para_env_rpa => para_env
547 END IF
548
549 ! now create the matrices needed for the calculation, Q, S and G
550 ! Q and G will have omega dependence
551
552 IF (do_im_time) THEN
553 ALLOCATE (fm_mat_q(nspins), fm_mat_q_gemm(1), fm_mat_s(1))
554 ELSE
555 ALLOCATE (fm_mat_q(nspins), fm_mat_q_gemm(nspins), fm_mat_s(nspins))
556 END IF
557
558 CALL create_integ_mat(bib_c_2d, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
559 dimen_ri_red, dimen_ia, color_rpa_group, &
560 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
561 my_ia_size, my_ia_start, my_ia_end, &
562 my_group_l_size, my_group_l_start, my_group_l_end, &
563 para_env_rpa, fm_mat_s, nrow_block_mat, ncol_block_mat, &
564 dimen_ia_for_block_size=dimen_ia(1), &
565 do_im_time=do_im_time, fm_mat_q_gemm=fm_mat_q_gemm, fm_mat_q=fm_mat_q, qs_env=qs_env)
566
567 DEALLOCATE (bib_c_2d, my_ia_end, my_ia_size, my_ia_start)
568
569 ! for GW, we need other matrix fm_mat_S, always allocate the container to prevent crying compilers
570 ALLOCATE (fm_mat_s_gw(nspins))
571 IF (my_do_gw .AND. .NOT. do_im_time) THEN
572
573 CALL create_integ_mat(bib_c_2d_gw, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
574 dimen_ri_red, [dimen_nm_gw, dimen_nm_gw], color_rpa_group, &
575 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
576 [my_nm_gw_size, my_nm_gw_size], [my_nm_gw_start, my_nm_gw_start], [my_nm_gw_end, my_nm_gw_end], &
577 my_group_l_size, my_group_l_start, my_group_l_end, &
578 para_env_rpa, fm_mat_s_gw, nrow_block_mat, ncol_block_mat, &
579 fm_mat_q(1)%matrix_struct%context, fm_mat_q(1)%matrix_struct%context, &
580 fm_mat_q=fm_mat_r_gw)
581 DEALLOCATE (bib_c_2d_gw)
582
583 END IF
584
585 ! for Bethe-Salpeter, we need other matrix fm_mat_S
586 IF (do_bse) THEN
587 CALL create_integ_mat(bib_c_2d_bse_ij, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
588 dimen_ri_red, [dimen_homo_square], color_rpa_group, &
589 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
590 [my_ij_comb_bse_size], [my_ij_comb_bse_start], [my_ij_comb_bse_end], &
591 my_group_l_size, my_group_l_start, my_group_l_end, &
592 para_env_rpa, fm_mat_s_ij_bse, nrow_block_mat, ncol_block_mat, &
593 fm_mat_q(1)%matrix_struct%context, fm_mat_q(1)%matrix_struct%context)
594
595 CALL create_integ_mat(bib_c_2d_bse_ab, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
596 dimen_ri_red, [dimen_virt_square], color_rpa_group, &
597 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
598 [my_ab_comb_bse_size], [my_ab_comb_bse_start], [my_ab_comb_bse_end], &
599 my_group_l_size, my_group_l_start, my_group_l_end, &
600 para_env_rpa, fm_mat_s_ab_bse, nrow_block_mat, ncol_block_mat, &
601 fm_mat_q(1)%matrix_struct%context, fm_mat_q(1)%matrix_struct%context)
602
603 END IF
604
605 do_kpoints_from_gamma = qs_env%mp2_env%ri_rpa_im_time%do_kpoints_from_Gamma
606 IF (do_kpoints_from_gamma) THEN
607 CALL get_bandstruc_and_k_dependent_mos(qs_env, eigenval_kp)
608 END IF
609
610 ! Now start the RPA calculation
611 ! fm_mo_coeff_occ, fm_mo_coeff_virt will be deallocated here
612 CALL rpa_num_int(qs_env, erpa, mp2_env, para_env, para_env_rpa, para_env_sub, unit_nr, &
613 homo, virtual, dimen_ri, dimen_ri_red, dimen_ia, dimen_nm_gw, &
614 eigenval_kp, num_integ_points, num_integ_group, color_rpa_group, &
615 fm_matrix_pq, fm_mat_s, fm_mat_q_gemm, fm_mat_q, fm_mat_s_gw, fm_mat_r_gw(1), &
616 fm_mat_s_ij_bse(1), fm_mat_s_ab_bse(1), &
617 my_do_gw, do_bse, gw_corr_lev_occ, gw_corr_lev_virt, &
618 do_minimax_quad, &
619 do_im_time, mo_coeff, &
620 fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, &
621 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, &
622 mat_munu, mat_p_global, &
623 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
624 starts_array_mc, ends_array_mc, &
625 starts_array_mc_block, ends_array_mc_block, &
626 matrix_s, do_kpoints_from_gamma, kpoints, gd_array, color_sub, &
627 do_ri_sos_laplace_mp2=do_ri_sos_laplace_mp2, calc_forces=calc_forces)
628
629 CALL release_group_dist(gd_array)
630
631 IF (num_integ_group > 1) CALL mp_para_env_release(para_env_rpa)
632
633 IF (.NOT. do_im_time) THEN
634 CALL cp_fm_release(fm_mat_q_gemm)
635 CALL cp_fm_release(fm_mat_s)
636 END IF
637 CALL cp_fm_release(fm_mat_q)
638
639 IF (my_do_gw .AND. .NOT. do_im_time) THEN
640 CALL cp_fm_release(fm_mat_s_gw)
641 CALL cp_fm_release(fm_mat_r_gw(1))
642 END IF
643
644 IF (do_bse) THEN
645 CALL cp_fm_release(fm_mat_s_ij_bse(1))
646 CALL cp_fm_release(fm_mat_s_ab_bse(1))
647 END IF
648
649 IF (mp2_env%ri_rpa%do_ri_axk) THEN
650 CALL dbcsr_release(mp2_env%ri_rpa%mo_coeff_o)
651 DEALLOCATE (mp2_env%ri_rpa%mo_coeff_o)
652 CALL dbcsr_release(mp2_env%ri_rpa%mo_coeff_v)
653 DEALLOCATE (mp2_env%ri_rpa%mo_coeff_v)
654 END IF
655
656 CALL timestop(handle)
657
658 END SUBROUTINE rpa_ri_compute_en
659
660! **************************************************************************************************
661!> \brief reorder the local data in such a way to help the next stage of matrix creation;
662!> now the data inside the group are divided into a ia x K matrix (BIb_C_2D);
663!> Subroutine created to avoid massive double coding
664!> \param BIb_C_2D ...
665!> \param BIb_C ...
666!> \param para_env_sub ...
667!> \param dimen_ia ...
668!> \param homo ...
669!> \param virtual ...
670!> \param gd_B_virtual ...
671!> \param my_ia_size ...
672!> \param my_ia_start ...
673!> \param my_ia_end ...
674!> \param my_group_L_size ...
