(git:9cbee8b)
Loading...
Searching...
No Matches
rpa_im_time.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines for low-scaling RPA/GW with imaginary time
10!> \par History
11!> 10.2015 created [Jan Wilhelm]
12! **************************************************************************************************
13MODULE rpa_im_time
14 USE cell_types, ONLY: cell_type,&
15 get_cell
16 USE cp_dbcsr_api, ONLY: &
17 dbcsr_add, dbcsr_clear, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, &
18 dbcsr_distribution_type, dbcsr_filter, dbcsr_get_info, dbcsr_init_p, dbcsr_p_type, &
19 dbcsr_release_p, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry
20 USE cp_dbcsr_contrib, ONLY: dbcsr_reserve_all_blocks
21 USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
22 dbcsr_allocate_matrix_set,&
23 dbcsr_deallocate_matrix_set
24 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
25 cp_fm_scale
26 USE cp_fm_struct, ONLY: cp_fm_struct_type
27 USE cp_fm_types, ONLY: cp_fm_create,&
28 cp_fm_get_info,&
29 cp_fm_release,&
30 cp_fm_set_all,&
31 cp_fm_to_fm,&
32 cp_fm_type
33 USE dbt_api, ONLY: &
34 dbt_batched_contract_finalize, dbt_batched_contract_init, dbt_contract, dbt_copy, &
35 dbt_copy_matrix_to_tensor, dbt_copy_tensor_to_matrix, dbt_create, dbt_destroy, dbt_filter, &
36 dbt_get_info, dbt_nblks_total, dbt_nd_mp_comm, dbt_pgrid_destroy, dbt_pgrid_type, dbt_type
37 USE hfx_types, ONLY: block_ind_type,&
38 hfx_compression_type
39 USE kinds, ONLY: dp,&
40 int_8
41 USE kpoint_types, ONLY: get_kpoint_info,&
42 kpoint_env_type,&
43 kpoint_type
44 USE machine, ONLY: m_flush,&
45 m_walltime
46 USE mathconstants, ONLY: twopi
47 USE message_passing, ONLY: mp_comm_type,&
48 mp_para_env_type
49 USE mp2_types, ONLY: mp2_type
50 USE parallel_gemm_api, ONLY: parallel_gemm
51 USE particle_types, ONLY: particle_type
52 USE qs_environment_types, ONLY: get_qs_env,&
53 qs_environment_type
54 USE qs_mo_types, ONLY: get_mo_set,&
55 mo_set_type
56 USE qs_tensors, ONLY: decompress_tensor,&
57 get_tensor_occupancy
58 USE qs_tensors_types, ONLY: create_2c_tensor
59 USE rpa_gw_im_time_util, ONLY: compute_weight_re_im,&
60 get_atom_index_from_basis_function_index
61#include "./base/base_uses.f90"
62
63 IMPLICIT NONE
64
65 PRIVATE
66
67 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rpa_im_time'
68
69 PUBLIC :: compute_mat_p_omega, &
70 compute_transl_dm, &
71 init_cell_index_rpa, &
72 zero_mat_p_omega, &
73 compute_periodic_dm, &
74 compute_mat_dm_global
75
76CONTAINS
77
78! **************************************************************************************************
79!> \brief ...
80!> \param mat_P_omega ...
81!> \param fm_scaled_dm_occ_tau ...
82!> \param fm_scaled_dm_virt_tau ...
83!> \param fm_mo_coeff_occ ...
84!> \param fm_mo_coeff_virt ...
85!> \param fm_mo_coeff_occ_scaled ...
86!> \param fm_mo_coeff_virt_scaled ...
87!> \param mat_P_global ...
88!> \param matrix_s ...
89!> \param ispin ...
90!> \param t_3c_M ...
91!> \param t_3c_O ...
92!> \param t_3c_O_compressed ...
93!> \param t_3c_O_ind ...
94!> \param starts_array_mc ...
95!> \param ends_array_mc ...
96!> \param starts_array_mc_block ...
97!> \param ends_array_mc_block ...
98!> \param weights_cos_tf_t_to_w ...
99!> \param tj ...
100!> \param tau_tj ...
101!> \param e_fermi ...
102!> \param eps_filter ...
103!> \param alpha ...
104!> \param eps_filter_im_time ...
105!> \param Eigenval ...
106!> \param nmo ...
107!> \param num_integ_points ...
108!> \param cut_memory ...
109!> \param unit_nr ...
110!> \param mp2_env ...
111!> \param para_env ...
112!> \param qs_env ...
113!> \param do_kpoints_from_Gamma ...
114!> \param index_to_cell_3c ...
115!> \param cell_to_index_3c ...
116!> \param has_mat_P_blocks ...
117!> \param do_ri_sos_laplace_mp2 ...
118!> \param dbcsr_time ...
119!> \param dbcsr_nflop ...
120! **************************************************************************************************
121 SUBROUTINE compute_mat_p_omega(mat_P_omega, fm_scaled_dm_occ_tau, &
122 fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, &
123 fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
124 mat_P_global, &
125 matrix_s, &
126 ispin, &
127 t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
128 starts_array_mc, ends_array_mc, &
129 starts_array_mc_block, ends_array_mc_block, &
130 weights_cos_tf_t_to_w, &
131 tj, tau_tj, e_fermi, eps_filter, &
132 alpha, eps_filter_im_time, Eigenval, nmo, &
133 num_integ_points, cut_memory, unit_nr, &
134 mp2_env, para_env, &
135 qs_env, do_kpoints_from_Gamma, &
136 index_to_cell_3c, cell_to_index_3c, &
137 has_mat_P_blocks, do_ri_sos_laplace_mp2, &
138 dbcsr_time, dbcsr_nflop)
139 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(IN) :: mat_p_omega
140 TYPE(cp_fm_type), INTENT(IN) :: fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, &
141 fm_mo_coeff_occ, fm_mo_coeff_virt, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled
142 TYPE(dbcsr_p_type), INTENT(INOUT) :: mat_p_global
143 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
144 INTEGER, INTENT(IN) :: ispin
145 TYPE(dbt_type), INTENT(INOUT) :: t_3c_m
146 TYPE(dbt_type), DIMENSION(:, :), INTENT(INOUT) :: t_3c_o
147 TYPE(hfx_compression_type), DIMENSION(:, :, :), &
148 INTENT(INOUT) :: t_3c_o_compressed
149 TYPE(block_ind_type), DIMENSION(:, :, :), &
150 INTENT(INOUT) :: t_3c_o_ind
151 INTEGER, DIMENSION(:), INTENT(IN) :: starts_array_mc, ends_array_mc, &
152 starts_array_mc_block, &
153 ends_array_mc_block
154 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
155 INTENT(IN) :: weights_cos_tf_t_to_w
156 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
157 INTENT(IN) :: tj
158 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: tau_tj
159 REAL(kind=dp), INTENT(IN) :: e_fermi, eps_filter, alpha, &
160 eps_filter_im_time
161 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: eigenval
162 INTEGER, INTENT(IN) :: nmo, num_integ_points, cut_memory, &
163 unit_nr
164 TYPE(mp2_type) :: mp2_env
165 TYPE(mp_para_env_type), INTENT(IN) :: para_env
166 TYPE(qs_environment_type), POINTER :: qs_env
167 LOGICAL, INTENT(IN) :: do_kpoints_from_gamma
168 INTEGER, ALLOCATABLE, DIMENSION(:, :), INTENT(IN) :: index_to_cell_3c
169 INTEGER, ALLOCATABLE, DIMENSION(:, :, :), &
170 INTENT(IN) :: cell_to_index_3c
171 LOGICAL, DIMENSION(:, :, :, :, :), INTENT(INOUT) :: has_mat_p_blocks
172 LOGICAL, INTENT(IN) :: do_ri_sos_laplace_mp2
173 REAL(dp), INTENT(INOUT) :: dbcsr_time
174 INTEGER(int_8), INTENT(INOUT) :: dbcsr_nflop
175
176 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_mat_P_omega'
177
178 INTEGER :: comm_2d_handle, handle, handle2, handle3, i, i_cell, i_cell_r_1, &
179 i_cell_r_1_minus_s, i_cell_r_1_minus_t, i_cell_r_2, i_cell_r_2_minus_s_minus_t, i_cell_s, &
180 i_cell_t, i_mem, iquad, j, j_mem, jquad, num_3c_repl, num_cells_dm, unit_nr_dbcsr
181 INTEGER(int_8) :: nze, nze_dm_occ, nze_dm_virt, nze_m_occ, &
182 nze_m_virt, nze_o
183 INTEGER(KIND=int_8) :: flops_1_occ, flops_1_virt, flops_2
184 INTEGER, ALLOCATABLE, DIMENSION(:) :: dist_1, dist_2, mc_ranges, size_dm, &
185 size_p
186 INTEGER, DIMENSION(2) :: pdims_2d
187 INTEGER, DIMENSION(2, 1) :: ibounds_2, jbounds_2
188 INTEGER, DIMENSION(2, 2) :: ibounds_1, jbounds_1
189 INTEGER, DIMENSION(3) :: bounds_3c
190 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell_dm
191 LOGICAL :: do_gamma_rpa, do_kpoints_cubic_rpa, first_cycle_im_time, first_cycle_omega_loop, &
192 memory_info, r_1_minus_s_needed, r_1_minus_t_needed, r_2_minus_s_minus_t_needed
193 REAL(dp) :: occ, occ_dm_occ, occ_dm_virt, occ_m_occ, &
194 occ_m_virt, occ_o, t1_flop
195 REAL(kind=dp) :: omega, omega_old, t1, t2, tau, weight, &
196 weight_old
197 TYPE(dbcsr_distribution_type) :: dist_p
198 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_dm_occ_global, mat_dm_virt_global
199 TYPE(dbt_pgrid_type) :: pgrid_2d
200 TYPE(dbt_type) :: t_3c_m_occ, t_3c_m_occ_tmp, t_3c_m_virt, &
201 t_3c_m_virt_tmp, t_dm, t_dm_tmp, t_p, &
202 t_p_tmp
203 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:) :: t_dm_occ, t_dm_virt
204 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_o_occ, t_3c_o_virt
205 TYPE(mp_comm_type) :: comm_2d
206
207 CALL timeset(routinen, handle)
208
209 memory_info = mp2_env%ri_rpa_im_time%memory_info
210 IF (memory_info) THEN
211 unit_nr_dbcsr = unit_nr
212 ELSE
213 unit_nr_dbcsr = 0
214 END IF
215
216 do_kpoints_cubic_rpa = qs_env%mp2_env%ri_rpa_im_time%do_im_time_kpoints
217 do_gamma_rpa = .NOT. do_kpoints_cubic_rpa
218 num_3c_repl = maxval(cell_to_index_3c)
219
220 first_cycle_im_time = .true.
