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gw_large_cell_gamma.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines from paper [Graml2024]
10!> \author Jan Wilhelm
11!> \date 07.2023
12! **************************************************************************************************
13MODULE gw_large_cell_gamma
14 USE atomic_kind_types, ONLY: atomic_kind_type
15 USE cell_types, ONLY: cell_type,&
16 get_cell,&
17 pbc
18 USE constants_operator, ONLY: operator_coulomb
19 USE cp_cfm_basic_linalg, ONLY: cp_cfm_uplo_to_full
20 USE cp_cfm_cholesky, ONLY: cp_cfm_cholesky_decompose,&
21 cp_cfm_cholesky_invert
22 USE cp_cfm_diag, ONLY: cp_cfm_geeig
23 USE cp_cfm_types, ONLY: cp_cfm_create,&
24 cp_cfm_get_info,&
25 cp_cfm_release,&
26 cp_cfm_to_cfm,&
27 cp_cfm_to_fm,&
28 cp_cfm_type,&
29 cp_fm_to_cfm
30 USE cp_dbcsr_api, ONLY: &
31 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_block_p, &
32 dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
33 dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_release, dbcsr_set, &
34 dbcsr_type
35 USE cp_dbcsr_contrib, ONLY: dbcsr_reserve_all_blocks
36 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
37 copy_fm_to_dbcsr,&
38 dbcsr_deallocate_matrix_set
39 USE cp_files, ONLY: close_file,&
40 open_file
41 USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
42 USE cp_fm_diag, ONLY: cp_fm_power
43 USE cp_fm_types, ONLY: &
44 cp_fm_create, cp_fm_get_diag, cp_fm_get_info, cp_fm_read_unformatted, cp_fm_release, &
45 cp_fm_set_all, cp_fm_to_fm, cp_fm_type, cp_fm_write_unformatted
46 USE cp_log_handling, ONLY: cp_get_default_logger,&
47 cp_logger_type
48 USE cp_output_handling, ONLY: cp_p_file,&
49 cp_print_key_should_output,&
50 cp_print_key_unit_nr
51 USE dbt_api, ONLY: dbt_clear,&
52 dbt_contract,&
53 dbt_copy,&
54 dbt_create,&
55 dbt_destroy,&
56 dbt_type
57 USE gw_communication, ONLY: fm_to_local_tensor,&
58 local_dbt_to_global_mat
59 USE gw_utils, ONLY: analyt_conti_and_print,&
60 de_init_bs_env,&
61 time_to_freq
62 USE input_constants, ONLY: rtp_method_bse
63 USE input_section_types, ONLY: section_vals_type
64 USE kinds, ONLY: default_string_length,&
65 dp,&
66 int_8
67 USE kpoint_coulomb_2c, ONLY: build_2c_coulomb_matrix_kp
68 USE kpoint_types, ONLY: kpoint_type
69 USE machine, ONLY: m_walltime
70 USE mathconstants, ONLY: twopi,&
71 z_one,&
72 z_zero
73 USE message_passing, ONLY: mp_file_delete
74 USE mp2_ri_2c, ONLY: ri_2c_integral_mat
75 USE parallel_gemm_api, ONLY: parallel_gemm
76 USE particle_types, ONLY: particle_type
77 USE post_scf_bandstructure_types, ONLY: post_scf_bandstructure_type
78 USE post_scf_bandstructure_utils, ONLY: mic_contribution_from_ikp,&
79 cfm_ikp_from_fm_gamma,&
80 get_all_vbm_cbm_bandgaps
81 USE qs_environment_types, ONLY: get_qs_env,&
82 qs_environment_type
83 USE qs_kind_types, ONLY: qs_kind_type
84 USE qs_tensors, ONLY: build_3c_integrals
85 USE rpa_gw_kpoints_util, ONLY: cp_cfm_power
86#include "./base/base_uses.f90"
87
88 IMPLICIT NONE
89
90 PRIVATE
91
92 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_large_cell_gamma'
93
94 PUBLIC :: gw_calc_large_cell_gamma, &
95 compute_3c_integrals
96
97CONTAINS
98
99! **************************************************************************************************
100!> \brief Perform GW band structure calculation
101!> \param qs_env ...
102!> \param bs_env ...