675!> \author Jan Wilhelm, 03/2015
676! **************************************************************************************************
677 SUBROUTINE calculate_bib_c_2d(BIb_C_2D, BIb_C, para_env_sub, dimen_ia, homo, virtual, &
678 gd_B_virtual, &
679 my_ia_size, my_ia_start, my_ia_end, my_group_L_size)
680
681 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
682 INTENT(OUT) :: bib_c_2d
683 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
684 INTENT(IN) :: bib_c
685 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
686 INTEGER, INTENT(IN) :: dimen_ia, homo, virtual
687 TYPE(group_dist_d1_type), INTENT(INOUT) :: gd_b_virtual
688 INTEGER :: my_ia_size, my_ia_start, my_ia_end, &
689 my_group_l_size
690
691 INTEGER, PARAMETER :: occ_chunk = 128
692
693 INTEGER :: ia_global, iib, itmp(2), jjb, my_b_size, my_b_virtual_start, occ_high, occ_low, &
694 proc_receive, proc_send, proc_shift, rec_b_size, rec_b_virtual_end, rec_b_virtual_start
695 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), TARGET :: bib_c_rec_1d
696 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: bib_c_rec
697
698 itmp = get_limit(dimen_ia, para_env_sub%num_pe, para_env_sub%mepos)
699 my_ia_start = itmp(1)
700 my_ia_end = itmp(2)
701 my_ia_size = my_ia_end - my_ia_start + 1
702
703 CALL get_group_dist(gd_b_virtual, para_env_sub%mepos, sizes=my_b_size, starts=my_b_virtual_start)
704
705 ! reorder data
706 ALLOCATE (bib_c_2d(my_group_l_size, my_ia_size))
707
708!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(jjB,ia_global) &
709!$OMP SHARED(homo,my_B_size,virtual,my_B_virtual_start,my_ia_start,my_ia_end,BIb_C,BIb_C_2D,&
710!$OMP my_group_L_size)
711 DO iib = 1, homo
712 DO jjb = 1, my_b_size
713 ia_global = (iib - 1)*virtual + my_b_virtual_start + jjb - 1
714 IF (ia_global >= my_ia_start .AND. ia_global <= my_ia_end) THEN
715 bib_c_2d(1:my_group_l_size, ia_global - my_ia_start + 1) = bib_c(1:my_group_l_size, jjb, iib)
716 END IF
717 END DO
718 END DO
719
720 IF (para_env_sub%num_pe > 1) THEN
721 ALLOCATE (bib_c_rec_1d(int(my_group_l_size, int_8)*maxsize(gd_b_virtual)*min(homo, occ_chunk)))
722 DO proc_shift = 1, para_env_sub%num_pe - 1
723 proc_send = modulo(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
724 proc_receive = modulo(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
725
726 CALL get_group_dist(gd_b_virtual, proc_receive, rec_b_virtual_start, rec_b_virtual_end, rec_b_size)
727
728 ! do this in chunks to avoid high memory overhead
729 DO occ_low = 1, homo, occ_chunk
730 occ_high = min(homo, occ_low + occ_chunk - 1)
731 bib_c_rec(1:my_group_l_size, 1:rec_b_size, 1:occ_high - occ_low + 1) => &
732 bib_c_rec_1d(1:int(my_group_l_size, int_8)*rec_b_size*(occ_high - occ_low + 1))
733 CALL para_env_sub%sendrecv(bib_c(:, :, occ_low:occ_high), proc_send, &
734 bib_c_rec(:, :, 1:occ_high - occ_low + 1), proc_receive)
735!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(jjB,ia_global) &
736!$OMP SHARED(occ_low,occ_high,rec_B_size,virtual,rec_B_virtual_start,my_ia_start,my_ia_end,BIb_C_rec,BIb_C_2D,&
737!$OMP my_group_L_size)
738 DO iib = occ_low, occ_high
739 DO jjb = 1, rec_b_size
740 ia_global = (iib - 1)*virtual + rec_b_virtual_start + jjb - 1
741 IF (ia_global >= my_ia_start .AND. ia_global <= my_ia_end) THEN
742 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)
743 END IF
744 END DO
745 END DO
746 END DO
747
748 END DO
749 DEALLOCATE (bib_c_rec_1d)
750 END IF
751
752 END SUBROUTINE calculate_bib_c_2d
753
754! **************************************************************************************************
755!> \brief ...
756!> \param BIb_C_2D ...
757!> \param para_env ...
758!> \param para_env_sub ...
759!> \param color_sub ...
760!> \param ngroup ...
761!> \param integ_group_size ...
762!> \param dimen_RI ...
763!> \param dimen_ia ...
764!> \param color_rpa_group ...
765!> \param ext_row_block_size ...
766!> \param ext_col_block_size ...
767!> \param unit_nr ...
768!> \param my_ia_size ...
769!> \param my_ia_start ...
770!> \param my_ia_end ...
771!> \param my_group_L_size ...
772!> \param my_group_L_start ...
773!> \param my_group_L_end ...
774!> \param para_env_RPA ...
775!> \param fm_mat_S ...
776!> \param nrow_block_mat ...
777!> \param ncol_block_mat ...
778!> \param blacs_env_ext ...
779!> \param blacs_env_ext_S ...
780!> \param dimen_ia_for_block_size ...
781!> \param do_im_time ...
782!> \param fm_mat_Q_gemm ...
783!> \param fm_mat_Q ...
784!> \param qs_env ...
785! **************************************************************************************************
786 SUBROUTINE create_integ_mat(BIb_C_2D, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
787 dimen_RI, dimen_ia, color_rpa_group, &
788 ext_row_block_size, ext_col_block_size, unit_nr, &
789 my_ia_size, my_ia_start, my_ia_end, &
790 my_group_L_size, my_group_L_start, my_group_L_end, &
791 para_env_RPA, fm_mat_S, nrow_block_mat, ncol_block_mat, &
792 blacs_env_ext, blacs_env_ext_S, dimen_ia_for_block_size, &
793 do_im_time, fm_mat_Q_gemm, fm_mat_Q, qs_env)
794
795 TYPE(two_dim_real_array), DIMENSION(:), &
796 INTENT(INOUT) :: bib_c_2d
797 TYPE(mp_para_env_type), INTENT(IN) :: para_env, para_env_sub
798 INTEGER, INTENT(IN) :: color_sub, ngroup, integ_group_size, &
799 dimen_ri
800 INTEGER, DIMENSION(:), INTENT(IN) :: dimen_ia
801 INTEGER, INTENT(IN) :: color_rpa_group, ext_row_block_size, &
802 ext_col_block_size, unit_nr
803 INTEGER, DIMENSION(:), INTENT(IN) :: my_ia_size, my_ia_start, my_ia_end
804 INTEGER, INTENT(IN) :: my_group_l_size, my_group_l_start, &
805 my_group_l_end
806 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env_rpa
807 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: fm_mat_s
808 INTEGER, INTENT(INOUT) :: nrow_block_mat, ncol_block_mat
809 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env_ext, blacs_env_ext_s
810 INTEGER, INTENT(IN), OPTIONAL :: dimen_ia_for_block_size
811 LOGICAL, INTENT(IN), OPTIONAL :: do_im_time
812 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL :: fm_mat_q_gemm, fm_mat_q
813 TYPE(qs_environment_type), INTENT(IN), OPTIONAL, &
814 POINTER :: qs_env
815
816 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_integ_mat'
817
818 INTEGER :: col_row_proc_ratio, grid_2d(2), handle, &
819 iproc, iproc_col, iproc_row, ispin, &
820 mepos_in_rpa_group
821 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: group_grid_2_mepos
822 LOGICAL :: my_blacs_ext, my_blacs_s_ext, &
823 my_do_im_time
824 TYPE(cp_blacs_env_type), POINTER :: blacs_env, blacs_env_q
825 TYPE(cp_fm_struct_type), POINTER :: fm_struct
826 TYPE(group_dist_d1_type) :: gd_ia, gd_l
827
828 CALL timeset(routinen, handle)
829
830 cpassert(PRESENT(blacs_env_ext) .OR. PRESENT(dimen_ia_for_block_size))
831
832 my_blacs_ext = .false.
833 IF (PRESENT(blacs_env_ext)) my_blacs_ext = .true.
834
835 my_blacs_s_ext = .false.
836 IF (PRESENT(blacs_env_ext_s)) my_blacs_s_ext = .true.
837
838 my_do_im_time = .false.
839 IF (PRESENT(do_im_time)) my_do_im_time = do_im_time
840
841 NULLIFY (blacs_env)
842 ! create the RPA blacs env
843 IF (my_blacs_s_ext) THEN
844 blacs_env => blacs_env_ext_s
845 ELSE
846 IF (para_env_rpa%num_pe > 1) THEN
847 col_row_proc_ratio = max(1, dimen_ia_for_block_size/dimen_ri)
848
849 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
850 DO iproc = 1, para_env_rpa%num_pe
851 iproc_col = iproc_col - 1
852 IF (mod(para_env_rpa%num_pe, iproc_col) == 0) EXIT
853 END DO
854
855 iproc_row = para_env_rpa%num_pe/iproc_col
856 grid_2d(1) = iproc_row
857 grid_2d(2) = iproc_col
858 ELSE
859 grid_2d = 1
860 END IF
861 CALL cp_blacs_env_create(blacs_env=blacs_env, para_env=para_env_rpa, grid_2d=grid_2d)
862
863 IF (unit_nr > 0 .AND. .NOT. my_do_im_time) THEN
864 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
865 "MATRIX_INFO| Number row processes:", grid_2d(1)
866 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
867 "MATRIX_INFO| Number column processes:", grid_2d(2)
868 END IF
869
870 ! define the block_size for the row
871 IF (ext_row_block_size > 0) THEN
872 nrow_block_mat = ext_row_block_size
873 ELSE
874 nrow_block_mat = max(1, dimen_ri/grid_2d(1)/2)
875 END IF
876
877 ! define the block_size for the column
878 IF (ext_col_block_size > 0) THEN
879 ncol_block_mat = ext_col_block_size
880 ELSE
881 ncol_block_mat = max(1, dimen_ia_for_block_size/grid_2d(2)/2)
882 END IF
883
884 IF (unit_nr > 0 .AND. .NOT. my_do_im_time) THEN
885 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
886 "MATRIX_INFO| Row block size:", nrow_block_mat
887 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
888 "MATRIX_INFO| Column block size:", ncol_block_mat
889 END IF
890 END IF
891
892 IF (.NOT. my_do_im_time) THEN
893 DO ispin = 1, SIZE(bib_c_2d)
894 NULLIFY (fm_struct)
895 IF (my_blacs_ext) THEN
896 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
897 ncol_global=dimen_ia(ispin), para_env=para_env_rpa)
898 ELSE
899 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
900 ncol_global=dimen_ia(ispin), para_env=para_env_rpa, &
901 nrow_block=nrow_block_mat, ncol_block=ncol_block_mat, force_block=.true.)