221 ALLOCATE (t_3c_o_occ(SIZE(t_3c_o, 1), SIZE(t_3c_o, 2)), t_3c_o_virt(SIZE(t_3c_o, 1), SIZE(t_3c_o, 2)))
222 DO i = 1, SIZE(t_3c_o, 1)
223 DO j = 1, SIZE(t_3c_o, 2)
224 CALL dbt_create(t_3c_o(i, j), t_3c_o_occ(i, j))
225 CALL dbt_create(t_3c_o(i, j), t_3c_o_virt(i, j))
226 END DO
227 END DO
228
229 CALL dbt_create(t_3c_m, t_3c_m_occ, name="M occ (RI | AO AO)")
230 CALL dbt_create(t_3c_m, t_3c_m_virt, name="M virt (RI | AO AO)")
231
232 ALLOCATE (mc_ranges(cut_memory + 1))
233 mc_ranges(:cut_memory) = starts_array_mc_block(:)
234 mc_ranges(cut_memory + 1) = ends_array_mc_block(cut_memory) + 1
235
236 DO jquad = 1, num_integ_points
237
238 CALL para_env%sync()
239 t1 = m_walltime()
240
241 CALL compute_mat_dm_global(fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, tau_tj, num_integ_points, nmo, &
242 fm_mo_coeff_occ, fm_mo_coeff_virt, fm_mo_coeff_occ_scaled, &
243 fm_mo_coeff_virt_scaled, mat_dm_occ_global, mat_dm_virt_global, &
244 matrix_s, ispin, &
245 eigenval, e_fermi, eps_filter, memory_info, unit_nr, &
246 jquad, do_kpoints_cubic_rpa, do_kpoints_from_gamma, qs_env, &
247 num_cells_dm, index_to_cell_dm, para_env)
248
249 ALLOCATE (t_dm_virt(num_cells_dm))
250 ALLOCATE (t_dm_occ(num_cells_dm))
251 CALL dbcsr_get_info(mat_p_global%matrix, distribution=dist_p)
252 CALL dbcsr_distribution_get(dist_p, group=comm_2d_handle, nprows=pdims_2d(1), npcols=pdims_2d(2))
253 CALL comm_2d%set_handle(comm_2d_handle)
254
255 pgrid_2d = dbt_nd_mp_comm(comm_2d, [1], [2], pdims_2d=pdims_2d)
256 ALLOCATE (size_p(dbt_nblks_total(t_3c_m, 1)))
257 CALL dbt_get_info(t_3c_m, blk_size_1=size_p)
258
259 ALLOCATE (size_dm(dbt_nblks_total(t_3c_o(1, 1), 3)))
260 CALL dbt_get_info(t_3c_o(1, 1), blk_size_3=size_dm)
261 CALL create_2c_tensor(t_dm, dist_1, dist_2, pgrid_2d, size_dm, size_dm, name="D (AO | AO)")
262 DEALLOCATE (size_dm)
263 DEALLOCATE (dist_1, dist_2)
264 CALL create_2c_tensor(t_p, dist_1, dist_2, pgrid_2d, size_p, size_p, name="P (RI | RI)")
265 DEALLOCATE (size_p)
266 DEALLOCATE (dist_1, dist_2)
267 CALL dbt_pgrid_destroy(pgrid_2d)
268
269 DO i_cell = 1, num_cells_dm
270 CALL dbt_create(t_dm, t_dm_virt(i_cell), name="D virt (AO | AO)")
271 CALL dbt_create(mat_dm_virt_global(jquad, i_cell)%matrix, t_dm_tmp)
272 CALL dbt_copy_matrix_to_tensor(mat_dm_virt_global(jquad, i_cell)%matrix, t_dm_tmp)
273 CALL dbt_copy(t_dm_tmp, t_dm_virt(i_cell), move_data=.true.)
274 CALL dbcsr_clear(mat_dm_virt_global(jquad, i_cell)%matrix)
275
276 CALL dbt_create(t_dm, t_dm_occ(i_cell), name="D occ (AO | AO)")
277 CALL dbt_copy_matrix_to_tensor(mat_dm_occ_global(jquad, i_cell)%matrix, t_dm_tmp)
278 CALL dbt_copy(t_dm_tmp, t_dm_occ(i_cell), move_data=.true.)
279 CALL dbt_destroy(t_dm_tmp)
280 CALL dbcsr_clear(mat_dm_occ_global(jquad, i_cell)%matrix)
281 END DO
282
283 CALL get_tensor_occupancy(t_dm_occ(1), nze_dm_occ, occ_dm_occ)
284 CALL get_tensor_occupancy(t_dm_virt(1), nze_dm_virt, occ_dm_virt)
285
286 CALL dbt_destroy(t_dm)
287
288 CALL dbt_create(t_3c_o_occ(1, 1), t_3c_m_occ_tmp, name="M (RI AO | AO)")
289 CALL dbt_create(t_3c_o_virt(1, 1), t_3c_m_virt_tmp, name="M (RI AO | AO)")
290
291 CALL timeset(routinen//"_contract", handle2)
292
293 CALL para_env%sync()
294 t1_flop = m_walltime()
295
296 DO i = 1, SIZE(t_3c_o_occ, 1)
297 DO j = 1, SIZE(t_3c_o_occ, 2)
298 CALL dbt_batched_contract_init(t_3c_o_occ(i, j), batch_range_2=mc_ranges, batch_range_3=mc_ranges)
299 END DO
300 END DO
301 DO i = 1, SIZE(t_3c_o_virt, 1)
302 DO j = 1, SIZE(t_3c_o_virt, 2)
303 CALL dbt_batched_contract_init(t_3c_o_virt(i, j), batch_range_2=mc_ranges, batch_range_3=mc_ranges)
304 END DO
305 END DO
306 CALL dbt_batched_contract_init(t_3c_m_occ_tmp, batch_range_2=mc_ranges, batch_range_3=mc_ranges)
307 CALL dbt_batched_contract_init(t_3c_m_virt_tmp, batch_range_2=mc_ranges, batch_range_3=mc_ranges)
308 CALL dbt_batched_contract_init(t_3c_m_occ, batch_range_2=mc_ranges, batch_range_3=mc_ranges)
309 CALL dbt_batched_contract_init(t_3c_m_virt, batch_range_2=mc_ranges, batch_range_3=mc_ranges)
310
311 DO i_cell_t = 1, num_cells_dm/2 + 1
312
313 IF (.NOT. any(has_mat_p_blocks(i_cell_t, :, :, :, :))) cycle
314
315 CALL dbt_batched_contract_init(t_p)
316
317 IF (do_gamma_rpa) THEN
318 nze_o = 0
319 nze_m_virt = 0
320 nze_m_occ = 0
321 occ_m_virt = 0.0_dp
322 occ_m_occ = 0.0_dp
323 occ_o = 0.0_dp
324 END IF
325
326 DO j_mem = 1, cut_memory
327
328 CALL dbt_get_info(t_3c_o_occ(1, 1), nfull_total=bounds_3c)
329
330 jbounds_1(:, 1) = [1, bounds_3c(1)]
331 jbounds_1(:, 2) = [starts_array_mc(j_mem), ends_array_mc(j_mem)]
332
333 jbounds_2(:, 1) = [starts_array_mc(j_mem), ends_array_mc(j_mem)]
334
335 IF (do_gamma_rpa) CALL dbt_batched_contract_init(t_dm_virt(1))
336
337 DO i_mem = 1, cut_memory
338
339 IF (.NOT. any(has_mat_p_blocks(i_cell_t, i_mem, j_mem, :, :))) cycle
340
341 ibounds_1(:, 1) = [1, bounds_3c(1)]
342 ibounds_1(:, 2) = [starts_array_mc(i_mem), ends_array_mc(i_mem)]
343
344 ibounds_2(:, 1) = [starts_array_mc(i_mem), ends_array_mc(i_mem)]
345
346 IF (unit_nr_dbcsr > 0) WRITE (unit=unit_nr_dbcsr, fmt="(T3,A,I3,1X,I3)") &
347 "RPA_LOW_SCALING_INFO| Memory Cut iteration", i_mem, j_mem
348
349 DO i_cell_r_1 = 1, num_3c_repl
350
351 DO i_cell_r_2 = 1, num_3c_repl
352
353 IF (.NOT. has_mat_p_blocks(i_cell_t, i_mem, j_mem, i_cell_r_1, i_cell_r_2)) cycle
354
355 CALL get_diff_index_3c(i_cell_r_1, i_cell_t, i_cell_r_1_minus_t, &
356 index_to_cell_3c, cell_to_index_3c, index_to_cell_dm, &
357 r_1_minus_t_needed, do_kpoints_cubic_rpa)
358
359 IF (do_gamma_rpa) CALL dbt_batched_contract_init(t_dm_occ(1))
360 DO i_cell_s = 1, num_cells_dm
361 CALL get_diff_index_3c(i_cell_r_1, i_cell_s, i_cell_r_1_minus_s, index_to_cell_3c, &
362 cell_to_index_3c, index_to_cell_dm, r_1_minus_s_needed, &
363 do_kpoints_cubic_rpa)
364 IF (r_1_minus_s_needed) THEN
365
366 CALL timeset(routinen//"_calc_M_occ_t", handle3)
367 CALL decompress_tensor(t_3c_o(i_cell_r_1_minus_s, i_cell_r_2), &
368 t_3c_o_ind(i_cell_r_1_minus_s, i_cell_r_2, j_mem)%ind, &
369 t_3c_o_compressed(i_cell_r_1_minus_s, i_cell_r_2, j_mem), &
370 qs_env%mp2_env%ri_rpa_im_time%eps_compress)
371
372 IF (do_gamma_rpa .AND. i_mem == 1) THEN
373 CALL get_tensor_occupancy(t_3c_o(1, 1), nze, occ)
374 nze_o = nze_o + nze
375 occ_o = occ_o + occ
376 END IF
377
378 CALL dbt_copy(t_3c_o(i_cell_r_1_minus_s, i_cell_r_2), &
379 t_3c_o_occ(i_cell_r_1_minus_s, i_cell_r_2), move_data=.true.)