103!> \par History
104!> * 07.2023 created [Jan Wilhelm]
105! **************************************************************************************************
106 SUBROUTINE gw_calc_large_cell_gamma(qs_env, bs_env)
107 TYPE(qs_environment_type), POINTER :: qs_env
108 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
109
110 CHARACTER(LEN=*), PARAMETER :: routinen = 'gw_calc_large_cell_Gamma'
111
112 INTEGER :: handle
113 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_sigma_x_gamma, fm_w_mic_time
114 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_sigma_c_gamma_time
115
116 CALL timeset(routinen, handle)
117
118 ! G^occ_µλ(i|τ|,k=0) = sum_n^occ C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0)
119 ! G^vir_µλ(i|τ|,k=0) = sum_n^vir C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0)
120 ! χ_PQ(iτ,k=0) = sum_λν [sum_µ (µν|P) G^occ_µλ(i|τ|)] [sum_σ (σλ|Q) G^vir_σν(i|τ|)]
121 CALL get_mat_chi_gamma_tau(bs_env, qs_env, bs_env%mat_chi_Gamma_tau)
122
123 ! χ_PQ(iτ,k=0) -> χ_PQ(iω,k) -> ε_PQ(iω,k) -> W_PQ(iω,k) -> W^MIC_PQ(iτ) -> M^-1*W^MIC*M^-1
124 CALL get_w_mic(bs_env, qs_env, bs_env%mat_chi_Gamma_tau, fm_w_mic_time)
125
126 ! D_µν = sum_n^occ C_µn(k=0) C_νn(k=0), V^trunc_PQ = sum_cell_R <phi_P,0|V^trunc|phi_Q,R>
127 ! Σ^x_λσ(k=0) = sum_νQ [sum_P (νσ|P) V^trunc_PQ] [sum_µ (λµ|Q) D_µν)]
128 CALL get_sigma_x(bs_env, qs_env, fm_sigma_x_gamma)
129
130 ! Σ^c_λσ(iτ,k=0) = sum_νQ [sum_P (νσ|P) W^MIC_PQ(iτ)] [sum_µ (λµ|Q) G^occ_µν(i|τ|)], τ < 0
131 ! Σ^c_λσ(iτ,k=0) = sum_νQ [sum_P (νσ|P) W^MIC_PQ(iτ)] [sum_µ (λµ|Q) G^vir_µν(i|τ|)], τ > 0
132 CALL get_sigma_c(bs_env, qs_env, fm_w_mic_time, fm_sigma_c_gamma_time)
133
134 ! Σ^c_λσ(iτ,k=0) -> Σ^c_nn(ϵ,k); ϵ_nk^GW = ϵ_nk^DFT + Σ^c_nn(ϵ,k) + Σ^x_nn(k) - v^xc_nn(k)
135 CALL compute_qp_energies(bs_env, qs_env, fm_sigma_x_gamma, fm_sigma_c_gamma_time)
136
137 CALL de_init_bs_env(bs_env)
138
139 CALL timestop(handle)
140
141 END SUBROUTINE gw_calc_large_cell_gamma
142
143! **************************************************************************************************
144!> \brief ...
145!> \param bs_env ...
146!> \param qs_env ...
147!> \param mat_chi_Gamma_tau ...
148! **************************************************************************************************
149 SUBROUTINE get_mat_chi_gamma_tau(bs_env, qs_env, mat_chi_Gamma_tau)
150 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
151 TYPE(qs_environment_type), POINTER :: qs_env
152 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
153
154 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_mat_chi_Gamma_tau'
155
156 INTEGER :: handle, i_intval_idx, i_t, inner_loop_atoms_interval_index, ispin, j_intval_idx
157 INTEGER, DIMENSION(2) :: i_atoms, il_atoms, j_atoms
158 LOGICAL :: dist_too_long_i, dist_too_long_j
159 REAL(kind=dp) :: t1, tau
160 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, t_3c_for_gocc, &
161 t_3c_for_gvir, t_3c_x_gocc, &
162 t_3c_x_gocc_2, t_3c_x_gvir, &
163 t_3c_x_gvir_2
164
165 CALL timeset(routinen, handle)
166
167 DO i_t = 1, bs_env%num_time_freq_points
168
169 t1 = m_walltime()
170
171 IF (bs_env%read_chi(i_t)) THEN
172
173 CALL fm_read(bs_env%fm_RI_RI, bs_env, bs_env%chi_name, i_t)
174
175 CALL copy_fm_to_dbcsr(bs_env%fm_RI_RI, mat_chi_gamma_tau(i_t)%matrix, &
176 keep_sparsity=.false.)
177
178 IF (bs_env%unit_nr > 0) THEN
179 WRITE (bs_env%unit_nr, '(T2,A,I5,A,I3,A,F7.1,A)') &
180 χτ'Read (i,k=0) from file for time point ', i_t, ' /', &
181 bs_env%num_time_freq_points, &
182 ', Execution time', m_walltime() - t1, ' s'
183 END IF
184
185 cycle
186
187 END IF
188
189 IF (.NOT. bs_env%calc_chi(i_t)) cycle
190
191 CALL create_tensors_chi(t_2c_gocc, t_2c_gvir, t_3c_for_gocc, t_3c_for_gvir, &
192 t_3c_x_gocc, t_3c_x_gvir, t_3c_x_gocc_2, t_3c_x_gvir_2, bs_env)
193
194 ! 1. compute G^occ and G^vir
195 ! Background: G^σ(iτ) = G^occ,σ(iτ) * Θ(-τ) + G^vir,σ(iτ) * Θ(τ), σ ∈ {↑,↓}
196 ! G^occ,σ_µλ(i|τ|,k=0) = sum_n^occ C^σ_µn(k=0) e^(-|(ϵ^σ_nk=0-ϵ_F)τ|) C^σ_λn(k=0)
197 ! G^vir,σ_µλ(i|τ|,k=0) = sum_n^vir C^σ_µn(k=0) e^(-|(ϵ^σ_nk=0-ϵ_F)τ|) C^σ_λn(k=0)
198 tau = bs_env%imag_time_points(i_t)