902
903 END IF ! external blacs_env
904
905 CALL create_group_dist(gd_ia, my_ia_start(ispin), my_ia_end(ispin), my_ia_size(ispin), para_env_rpa)
906 CALL create_group_dist(gd_l, my_group_l_start, my_group_l_end, my_group_l_size, para_env_rpa)
907
908 ! create the info array
909
910 mepos_in_rpa_group = mod(color_sub, integ_group_size)
911 ALLOCATE (group_grid_2_mepos(0:integ_group_size - 1, 0:para_env_sub%num_pe - 1))
912 group_grid_2_mepos = 0
913 group_grid_2_mepos(mepos_in_rpa_group, para_env_sub%mepos) = para_env_rpa%mepos
914 CALL para_env_rpa%sum(group_grid_2_mepos)
915
916 CALL array2fm(bib_c_2d(ispin)%array, fm_struct, my_group_l_start, my_group_l_end, &
917 my_ia_start(ispin), my_ia_end(ispin), gd_l, gd_ia, &
918 group_grid_2_mepos, ngroup, para_env_sub%num_pe, fm_mat_s(ispin), &
919 integ_group_size, color_rpa_group)
920
921 DEALLOCATE (group_grid_2_mepos)
922 CALL cp_fm_struct_release(fm_struct)
923
924 ! deallocate the info array
925 CALL release_group_dist(gd_l)
926 CALL release_group_dist(gd_ia)
927
928 ! sum the local data across processes belonging to different RPA group.
929 IF (para_env_rpa%num_pe /= para_env%num_pe) THEN
930 block
931 TYPE(mp_comm_type) :: comm_exchange
932 comm_exchange = fm_mat_s(ispin)%matrix_struct%context%interconnect(para_env)
933 CALL comm_exchange%sum(fm_mat_s(ispin)%local_data)
934 CALL comm_exchange%free()
935 END block
936 END IF
937 END DO
938 END IF
939
940 IF (PRESENT(fm_mat_q_gemm) .AND. .NOT. my_do_im_time) THEN
941 ! create the Q matrix dimen_RIxdimen_RI where the result of the mat-mat-mult will be stored
942 NULLIFY (fm_struct)
943 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
944 ncol_global=dimen_ri, para_env=para_env_rpa, &
945 nrow_block=nrow_block_mat, ncol_block=ncol_block_mat, force_block=.true.)
946 DO ispin = 1, SIZE(fm_mat_q_gemm)
947 CALL cp_fm_create(fm_mat_q_gemm(ispin), fm_struct, name="fm_mat_Q_gemm")
948 END DO
949 CALL cp_fm_struct_release(fm_struct)
950 END IF
951
952 IF (PRESENT(fm_mat_q)) THEN
953 NULLIFY (blacs_env_q)
954 IF (my_blacs_ext) THEN
955 blacs_env_q => blacs_env_ext
956 ELSE IF (para_env_rpa%num_pe == para_env%num_pe .AND. PRESENT(qs_env)) THEN
957 CALL get_qs_env(qs_env, blacs_env=blacs_env_q)
958 ELSE
959 CALL cp_blacs_env_create(blacs_env=blacs_env_q, para_env=para_env_rpa)
960 END IF
961 NULLIFY (fm_struct)
962 CALL cp_fm_struct_create(fm_struct, context=blacs_env_q, nrow_global=dimen_ri, &
963 ncol_global=dimen_ri, para_env=para_env_rpa)
964 DO ispin = 1, SIZE(fm_mat_q)
965 CALL cp_fm_create(fm_mat_q(ispin), fm_struct, name="fm_mat_Q")
966 END DO
967
968 CALL cp_fm_struct_release(fm_struct)
969
970 IF (.NOT. (my_blacs_ext .OR. (para_env_rpa%num_pe == para_env%num_pe .AND. PRESENT(qs_env)))) &
971 CALL cp_blacs_env_release(blacs_env_q)
972 END IF
973
974 ! release blacs_env
975 IF (.NOT. my_blacs_s_ext) CALL cp_blacs_env_release(blacs_env)
976
977 CALL timestop(handle)
978
979 END SUBROUTINE create_integ_mat
980
981! **************************************************************************************************
982!> \brief ...
983!> \param qs_env ...
984!> \param Erpa ...
985!> \param mp2_env ...
986!> \param para_env ...
987!> \param para_env_RPA ...
988!> \param para_env_sub ...
989!> \param unit_nr ...
990!> \param homo ...
991!> \param virtual ...
992!> \param dimen_RI ...
993!> \param dimen_RI_red ...
994!> \param dimen_ia ...
995!> \param dimen_nm_gw ...
996!> \param Eigenval ...
997!> \param num_integ_points ...
998!> \param num_integ_group ...
999!> \param color_rpa_group ...
1000!> \param fm_matrix_PQ ...
1001!> \param fm_mat_S ...
1002!> \param fm_mat_Q_gemm ...
1003!> \param fm_mat_Q ...
1004!> \param fm_mat_S_gw ...
1005!> \param fm_mat_R_gw ...
1006!> \param fm_mat_S_ij_bse ...
1007!> \param fm_mat_S_ab_bse ...
1008!> \param my_do_gw ...
1009!> \param do_bse ...
1010!> \param gw_corr_lev_occ ...
1011!> \param gw_corr_lev_virt ...
1012!> \param do_minimax_quad ...
1013!> \param do_im_time ...
1014!> \param mo_coeff ...
1015!> \param fm_matrix_L_kpoints ...
1016!> \param fm_matrix_Minv_L_kpoints ...
1017!> \param fm_matrix_Minv ...
1018!> \param fm_matrix_Minv_Vtrunc_Minv ...
1019!> \param mat_munu ...
1020!> \param mat_P_global ...
1021!> \param t_3c_M ...
1022!> \param t_3c_O ...
1023!> \param t_3c_O_compressed ...
1024!> \param t_3c_O_ind ...
1025!> \param starts_array_mc ...
1026!> \param ends_array_mc ...
1027!> \param starts_array_mc_block ...
1028!> \param ends_array_mc_block ...
1029!> \param matrix_s ...
1030!> \param do_kpoints_from_Gamma ...
1031!> \param kpoints ...
1032!> \param gd_array ...
1033!> \param color_sub ...
1034!> \param do_ri_sos_laplace_mp2 ...
1035!> \param calc_forces ...
1036! **************************************************************************************************
1037 SUBROUTINE rpa_num_int(qs_env, Erpa, mp2_env, para_env, para_env_RPA, para_env_sub, unit_nr, &
1038 homo, virtual, dimen_RI, dimen_RI_red, dimen_ia, dimen_nm_gw, &
1039 Eigenval, num_integ_points, num_integ_group, color_rpa_group, &
1040 fm_matrix_PQ, fm_mat_S, fm_mat_Q_gemm, fm_mat_Q, fm_mat_S_gw, fm_mat_R_gw, &
1041 fm_mat_S_ij_bse, fm_mat_S_ab_bse, &
1042 my_do_gw, do_bse, gw_corr_lev_occ, gw_corr_lev_virt, &
1043 do_minimax_quad, do_im_time, mo_coeff, &
1044 fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, &
1045 fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, &
1046 mat_munu, mat_P_global, &
1047 t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
1048 starts_array_mc, ends_array_mc, &
1049 starts_array_mc_block, ends_array_mc_block, &
1050 matrix_s, do_kpoints_from_Gamma, kpoints, gd_array, color_sub, &
1051 do_ri_sos_laplace_mp2, calc_forces)
1052
1053 TYPE(qs_environment_type), POINTER :: qs_env
1054 REAL(kind=dp), INTENT(OUT) :: erpa
1055 TYPE(mp2_type) :: mp2_env
1056 TYPE(mp_para_env_type), POINTER :: para_env, para_env_rpa, para_env_sub
1057 INTEGER, INTENT(IN) :: unit_nr
1058 INTEGER, DIMENSION(:), INTENT(IN) :: homo, virtual
1059 INTEGER, INTENT(IN) :: dimen_ri, dimen_ri_red
1060 INTEGER, DIMENSION(:), INTENT(IN) :: dimen_ia
1061 INTEGER, INTENT(IN) :: dimen_nm_gw
1062 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
1063 INTENT(INOUT) :: eigenval