380
381 CALL dbt_contract(alpha=1.0_dp, &
382 tensor_1=t_3c_o_occ(i_cell_r_1_minus_s, i_cell_r_2), &
383 tensor_2=t_dm_occ(i_cell_s), &
384 beta=1.0_dp, &
385 tensor_3=t_3c_m_occ_tmp, &
386 contract_1=[3], notcontract_1=[1, 2], &
387 contract_2=[2], notcontract_2=[1], &
388 map_1=[1, 2], map_2=[3], &
389 bounds_2=jbounds_1, bounds_3=ibounds_2, &
390 filter_eps=eps_filter, unit_nr=unit_nr_dbcsr, &
391 flop=flops_1_occ)
392 CALL timestop(handle3)
393
394 dbcsr_nflop = dbcsr_nflop + flops_1_occ
395
396 END IF
397 END DO
398
399 IF (do_gamma_rpa) CALL dbt_batched_contract_finalize(t_dm_occ(1))
400
401 ! copy matrix to optimal contraction layout - copy is done manually in order
402 ! to better control memory allocations (we can release data of previous
403 ! representation)
404 CALL timeset(routinen//"_copy_M_occ_t", handle3)
405 CALL dbt_copy(t_3c_m_occ_tmp, t_3c_m_occ, order=[1, 3, 2], move_data=.true.)
406 CALL dbt_filter(t_3c_m_occ, eps_filter)
407 CALL timestop(handle3)
408
409 IF (do_gamma_rpa) THEN
410 CALL get_tensor_occupancy(t_3c_m_occ, nze, occ)
411 nze_m_occ = nze_m_occ + nze
412 occ_m_occ = occ_m_occ + occ
413 END IF
414
415 DO i_cell_s = 1, num_cells_dm
416 CALL get_diff_diff_index_3c(i_cell_r_2, i_cell_s, i_cell_t, i_cell_r_2_minus_s_minus_t, &
417 index_to_cell_3c, cell_to_index_3c, index_to_cell_dm, &
418 r_2_minus_s_minus_t_needed, do_kpoints_cubic_rpa)
419
420 IF (r_1_minus_t_needed .AND. r_2_minus_s_minus_t_needed) THEN
421 CALL decompress_tensor(t_3c_o(i_cell_r_2_minus_s_minus_t, i_cell_r_1_minus_t), &
422 t_3c_o_ind(i_cell_r_2_minus_s_minus_t, i_cell_r_1_minus_t, i_mem)%ind, &
423 t_3c_o_compressed(i_cell_r_2_minus_s_minus_t, i_cell_r_1_minus_t, i_mem), &
424 qs_env%mp2_env%ri_rpa_im_time%eps_compress)
425
426 CALL dbt_copy(t_3c_o(i_cell_r_2_minus_s_minus_t, i_cell_r_1_minus_t), &
427 t_3c_o_virt(i_cell_r_2_minus_s_minus_t, i_cell_r_1_minus_t), move_data=.true.)
428
429 CALL timeset(routinen//"_calc_M_virt_t", handle3)
430 CALL dbt_contract(alpha=alpha/2.0_dp, &
431 tensor_1=t_3c_o_virt( &
432 i_cell_r_2_minus_s_minus_t, i_cell_r_1_minus_t), &
433 tensor_2=t_dm_virt(i_cell_s), &
434 beta=1.0_dp, &
435 tensor_3=t_3c_m_virt_tmp, &
436 contract_1=[3], notcontract_1=[1, 2], &
437 contract_2=[2], notcontract_2=[1], &
438 map_1=[1, 2], map_2=[3], &
439 bounds_2=ibounds_1, bounds_3=jbounds_2, &
440 filter_eps=eps_filter, unit_nr=unit_nr_dbcsr, &
441 flop=flops_1_virt)
442 CALL timestop(handle3)
443
444 dbcsr_nflop = dbcsr_nflop + flops_1_virt
445
446 END IF
447 END DO
448
449 CALL timeset(routinen//"_copy_M_virt_t", handle3)
450 CALL dbt_copy(t_3c_m_virt_tmp, t_3c_m_virt, move_data=.true.)
451 CALL dbt_filter(t_3c_m_virt, eps_filter)
452 CALL timestop(handle3)
453
454 IF (do_gamma_rpa) THEN
455 CALL get_tensor_occupancy(t_3c_m_virt, nze, occ)
456 nze_m_virt = nze_m_virt + nze
457 occ_m_virt = occ_m_virt + occ
458 END IF
459
460 flops_2 = 0
461
462 CALL timeset(routinen//"_calc_P_t", handle3)
463
464 CALL dbt_contract(alpha=1.0_dp, tensor_1=t_3c_m_occ, &
465 tensor_2=t_3c_m_virt, &
466 beta=1.0_dp, &
467 tensor_3=t_p, &
468 contract_1=[2, 3], notcontract_1=[1], &
469 contract_2=[2, 3], notcontract_2=[1], &
470 map_1=[1], map_2=[2], &
471 filter_eps=eps_filter_im_time/real(cut_memory**2, kind=dp), &
472 flop=flops_2, &
473 move_data=.true., &
474 unit_nr=unit_nr_dbcsr)
475
476 CALL timestop(handle3)
477
478 first_cycle_im_time = .false.
479
480 IF (jquad == 1 .AND. flops_2 == 0) THEN
481 has_mat_p_blocks(i_cell_t, i_mem, j_mem, i_cell_r_1, i_cell_r_2) = .false.
482 END IF
483
484 END DO
485 END DO
486 END DO
487 IF (do_gamma_rpa) CALL dbt_batched_contract_finalize(t_dm_virt(1))
488 END DO
489
490 CALL dbt_batched_contract_finalize(t_p, unit_nr=unit_nr_dbcsr)
491
492 CALL dbt_create(mat_p_global%matrix, t_p_tmp)
493 CALL dbt_copy(t_p, t_p_tmp, move_data=.true.)
494 CALL dbt_copy_tensor_to_matrix(t_p_tmp, mat_p_global%matrix)
495 CALL dbt_destroy(t_p_tmp)
496
497 IF (do_ri_sos_laplace_mp2) THEN
498 ! For RI-SOS-Laplace-MP2 we do not perform a cosine transform,
499 ! but we have to copy P_local to the output matrix
500
501 CALL dbcsr_add(mat_p_omega(jquad, i_cell_t)%matrix, mat_p_global%matrix, 1.0_dp, 1.0_dp)
502 ELSE
503 CALL timeset(routinen//"_Fourier_transform", handle3)
504
505 ! Fourier transform of P(it) to P(iw)
506 first_cycle_omega_loop = .true.
507
508 tau = tau_tj(jquad)
509
510 DO iquad = 1, num_integ_points
511
512 omega = tj(iquad)
513 weight = weights_cos_tf_t_to_w(iquad, jquad)
514
515 IF (first_cycle_omega_loop) THEN
516 ! no multiplication with 2.0 as in Kresses paper (Kaltak, JCTC 10, 2498 (2014), Eq. 12)
517 ! because this factor is already absorbed in the weight w_j
518 CALL dbcsr_scale(mat_p_global%matrix, cos(omega*tau)*weight)
519 ELSE
520 CALL dbcsr_scale(mat_p_global%matrix, cos(omega*tau)/cos(omega_old*tau)*weight/weight_old)
521 END IF
522
523 CALL dbcsr_add(mat_p_omega(iquad, i_cell_t)%matrix, mat_p_global%matrix, 1.0_dp, 1.0_dp)
524
525 first_cycle_omega_loop = .false.
526
527 omega_old = omega
528 weight_old = weight
529
530 END DO
531
532 CALL timestop(handle3)
533 END IF
534
535 END DO
536
537 CALL timestop(handle2)
538
539 CALL dbt_batched_contract_finalize(t_3c_m_occ_tmp)
540 CALL dbt_batched_contract_finalize(t_3c_m_virt_tmp)
541 CALL dbt_batched_contract_finalize(t_3c_m_occ)
542 CALL dbt_batched_contract_finalize(t_3c_m_virt)
543
544 DO i = 1, SIZE(t_3c_o_occ, 1)
545 DO j = 1, SIZE(t_3c_o_occ, 2)
546 CALL dbt_batched_contract_finalize(t_3c_o_occ(i, j))
547 END DO
548 END DO
549
550 DO i = 1, SIZE(t_3c_o_virt, 1)
551 DO j = 1, SIZE(t_3c_o_virt, 2)
552 CALL dbt_batched_contract_finalize(t_3c_o_virt(i, j))
553 END DO
554 END DO
555
556 CALL dbt_destroy(t_p)
557 DO i_cell = 1, num_cells_dm
558 CALL dbt_destroy(t_dm_virt(i_cell))
559 CALL dbt_destroy(t_dm_occ(i_cell))
560 END DO
561
562 CALL dbt_destroy(t_3c_m_occ_tmp)
563 CALL dbt_destroy(t_3c_m_virt_tmp)
564 DEALLOCATE (t_dm_virt)
565 DEALLOCATE (t_dm_occ)
566
567 CALL para_env%sync()
568 t2 = m_walltime()
569
570 dbcsr_time = dbcsr_time + t2 - t1_flop
571
572 IF (unit_nr > 0) THEN
573 WRITE (unit_nr, '(/T3,A,1X,I3)') &
574 'RPA_LOW_SCALING_INFO| Info for time point', jquad
575 WRITE (unit_nr, '(T6,A,T56,F25.1)') &
576 'Execution time (s):', t2 - t1
577 WRITE (unit_nr, '(T6,A,T63,ES7.1,1X,A1,1X,F7.3,A1)') &
578 'Occupancy of D occ:', real(nze_dm_occ, dp), '/', occ_dm_occ*100, '%'
579 WRITE (unit_nr, '(T6,A,T63,ES7.1,1X,A1,1X,F7.3,A1)') &
580 'Occupancy of D virt:', real(nze_dm_virt, dp), '/', occ_dm_virt*100, '%'
581 IF (do_gamma_rpa) THEN
582 WRITE (unit_nr, '(T6,A,T63,ES7.1,1X,A1,1X,F7.3,A1)') &
583 'Occupancy of 3c ints:', real(nze_o, dp), '/', occ_o*100, '%'
584 WRITE (unit_nr, '(T6,A,T63,ES7.1,1X,A1,1X,F7.3,A1)') &
585 'Occupancy of M occ:', real(nze_m_occ, dp), '/', occ_m_occ*100, '%'
586 WRITE (unit_nr, '(T6,A,T63,ES7.1,1X,A1,1X,F7.3,A1)') &
587 'Occupancy of M virt:', real(nze_m_virt, dp), '/', occ_m_virt*100, '%'
588 END IF
589 WRITE (unit_nr, *)
590 CALL m_flush(unit_nr)
591 END IF
592
593 END DO ! time points
594
595 CALL dbt_destroy(t_3c_m_occ)
596 CALL dbt_destroy(t_3c_m_virt)
597
598 DO i = 1, SIZE(t_3c_o, 1)
599 DO j = 1, SIZE(t_3c_o, 2)
600 CALL dbt_destroy(t_3c_o_occ(i, j))
601 CALL dbt_destroy(t_3c_o_virt(i, j))
602 END DO
603 END DO
604
605 CALL clean_up(mat_dm_occ_global, mat_dm_virt_global)
606
607 CALL timestop(handle)
608
609 END SUBROUTINE compute_mat_p_omega
610
611! **************************************************************************************************
612!> \brief ...
613!> \param mat_P_omega ...
614! **************************************************************************************************
615 SUBROUTINE zero_mat_p_omega(mat_P_omega)
616 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(IN) :: mat_p_omega
617
618 INTEGER :: i_kp, jquad
619
620 DO jquad = 1, SIZE(mat_p_omega, 1)
621 DO i_kp = 1, SIZE(mat_p_omega, 2)
622
623 CALL dbcsr_set(mat_p_omega(jquad, i_kp)%matrix, 0.0_dp)
624
625 END DO
626 END DO
627
628 END SUBROUTINE zero_mat_p_omega
629
630! **************************************************************************************************
631!> \brief ...