199
200 DO ispin = 1, bs_env%n_spin
201 CALL g_occ_vir(bs_env, tau, bs_env%fm_Gocc, ispin, occ=.true., vir=.false.)
202 CALL g_occ_vir(bs_env, tau, bs_env%fm_Gvir, ispin, occ=.false., vir=.true.)
203
204 CALL fm_to_local_tensor(bs_env%fm_Gocc, bs_env%mat_ao_ao%matrix, &
205 bs_env%mat_ao_ao_tensor%matrix, t_2c_gocc, bs_env, &
206 bs_env%atoms_j_t_group)
207 CALL fm_to_local_tensor(bs_env%fm_Gvir, bs_env%mat_ao_ao%matrix, &
208 bs_env%mat_ao_ao_tensor%matrix, t_2c_gvir, bs_env, &
209 bs_env%atoms_i_t_group)
210
211 ! every group has its own range of i_atoms and j_atoms; only deal with a
212 ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
213 DO i_intval_idx = 1, bs_env%n_intervals_i
214 DO j_intval_idx = 1, bs_env%n_intervals_j
215 i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
216 j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
217
218 DO inner_loop_atoms_interval_index = 1, bs_env%n_intervals_inner_loop_atoms
219
220 il_atoms = bs_env%inner_loop_atom_intervals(1:2, inner_loop_atoms_interval_index)
221
222 CALL check_dist(i_atoms, il_atoms, qs_env, bs_env, dist_too_long_i)
223 CALL check_dist(j_atoms, il_atoms, qs_env, bs_env, dist_too_long_j)
224 IF (dist_too_long_i .OR. dist_too_long_j) cycle
225
226 ! 2. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
227 CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_gocc, i_atoms, il_atoms)
228
229 ! 3. tensor operation M_λνP(iτ) = sum_µ (µν|P) G^occ_µλ(i|τ|,k=0)
230 CALL g_times_3c(t_3c_for_gocc, t_2c_gocc, t_3c_x_gocc, bs_env, &
231 j_atoms, i_atoms, il_atoms)
232
233 ! 4. compute 3-center integrals (σλ|Q) ("|": truncated Coulomb operator)
234 CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_gvir, j_atoms, il_atoms)
235
236 ! 5. tensor operation N_νλQ(iτ) = sum_σ (σλ|Q) G^vir_σν(i|τ|,k=0)
237 CALL g_times_3c(t_3c_for_gvir, t_2c_gvir, t_3c_x_gvir, bs_env, &
238 i_atoms, j_atoms, il_atoms)
239
240 END DO ! IL_atoms
241
242 ! 6. reorder tensors
243 CALL dbt_copy(t_3c_x_gocc, t_3c_x_gocc_2, move_data=.true., order=[1, 3, 2])
244 CALL dbt_copy(t_3c_x_gvir, t_3c_x_gvir_2, move_data=.true.)
245
246 ! 7. tensor operation χ_PQ(iτ,k=0) = sum_λν M_λνP(iτ) N_νλQ(iτ),
247 CALL dbt_contract(alpha=bs_env%spin_degeneracy, &
248 tensor_1=t_3c_x_gocc_2, tensor_2=t_3c_x_gvir_2, &
249 beta=1.0_dp, tensor_3=bs_env%t_chi, &
250 contract_1=[2, 3], notcontract_1=[1], map_1=[1], &
251 contract_2=[2, 3], notcontract_2=[1], map_2=[2], &
252 filter_eps=bs_env%eps_filter, move_data=.true.)