1064 INTEGER, INTENT(IN) :: num_integ_points, num_integ_group, &
1065 color_rpa_group
1066 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_pq
1067 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: fm_mat_s, fm_mat_q_gemm, fm_mat_q, &
1068 fm_mat_s_gw
1069 TYPE(cp_fm_type), INTENT(IN) :: fm_mat_r_gw, fm_mat_s_ij_bse, &
1070 fm_mat_s_ab_bse
1071 LOGICAL, INTENT(IN) :: my_do_gw, do_bse
1072 INTEGER, DIMENSION(:), INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt
1073 LOGICAL, INTENT(IN) :: do_minimax_quad, do_im_time
1074 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_coeff
1075 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, &
1076 fm_matrix_minv_l_kpoints, &
1077 fm_matrix_minv, &
1078 fm_matrix_minv_vtrunc_minv
1079 TYPE(dbcsr_p_type), INTENT(IN) :: mat_munu
1080 TYPE(dbcsr_p_type), INTENT(INOUT) :: mat_p_global
1081 TYPE(dbt_type), INTENT(INOUT) :: t_3c_m
1082 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :), &
1083 INTENT(INOUT) :: t_3c_o
1084 TYPE(hfx_compression_type), ALLOCATABLE, &
1085 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_compressed
1086 TYPE(block_ind_type), ALLOCATABLE, &
1087 DIMENSION(:, :, :), INTENT(INOUT) :: t_3c_o_ind
1088 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(IN) :: starts_array_mc, ends_array_mc, &
1089 starts_array_mc_block, &
1090 ends_array_mc_block
1091 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1092 LOGICAL :: do_kpoints_from_gamma
1093 TYPE(kpoint_type), POINTER :: kpoints
1094 TYPE(group_dist_d1_type), INTENT(IN) :: gd_array
1095 INTEGER, INTENT(IN) :: color_sub
1096 LOGICAL, INTENT(IN) :: do_ri_sos_laplace_mp2, calc_forces
1097
1098 CHARACTER(LEN=*), PARAMETER :: routinen = 'rpa_num_int'
1099
1100 COMPLEX(KIND=dp), ALLOCATABLE, &
1101 DIMENSION(:, :, :, :) :: vec_sigma_c_gw
1102 INTEGER :: count_ev_sc_gw, cut_memory, group_size_p, gw_corr_lev_tot, handle, handle3, i, &
1103 ikp_local, ispin, iter_evgw, iter_sc_gw0, j, jquad, min_bsize, mm_style, nkp, &
1104 nkp_self_energy, nmo, nspins, num_3c_repl, num_cells_dm, num_fit_points, pspin, qspin, &
1105 size_p
1106 INTEGER(int_8) :: dbcsr_nflop
1107 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: index_to_cell_3c
1108 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: cell_to_index_3c
1109 INTEGER, DIMENSION(:), POINTER :: col_blk_size, prim_blk_sizes, &
1110 ri_blk_sizes
1111 LOGICAL :: do_apply_ic_corr_to_gw, do_gw_im_time, do_ic_model, do_kpoints_cubic_rpa, &
1112 do_periodic, do_print, do_ri_sigma_x, exit_ev_gw, first_cycle, &
1113 first_cycle_periodic_correction, my_open_shell, print_ic_values
1114 LOGICAL, ALLOCATABLE, DIMENSION(:, :, :, :, :) :: has_mat_p_blocks
1115 REAL(kind=dp) :: a_scaling, alpha, dbcsr_time, e_axk, e_axk_corr, eps_filter, &
1116 eps_filter_im_time, ext_scaling, fermi_level_offset, fermi_level_offset_input, &
1117 my_flop_rate, omega, omega_max_fit, omega_old, tau, tau_old
1118 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: delta_corr, e_fermi, tau_tj, tau_wj, tj, &
1119 trace_qomega, vec_omega_fit_gw, wj, &
1120 wkp_w
1121 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: vec_w_gw, weights_cos_tf_t_to_w, &
1122 weights_cos_tf_w_to_t, &
1123 weights_sin_tf_t_to_w
1124 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: eigenval_last, eigenval_scf, &
1125 vec_sigma_x_gw
1126 TYPE(cp_cfm_type) :: cfm_mat_q
1127 TYPE(cp_fm_type) :: fm_mat_q_static_bse, fm_mat_q_static_bse_gemm, fm_mat_ri_global_work, &
1128 fm_mat_s_ia_bse, fm_mat_work, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1129 fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau
1130 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_mat_s_gw_work, fm_mat_w, &
1131 fm_mo_coeff_occ, fm_mo_coeff_virt
1132 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_mat_l_kpoints, fm_mat_minv_l_kpoints
1133 TYPE(dbcsr_p_type) :: mat_dm, mat_l, mat_m_p_munu_occ, &
1134 mat_m_p_munu_virt, mat_minvvminv
1135 TYPE(dbcsr_p_type), ALLOCATABLE, &
1136 DIMENSION(:, :, :) :: mat_p_omega
1137 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_berry_im_mo_mo, &
1138 matrix_berry_re_mo_mo
1139 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_p_omega_kp
1140 TYPE(dbcsr_type), POINTER :: mat_w, mat_work
1141 TYPE(dbt_type) :: t_3c_overl_int_ao_mo
1142 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:) :: t_3c_overl_int_gw_ao, &
1143 t_3c_overl_int_gw_ri, &
1144 t_3c_overl_nnp_ic, &
1145 t_3c_overl_nnp_ic_reflected
1146 TYPE(dgemm_counter_type) :: dgemm_counter
1147 TYPE(hfx_compression_type), ALLOCATABLE, &
1148 DIMENSION(:) :: t_3c_o_mo_compressed
1149 TYPE(im_time_force_type) :: force_data
1150 TYPE(rpa_grad_type) :: rpa_grad
1151 TYPE(two_dim_int_array), ALLOCATABLE, DIMENSION(:) :: t_3c_o_mo_ind
1152
1153 CALL timeset(routinen, handle)
1154
1155 nspins = SIZE(homo)
1156 nmo = homo(1) + virtual(1)
1157 my_open_shell = (nspins == 2)
1158
1159 do_gw_im_time = my_do_gw .AND. do_im_time
1160 do_ri_sigma_x = mp2_env%ri_g0w0%do_ri_Sigma_x
1161 do_ic_model = mp2_env%ri_g0w0%do_ic_model
1162 print_ic_values = mp2_env%ri_g0w0%print_ic_values
1163 do_periodic = mp2_env%ri_g0w0%do_periodic
1164 do_kpoints_cubic_rpa = mp2_env%ri_rpa_im_time%do_im_time_kpoints
1165
1166 ! For SOS-MP2 only gemm is implemented
1167 mm_style = wfc_mm_style_gemm
1168 IF (.NOT. do_ri_sos_laplace_mp2) mm_style = mp2_env%ri_rpa%mm_style
1169
1170 IF (my_do_gw) THEN
1171 ext_scaling = 0.2_dp
1172 omega_max_fit = mp2_env%ri_g0w0%omega_max_fit
1173 fermi_level_offset_input = mp2_env%ri_g0w0%fermi_level_offset
1174 iter_evgw = mp2_env%ri_g0w0%iter_evGW
1175 iter_sc_gw0 = mp2_env%ri_g0w0%iter_sc_GW0
1176 IF ((.NOT. do_im_time)) THEN
1177 IF (iter_sc_gw0 .NE. 1 .AND. iter_evgw .NE. 1) cpabort("Mixed scGW0/evGW not implemented.")
1178 ! in case of scGW0 with the N^4 algorithm, we use the evGW code but use the DFT eigenvalues for W
1179 IF (iter_sc_gw0 .NE. 1) iter_evgw = iter_sc_gw0
1180 END IF
1181 ELSE
1182 ext_scaling = 0.0_dp
1183 iter_evgw = 1
1184 iter_sc_gw0 = 1
1185 END IF
1186
1187 IF (do_kpoints_cubic_rpa .AND. do_ri_sos_laplace_mp2) THEN
1188 cpabort("RI-SOS-Laplace-MP2 with k-point-sampling is not implemented.")
1189 END IF
1190
1191 do_apply_ic_corr_to_gw = .false.