632!> \param fm_scaled_dm_occ_tau ...
633!> \param fm_scaled_dm_virt_tau ...
634!> \param tau_tj ...
635!> \param num_integ_points ...
636!> \param nmo ...
637!> \param fm_mo_coeff_occ ...
638!> \param fm_mo_coeff_virt ...
639!> \param fm_mo_coeff_occ_scaled ...
640!> \param fm_mo_coeff_virt_scaled ...
641!> \param mat_dm_occ_global ...
642!> \param mat_dm_virt_global ...
643!> \param matrix_s ...
644!> \param ispin ...
645!> \param Eigenval ...
646!> \param e_fermi ...
647!> \param eps_filter ...
648!> \param memory_info ...
649!> \param unit_nr ...
650!> \param jquad ...
651!> \param do_kpoints_cubic_RPA ...
652!> \param do_kpoints_from_Gamma ...
653!> \param qs_env ...
654!> \param num_cells_dm ...
655!> \param index_to_cell_dm ...
656!> \param para_env ...
657! **************************************************************************************************
658 SUBROUTINE compute_mat_dm_global(fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, tau_tj, num_integ_points, nmo, &
659 fm_mo_coeff_occ, fm_mo_coeff_virt, fm_mo_coeff_occ_scaled, &
660 fm_mo_coeff_virt_scaled, mat_dm_occ_global, mat_dm_virt_global, &
661 matrix_s, ispin, &
662 Eigenval, e_fermi, eps_filter, memory_info, unit_nr, &
663 jquad, do_kpoints_cubic_RPA, do_kpoints_from_Gamma, qs_env, &
664 num_cells_dm, index_to_cell_dm, para_env)
665
666 TYPE(cp_fm_type), INTENT(IN) :: fm_scaled_dm_occ_tau, &
667 fm_scaled_dm_virt_tau
668 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: tau_tj
669 INTEGER, INTENT(IN) :: num_integ_points, nmo
670 TYPE(cp_fm_type), INTENT(IN) :: fm_mo_coeff_occ, fm_mo_coeff_virt, &
671 fm_mo_coeff_occ_scaled, &
672 fm_mo_coeff_virt_scaled
673 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_dm_occ_global, mat_dm_virt_global
674 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(IN) :: matrix_s
675 INTEGER, INTENT(IN) :: ispin
676 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: eigenval
677 REAL(kind=dp), INTENT(IN) :: e_fermi, eps_filter
678 LOGICAL, INTENT(IN) :: memory_info
679 INTEGER, INTENT(IN) :: unit_nr, jquad
680 LOGICAL, INTENT(IN) :: do_kpoints_cubic_rpa, &
681 do_kpoints_from_gamma
682 TYPE(qs_environment_type), POINTER :: qs_env
683 INTEGER, INTENT(OUT) :: num_cells_dm
684 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell_dm
685 TYPE(mp_para_env_type), INTENT(IN) :: para_env
686
687 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_mat_dm_global'
688 REAL(kind=dp), PARAMETER :: stabilize_exp = 70.0_dp
689
690 INTEGER :: handle, i_global, iib, iquad, jjb, &
691 ncol_local, nrow_local, size_dm_occ, &
692 size_dm_virt
693 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
694 REAL(kind=dp) :: tau
695
696 CALL timeset(routinen, handle)
697
698 IF (memory_info .AND. unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
699 "RPA_LOW_SCALING_INFO| Started with time point: ", jquad
700
701 tau = tau_tj(jquad)
702
703 IF (do_kpoints_cubic_rpa) THEN
704
705 CALL compute_transl_dm(mat_dm_occ_global, qs_env, &
706 ispin, num_integ_points, jquad, e_fermi, tau, &
707 eps_filter, num_cells_dm, index_to_cell_dm, &
708 remove_occ=.false., remove_virt=.true., first_jquad=1)
709
710 CALL compute_transl_dm(mat_dm_virt_global, qs_env, &
711 ispin, num_integ_points, jquad, e_fermi, tau, &
712 eps_filter, num_cells_dm, index_to_cell_dm, &
713 remove_occ=.true., remove_virt=.false., first_jquad=1)
714
715 ELSE IF (do_kpoints_from_gamma) THEN
716
717 CALL compute_periodic_dm(mat_dm_occ_global, qs_env, &
718 ispin, num_integ_points, jquad, e_fermi, tau, &
719 remove_occ=.false., remove_virt=.true., &
720 alloc_dm=(jquad == 1))
721
722 CALL compute_periodic_dm(mat_dm_virt_global, qs_env, &
723 ispin, num_integ_points, jquad, e_fermi, tau, &
724 remove_occ=.true., remove_virt=.false., &
725 alloc_dm=(jquad == 1))
726
727 num_cells_dm = 1
728
729 ELSE
730
731 num_cells_dm = 1
732
733 CALL para_env%sync()
734
735 ! get info of fm_mo_coeff_occ
736 CALL cp_fm_get_info(matrix=fm_mo_coeff_occ, &
737 nrow_local=nrow_local, &
738 ncol_local=ncol_local, &
739 row_indices=row_indices, &
740 col_indices=col_indices)
741
742 ! Multiply the occupied and the virtual MO coefficients with the factor exp((-e_i-e_F)*tau/2).
743 ! Then, we simply get the sum over all occ states and virt. states by a simple matrix-matrix
744 ! multiplication.
745
746 ! first, the occ
747 DO jjb = 1, nrow_local
748 DO iib = 1, ncol_local
749 i_global = col_indices(iib)
750
751 ! hard coded: exponential function gets NaN if argument is negative with large absolute value
752 ! use 69, since e^(-69) = 10^(-30) which should be sufficiently small that it does not matter
753 IF (abs(tau*0.5_dp*(eigenval(i_global) - e_fermi)) < stabilize_exp) THEN
754 fm_mo_coeff_occ_scaled%local_data(jjb, iib) = &
755 fm_mo_coeff_occ%local_data(jjb, iib)*exp(tau*0.5_dp*(eigenval(i_global) - e_fermi))
756 ELSE
757 fm_mo_coeff_occ_scaled%local_data(jjb, iib) = 0.0_dp
758 END IF
759
760 END DO
761 END DO
762
763 ! get info of fm_mo_coeff_virt
764 CALL cp_fm_get_info(matrix=fm_mo_coeff_virt, &
765 nrow_local=nrow_local, &
766 ncol_local=ncol_local, &
767 row_indices=row_indices, &
768 col_indices=col_indices)
769
770 ! the same for virt
771 DO jjb = 1, nrow_local
772 DO iib = 1, ncol_local
773 i_global = col_indices(iib)
774
775 IF (abs(tau*0.5_dp*(eigenval(i_global) - e_fermi)) < stabilize_exp) THEN
776 fm_mo_coeff_virt_scaled%local_data(jjb, iib) = &
777 fm_mo_coeff_virt%local_data(jjb, iib)*exp(-tau*0.5_dp*(eigenval(i_global) - e_fermi))
778 ELSE
779 fm_mo_coeff_virt_scaled%local_data(jjb, iib) = 0.0_dp
780 END IF
781
782 END DO
783 END DO
784
785 CALL para_env%sync()
786
787 size_dm_occ = nmo
788 size_dm_virt = nmo
789
790 CALL parallel_gemm(transa="N", transb="T", m=size_dm_occ, n=size_dm_occ, k=nmo, alpha=1.0_dp, &
791 matrix_a=fm_mo_coeff_occ_scaled, matrix_b=fm_mo_coeff_occ_scaled, beta=0.0_dp, &
792 matrix_c=fm_scaled_dm_occ_tau)
793
794 CALL parallel_gemm(transa="N", transb="T", m=size_dm_virt, n=size_dm_virt, k=nmo, alpha=1.0_dp, &
795 matrix_a=fm_mo_coeff_virt_scaled, matrix_b=fm_mo_coeff_virt_scaled, beta=0.0_dp, &
796 matrix_c=fm_scaled_dm_virt_tau)
797
798 IF (jquad == 1) THEN
799
800 ! transfer fm density matrices to dbcsr matrix
801 NULLIFY (mat_dm_occ_global)
802 CALL dbcsr_allocate_matrix_set(mat_dm_occ_global, num_integ_points, 1)
803
804 DO iquad = 1, num_integ_points
805
806 ALLOCATE (mat_dm_occ_global(iquad, 1)%matrix)
807 CALL dbcsr_create(matrix=mat_dm_occ_global(iquad, 1)%matrix, &
808 template=matrix_s(1)%matrix, &
809 matrix_type=dbcsr_type_no_symmetry)
810
811 END DO
812
813 END IF
814
815 CALL copy_fm_to_dbcsr(fm_scaled_dm_occ_tau, &
816 mat_dm_occ_global(jquad, 1)%matrix, &
817 keep_sparsity=.false.)
818
819 CALL dbcsr_filter(mat_dm_occ_global(jquad, 1)%matrix, eps_filter)
820
821 IF (jquad == 1) THEN
822
823 NULLIFY (mat_dm_virt_global)
824 CALL dbcsr_allocate_matrix_set(mat_dm_virt_global, num_integ_points, 1)
825
826 END IF
827
828 ALLOCATE (mat_dm_virt_global(jquad, 1)%matrix)
829 CALL dbcsr_create(matrix=mat_dm_virt_global(jquad, 1)%matrix, &
830 template=matrix_s(1)%matrix, &
831 matrix_type=dbcsr_type_no_symmetry)
832 CALL copy_fm_to_dbcsr(fm_scaled_dm_virt_tau, &
833 mat_dm_virt_global(jquad, 1)%matrix, &
834 keep_sparsity=.false.)
835
836 CALL dbcsr_filter(mat_dm_virt_global(jquad, 1)%matrix, eps_filter)
837
838 ! release memory
839 IF (jquad > 1) THEN
840 CALL dbcsr_set(mat_dm_occ_global(jquad - 1, 1)%matrix, 0.0_dp)
841 CALL dbcsr_set(mat_dm_virt_global(jquad - 1, 1)%matrix, 0.0_dp)
842 CALL dbcsr_filter(mat_dm_occ_global(jquad - 1, 1)%matrix, 0.0_dp)
843 CALL dbcsr_filter(mat_dm_virt_global(jquad - 1, 1)%matrix, 0.0_dp)
844 END IF
845
846 END IF ! do kpoints
847
848 CALL timestop(handle)
849
850 END SUBROUTINE compute_mat_dm_global
851
852! **************************************************************************************************
853!> \brief ...
854!> \param mat_dm_occ_global ...
855!> \param mat_dm_virt_global ...
856! **************************************************************************************************
857 SUBROUTINE clean_up(mat_dm_occ_global, mat_dm_virt_global)
858 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_dm_occ_global, mat_dm_virt_global
859
860 CALL dbcsr_deallocate_matrix_set(mat_dm_occ_global)
861 CALL dbcsr_deallocate_matrix_set(mat_dm_virt_global)
862
863 END SUBROUTINE clean_up
864
865! **************************************************************************************************
866!> \brief Calculate kpoint density matrices (rho(k), owned by kpoint groups)
867!> \param kpoint kpoint environment
868!> \param tau ...