253
254 END DO ! j_atoms
255 END DO ! i_atoms
256 END DO ! ispin
257
258 ! 8. communicate data of χ_PQ(iτ,k=0) in tensor bs_env%t_chi (which local in the
259 ! subgroup) to the global dbcsr matrix mat_chi_Gamma_tau (which stores
260 ! χ_PQ(iτ,k=0) for all time points)
261 CALL local_dbt_to_global_mat(bs_env%t_chi, bs_env%mat_RI_RI_tensor%matrix, &
262 mat_chi_gamma_tau(i_t)%matrix, bs_env%para_env)
263
264 CALL write_matrix(mat_chi_gamma_tau(i_t)%matrix, i_t, bs_env%chi_name, &
265 bs_env%fm_RI_RI, qs_env)
266
267 CALL destroy_tensors_chi(t_2c_gocc, t_2c_gvir, t_3c_for_gocc, t_3c_for_gvir, &
268 t_3c_x_gocc, t_3c_x_gvir, t_3c_x_gocc_2, t_3c_x_gvir_2)
269
270 IF (bs_env%unit_nr > 0) THEN
271 WRITE (bs_env%unit_nr, '(T2,A,I13,A,I3,A,F7.1,A)') &
272 χτ'Computed (i,k=0) for time point', i_t, ' /', bs_env%num_time_freq_points, &
273 ', Execution time', m_walltime() - t1, ' s'
274 END IF
275
276 END DO ! i_t
277
278 IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
279
280 CALL timestop(handle)
281
282 END SUBROUTINE get_mat_chi_gamma_tau
283
284! **************************************************************************************************
285!> \brief ...
286!> \param fm ...
287!> \param bs_env ...
288!> \param mat_name ...
289!> \param idx ...
290! **************************************************************************************************
291 SUBROUTINE fm_read(fm, bs_env, mat_name, idx)
292 TYPE(cp_fm_type) :: fm
293 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
294 CHARACTER(LEN=*) :: mat_name
295 INTEGER :: idx
296
297 CHARACTER(LEN=*), PARAMETER :: routinen = 'fm_read'
298
299 CHARACTER(LEN=default_string_length) :: f_chi
300 INTEGER :: handle, unit_nr
301
302 CALL timeset(routinen, handle)
303
304 unit_nr = -1
305 IF (bs_env%para_env%is_source()) THEN
306
307 IF (idx < 10) THEN
308 WRITE (f_chi, '(3A,I1,A)') trim(bs_env%prefix), trim(mat_name), "_0", idx, ".matrix"
309 ELSE IF (idx < 100) THEN
310 WRITE (f_chi, '(3A,I2,A)') trim(bs_env%prefix), trim(mat_name), "_", idx, ".matrix"
311 ELSE
312 cpabort('Please implement more than 99 time/frequency points.')
313 END IF
314
315 CALL open_file(file_name=trim(f_chi), file_action="READ", file_form="UNFORMATTED", &
316 file_position="REWIND", file_status="OLD", unit_number=unit_nr)
317
318 END IF
319
320 CALL cp_fm_read_unformatted(fm, unit_nr)
321
322 IF (bs_env%para_env%is_source()) CALL close_file(unit_number=unit_nr)
323
324 CALL timestop(handle)
325
326 END SUBROUTINE fm_read
327
328! **************************************************************************************************
329!> \brief ...
330!> \param t_2c_Gocc ...
331!> \param t_2c_Gvir ...
332!> \param t_3c_for_Gocc ...
333!> \param t_3c_for_Gvir ...
334!> \param t_3c_x_Gocc ...
335!> \param t_3c_x_Gvir ...
336!> \param t_3c_x_Gocc_2 ...
337!> \param t_3c_x_Gvir_2 ...
338!> \param bs_env ...
339! **************************************************************************************************
340 SUBROUTINE create_tensors_chi(t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, t_3c_for_Gvir, &
341 t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2, bs_env)
342
343 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, t_3c_for_gocc, &
344 t_3c_for_gvir, t_3c_x_gocc, &
345 t_3c_x_gvir, t_3c_x_gocc_2, &
346 t_3c_x_gvir_2
347 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
348
349 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_tensors_chi'
350
351 INTEGER :: handle
352
353 CALL timeset(routinen, handle)
354
355 CALL dbt_create(bs_env%t_G, t_2c_gocc)
356 CALL dbt_create(bs_env%t_G, t_2c_gvir)
357 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_gocc)
358 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_gvir)
359 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_gocc)
360 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_gvir)
361 CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_gocc_2)
362 CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_gvir_2)
363
364 CALL timestop(handle)
365
366 END SUBROUTINE create_tensors_chi
367
368! **************************************************************************************************
369!> \brief ...
370!> \param t_2c_Gocc ...
371!> \param t_2c_Gvir ...
372!> \param t_3c_for_Gocc ...
373!> \param t_3c_for_Gvir ...
374!> \param t_3c_x_Gocc ...
375!> \param t_3c_x_Gvir ...
376!> \param t_3c_x_Gocc_2 ...
377!> \param t_3c_x_Gvir_2 ...