1192 IF (mp2_env%ri_g0w0%ic_corr_list(1)%array(1) > 0.0_dp) do_apply_ic_corr_to_gw = .true.
1193
1194 IF (do_im_time) THEN
1195 cpassert(do_minimax_quad .OR. do_ri_sos_laplace_mp2)
1196
1197 group_size_p = mp2_env%ri_rpa_im_time%group_size_P
1198 cut_memory = mp2_env%ri_rpa_im_time%cut_memory
1199 eps_filter = mp2_env%ri_rpa_im_time%eps_filter
1200 eps_filter_im_time = mp2_env%ri_rpa_im_time%eps_filter* &
1201 mp2_env%ri_rpa_im_time%eps_filter_factor
1202
1203 min_bsize = mp2_env%ri_rpa_im_time%min_bsize
1204
1205 CALL alloc_im_time(qs_env, para_env, dimen_ri, dimen_ri_red, &
1206 num_integ_points, nspins, fm_mat_q(1), fm_mo_coeff_occ, fm_mo_coeff_virt, &
1207 fm_matrix_minv_l_kpoints, fm_matrix_l_kpoints, mat_p_global, &
1208 t_3c_o, matrix_s, kpoints, eps_filter_im_time, &
1209 cut_memory, nkp, num_cells_dm, num_3c_repl, &
1210 size_p, ikp_local, &
1211 index_to_cell_3c, &
1212 cell_to_index_3c, &
1213 col_blk_size, &
1214 do_ic_model, do_kpoints_cubic_rpa, &
1215 do_kpoints_from_gamma, do_ri_sigma_x, my_open_shell, &
1216 has_mat_p_blocks, wkp_w, &
1217 cfm_mat_q, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, &
1218 fm_mat_ri_global_work, fm_mat_work, fm_mo_coeff_occ_scaled, &
1219 fm_mo_coeff_virt_scaled, mat_dm, mat_l, mat_m_p_munu_occ, mat_m_p_munu_virt, &
1220 mat_minvvminv, mat_p_omega, mat_p_omega_kp, mat_work, mo_coeff, &
1221 fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, homo, nmo)
1222
1223 IF (calc_forces) CALL init_im_time_forces(force_data, fm_matrix_pq, t_3c_m, unit_nr, mp2_env, qs_env)
1224
1225 IF (my_do_gw) THEN
1226
1227 CALL dbcsr_get_info(mat_p_global%matrix, &
1228 row_blk_size=ri_blk_sizes)
1229
1230 CALL dbcsr_get_info(matrix_s(1)%matrix, &
1231 row_blk_size=prim_blk_sizes)
1232
1233 gw_corr_lev_tot = gw_corr_lev_occ(1) + gw_corr_lev_virt(1)
1234
1235 IF (.NOT. do_kpoints_cubic_rpa) THEN
1236 CALL allocate_matrices_gw_im_time(gw_corr_lev_occ, gw_corr_lev_virt, homo, nmo, &
1237 num_integ_points, unit_nr, &
1238 ri_blk_sizes, do_ic_model, &
1239 para_env, fm_mat_w, fm_mat_q(1), &
1240 mo_coeff, &
1241 t_3c_overl_int_ao_mo, t_3c_o_mo_compressed, t_3c_o_mo_ind, &
1242 t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, &
1243 starts_array_mc, ends_array_mc, &
1244 t_3c_overl_nnp_ic, t_3c_overl_nnp_ic_reflected, &
1245 matrix_s, mat_w, t_3c_o, &
1246 t_3c_o_compressed, t_3c_o_ind, &
1247 qs_env)
1248
1249 END IF
1250 END IF
1251
1252 END IF
1253
1254 IF (do_ic_model) THEN
1255 ! image charge model only implemented for cubic scaling GW
1256 cpassert(do_gw_im_time)
1257 cpassert(.NOT. do_periodic)
1258 IF (cut_memory .NE. 1) cpabort("For IC, use MEMORY_CUT 1 in the LOW_SCALING section.")
1259 END IF
1260
1261 ALLOCATE (e_fermi(nspins))
1262 IF (do_minimax_quad .OR. do_ri_sos_laplace_mp2) THEN
1263 do_print = .NOT. do_ic_model
1264 CALL get_minimax_grid(para_env, unit_nr, homo, eigenval, num_integ_points, do_im_time, &
1265 do_ri_sos_laplace_mp2, do_print, &
1266 tau_tj, tau_wj, qs_env, do_gw_im_time, &
1267 do_kpoints_cubic_rpa, e_fermi(1), tj, wj, &
1268 weights_cos_tf_t_to_w, weights_cos_tf_w_to_t, weights_sin_tf_t_to_w, &
1269 qs_env%mp2_env%ri_g0w0%regularization_minimax)
1270
1271 !For sos_laplace_mp2 and low-scaling RPA, potentially need to store/retrieve the initial weights
1272 IF (qs_env%mp2_env%ri_rpa_im_time%keep_quad) THEN
1273 CALL keep_initial_quad(tj, wj, tau_tj, tau_wj, weights_cos_tf_t_to_w, &
1274 weights_cos_tf_w_to_t, do_ri_sos_laplace_mp2, do_im_time, &
1275 num_integ_points, unit_nr, qs_env)
1276 END IF
1277 ELSE
1278 IF (calc_forces) cpabort("Forces with Clenshaw-Curtis grid not implemented.")
1279 CALL get_clenshaw_grid(para_env, para_env_rpa, unit_nr, homo, virtual, eigenval, num_integ_points, &
1280 num_integ_group, color_rpa_group, fm_mat_s, my_do_gw, &
1281 ext_scaling, a_scaling, tj, wj)
1282 END IF
1283
1284 ! This array is needed for RPA
1285 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1286 ALLOCATE (trace_qomega(dimen_ri_red))
1287 END IF
1288
1289 IF (do_ri_sos_laplace_mp2 .AND. .NOT. do_im_time) THEN
1290 alpha = 1.0_dp
1291 ELSE IF (my_open_shell .OR. do_ri_sos_laplace_mp2) THEN
1292 alpha = 2.0_dp
1293 ELSE
1294 alpha = 4.0_dp
1295 END IF
1296
1297 IF (my_do_gw) THEN
1298 CALL allocate_matrices_gw(vec_sigma_c_gw, color_rpa_group, dimen_nm_gw, &
1299 gw_corr_lev_occ, gw_corr_lev_virt, homo, &
1300 nmo, num_integ_group, num_integ_points, unit_nr, &
1301 gw_corr_lev_tot, num_fit_points, omega_max_fit, &
1302 do_minimax_quad, do_periodic, do_ri_sigma_x,.NOT. do_im_time, &
1303 first_cycle_periodic_correction, &
1304 a_scaling, eigenval, tj, vec_omega_fit_gw, vec_sigma_x_gw, &
1305 delta_corr, eigenval_last, eigenval_scf, vec_w_gw, &
1306 fm_mat_s_gw, fm_mat_s_gw_work, &
1307 para_env, mp2_env, kpoints, nkp, nkp_self_energy, &
1308 do_kpoints_cubic_rpa, do_kpoints_from_gamma)
1309
1310 IF (do_bse) THEN
1311
1312 CALL cp_fm_create(fm_mat_q_static_bse_gemm, fm_mat_q_gemm(1)%matrix_struct)
1313 CALL cp_fm_to_fm(fm_mat_q_gemm(1), fm_mat_q_static_bse_gemm)
1314 CALL cp_fm_set_all(fm_mat_q_static_bse_gemm, 0.0_dp)
1315
1316 CALL cp_fm_create(fm_mat_q_static_bse, fm_mat_q(1)%matrix_struct)
1317 CALL cp_fm_to_fm(fm_mat_q(1), fm_mat_q_static_bse)
1318 CALL cp_fm_set_all(fm_mat_q_static_bse, 0.0_dp)
1319
1320 END IF
1321
1322 END IF
1323
1324 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_create(rpa_grad, fm_mat_q(1), &
1325 fm_mat_s, homo, virtual, mp2_env, eigenval(:, 1, :), &
1326 unit_nr, do_ri_sos_laplace_mp2)
1327
1328 erpa = 0.0_dp
1329 IF (mp2_env%ri_rpa%do_ri_axk) e_axk = 0.0_dp
1330 first_cycle = .true.
1331 omega_old = 0.0_dp
1332 CALL dgemm_counter_init(dgemm_counter, unit_nr, mp2_env%ri_rpa%print_dgemm_info)
1333
1334 DO count_ev_sc_gw = 1, iter_evgw
1335
1336 dbcsr_time = 0.0_dp
1337 dbcsr_nflop = 0
1338
1339 IF (do_ic_model) cycle
1340
1341 ! reset some values, important when doing eigenvalue self-consistent GW
1342 IF (my_do_gw) THEN
1343 erpa = 0.0_dp
1344 vec_sigma_c_gw = z_zero
1345 first_cycle = .true.