869!> \param e_fermi ...
870!> \param remove_occ ...
871!> \param remove_virt ...
872! **************************************************************************************************
873 SUBROUTINE kpoint_density_matrices_rpa(kpoint, tau, e_fermi, remove_occ, remove_virt)
874
875 TYPE(kpoint_type), POINTER :: kpoint
876 REAL(kind=dp), INTENT(IN) :: tau, e_fermi
877 LOGICAL, INTENT(IN) :: remove_occ, remove_virt
878
879 CHARACTER(LEN=*), PARAMETER :: routinen = 'kpoint_density_matrices_rpa'
880 REAL(kind=dp), PARAMETER :: stabilize_exp = 70.0_dp
881
882 INTEGER :: handle, i_mo, ikpgr, ispin, kplocal, &
883 nao, nmo, nspin
884 INTEGER, DIMENSION(2) :: kp_range
885 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues, exp_scaling, occupation
886 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
887 TYPE(cp_fm_type) :: fwork
888 TYPE(cp_fm_type), POINTER :: cpmat, rpmat
889 TYPE(kpoint_env_type), POINTER :: kp
890 TYPE(mo_set_type), POINTER :: mo_set
891
892 CALL timeset(routinen, handle)
893
894 ! only imaginary wavefunctions supported in kpoint cubic scaling RPA
895 cpassert(kpoint%use_real_wfn .EQV. .false.)
896
897 ! work matrix
898 mo_set => kpoint%kp_env(1)%kpoint_env%mos(1, 1)
899 CALL get_mo_set(mo_set, nao=nao, nmo=nmo)
900
901 ! if this CPASSERT is triggered, please add all virtual MOs to SCF section,
902 ! e.g. ADDED_MOS 1000000
903 cpassert(nao == nmo)
904
905 ALLOCATE (exp_scaling(nmo))
906
907 CALL cp_fm_get_info(mo_set%mo_coeff, matrix_struct=matrix_struct)
908 CALL cp_fm_create(fwork, matrix_struct)
909
910 CALL get_kpoint_info(kpoint, kp_range=kp_range)
911 kplocal = kp_range(2) - kp_range(1) + 1
912
913 DO ikpgr = 1, kplocal
914 kp => kpoint%kp_env(ikpgr)%kpoint_env
915 nspin = SIZE(kp%mos, 2)
916 DO ispin = 1, nspin
917 mo_set => kp%mos(1, ispin)
918 CALL get_mo_set(mo_set, eigenvalues=eigenvalues)
919 rpmat => kp%wmat(1, ispin)
920 cpmat => kp%wmat(2, ispin)
921 CALL get_mo_set(mo_set, occupation_numbers=occupation)
922 CALL cp_fm_to_fm(mo_set%mo_coeff, fwork)
923
924 IF (remove_virt) THEN
925 CALL cp_fm_column_scale(fwork, occupation)
926 END IF
927 IF (remove_occ) THEN
928 CALL cp_fm_column_scale(fwork, 2.0_dp/real(nspin, kind=dp) - occupation)
929 END IF
930
931 ! proper spin
932 IF (nspin == 1) THEN
933 CALL cp_fm_scale(0.5_dp, fwork)
934 END IF
935
936 DO i_mo = 1, nmo
937
938 IF (abs(tau*0.5_dp*(eigenvalues(i_mo) - e_fermi)) < stabilize_exp) THEN
939 exp_scaling(i_mo) = exp(-abs(tau*(eigenvalues(i_mo) - e_fermi)))
940 ELSE
941 exp_scaling(i_mo) = 0.0_dp
942 END IF
943 END DO
944
945 CALL cp_fm_column_scale(fwork, exp_scaling)
946
947 ! Re(c)*Re(c)
948 CALL parallel_gemm("N", "T", nao, nao, nmo, 1.0_dp, mo_set%mo_coeff, fwork, 0.0_dp, rpmat)
949 mo_set => kp%mos(2, ispin)
950 ! Im(c)*Re(c)
951 CALL parallel_gemm("N", "T", nao, nao, nmo, -1.0_dp, mo_set%mo_coeff, fwork, 0.0_dp, cpmat)
952 ! Re(c)*Im(c)
953 CALL parallel_gemm("N", "T", nao, nao, nmo, 1.0_dp, fwork, mo_set%mo_coeff, 1.0_dp, cpmat)
954
955 CALL cp_fm_to_fm(mo_set%mo_coeff, fwork)
956
957 IF (remove_virt) THEN
958 CALL cp_fm_column_scale(fwork, occupation)
959 END IF
960 IF (remove_occ) THEN
961 CALL cp_fm_column_scale(fwork, 2.0_dp/real(nspin, kind=dp) - occupation)
962 END IF
963
964 ! proper spin
965 IF (nspin == 1) THEN
966 CALL cp_fm_scale(0.5_dp, fwork)
967 END IF
968
969 DO i_mo = 1, nmo
970 IF (abs(tau*0.5_dp*(eigenvalues(i_mo) - e_fermi)) < stabilize_exp) THEN
971 exp_scaling(i_mo) = exp(-abs(tau*(eigenvalues(i_mo) - e_fermi)))
972 ELSE
973 exp_scaling(i_mo) = 0.0_dp
974 END IF
975 END DO
976
977 CALL cp_fm_column_scale(fwork, exp_scaling)
978 ! Im(c)*Im(c)
979 CALL parallel_gemm("N", "T", nao, nao, nmo, 1.0_dp, mo_set%mo_coeff, fwork, 1.0_dp, rpmat)
980
981 END DO
982
983 END DO
984
985 CALL cp_fm_release(fwork)
986 DEALLOCATE (exp_scaling)
987
988 CALL timestop(handle)
989
990 END SUBROUTINE kpoint_density_matrices_rpa
991
992! **************************************************************************************************
993!> \brief ...
994!> \param mat_dm_global ...
995!> \param qs_env ...
996!> \param ispin ...
997!> \param num_integ_points ...
998!> \param jquad ...
999!> \param e_fermi ...
1000!> \param tau ...
1001!> \param eps_filter ...
1002!> \param num_cells_dm ...
1003!> \param index_to_cell_dm ...
1004!> \param remove_occ ...
1005!> \param remove_virt ...
1006!> \param first_jquad ...
1007! **************************************************************************************************
1008 SUBROUTINE compute_transl_dm(mat_dm_global, qs_env, ispin, num_integ_points, jquad, e_fermi, tau, &
1009 eps_filter, num_cells_dm, index_to_cell_dm, remove_occ, remove_virt, &
1010 first_jquad)
1011 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_dm_global
1012 TYPE(qs_environment_type), POINTER :: qs_env
1013 INTEGER, INTENT(IN) :: ispin, num_integ_points, jquad
1014 REAL(kind=dp), INTENT(IN) :: e_fermi, tau, eps_filter
1015 INTEGER, INTENT(OUT) :: num_cells_dm
1016 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell_dm
1017 LOGICAL, INTENT(IN) :: remove_occ, remove_virt
1018 INTEGER, INTENT(IN) :: first_jquad
1019
1020 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_transl_dm'
1021
1022 INTEGER :: handle, i_dim, i_img, iquad, jspin, nspin
1023 INTEGER, DIMENSION(3) :: cell_grid_dm
1024 TYPE(cell_type), POINTER :: cell
1025 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_dm_global_work, matrix_s_kp
1026 TYPE(kpoint_type), POINTER :: kpoints
1027 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1028
1029 CALL timeset(routinen, handle)
1030
1031 CALL get_qs_env(qs_env, &
1032 matrix_s_kp=matrix_s_kp, &
1033 mos=mos, &
1034 kpoints=kpoints, &
1035 cell=cell)
1036
1037 nspin = SIZE(mos)
1038
1039 ! we always use an odd number of image cells
1040 ! CAUTION: also at another point, cell_grid_dm is defined, these definitions have to be identical
1041 DO i_dim = 1, 3
1042 cell_grid_dm(i_dim) = (kpoints%nkp_grid(i_dim)/2)*2 - 1
1043 END DO
1044
1045 num_cells_dm = cell_grid_dm(1)*cell_grid_dm(2)*cell_grid_dm(3)
1046
1047 NULLIFY (mat_dm_global_work)
1048 CALL dbcsr_allocate_matrix_set(mat_dm_global_work, nspin, num_cells_dm)
1049
1050 DO jspin = 1, nspin
1051
1052 DO i_img = 1, num_cells_dm
1053
1054 ALLOCATE (mat_dm_global_work(jspin, i_img)%matrix)
1055 CALL dbcsr_create(matrix=mat_dm_global_work(jspin, i_img)%matrix, &
1056 template=matrix_s_kp(1, 1)%matrix, &
1057 ! matrix_type=dbcsr_type_symmetric)
1058 matrix_type=dbcsr_type_no_symmetry)
1059
1060 CALL dbcsr_reserve_all_blocks(mat_dm_global_work(jspin, i_img)%matrix)
1061
1062 CALL dbcsr_set(mat_dm_global_work(ispin, i_img)%matrix, 0.0_dp)
1063
1064 END DO
1065
1066 END DO
1067
1068 ! density matrices in k-space weighted with EXP(-|e_i-e_F|*t) for occupied orbitals
1069 CALL kpoint_density_matrices_rpa(kpoints, tau, e_fermi, &
1070 remove_occ=remove_occ, remove_virt=remove_virt)
1071
1072 ! overwrite the cell indices in kpoints
1073 CALL init_cell_index_rpa(cell_grid_dm, kpoints%cell_to_index, kpoints%index_to_cell, cell)
1074
1075 ! density matrices in real space, the cell vectors T for transforming are taken from kpoints%index_to_cell
1076 ! (custom made for RPA) and not from sab_nl (which is symmetric and from SCF)
1077 CALL density_matrix_from_kp_to_transl(kpoints, mat_dm_global_work, kpoints%index_to_cell)
1078
1079 ! we need the index to cell for the density matrices later
1080 index_to_cell_dm => kpoints%index_to_cell
1081
1082 ! normally, jquad = 1 to allocate the matrix set, but for GW jquad = 0 is the exchange self-energy
1083 IF (jquad == first_jquad) THEN
1084
1085 NULLIFY (mat_dm_global)
1086 ALLOCATE (mat_dm_global(first_jquad:num_integ_points, num_cells_dm))
1087
1088 DO iquad = first_jquad, num_integ_points
1089 DO i_img = 1, num_cells_dm
1090 NULLIFY (mat_dm_global(iquad, i_img)%matrix)
1091 ALLOCATE (mat_dm_global(iquad, i_img)%matrix)
1092 CALL dbcsr_create(matrix=mat_dm_global(iquad, i_img)%matrix, &
1093 template=matrix_s_kp(1, 1)%matrix, &
1094 matrix_type=dbcsr_type_no_symmetry)
1095
1096 END DO
1097 END DO
1098
1099 END IF
1100
1101 DO i_img = 1, num_cells_dm
1102
1103 ! filter to get rid of the blocks full with zeros on the lower half, otherwise blocks doubled
1104 CALL dbcsr_filter(mat_dm_global_work(ispin, i_img)%matrix, eps_filter)
1105
1106 CALL dbcsr_copy(mat_dm_global(jquad, i_img)%matrix, &
1107 mat_dm_global_work(ispin, i_img)%matrix)
1108
1109 END DO
1110
1111 CALL dbcsr_deallocate_matrix_set(mat_dm_global_work)
1112
1113 CALL timestop(handle)
1114
1115 END SUBROUTINE compute_transl_dm
1116
1117! **************************************************************************************************
1118!> \brief ...