378! **************************************************************************************************
379 SUBROUTINE destroy_tensors_chi(t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, t_3c_for_Gvir, &
380 t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2)
381 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, t_3c_for_gocc, &
382 t_3c_for_gvir, t_3c_x_gocc, &
383 t_3c_x_gvir, t_3c_x_gocc_2, &
384 t_3c_x_gvir_2
385
386 CHARACTER(LEN=*), PARAMETER :: routinen = 'destroy_tensors_chi'
387
388 INTEGER :: handle
389
390 CALL timeset(routinen, handle)
391
392 CALL dbt_destroy(t_2c_gocc)
393 CALL dbt_destroy(t_2c_gvir)
394 CALL dbt_destroy(t_3c_for_gocc)
395 CALL dbt_destroy(t_3c_for_gvir)
396 CALL dbt_destroy(t_3c_x_gocc)
397 CALL dbt_destroy(t_3c_x_gvir)
398 CALL dbt_destroy(t_3c_x_gocc_2)
399 CALL dbt_destroy(t_3c_x_gvir_2)
400
401 CALL timestop(handle)
402
403 END SUBROUTINE destroy_tensors_chi
404
405! **************************************************************************************************
406!> \brief ...
407!> \param matrix ...
408!> \param matrix_index ...
409!> \param matrix_name ...
410!> \param fm ...
411!> \param qs_env ...
412! **************************************************************************************************
413 SUBROUTINE write_matrix(matrix, matrix_index, matrix_name, fm, qs_env)
414 TYPE(dbcsr_type) :: matrix
415 INTEGER :: matrix_index
416 CHARACTER(LEN=*) :: matrix_name
417 TYPE(cp_fm_type), INTENT(IN), POINTER :: fm
418 TYPE(qs_environment_type), POINTER :: qs_env
419
420 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_matrix'
421
422 INTEGER :: handle
423
424 CALL timeset(routinen, handle)
425
426 CALL cp_fm_set_all(fm, 0.0_dp)
427
428 CALL copy_dbcsr_to_fm(matrix, fm)
429
430 CALL fm_write(fm, matrix_index, matrix_name, qs_env)
431
432 CALL timestop(handle)
433
434 END SUBROUTINE write_matrix
435
436! **************************************************************************************************
437!> \brief ...
438!> \param fm ...
439!> \param matrix_index ...
440!> \param matrix_name ...
441!> \param qs_env ...
442! **************************************************************************************************
443 SUBROUTINE fm_write(fm, matrix_index, matrix_name, qs_env)
444 TYPE(cp_fm_type) :: fm
445 INTEGER :: matrix_index
446 CHARACTER(LEN=*) :: matrix_name
447 TYPE(qs_environment_type), POINTER :: qs_env
448
449 CHARACTER(LEN=*), PARAMETER :: key = 'PROPERTIES%BANDSTRUCTURE%GW%PRINT%RESTART', &
450 routinen = 'fm_write'
451
452 CHARACTER(LEN=default_string_length) :: filename
453 INTEGER :: handle, unit_nr
454 TYPE(cp_logger_type), POINTER :: logger
455 TYPE(section_vals_type), POINTER :: input
456
457 CALL timeset(routinen, handle)
458
459 CALL get_qs_env(qs_env, input=input)
460
461 logger => cp_get_default_logger()
462
463 IF (btest(cp_print_key_should_output(logger%iter_info, input, key), cp_p_file)) THEN
464
465 IF (matrix_index < 10) THEN
466 WRITE (filename, '(3A,I1)') "RESTART_", matrix_name, "_0", matrix_index
467 ELSE IF (matrix_index < 100) THEN
468 WRITE (filename, '(3A,I2)') "RESTART_", matrix_name, "_", matrix_index
469 ELSE
470 cpabort('Please implement more than 99 time/frequency points.')
471 END IF
472
473 unit_nr = cp_print_key_unit_nr(logger, input, key, extension=".matrix", &
474 file_form="UNFORMATTED", middle_name=trim(filename), &
475 file_position="REWIND", file_action="WRITE")
476
477 CALL cp_fm_write_unformatted(fm, unit_nr)
478 IF (unit_nr > 0) THEN
479 CALL close_file(unit_nr)
480 END IF
481 END IF
482
483 CALL timestop(handle)
484
485 END SUBROUTINE fm_write
486
487! **************************************************************************************************
488!> \brief ...
489!> \param bs_env ...
490!> \param tau ...
491!> \param fm_G_Gamma ...
492!> \param ispin ...
493!> \param occ ...
494!> \param vir ...