1346 END IF
1347
1348 ! calculate Q_PQ(it)
1349 IF (do_im_time) THEN
1350
1351 IF (.NOT. do_kpoints_cubic_rpa) THEN
1352 DO ispin = 1, nspins
1353 e_fermi(ispin) = (eigenval(homo(ispin), 1, ispin) + eigenval(homo(ispin) + 1, 1, ispin))*0.5_dp
1354 END DO
1355 END IF
1356
1357 tau = 0.0_dp
1358 tau_old = 0.0_dp
1359
1360 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(/T3,A,T66,i15)") &
1361 "MEMORY_INFO| Memory cut:", cut_memory
1362 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,ES15.2)") &
1363 "SPARSITY_INFO| Eps filter for M virt/occ tensors:", eps_filter
1364 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,ES15.2)") &
1365 "SPARSITY_INFO| Eps filter for P matrix:", eps_filter_im_time
1366 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,i15)") &
1367 "SPARSITY_INFO| Minimum tensor block size:", min_bsize
1368
1369 ! for evGW, we have to ensure that mat_P_omega is zero
1370 CALL zero_mat_p_omega(mat_p_omega(:, :, 1))
1371
1372 ! compute the matrix Q(it) and Fourier transform it directly to mat_P_omega(iw)
1373 CALL compute_mat_p_omega(mat_p_omega(:, :, 1), fm_scaled_dm_occ_tau, &
1374 fm_scaled_dm_virt_tau, fm_mo_coeff_occ(1), fm_mo_coeff_virt(1), &
1375 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1376 mat_p_global, matrix_s, 1, &
1377 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
1378 starts_array_mc, ends_array_mc, &
1379 starts_array_mc_block, ends_array_mc_block, &
1380 weights_cos_tf_t_to_w, tj, tau_tj, e_fermi(1), eps_filter, alpha, &
1381 eps_filter_im_time, eigenval(:, 1, 1), nmo, &
1382 num_integ_points, cut_memory, &
1383 unit_nr, mp2_env, para_env, &
1384 qs_env, do_kpoints_from_gamma, &
1385 index_to_cell_3c, cell_to_index_3c, &
1386 has_mat_p_blocks, do_ri_sos_laplace_mp2, &
1387 dbcsr_time, dbcsr_nflop)
1388
1389 ! the same for open shell, use fm_mo_coeff_occ_beta and fm_mo_coeff_virt_beta
1390 IF (my_open_shell) THEN
1391 CALL zero_mat_p_omega(mat_p_omega(:, :, 2))
1392 CALL compute_mat_p_omega(mat_p_omega(:, :, 2), fm_scaled_dm_occ_tau, &
1393 fm_scaled_dm_virt_tau, fm_mo_coeff_occ(2), &
1394 fm_mo_coeff_virt(2), &
1395 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1396 mat_p_global, matrix_s, 2, &
1397 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, &
1398 starts_array_mc, ends_array_mc, &
1399 starts_array_mc_block, ends_array_mc_block, &
1400 weights_cos_tf_t_to_w, tj, tau_tj, e_fermi(2), eps_filter, alpha, &
1401 eps_filter_im_time, eigenval(:, 1, 2), nmo, &
1402 num_integ_points, cut_memory, &
1403 unit_nr, mp2_env, para_env, &
1404 qs_env, do_kpoints_from_gamma, &
1405 index_to_cell_3c, cell_to_index_3c, &
1406 has_mat_p_blocks, do_ri_sos_laplace_mp2, &
1407 dbcsr_time, dbcsr_nflop)
1408
1409 !For RPA, we sum up the P matrices. If no force needed, can clean-up the beta spin one
1410 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1411 DO j = 1, SIZE(mat_p_omega, 2)
1412 DO i = 1, SIZE(mat_p_omega, 1)
1413 CALL dbcsr_add(mat_p_omega(i, j, 1)%matrix, mat_p_omega(i, j, 2)%matrix, 1.0_dp, 1.0_dp)
1414 IF (.NOT. calc_forces) CALL dbcsr_clear(mat_p_omega(i, j, 2)%matrix)
1415 END DO
1416 END DO
1417 END IF
1418 END IF ! my_open_shell
1419
1420 END IF ! do im time
1421
1422 DO jquad = 1, num_integ_points
1423
1424 IF (modulo(jquad, num_integ_group) /= color_rpa_group) cycle
1425
1426 CALL timeset(routinen//"_RPA_matrix_operations", handle3)
1427
1428 IF (do_ri_sos_laplace_mp2) THEN
1429 omega = tau_tj(jquad)
1430 ELSE
1431 IF (do_minimax_quad) THEN
1432 omega = tj(jquad)
1433 ELSE
1434 omega = a_scaling/tan(tj(jquad))
1435 END IF
1436 END IF ! do_ri_sos_laplace_mp2
1437
1438 IF (do_im_time) THEN
1439 ! in case we do imag time, we already calculated fm_mat_Q by a Fourier transform from im. time
1440
1441 IF (.NOT. (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma)) THEN
1442
1443 DO ispin = 1, SIZE(mat_p_omega, 3)
1444 CALL contract_p_omega_with_mat_l(mat_p_omega(jquad, 1, ispin)%matrix, mat_l%matrix, mat_work, &
1445 eps_filter_im_time, fm_mat_work, dimen_ri, dimen_ri_red, &
1446 fm_mat_minv_l_kpoints(1, 1), fm_mat_q(ispin))
1447 END DO
1448 END IF
1449
1450 ELSE
1451
1452 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3, A, 1X, I3, 1X, A, 1X, I3)") &
1453 "INTEG_INFO| Started with Integration point", jquad, "of", num_integ_points
1454
1455 IF (first_cycle .AND. count_ev_sc_gw > 1) THEN
1456 IF (iter_sc_gw0 == 1) THEN
1457 DO ispin = 1, nspins
1458 CALL remove_scaling_factor_rpa(fm_mat_s(ispin), virtual(ispin), &
1459 eigenval_last(:, 1, ispin), homo(ispin), omega_old)
1460 END DO
1461 ELSE
1462 DO ispin = 1, nspins
1463 CALL remove_scaling_factor_rpa(fm_mat_s(ispin), virtual(ispin), &
1464 eigenval_scf(:, 1, ispin), homo(ispin), omega_old)
1465 END DO
1466 END IF
1467 END IF
1468
1469 CALL calc_mat_q(fm_mat_s(1), do_ri_sos_laplace_mp2, first_cycle, iter_sc_gw0, virtual(1), &
1470 eigenval(:, 1, 1), eigenval_scf(:, 1, 1), &
1471 homo(1), omega, omega_old, jquad, mm_style, dimen_ri_red, dimen_ia(1), alpha, fm_mat_q(1), &
1472 fm_mat_q_gemm(1), do_bse, fm_mat_q_static_bse_gemm, dgemm_counter, &
1473 num_integ_points)
1474
1475 IF (my_open_shell) THEN
1476 CALL calc_mat_q(fm_mat_s(2), do_ri_sos_laplace_mp2, first_cycle, iter_sc_gw0, virtual(2), &
1477 eigenval(:, 1, 2), eigenval_scf(:, 1, 2), &
1478 homo(2), omega, omega_old, jquad, mm_style, &
1479 dimen_ri_red, dimen_ia(2), alpha, fm_mat_q(2), fm_mat_q_gemm(2), do_bse, &
1480 fm_mat_q_static_bse_gemm, dgemm_counter, &
1481 num_integ_points)
1482
1483 ! For SOS-MP2 we need both matrices separately
1484 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1485 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(2))
1486 END IF
1487
1488 END IF ! open shell
1489
1490 END IF ! im time
1491
1492 ! Calculate AXK energy correction
1493 IF (mp2_env%ri_rpa%do_ri_axk) THEN
1494 CALL compute_axk_ener(qs_env, fm_mat_q(1), fm_mat_q_gemm(1), dimen_ri_red, dimen_ia(1), para_env_sub, &
1495 para_env_rpa, eigenval(:, 1, 1), fm_mat_s(1), homo(1), virtual(1), omega, &
1496 mp2_env, mat_munu, unit_nr, e_axk_corr)
1497
1498 ! Evaluate the final AXK energy correction
1499 e_axk = e_axk + e_axk_corr*wj(jquad)
1500 END IF ! do_ri_axk
1501
1502 IF (do_ri_sos_laplace_mp2) THEN
1503 CALL sos_mp2_postprocessing(fm_mat_q, erpa, tau_wj(jquad))
1504
1505 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_matrix_operations(mp2_env, rpa_grad, do_ri_sos_laplace_mp2, &
1506 fm_mat_q, fm_mat_q_gemm, dgemm_counter, fm_mat_s, omega, homo, virtual, &
1507 eigenval(:, 1, :), tau_wj(jquad), unit_nr)
1508 ELSE
1509 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_copy_q(fm_mat_q(1), rpa_grad)
1510
1511 CALL q_trace_and_add_unit_matrix(dimen_ri_red, trace_qomega, fm_mat_q(1), para_env_rpa)
1512
1513 IF (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma) THEN
1514 CALL invert_eps_compute_w_and_erpa_kp(dimen_ri, num_integ_points, jquad, nkp, count_ev_sc_gw, para_env, &
1515 erpa, tau_tj, tj, wj, weights_cos_tf_w_to_t, &
1516 wkp_w, do_gw_im_time, do_ri_sigma_x, do_kpoints_from_gamma, &
1517 cfm_mat_q, ikp_local, &
1518 mat_p_omega(:, :, 1), mat_p_omega_kp, qs_env, eps_filter_im_time, unit_nr, &
1519 kpoints, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, &
1520 fm_mat_w, fm_mat_ri_global_work, mat_minvvminv, &
1521 fm_matrix_minv, fm_matrix_minv_vtrunc_minv)
1522 ELSE
1523 CALL compute_erpa_by_freq_int(dimen_ri_red, trace_qomega, fm_mat_q(1), para_env_rpa, erpa, wj(jquad))
1524 END IF
1525
1526 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_matrix_operations(mp2_env, rpa_grad, do_ri_sos_laplace_mp2, &
1527 fm_mat_q, fm_mat_q_gemm, dgemm_counter, fm_mat_s, omega, homo, virtual, &
1528 eigenval(:, 1, :), wj(jquad), unit_nr)
1529 END IF ! do_ri_sos_laplace_mp2
1530
1531 ! save omega and reset the first_cycle flag
1532 first_cycle = .false.