1119!> \param mat_dm_global ...
1120!> \param qs_env ...
1121!> \param ispin ...
1122!> \param num_integ_points ...
1123!> \param jquad ...
1124!> \param e_fermi ...
1125!> \param tau ...
1126!> \param remove_occ ...
1127!> \param remove_virt ...
1128!> \param alloc_dm ...
1129! **************************************************************************************************
1130 SUBROUTINE compute_periodic_dm(mat_dm_global, qs_env, ispin, num_integ_points, jquad, e_fermi, tau, &
1131 remove_occ, remove_virt, alloc_dm)
1132 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_dm_global
1133 TYPE(qs_environment_type), POINTER :: qs_env
1134 INTEGER, INTENT(IN) :: ispin, num_integ_points, jquad
1135 REAL(kind=dp), INTENT(IN) :: e_fermi, tau
1136 LOGICAL, INTENT(IN) :: remove_occ, remove_virt, alloc_dm
1137
1138 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_periodic_dm'
1139
1140 INTEGER :: handle, iquad, jspin, nspin, num_cells_dm
1141 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_dm_global_work, matrix_s_kp
1142 TYPE(kpoint_type), POINTER :: kpoints_g
1143 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1144
1145 CALL timeset(routinen, handle)
1146
1147 NULLIFY (matrix_s_kp, mos)
1148
1149 CALL get_qs_env(qs_env, &
1150 matrix_s_kp=matrix_s_kp, &
1151 mos=mos)
1152
1153 kpoints_g => qs_env%mp2_env%ri_rpa_im_time%kpoints_G
1154
1155 nspin = SIZE(mos)
1156
1157 num_cells_dm = 1
1158
1159 NULLIFY (mat_dm_global_work)
1160 CALL dbcsr_allocate_matrix_set(mat_dm_global_work, nspin, num_cells_dm)
1161
1162 ! if necessaray, allocate mat_dm_global
1163 IF (alloc_dm) THEN
1164
1165 NULLIFY (mat_dm_global)
1166 ALLOCATE (mat_dm_global(1:num_integ_points, num_cells_dm))
1167
1168 DO iquad = 1, num_integ_points
1169 NULLIFY (mat_dm_global(iquad, 1)%matrix)
1170 ALLOCATE (mat_dm_global(iquad, 1)%matrix)
1171 CALL dbcsr_create(matrix=mat_dm_global(iquad, 1)%matrix, &
1172 template=matrix_s_kp(1, 1)%matrix, &
1173 matrix_type=dbcsr_type_no_symmetry)
1174
1175 END DO
1176
1177 END IF
1178
1179 DO jspin = 1, nspin
1180
1181 ALLOCATE (mat_dm_global_work(jspin, 1)%matrix)
1182 CALL dbcsr_create(matrix=mat_dm_global_work(jspin, 1)%matrix, &
1183 template=matrix_s_kp(1, 1)%matrix, &
1184 matrix_type=dbcsr_type_no_symmetry)
1185
1186 CALL dbcsr_reserve_all_blocks(mat_dm_global_work(jspin, 1)%matrix)
1187
1188 CALL dbcsr_set(mat_dm_global_work(jspin, 1)%matrix, 0.0_dp)
1189
1190 END DO
1191
1192 ! density matrices in k-space weighted with EXP(-|e_i-e_F|*t) for occupied orbitals
1193 CALL kpoint_density_matrices_rpa(kpoints_g, tau, e_fermi, &
1194 remove_occ=remove_occ, remove_virt=remove_virt)
1195
1196 CALL density_matrix_from_kp_to_mic(kpoints_g, mat_dm_global_work, qs_env)
1197
1198 CALL dbcsr_copy(mat_dm_global(jquad, 1)%matrix, &
1199 mat_dm_global_work(ispin, 1)%matrix)
1200
1201 CALL dbcsr_deallocate_matrix_set(mat_dm_global_work)
1202
1203 CALL timestop(handle)
1204
1205 END SUBROUTINE compute_periodic_dm
1206
1207 ! **************************************************************************************************
1208!> \brief ...
1209!> \param kpoints_G ...
1210!> \param mat_dm_global_work ...
1211!> \param qs_env ...
1212! **************************************************************************************************
1213 SUBROUTINE density_matrix_from_kp_to_mic(kpoints_G, mat_dm_global_work, qs_env)
1214
1215 TYPE(kpoint_type), POINTER :: kpoints_g
1216 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_dm_global_work
1217 TYPE(qs_environment_type), POINTER :: qs_env
1218
1219 CHARACTER(LEN=*), PARAMETER :: routinen = 'density_matrix_from_kp_to_mic'
1220
1221 INTEGER :: handle, iatom, iatom_old, ik, irow, &
1222 ispin, jatom, jatom_old, jcol, nao, &
1223 ncol_local, nkp, nrow_local, nspin, &
1224 num_cells
1225 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_from_ao_index
1226 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1227 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
1228 REAL(kind=dp) :: contribution, weight_im, weight_re
1229 REAL(kind=dp), DIMENSION(3, 3) :: hmat
1230 REAL(kind=dp), DIMENSION(:), POINTER :: wkp
1231 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
1232 TYPE(cell_type), POINTER :: cell
1233 TYPE(cp_fm_type) :: fm_mat_work
1234 TYPE(cp_fm_type), POINTER :: cpmat, rpmat
1235 TYPE(kpoint_env_type), POINTER :: kp
1236 TYPE(mo_set_type), POINTER :: mo_set
1237 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1238
1239 CALL timeset(routinen, handle)
1240
1241 NULLIFY (xkp, wkp)
1242
1243 CALL cp_fm_create(fm_mat_work, kpoints_g%kp_env(1)%kpoint_env%wmat(1, 1)%matrix_struct)
1244 CALL cp_fm_set_all(fm_mat_work, 0.0_dp)
1245
1246 CALL get_kpoint_info(kpoints_g, nkp=nkp, xkp=xkp, wkp=wkp)
1247 index_to_cell => kpoints_g%index_to_cell
1248 num_cells = SIZE(index_to_cell, 2)
1249
1250 nspin = SIZE(mat_dm_global_work, 1)
1251
1252 mo_set => kpoints_g%kp_env(1)%kpoint_env%mos(1, 1)
1253 CALL get_mo_set(mo_set, nao=nao)
1254
1255 ALLOCATE (atom_from_ao_index(nao))
1256
1257 CALL get_atom_index_from_basis_function_index(qs_env, atom_from_ao_index, nao, "ORB")
1258
1259 CALL cp_fm_get_info(matrix=kpoints_g%kp_env(1)%kpoint_env%wmat(1, 1), &
1260 nrow_local=nrow_local, &
1261 ncol_local=ncol_local, &
1262 row_indices=row_indices, &
1263 col_indices=col_indices)
1264
1265 NULLIFY (cell, particle_set)
1266 CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
1267 CALL get_cell(cell=cell, h=hmat)
1268
1269 iatom_old = 0
1270 jatom_old = 0
1271
1272 DO ispin = 1, nspin
1273
1274 CALL dbcsr_set(mat_dm_global_work(ispin, 1)%matrix, 0.0_dp)
1275
1276 DO ik = 1, nkp
1277
1278 kp => kpoints_g%kp_env(ik)%kpoint_env
1279 rpmat => kp%wmat(1, ispin)
1280 cpmat => kp%wmat(2, ispin)
1281
1282 DO irow = 1, nrow_local
1283 DO jcol = 1, ncol_local
1284
1285 iatom = atom_from_ao_index(row_indices(irow))
1286 jatom = atom_from_ao_index(col_indices(jcol))
1287
1288 IF (iatom /= iatom_old .OR. jatom /= jatom_old) THEN
1289
1290 CALL compute_weight_re_im(weight_re, weight_im, &
1291 num_cells, iatom, jatom, xkp(1:3, ik), wkp(ik), &
1292 cell, index_to_cell, hmat, particle_set)
1293
1294 iatom_old = iatom
1295 jatom_old = jatom
1296
1297 END IF
1298
1299 ! minus sign because of i^2 = -1
1300 contribution = weight_re*rpmat%local_data(irow, jcol) - &
1301 weight_im*cpmat%local_data(irow, jcol)
1302
1303 fm_mat_work%local_data(irow, jcol) = fm_mat_work%local_data(irow, jcol) + contribution
1304
1305 END DO
1306 END DO
1307
1308 END DO ! ik
1309
1310 CALL copy_fm_to_dbcsr(fm_mat_work, mat_dm_global_work(ispin, 1)%matrix, keep_sparsity=.false.)
1311 CALL cp_fm_set_all(fm_mat_work, 0.0_dp)
1312
1313 END DO
1314
1315 CALL cp_fm_release(fm_mat_work)
1316 DEALLOCATE (atom_from_ao_index)
1317
1318 CALL timestop(handle)
1319
1320 END SUBROUTINE density_matrix_from_kp_to_mic
1321
1322! **************************************************************************************************
1323!> \brief ...
1324!> \param kpoints ...
1325!> \param mat_dm_global_work ...
1326!> \param index_to_cell ...