495! **************************************************************************************************
496 SUBROUTINE g_occ_vir(bs_env, tau, fm_G_Gamma, ispin, occ, vir)
497 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
498 REAL(kind=dp) :: tau
499 TYPE(cp_fm_type) :: fm_g_gamma
500 INTEGER :: ispin
501 LOGICAL :: occ, vir
502
503 CHARACTER(LEN=*), PARAMETER :: routinen = 'G_occ_vir'
504
505 INTEGER :: handle, homo, i_row_local, j_col, &
506 j_col_local, n_mo, ncol_local, &
507 nrow_local
508 INTEGER, DIMENSION(:), POINTER :: col_indices
509 REAL(kind=dp) :: tau_e
510
511 CALL timeset(routinen, handle)
512
513 cpassert(occ .NEQV. vir)
514
515 CALL cp_fm_get_info(matrix=bs_env%fm_work_mo(1), &
516 nrow_local=nrow_local, &
517 ncol_local=ncol_local, &
518 col_indices=col_indices)
519
520 n_mo = bs_env%n_ao
521 homo = bs_env%n_occ(ispin)
522
523 CALL cp_fm_to_fm(bs_env%fm_mo_coeff_Gamma(ispin), bs_env%fm_work_mo(1))
524
525 DO i_row_local = 1, nrow_local
526 DO j_col_local = 1, ncol_local
527
528 j_col = col_indices(j_col_local)
529
530 tau_e = abs(tau*0.5_dp*(bs_env%eigenval_scf_Gamma(j_col, ispin) - bs_env%e_fermi(ispin)))
531
532 IF (tau_e < bs_env%stabilize_exp) THEN
533 bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = &
534 bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local)*exp(-tau_e)
535 ELSE
536 bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = 0.0_dp
537 END IF
538
539 IF ((occ .AND. j_col > homo) .OR. (vir .AND. j_col <= homo)) THEN
540 bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = 0.0_dp
541 END IF
542
543 END DO
544 END DO
545
546 CALL parallel_gemm(transa="N", transb="T", m=n_mo, n=n_mo, k=n_mo, alpha=1.0_dp, &
547 matrix_a=bs_env%fm_work_mo(1), matrix_b=bs_env%fm_work_mo(1), &
548 beta=0.0_dp, matrix_c=fm_g_gamma)
549
550 CALL timestop(handle)
551
552 END SUBROUTINE g_occ_vir
553
554! **************************************************************************************************
555!> \brief ...
556!> \param qs_env ...
557!> \param bs_env ...
558!> \param t_3c ...
559!> \param atoms_AO_1 ...
560!> \param atoms_AO_2 ...
561!> \param atoms_RI ...
562! **************************************************************************************************
563 SUBROUTINE compute_3c_integrals(qs_env, bs_env, t_3c, atoms_AO_1, atoms_AO_2, atoms_RI)
564 TYPE(qs_environment_type), POINTER :: qs_env
565 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
566 TYPE(dbt_type) :: t_3c
567 INTEGER, DIMENSION(2), OPTIONAL :: atoms_ao_1, atoms_ao_2, atoms_ri
568
569 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_3c_integrals'
570
571 INTEGER :: handle
572 INTEGER, DIMENSION(2) :: my_atoms_ao_1, my_atoms_ao_2, my_atoms_ri
573 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_array
574
575 CALL timeset(routinen, handle)
576
577 ! free memory (not clear whether memory has been freed previously)
578 CALL dbt_clear(t_3c)
579
580 ALLOCATE (t_3c_array(1, 1))
581 CALL dbt_create(t_3c, t_3c_array(1, 1))
582
583 IF (PRESENT(atoms_ao_1)) THEN
584 my_atoms_ao_1 = atoms_ao_1
585 ELSE
586 my_atoms_ao_1 = [1, bs_env%n_atom]
587 END IF
588 IF (PRESENT(atoms_ao_2)) THEN
589 my_atoms_ao_2 = atoms_ao_2
590 ELSE
591 my_atoms_ao_2 = [1, bs_env%n_atom]
592 END IF
593 IF (PRESENT(atoms_ri)) THEN
594 my_atoms_ri = atoms_ri
595 ELSE
596 my_atoms_ri = [1, bs_env%n_atom]
597 END IF
598
599 CALL build_3c_integrals(t_3c_array, &
600 bs_env%eps_filter, &
601 qs_env, &
602 bs_env%nl_3c, &
603 int_eps=bs_env%eps_filter, &
604 basis_i=bs_env%basis_set_RI, &
605 basis_j=bs_env%basis_set_AO, &
606 basis_k=bs_env%basis_set_AO, &
607 potential_parameter=bs_env%ri_metric, &
608 bounds_i=atoms_ri, &
609 bounds_j=atoms_ao_1, &
610 bounds_k=atoms_ao_2, &
611 desymmetrize=.false.)
612
613 CALL dbt_copy(t_3c_array(1, 1), t_3c, move_data=.true.)
614
615 CALL dbt_destroy(t_3c_array(1, 1))
616 DEALLOCATE (t_3c_array)
617
618 CALL timestop(handle)
619
620 END SUBROUTINE compute_3c_integrals
621
622! **************************************************************************************************
623!> \brief ...
624!> \param t_3c_for_G ...
625!> \param t_G ...
626!> \param t_M ...
627!> \param bs_env ...
628!> \param atoms_AO_1 ...
629!> \param atoms_AO_2 ...
630!> \param atoms_IL ...