1533 omega_old = omega
1534
1535 CALL timestop(handle3)
1536
1537 IF (my_do_gw) THEN
1538
1539 CALL get_fermi_level_offset(fermi_level_offset, fermi_level_offset_input, eigenval(:, 1, :), homo)
1540
1541 ! do_im_time = TRUE means low-scaling calculation
1542 IF (do_im_time) THEN
1543 ! only for molecules
1544 IF (.NOT. (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma)) THEN
1545 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, &
1546 tj, tau_tj, weights_cos_tf_w_to_t, jquad, omega)
1547 END IF
1548 ELSE
1549 CALL compute_gw_self_energy(vec_sigma_c_gw, dimen_nm_gw, dimen_ri_red, gw_corr_lev_occ, &
1550 gw_corr_lev_virt, homo, jquad, nmo, num_fit_points, num_integ_points, &
1551 do_bse, do_im_time, do_periodic, first_cycle_periodic_correction, &
1552 fermi_level_offset, &
1553 omega, eigenval(:, 1, :), delta_corr, vec_omega_fit_gw, vec_w_gw, wj, &
1554 fm_mat_q(1), fm_mat_q_static_bse, fm_mat_r_gw, fm_mat_s_gw, &
1555 fm_mat_s_gw_work, mo_coeff(1), para_env, &
1556 para_env_rpa, matrix_berry_im_mo_mo, matrix_berry_re_mo_mo, &
1557 kpoints, qs_env, mp2_env)
1558 END IF
1559 END IF
1560
1561 IF (unit_nr > 0) CALL m_flush(unit_nr)
1562 CALL para_env%sync() ! sync to see output
1563
1564 END DO ! jquad
1565
1566 CALL para_env%sum(erpa)
1567
1568 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1569 erpa = erpa/(pi*2.0_dp)
1570 IF (do_minimax_quad) erpa = erpa/2.0_dp
1571 END IF
1572
1573 IF (mp2_env%ri_rpa%do_ri_axk) THEN
1574 CALL para_env%sum(e_axk)
1575 e_axk = e_axk/(pi*2.0_dp)
1576 IF (do_minimax_quad) e_axk = e_axk/2.0_dp
1577 mp2_env%ri_rpa%ener_axk = e_axk
1578 END IF
1579
1580 IF (calc_forces .AND. do_ri_sos_laplace_mp2 .AND. do_im_time) THEN
1581 IF (my_open_shell) THEN
1582 pspin = 1
1583 qspin = 2
1584 CALL calc_laplace_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1585 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), fm_scaled_dm_occ_tau, &
1586 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
1587 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1588 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1589 ends_array_mc_block, num_integ_points, nmo, eigenval(:, 1, :), &
1590 tau_tj, tau_wj, cut_memory, pspin, qspin, my_open_shell, &
1591 unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
1592 pspin = 2
1593 qspin = 1
1594 CALL calc_laplace_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1595 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), fm_scaled_dm_occ_tau, &
1596 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
1597 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1598 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1599 ends_array_mc_block, num_integ_points, nmo, eigenval(:, 1, :), &
1600 tau_tj, tau_wj, cut_memory, pspin, qspin, my_open_shell, &
1601 unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
1602
1603 ELSE
1604 pspin = 1
1605 qspin = 1
1606 CALL calc_laplace_loop_forces(force_data, mat_p_omega(:, 1, :), t_3c_m, t_3c_o(1, 1), &
1607 t_3c_o_compressed(1, 1, :), t_3c_o_ind(1, 1, :), fm_scaled_dm_occ_tau, &
1608 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
1609 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
1610 starts_array_mc, ends_array_mc, starts_array_mc_block, &
1611 ends_array_mc_block, num_integ_points, nmo, eigenval(:, 1, :), &
1612 tau_tj, tau_wj, cut_memory, pspin, qspin, my_open_shell, &
1613 unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
1614 END IF
1615 CALL calc_post_loop_forces(force_data, unit_nr, qs_env)
1616 END IF !laplace SOS-MP2
1617
1618 IF (calc_forces .AND. do_im_time .AND. .NOT. do_ri_sos_laplace_mp2) THEN
1619 DO ispin = 1, nspins
1620 CALL calc_rpa_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 e_fermi(ispin), weights_cos_tf_t_to_w, weights_cos_tf_w_to_t, tj, &
1627 wj, tau_tj, cut_memory, ispin, my_open_shell, unit_nr, dbcsr_time, &
1628 dbcsr_nflop, mp2_env, qs_env)
1629 END DO
1630 CALL calc_post_loop_forces(force_data, unit_nr, qs_env)
1631 END IF
1632
1633 IF (do_im_time) THEN
1634
1635 my_flop_rate = real(dbcsr_nflop, dp)/(1.0e09_dp*dbcsr_time)
1636 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(/T3,A,T73,ES8.2)") &
1637 "PERFORMANCE| DBCSR total number of flops:", real(dbcsr_nflop*para_env%num_pe, dp)
1638 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,F15.2)") &
1639 "PERFORMANCE| DBCSR total execution time:", dbcsr_time
1640 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T66,F15.2)") &
1641 "PERFORMANCE| DBCSR flop rate (Gflops / MPI rank):", my_flop_rate
1642
1643 ELSE
1644
1645 CALL dgemm_counter_write(dgemm_counter, para_env)
1646
1647 END IF
1648
1649 ! GW: for low-scaling calculation: Compute self-energy Sigma(i*tau), Sigma(i*omega)
1650 ! for low-scaling and ordinary-scaling: analytic continuation from Sigma(iw) -> Sigma(w)
1651 ! and correction of quasiparticle energies e_n^GW
1652 IF (my_do_gw) THEN
1653
1654 CALL compute_qp_energies(vec_sigma_c_gw, count_ev_sc_gw, gw_corr_lev_occ, &
1655 gw_corr_lev_tot, gw_corr_lev_virt, homo, &
1656 nmo, num_fit_points, num_integ_points, &
1657 unit_nr, do_apply_ic_corr_to_gw, do_im_time, &
1658 do_periodic, do_ri_sigma_x, first_cycle_periodic_correction, &
1659 e_fermi, eps_filter, fermi_level_offset, &
1660 delta_corr, eigenval, &
1661 eigenval_last, eigenval_scf, iter_sc_gw0, exit_ev_gw, tau_tj, tj, &
1662 vec_omega_fit_gw, vec_sigma_x_gw, mp2_env%ri_g0w0%ic_corr_list, &
1663 weights_cos_tf_t_to_w, weights_sin_tf_t_to_w, &
1664 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, fm_mo_coeff_occ, &
1665 fm_mo_coeff_virt, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, &
1666 mo_coeff(1), fm_mat_w, para_env, para_env_rpa, mat_dm, mat_minvvminv, &
1667 t_3c_o, t_3c_m, t_3c_overl_int_ao_mo, t_3c_o_compressed, t_3c_o_mo_compressed, &
1668 t_3c_o_ind, t_3c_o_mo_ind, &
1669 t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, &
1670 matrix_berry_im_mo_mo, matrix_berry_re_mo_mo, mat_w, matrix_s, &
1671 kpoints, mp2_env, qs_env, nkp_self_energy, do_kpoints_cubic_rpa, &
1672 starts_array_mc, ends_array_mc)
1673
1674 ! if HOMO-LUMO gap differs by less than mp2_env%ri_g0w0%eps_ev_sc_iter, exit ev sc GW loop
1675 IF (exit_ev_gw) EXIT
1676
1677 END IF ! my_do_gw if
1678
1679 END DO ! evGW loop
1680
1681 IF (do_ic_model) THEN
1682
1683 IF (my_open_shell) THEN
1684
1685 CALL calculate_ic_correction(eigenval(:, 1, 1), mat_minvvminv%matrix, &
1686 t_3c_overl_nnp_ic(1), t_3c_overl_nnp_ic_reflected(1), &
1687 gw_corr_lev_tot, &
1688 gw_corr_lev_occ(1), gw_corr_lev_virt(1), homo(1), unit_nr, &
1689 print_ic_values, para_env, do_alpha=.true.)
1690
1691 CALL calculate_ic_correction(eigenval(:, 1, 2), mat_minvvminv%matrix, &
1692 t_3c_overl_nnp_ic(2), t_3c_overl_nnp_ic_reflected(2), &
1693 gw_corr_lev_tot, &
1694 gw_corr_lev_occ(2), gw_corr_lev_virt(2), homo(2), unit_nr, &
1695 print_ic_values, para_env, do_beta=.true.)