1327! **************************************************************************************************
1328 SUBROUTINE density_matrix_from_kp_to_transl(kpoints, mat_dm_global_work, index_to_cell)
1329
1330 TYPE(kpoint_type), POINTER :: kpoints
1331 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(IN) :: mat_dm_global_work
1332 INTEGER, DIMENSION(:, :), INTENT(IN) :: index_to_cell
1333
1334 CHARACTER(LEN=*), PARAMETER :: routinen = 'density_matrix_from_kp_to_transl'
1335
1336 INTEGER :: handle, icell, ik, ispin, nkp, nspin, &
1337 xcell, ycell, zcell
1338 REAL(kind=dp) :: arg, coskl, sinkl
1339 REAL(kind=dp), DIMENSION(:), POINTER :: wkp
1340 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
1341 TYPE(cp_fm_type), POINTER :: cpmat, rpmat
1342 TYPE(dbcsr_type), POINTER :: mat_work_im, mat_work_re
1343 TYPE(kpoint_env_type), POINTER :: kp
1344
1345 CALL timeset(routinen, handle)
1346
1347 NULLIFY (xkp, wkp)
1348
1349 NULLIFY (mat_work_re)
1350 CALL dbcsr_init_p(mat_work_re)
1351 CALL dbcsr_create(matrix=mat_work_re, &
1352 template=mat_dm_global_work(1, 1)%matrix, &
1353 matrix_type=dbcsr_type_no_symmetry)
1354
1355 NULLIFY (mat_work_im)
1356 CALL dbcsr_init_p(mat_work_im)
1357 CALL dbcsr_create(matrix=mat_work_im, &
1358 template=mat_dm_global_work(1, 1)%matrix, &
1359 matrix_type=dbcsr_type_no_symmetry)
1360
1361 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, wkp=wkp)
1362
1363 nspin = SIZE(mat_dm_global_work, 1)
1364
1365 cpassert(SIZE(mat_dm_global_work, 2) == SIZE(index_to_cell, 2))
1366
1367 DO ispin = 1, nspin
1368
1369 DO icell = 1, SIZE(mat_dm_global_work, 2)
1370
1371 CALL dbcsr_set(mat_dm_global_work(ispin, icell)%matrix, 0.0_dp)
1372
1373 END DO
1374
1375 END DO
1376
1377 DO ispin = 1, nspin
1378
1379 DO ik = 1, nkp
1380
1381 kp => kpoints%kp_env(ik)%kpoint_env
1382 rpmat => kp%wmat(1, ispin)
1383 cpmat => kp%wmat(2, ispin)
1384
1385 CALL copy_fm_to_dbcsr(rpmat, mat_work_re, keep_sparsity=.false.)
1386 CALL copy_fm_to_dbcsr(cpmat, mat_work_im, keep_sparsity=.false.)
1387
1388 DO icell = 1, SIZE(mat_dm_global_work, 2)
1389
1390 xcell = index_to_cell(1, icell)
1391 ycell = index_to_cell(2, icell)
1392 zcell = index_to_cell(3, icell)
1393
1394 arg = real(xcell, dp)*xkp(1, ik) + real(ycell, dp)*xkp(2, ik) + real(zcell, dp)*xkp(3, ik)
1395 coskl = wkp(ik)*cos(twopi*arg)
1396 sinkl = wkp(ik)*sin(twopi*arg)
1397
1398 CALL dbcsr_add(mat_dm_global_work(ispin, icell)%matrix, mat_work_re, 1.0_dp, coskl)
1399 CALL dbcsr_add(mat_dm_global_work(ispin, icell)%matrix, mat_work_im, 1.0_dp, sinkl)
1400
1401 END DO
1402
1403 END DO
1404 END DO
1405
1406 CALL dbcsr_release_p(mat_work_re)
1407 CALL dbcsr_release_p(mat_work_im)
1408
1409 CALL timestop(handle)
1410
1411 END SUBROUTINE density_matrix_from_kp_to_transl
1412
1413! **************************************************************************************************
1414!> \brief ...
1415!> \param cell_grid ...
1416!> \param cell_to_index ...
1417!> \param index_to_cell ...
1418!> \param cell ...
1419! **************************************************************************************************
1420 SUBROUTINE init_cell_index_rpa(cell_grid, cell_to_index, index_to_cell, cell)
1421 INTEGER, DIMENSION(3), INTENT(IN) :: cell_grid
1422 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1423 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
1424 TYPE(cell_type), INTENT(IN), POINTER :: cell
1425
1426 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_cell_index_rpa'
1427
1428 INTEGER :: cell_counter, handle, i_cell, &
1429 index_min_dist, num_cells, xcell, &
1430 ycell, zcell
1431 INTEGER, DIMENSION(3) :: itm
1432 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell_unsorted
1433 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_unsorted
1434 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: abs_cell_vectors
1435 REAL(kind=dp), DIMENSION(3) :: cell_vector
1436 REAL(kind=dp), DIMENSION(3, 3) :: hmat
1437
1438 CALL timeset(routinen, handle)
1439
1440 CALL get_cell(cell=cell, h=hmat)
1441
1442 num_cells = cell_grid(1)*cell_grid(2)*cell_grid(3)
1443 itm(:) = cell_grid(:)/2
1444
1445 ! check that real space super lattice is a (2n+1)x(2m+1)x(2k+1) super lattice with the unit cell
1446 ! in the middle
1447 cpassert(cell_grid(1) /= itm(1)*2)
1448 cpassert(cell_grid(2) /= itm(2)*2)
1449 cpassert(cell_grid(3) /= itm(3)*2)
1450
1451 IF (ASSOCIATED(cell_to_index)) DEALLOCATE (cell_to_index)
1452 IF (ASSOCIATED(index_to_cell)) DEALLOCATE (index_to_cell)
1453
1454 ALLOCATE (cell_to_index_unsorted(-itm(1):itm(1), -itm(2):itm(2), -itm(3):itm(3)))
1455 cell_to_index_unsorted(:, :, :) = 0
1456
1457 ALLOCATE (index_to_cell_unsorted(3, num_cells))
1458 index_to_cell_unsorted(:, :) = 0
1459
1460 ALLOCATE (cell_to_index(-itm(1):itm(1), -itm(2):itm(2), -itm(3):itm(3)))
1461 cell_to_index(:, :, :) = 0
1462
1463 ALLOCATE (index_to_cell(3, num_cells))
1464 index_to_cell(:, :) = 0
1465
1466 ALLOCATE (abs_cell_vectors(1:num_cells))
1467
1468 cell_counter = 0
1469
1470 DO xcell = -itm(1), itm(1)
1471 DO ycell = -itm(2), itm(2)
1472 DO zcell = -itm(3), itm(3)
1473
1474 cell_counter = cell_counter + 1
1475 cell_to_index_unsorted(xcell, ycell, zcell) = cell_counter
1476
1477 index_to_cell_unsorted(1, cell_counter) = xcell
1478 index_to_cell_unsorted(2, cell_counter) = ycell
1479 index_to_cell_unsorted(3, cell_counter) = zcell
1480
1481 cell_vector(1:3) = matmul(hmat, real(index_to_cell_unsorted(1:3, cell_counter), dp))
1482
1483 abs_cell_vectors(cell_counter) = sqrt(cell_vector(1)**2 + cell_vector(2)**2 + cell_vector(3)**2)
1484
1485 END DO
1486 END DO
1487 END DO
1488
1489 ! first only do all symmetry non-equivalent cells, we need that because chi^T is computed for
1490 ! cell indices T from index_to_cell(:,1:num_cells/2+1)
1491 DO i_cell = 1, num_cells/2 + 1
1492
1493 index_min_dist = minloc(abs_cell_vectors(1:num_cells/2 + 1), dim=1)
1494
1495 xcell = index_to_cell_unsorted(1, index_min_dist)
1496 ycell = index_to_cell_unsorted(2, index_min_dist)
1497 zcell = index_to_cell_unsorted(3, index_min_dist)
1498
1499 index_to_cell(1, i_cell) = xcell
1500 index_to_cell(2, i_cell) = ycell
1501 index_to_cell(3, i_cell) = zcell
1502
1503 cell_to_index(xcell, ycell, zcell) = i_cell
1504
1505 abs_cell_vectors(index_min_dist) = 10000000000.0_dp
1506
1507 END DO
1508
1509 ! now all the remaining cells
1510 DO i_cell = num_cells/2 + 2, num_cells
1511
1512 index_min_dist = minloc(abs_cell_vectors(1:num_cells), dim=1)
1513
1514 xcell = index_to_cell_unsorted(1, index_min_dist)
1515 ycell = index_to_cell_unsorted(2, index_min_dist)
1516 zcell = index_to_cell_unsorted(3, index_min_dist)
1517
1518 index_to_cell(1, i_cell) = xcell
1519 index_to_cell(2, i_cell) = ycell
1520 index_to_cell(3, i_cell) = zcell
1521
1522 cell_to_index(xcell, ycell, zcell) = i_cell
1523
1524 abs_cell_vectors(index_min_dist) = 10000000000.0_dp
1525
1526 END DO
1527
1528 DEALLOCATE (index_to_cell_unsorted, cell_to_index_unsorted, abs_cell_vectors)
1529
1530 CALL timestop(handle)
1531
1532 END SUBROUTINE init_cell_index_rpa
1533
1534! **************************************************************************************************
1535!> \brief ...
1536!> \param i_cell_R ...
1537!> \param i_cell_S ...
1538!> \param i_cell_R_minus_S ...
1539!> \param index_to_cell_3c ...
1540!> \param cell_to_index_3c ...
1541!> \param index_to_cell_dm ...
1542!> \param R_minus_S_needed ...
1543!> \param do_kpoints_cubic_RPA ...
1544! **************************************************************************************************
1545 SUBROUTINE get_diff_index_3c(i_cell_R, i_cell_S, i_cell_R_minus_S, index_to_cell_3c, &
1546 cell_to_index_3c, index_to_cell_dm, R_minus_S_needed, &
1547 do_kpoints_cubic_RPA)
1548
1549 INTEGER, INTENT(IN) :: i_cell_r, i_cell_s
1550 INTEGER, INTENT(OUT) :: i_cell_r_minus_s
1551 INTEGER, ALLOCATABLE, DIMENSION(:, :), INTENT(IN) :: index_to_cell_3c
1552 INTEGER, ALLOCATABLE, DIMENSION(:, :, :), &
1553 INTENT(IN) :: cell_to_index_3c
1554 INTEGER, DIMENSION(:, :), INTENT(IN), POINTER :: index_to_cell_dm
1555 LOGICAL, INTENT(OUT) :: r_minus_s_needed
1556 LOGICAL, INTENT(IN) :: do_kpoints_cubic_rpa
1557
1558 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_diff_index_3c'
1559
1560 INTEGER :: handle, x_cell_r, x_cell_r_minus_s, x_cell_s, y_cell_r, y_cell_r_minus_s, &
1561 y_cell_s, z_cell_r, z_cell_r_minus_s, z_cell_s
1562
1563 CALL timeset(routinen, handle)
1564
1565 IF (do_kpoints_cubic_rpa) THEN
1566
1567 x_cell_r = index_to_cell_3c(1, i_cell_r)
1568 y_cell_r = index_to_cell_3c(2, i_cell_r)
1569 z_cell_r = index_to_cell_3c(3, i_cell_r)
1570
1571 x_cell_s = index_to_cell_dm(1, i_cell_s)
1572 y_cell_s = index_to_cell_dm(2, i_cell_s)
1573 z_cell_s = index_to_cell_dm(3, i_cell_s)
1574
1575 x_cell_r_minus_s = x_cell_r - x_cell_s
1576 y_cell_r_minus_s = y_cell_r - y_cell_s
1577 z_cell_r_minus_s = z_cell_r - z_cell_s
1578
1579 IF (x_cell_r_minus_s >= lbound(cell_to_index_3c, 1) .AND. &
1580 x_cell_r_minus_s <= ubound(cell_to_index_3c, 1) .AND. &
1581 y_cell_r_minus_s >= lbound(cell_to_index_3c, 2) .AND. &
1582 y_cell_r_minus_s <= ubound(cell_to_index_3c, 2) .AND. &
1583 z_cell_r_minus_s >= lbound(cell_to_index_3c, 3) .AND. &
1584 z_cell_r_minus_s <= ubound(cell_to_index_3c, 3)) THEN
1585
1586 i_cell_r_minus_s = cell_to_index_3c(x_cell_r_minus_s, y_cell_r_minus_s, z_cell_r_minus_s)
1587
1588 ! 0 means that there is no 3c index with this R-S vector because R-S is too big and the 3c integral is 0
1589 IF (i_cell_r_minus_s == 0) THEN
1590
1591 r_minus_s_needed = .false.