631! **************************************************************************************************
632 SUBROUTINE g_times_3c(t_3c_for_G, t_G, t_M, bs_env, atoms_AO_1, atoms_AO_2, atoms_IL)
633 TYPE(dbt_type) :: t_3c_for_g, t_g, t_m
634 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
635 INTEGER, DIMENSION(2) :: atoms_ao_1, atoms_ao_2, atoms_il
636
637 CHARACTER(LEN=*), PARAMETER :: routinen = 'G_times_3c'
638
639 INTEGER :: handle
640 INTEGER, DIMENSION(2) :: bounds_il, bounds_l
641 INTEGER, DIMENSION(2, 2) :: bounds_k
642
643 CALL timeset(routinen, handle)
644
645 ! JW bounds_IL and bounds_k do not safe any operations, but maybe communication
646 ! maybe remove "bounds_1=bounds_IL, &" and "bounds_2=bounds_k, &" later and
647 ! check whether performance improves
648
649 bounds_il(1:2) = [bs_env%i_ao_start_from_atom(atoms_il(1)), &
650 bs_env%i_ao_end_from_atom(atoms_il(2))]
651 bounds_k(1:2, 1) = [1, bs_env%n_RI]
652 bounds_k(1:2, 2) = [bs_env%i_ao_start_from_atom(atoms_ao_2(1)), &
653 bs_env%i_ao_end_from_atom(atoms_ao_2(2))]
654 bounds_l(1:2) = [bs_env%i_ao_start_from_atom(atoms_ao_1(1)), &
655 bs_env%i_ao_end_from_atom(atoms_ao_1(2))]
656
657 CALL dbt_contract(alpha=1.0_dp, &
658 tensor_1=t_3c_for_g, &
659 tensor_2=t_g, &
660 beta=1.0_dp, &
661 tensor_3=t_m, &
662 contract_1=[3], notcontract_1=[1, 2], map_1=[1, 2], &
663 contract_2=[2], notcontract_2=[1], map_2=[3], &
664 bounds_1=bounds_il, &
665 bounds_2=bounds_k, &
666 bounds_3=bounds_l, &
667 filter_eps=bs_env%eps_filter)
668
669 CALL dbt_clear(t_3c_for_g)
670
671 CALL timestop(handle)
672
673 END SUBROUTINE g_times_3c
674
675! **************************************************************************************************
676!> \brief ...
677!> \param atoms_1 ...
678!> \param atoms_2 ...
679!> \param qs_env ...
680!> \param bs_env ...
681!> \param dist_too_long ...
682! **************************************************************************************************
683 SUBROUTINE check_dist(atoms_1, atoms_2, qs_env, bs_env, dist_too_long)
684 INTEGER, DIMENSION(2) :: atoms_1, atoms_2
685 TYPE(qs_environment_type), POINTER :: qs_env
686 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
687 LOGICAL :: dist_too_long
688
689 CHARACTER(LEN=*), PARAMETER :: routinen = 'check_dist'
690
691 INTEGER :: atom_1, atom_2, handle
692 REAL(dp) :: abs_rab, min_dist_ao_atoms
693 REAL(kind=dp), DIMENSION(3) :: rab
694 TYPE(cell_type), POINTER :: cell
695 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
696
697 CALL timeset(routinen, handle)
698
699 CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
700
701 min_dist_ao_atoms = 1.0e5_dp
702 DO atom_1 = atoms_1(1), atoms_1(2)
703 DO atom_2 = atoms_2(1), atoms_2(2)
704
705 rab = pbc(particle_set(atom_1)%r(1:3), particle_set(atom_2)%r(1:3), cell)
706
707 abs_rab = sqrt(rab(1)**2 + rab(2)**2 + rab(3)**2)
708
709 min_dist_ao_atoms = min(min_dist_ao_atoms, abs_rab)
710
711 END DO
712 END DO
713
714 dist_too_long = (min_dist_ao_atoms > bs_env%max_dist_AO_atoms)
715
716 CALL timestop(handle)
717
718 END SUBROUTINE check_dist
719
720! **************************************************************************************************
721!> \brief ...
722!> \param bs_env ...
723!> \param qs_env ...
724!> \param mat_chi_Gamma_tau ...
725!> \param fm_W_MIC_time ...
726! **************************************************************************************************
727 SUBROUTINE get_w_mic(bs_env, qs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
728 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
729 TYPE(qs_environment_type), POINTER :: qs_env
730 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
731 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
732
733 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_W_MIC'
734
735 INTEGER :: handle
736
737 CALL timeset(routinen, handle)
738
739 IF (bs_env%all_W_exist) THEN
740 CALL read_w_mic_time(bs_env, mat_chi_gamma_tau, fm_w_mic_time)
741 ELSE
742 CALL compute_w_mic(bs_env, qs_env, mat_chi_gamma_tau, fm_w_mic_time)
743 END IF
744
745 CALL timestop(handle)
746
747 END SUBROUTINE get_w_mic
748
749! **************************************************************************************************
750!> \brief ...
751!> \param bs_env ...
752!> \param qs_env ...
753!> \param fm_V_kp ...
754!> \param ikp_batch ...