1696
1697 ELSE
1698
1699 CALL calculate_ic_correction(eigenval(:, 1, 1), mat_minvvminv%matrix, &
1700 t_3c_overl_nnp_ic(1), t_3c_overl_nnp_ic_reflected(1), &
1701 gw_corr_lev_tot, &
1702 gw_corr_lev_occ(1), gw_corr_lev_virt(1), homo(1), unit_nr, &
1703 print_ic_values, para_env)
1704
1705 END IF
1706
1707 END IF
1708
1709 ! postprocessing after GW for Bethe-Salpeter
1710 IF (do_bse) THEN
1711 ! Create a copy of fm_mat_S for usage in BSE
1712 CALL cp_fm_create(fm_mat_s_ia_bse, fm_mat_s(1)%matrix_struct)
1713 CALL cp_fm_to_fm(fm_mat_s(1), fm_mat_s_ia_bse)
1714 ! Remove energy/frequency factor from 3c-Integral for BSE
1715 IF (iter_sc_gw0 == 1) THEN
1716 CALL remove_scaling_factor_rpa(fm_mat_s_ia_bse, virtual(1), &
1717 eigenval_last(:, 1, 1), homo(1), omega)
1718 ELSE
1719 CALL remove_scaling_factor_rpa(fm_mat_s_ia_bse, virtual(1), &
1720 eigenval_scf(:, 1, 1), homo(1), omega)
1721 END IF
1722 ! Main routine for all BSE postprocessing
1723 CALL start_bse_calculation(fm_mat_s_ia_bse, fm_mat_s_ij_bse, fm_mat_s_ab_bse, &
1724 fm_mat_q_static_bse, fm_mat_q_static_bse_gemm, &
1725 eigenval, homo, virtual, dimen_ri, dimen_ri_red, &
1726 gd_array, color_sub, mp2_env, unit_nr)
1727 ! Release BSE-copy of fm_mat_S
1728 CALL cp_fm_release(fm_mat_s_ia_bse)
1729 END IF
1730
1731 IF (my_do_gw) THEN
1732 CALL deallocate_matrices_gw(fm_mat_s_gw_work, vec_w_gw, vec_sigma_c_gw, vec_omega_fit_gw, &
1733 mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw, &
1734 eigenval_last, eigenval_scf, do_periodic, matrix_berry_re_mo_mo, matrix_berry_im_mo_mo, &
1735 kpoints, vec_sigma_x_gw,.NOT. do_im_time)
1736 END IF
1737
1738 IF (do_im_time) THEN
1739
1740 CALL dealloc_im_time(fm_mo_coeff_occ, fm_mo_coeff_virt, &
1741 fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, index_to_cell_3c, &
1742 cell_to_index_3c, do_ic_model, &
1743 do_kpoints_cubic_rpa, do_kpoints_from_gamma, do_ri_sigma_x, &
1744 has_mat_p_blocks, &
1745 wkp_w, cfm_mat_q, fm_mat_minv_l_kpoints, fm_mat_l_kpoints, &
1746 fm_matrix_minv, fm_matrix_minv_vtrunc_minv, fm_mat_ri_global_work, fm_mat_work, &
1747 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, mat_dm, mat_l, &
1748 mat_minvvminv, mat_p_omega, mat_p_omega_kp, &
1749 t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, mat_work, qs_env)
1750
1751 IF (my_do_gw) THEN
1752 CALL deallocate_matrices_gw_im_time(weights_cos_tf_w_to_t, weights_sin_tf_t_to_w, do_ic_model, &
1753 do_kpoints_cubic_rpa, fm_mat_w, &
1754 t_3c_overl_int_ao_mo, t_3c_o_mo_compressed, t_3c_o_mo_ind, &
1755 t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, &
1756 t_3c_overl_nnp_ic, t_3c_overl_nnp_ic_reflected, &
1757 mat_w, qs_env)
1758 END IF
1759
1760 END IF
1761
1762 IF (.NOT. do_ri_sos_laplace_mp2) THEN
1763 DEALLOCATE (tj)
1764 DEALLOCATE (wj)
1765 DEALLOCATE (trace_qomega)
1766 END IF
1767
1768 IF (do_im_time .OR. do_ri_sos_laplace_mp2) THEN
1769 DEALLOCATE (tau_tj)
1770 DEALLOCATE (tau_wj)
1771 END IF
1772
1773 IF (do_im_time .AND. calc_forces) THEN
1774 CALL im_time_force_release(force_data)
1775 END IF
1776
1777 IF (calc_forces .AND. .NOT. do_im_time) CALL rpa_grad_finalize(rpa_grad, mp2_env, para_env_sub, para_env, &
1778 qs_env, gd_array, color_sub, do_ri_sos_laplace_mp2, &
1779 homo, virtual)
1780
1781 CALL timestop(handle)
1782
1783 END SUBROUTINE rpa_num_int
1784
1785END 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:117
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
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:28
bibliography::wilhelm2016b
integer, save, public wilhelm2016b
Definition bibliography.F:43
bibliography::delben2015
integer, save, public delben2015
Definition bibliography.F:43
bibliography::wilhelm2016a
integer, save, public wilhelm2016a
Definition bibliography.F:43
bibliography::wilhelm2018
integer, save, public wilhelm2018
Definition bibliography.F:43
bibliography::delben2013
integer, save, public delben2013
Definition bibliography.F:43
bibliography::ren2013
integer, save, public ren2013
Definition bibliography.F:43
bibliography::wilhelm2017
integer, save, public wilhelm2017
Definition bibliography.F:43
bibliography::ren2011
integer, save, public ren2011
Definition bibliography.F:43
bibliography::bates2013
integer, save, public bates2013
Definition bibliography.F:43
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, fm_mat_q_static_bse_gemm, eigenval, homo, virtual, dimen_ri, dimen_ri_red, gd_array, color_sub, mp2_env, unit_nr)
Main subroutine managing BSE calculations.
Definition bse_main.F:72
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:282
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
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:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
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:535
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:167
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::wfc_mm_style_gemm
integer, parameter, public wfc_mm_style_gemm
Definition input_constants.F:1046
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:332
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:106
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:75
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:314
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:495
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_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
rpa_axk
Auxiliary routines needed for RPA-AXK given blacs_env to another.
Definition rpa_axk.F:17
rpa_axk::compute_axk_ener
subroutine, public compute_axk_ener(qs_env, fm_mat_q, fm_mat_q_gemm, dimen_ri, dimen_ia, para_env_sub, para_env_rpa, eig, fm_mat_s, homo, virtual, omega, mp2_env, mat_munu, unit_nr, e_axk_corr)
Main driver for RPA-AXK energies.
Definition rpa_axk.F:98
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:2042
rpa_grad::rpa_grad_copy_q
subroutine, public rpa_grad_copy_q(fm_mat_q, rpa_grad)
...
Definition rpa_grad.F:721
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:124
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:170
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:746
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:136
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:1480
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:614
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:349
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:920
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:203
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:689
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:1236
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:962
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, num_integ_points, do_bse, 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_q_static_bse, 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:811
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:3929
rpa_im_time_force_methods::init_im_time_forces
subroutine, public init_im_time_forces(force_data, fm_matrix_pq, t_3c_m, unit_nr, mp2_env, qs_env)
Initializes and pre-calculates all needed tensors for the forces.
Definition rpa_im_time_force_methods.F:188
rpa_im_time_force_types
Types needed for cubic-scaling RPA and SOS-Laplace-MP2 forces.
Definition rpa_im_time_force_types.F:12
rpa_im_time_force_types::im_time_force_release
subroutine, public im_time_force_release(force_data)
Cleans everything up.
Definition rpa_im_time_force_types.F:91
rpa_im_time
Routines for low-scaling RPA/GW with imaginary time.
Definition rpa_im_time.F:13
rpa_im_time::zero_mat_p_omega
subroutine, public zero_mat_p_omega(mat_p_omega)
...
Definition rpa_im_time.F:616
rpa_im_time::compute_mat_p_omega
subroutine, public compute_mat_p_omega(mat_p_omega, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, mat_p_global, matrix_s, ispin, t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, weights_cos_tf_t_to_w, tj, tau_tj, e_fermi, eps_filter, alpha, eps_filter_im_time, eigenval, nmo, num_integ_points, cut_memory, unit_nr, mp2_env, para_env, qs_env, do_kpoints_from_gamma, index_to_cell_3c, cell_to_index_3c, has_mat_p_blocks, do_ri_sos_laplace_mp2, dbcsr_time, dbcsr_nflop)
...
Definition rpa_im_time.F:139
rpa_main
Routines to calculate RI-RPA energy.
Definition rpa_main.F:17
rpa_main::rpa_ri_compute_en
subroutine, public rpa_ri_compute_en(qs_env, erpa, mp2_env, bib_c, bib_c_gw, bib_c_bse_ij, bib_c_bse_ab, para_env, para_env_sub, color_sub, gd_array, gd_b_virtual, gd_b_all, gd_b_occ_bse, gd_b_virt_bse, mo_coeff, fm_matrix_pq, fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, fm_matrix_minv, fm_matrix_minv_vtrunc_minv, kpoints, eigenval, nmo, homo, dimen_ri, dimen_ri_red, gw_corr_lev_occ, gw_corr_lev_virt, unit_nr, do_ri_sos_laplace_mp2, my_do_gw, do_im_time, do_bse, matrix_s, mat_munu, mat_p_global, t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, calc_forces)
...
Definition rpa_main.F:181
rpa_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:934
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:1121
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:1271
rpa_util::calc_mat_q
subroutine, public calc_mat_q(fm_mat_s, do_ri_sos_laplace_mp2, first_cycle, iter_sc_gw0, virtual, eigenval, eigenval_scf, 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)
...
Definition rpa_util.F:662
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:716
rpa_util::q_trace_and_add_unit_matrix
subroutine, public q_trace_and_add_unit_matrix(dimen_ri, trace_qomega, fm_mat_q, para_env_rpa)
...
Definition rpa_util.F:884
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_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:116
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:367
hfx_types::hfx_compression_type
Definition hfx_types.F:351
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:138
message_passing::mp_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:317
mp2_types::three_dim_real_array
Definition mp2_types.F:91
mp2_types::two_dim_int_array
Definition mp2_types.F:79
mp2_types::two_dim_real_array
Definition mp2_types.F:87
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
rpa_grad::rpa_grad_type
Definition rpa_grad.F:100
rpa_im_time_force_types::im_time_force_type
Definition rpa_im_time_force_types.F:37