1592 i_cell_r_minus_s = 0
1593
1594 ELSE
1595
1596 r_minus_s_needed = .true.
1597
1598 END IF
1599
1600 ELSE
1601
1602 i_cell_r_minus_s = 0
1603 r_minus_s_needed = .false.
1604
1605 END IF
1606
1607 ELSE ! no k-points
1608
1609 r_minus_s_needed = .true.
1610 i_cell_r_minus_s = 1
1611
1612 END IF
1613
1614 CALL timestop(handle)
1615
1616 END SUBROUTINE get_diff_index_3c
1617
1618! **************************************************************************************************
1619!> \brief ...
1620!> \param i_cell_R ...
1621!> \param i_cell_S ...
1622!> \param i_cell_T ...
1623!> \param i_cell_R_minus_S_minus_T ...
1624!> \param index_to_cell_3c ...
1625!> \param cell_to_index_3c ...
1626!> \param index_to_cell_dm ...
1627!> \param R_minus_S_minus_T_needed ...
1628!> \param do_kpoints_cubic_RPA ...
1629! **************************************************************************************************
1630 SUBROUTINE get_diff_diff_index_3c(i_cell_R, i_cell_S, i_cell_T, i_cell_R_minus_S_minus_T, &
1631 index_to_cell_3c, cell_to_index_3c, index_to_cell_dm, &
1632 R_minus_S_minus_T_needed, &
1633 do_kpoints_cubic_RPA)
1634
1635 INTEGER, INTENT(IN) :: i_cell_r, i_cell_s, i_cell_t
1636 INTEGER, INTENT(OUT) :: i_cell_r_minus_s_minus_t
1637 INTEGER, DIMENSION(:, :), INTENT(IN) :: index_to_cell_3c
1638 INTEGER, ALLOCATABLE, DIMENSION(:, :, :), &
1639 INTENT(IN) :: cell_to_index_3c
1640 INTEGER, DIMENSION(:, :), INTENT(IN) :: index_to_cell_dm
1641 LOGICAL, INTENT(OUT) :: r_minus_s_minus_t_needed
1642 LOGICAL, INTENT(IN) :: do_kpoints_cubic_rpa
1643
1644 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_diff_diff_index_3c'
1645
1646 INTEGER :: handle, x_cell_r, x_cell_r_minus_s_minus_t, x_cell_s, x_cell_t, y_cell_r, &
1647 y_cell_r_minus_s_minus_t, y_cell_s, y_cell_t, z_cell_r, z_cell_r_minus_s_minus_t, &
1648 z_cell_s, z_cell_t
1649
1650 CALL timeset(routinen, handle)
1651
1652 IF (do_kpoints_cubic_rpa) THEN
1653
1654 x_cell_r = index_to_cell_3c(1, i_cell_r)
1655 y_cell_r = index_to_cell_3c(2, i_cell_r)
1656 z_cell_r = index_to_cell_3c(3, i_cell_r)
1657
1658 x_cell_s = index_to_cell_dm(1, i_cell_s)
1659 y_cell_s = index_to_cell_dm(2, i_cell_s)
1660 z_cell_s = index_to_cell_dm(3, i_cell_s)
1661
1662 x_cell_t = index_to_cell_dm(1, i_cell_t)
1663 y_cell_t = index_to_cell_dm(2, i_cell_t)
1664 z_cell_t = index_to_cell_dm(3, i_cell_t)
1665
1666 x_cell_r_minus_s_minus_t = x_cell_r - x_cell_s - x_cell_t
1667 y_cell_r_minus_s_minus_t = y_cell_r - y_cell_s - y_cell_t
1668 z_cell_r_minus_s_minus_t = z_cell_r - z_cell_s - z_cell_t
1669
1670 IF (x_cell_r_minus_s_minus_t >= lbound(cell_to_index_3c, 1) .AND. &
1671 x_cell_r_minus_s_minus_t <= ubound(cell_to_index_3c, 1) .AND. &
1672 y_cell_r_minus_s_minus_t >= lbound(cell_to_index_3c, 2) .AND. &
1673 y_cell_r_minus_s_minus_t <= ubound(cell_to_index_3c, 2) .AND. &
1674 z_cell_r_minus_s_minus_t >= lbound(cell_to_index_3c, 3) .AND. &
1675 z_cell_r_minus_s_minus_t <= ubound(cell_to_index_3c, 3)) THEN
1676
1677 i_cell_r_minus_s_minus_t = cell_to_index_3c(x_cell_r_minus_s_minus_t, &
1678 y_cell_r_minus_s_minus_t, &
1679 z_cell_r_minus_s_minus_t)
1680
1681 ! index 0 means that there are only no 3c matrix elements because R-S-T is too big
1682 IF (i_cell_r_minus_s_minus_t == 0) THEN
1683
1684 r_minus_s_minus_t_needed = .false.
1685
1686 ELSE
1687
1688 r_minus_s_minus_t_needed = .true.
1689
1690 END IF
1691
1692 ELSE
1693
1694 i_cell_r_minus_s_minus_t = 0
1695 r_minus_s_minus_t_needed = .false.
1696
1697 END IF
1698
1699 ! no k-kpoints
1700 ELSE
1701
1702 r_minus_s_minus_t_needed = .true.
1703 i_cell_r_minus_s_minus_t = 1
1704
1705 END IF
1706
1707 CALL timestop(handle)
1708
1709 END SUBROUTINE get_diff_diff_index_3c
1710
1711END MODULE rpa_im_time
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::get_cell
subroutine, public get_cell(cell, alpha, beta, gamma, deth, orthorhombic, abc, periodic, h, h_inv, symmetry_id, tag)
Get informations about a simulation cell.
Definition cell_types.F:210
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_release_p
subroutine, public dbcsr_release_p(matrix)
...
Definition cp_dbcsr_api.F:222
cp_dbcsr_api::dbcsr_scale
subroutine, public dbcsr_scale(matrix, alpha_scalar)
...
Definition cp_dbcsr_api.F:1188
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:808
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:658
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_clear
subroutine, public dbcsr_clear(matrix)
...
Definition cp_dbcsr_api.F:305
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
cp_dbcsr_api::dbcsr_distribution_get
subroutine, public dbcsr_distribution_get(dist, row_dist, col_dist, nrows, ncols, has_threads, group, mynode, numnodes, nprows, npcols, myprow, mypcol, pgrid, subgroups_defined, prow_group, pcol_group)
...
Definition cp_dbcsr_api.F:572
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_reserve_all_blocks
subroutine, public dbcsr_reserve_all_blocks(matrix)
Reserves all blocks.
Definition cp_dbcsr_contrib.F:295
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_column_scale
subroutine, public cp_fm_column_scale(matrixa, scaling)
scales column i of matrix a with scaling(i)
Definition cp_fm_basic_linalg.F:1690
cp_fm_basic_linalg::cp_fm_scale
subroutine, public cp_fm_scale(alpha, matrix_a)
scales a matrix matrix_a = alpha * matrix_b
Definition cp_fm_basic_linalg.F:1502
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1038
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:534
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
dbt_api
This is the start of a dbt_api, all publically needed functions are exported here....
Definition dbt_api.F:17
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:16
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition kinds.F:54
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:529
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:124
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:141
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:533
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:401
qs_tensors_types
Utility methods to build 3-center integral tensors of various types.
Definition qs_tensors_types.F:12
qs_tensors_types::create_2c_tensor
subroutine, public create_2c_tensor(t2c, dist_1, dist_2, pgrid, sizes_1, sizes_2, order, name)
...
Definition qs_tensors_types.F:382
qs_tensors
Utility methods to build 3-center integral tensors of various types.
Definition qs_tensors.F:11
qs_tensors::decompress_tensor
subroutine, public decompress_tensor(tensor, blk_indices, compressed, eps)
...
Definition qs_tensors.F:3533
qs_tensors::get_tensor_occupancy
subroutine, public get_tensor_occupancy(tensor, nze, occ)
...
Definition qs_tensors.F:3624
rpa_gw_im_time_util
Utility routines for GW with imaginary time.
Definition rpa_gw_im_time_util.F:13
rpa_gw_im_time_util::compute_weight_re_im
subroutine, public compute_weight_re_im(weight_re, weight_im, num_cells, iatom, jatom, xkp, wkp_w, cell, index_to_cell, hmat, particle_set)
...
Definition rpa_gw_im_time_util.F:801
rpa_gw_im_time_util::get_atom_index_from_basis_function_index
subroutine, public get_atom_index_from_basis_function_index(qs_env, atom_from_basis_index, basis_size, basis_type, first_bf_from_atom)
...
Definition rpa_gw_im_time_util.F:746
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_dm_global
subroutine, public compute_mat_dm_global(fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, tau_tj, num_integ_points, nmo, fm_mo_coeff_occ, fm_mo_coeff_virt, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, mat_dm_occ_global, mat_dm_virt_global, matrix_s, ispin, eigenval, e_fermi, eps_filter, memory_info, unit_nr, jquad, do_kpoints_cubic_rpa, do_kpoints_from_gamma, qs_env, num_cells_dm, index_to_cell_dm, para_env)
...
Definition rpa_im_time.F:665
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_im_time::compute_periodic_dm
subroutine, public compute_periodic_dm(mat_dm_global, qs_env, ispin, num_integ_points, jquad, e_fermi, tau, remove_occ, remove_virt, alloc_dm)
...
Definition rpa_im_time.F:1132
rpa_im_time::init_cell_index_rpa
subroutine, public init_cell_index_rpa(cell_grid, cell_to_index, index_to_cell, cell)
...
Definition rpa_im_time.F:1421
rpa_im_time::compute_transl_dm
subroutine, public compute_transl_dm(mat_dm_global, qs_env, ispin, num_integ_points, jquad, e_fermi, tau, eps_filter, num_cells_dm, index_to_cell_dm, remove_occ, remove_virt, first_jquad)
...
Definition rpa_im_time.F:1011
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:182
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
hfx_types::block_ind_type
Definition hfx_types.F:372
hfx_types::hfx_compression_type
Definition hfx_types.F:356
kpoint_types::kpoint_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:83
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:175
message_passing::mp_comm_type
Definition message_passing.F:158
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
mp2_types::mp2_type
Definition mp2_types.F:345
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47