755! **************************************************************************************************
756 SUBROUTINE compute_v_k_by_lattice_sum(bs_env, qs_env, fm_V_kp, ikp_batch)
757 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
758 TYPE(qs_environment_type), POINTER :: qs_env
759 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_v_kp
760 INTEGER :: ikp_batch
761
762 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_V_k_by_lattice_sum'
763
764 INTEGER :: handle, ikp, ikp_end, ikp_start, &
765 nkp_chi_eps_w_batch, re_im
766 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
767 TYPE(cell_type), POINTER :: cell
768 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_v_kp
769 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
770 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
771
772 CALL timeset(routinen, handle)
773
774 nkp_chi_eps_w_batch = bs_env%nkp_chi_eps_W_batch
775
776 ikp_start = (ikp_batch - 1)*bs_env%nkp_chi_eps_W_batch + 1
777 ikp_end = min(ikp_batch*bs_env%nkp_chi_eps_W_batch, bs_env%kpoints_chi_eps_W%nkp)
778
779 NULLIFY (mat_v_kp)
780 ALLOCATE (mat_v_kp(ikp_start:ikp_end, 2))
781
782 DO re_im = 1, 2
783 DO ikp = ikp_start, ikp_end
784 NULLIFY (mat_v_kp(ikp, re_im)%matrix)
785 ALLOCATE (mat_v_kp(ikp, re_im)%matrix)
786 CALL dbcsr_create(mat_v_kp(ikp, re_im)%matrix, template=bs_env%mat_RI_RI%matrix)
787 CALL dbcsr_reserve_all_blocks(mat_v_kp(ikp, re_im)%matrix)
788 CALL dbcsr_set(mat_v_kp(ikp, re_im)%matrix, 0.0_dp)
789 END DO ! ikp
790 END DO ! re_im
791
792 CALL get_qs_env(qs_env=qs_env, &
793 particle_set=particle_set, &
794 cell=cell, &
795 qs_kind_set=qs_kind_set, &
796 atomic_kind_set=atomic_kind_set)
797
798 IF (ikp_end .LE. bs_env%nkp_chi_eps_W_orig) THEN
799
800 ! 1. 2c Coulomb integrals for the first "original" k-point grid
801 bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_orig
802
803 ELSE IF (ikp_start > bs_env%nkp_chi_eps_W_orig .AND. &
804 ikp_end .LE. bs_env%nkp_chi_eps_W_orig_plus_extra) THEN
805
806 ! 2. 2c Coulomb integrals for the second "extrapolation" k-point grid
807 bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_extra
808
809 ELSE
810
811 cpabort("Error with k-point parallelization.")
812
813 END IF
814
815 CALL build_2c_coulomb_matrix_kp(mat_v_kp, &
816 bs_env%kpoints_chi_eps_W, &
817 basis_type="RI_AUX", &
818 cell=cell, &
819 particle_set=particle_set, &
820 qs_kind_set=qs_kind_set, &
821 atomic_kind_set=atomic_kind_set, &
822 size_lattice_sum=bs_env%size_lattice_sum_V, &
823 operator_type=operator_coulomb, &
824 ikp_start=ikp_start, &
825 ikp_end=ikp_end)
826
827 bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_orig
828
829 ALLOCATE (fm_v_kp(ikp_start:ikp_end, 2))
830 DO re_im = 1, 2
831 DO ikp = ikp_start, ikp_end
832 CALL cp_fm_create(fm_v_kp(ikp, re_im), bs_env%fm_RI_RI%matrix_struct)
833 CALL copy_dbcsr_to_fm(mat_v_kp(ikp, re_im)%matrix, fm_v_kp(ikp, re_im))
834 CALL dbcsr_deallocate_matrix(mat_v_kp(ikp, re_im)%matrix)
835 END DO
836 END DO
837 DEALLOCATE (mat_v_kp)
838
839 CALL timestop(handle)
840
841 END SUBROUTINE compute_v_k_by_lattice_sum
842
843! **************************************************************************************************
844!> \brief ...
845!> \param bs_env ...
846!> \param qs_env ...
847!> \param fm_V_kp ...
848!> \param cfm_V_sqrt_ikp ...
849!> \param cfm_M_inv_V_sqrt_ikp ...
850!> \param ikp ...
851! **************************************************************************************************
852 SUBROUTINE compute_minvvsqrt_vsqrt(bs_env, qs_env, fm_V_kp, cfm_V_sqrt_ikp, &
853 cfm_M_inv_V_sqrt_ikp, ikp)
854 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
855 TYPE(qs_environment_type), POINTER :: qs_env
856 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_v_kp
857 TYPE(cp_cfm_type) :: cfm_v_sqrt_ikp, cfm_m_inv_v_sqrt_ikp
858 INTEGER :: ikp
859
860 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_MinvVsqrt_Vsqrt'
861
862 INTEGER :: handle, info, n_ri
863 TYPE(cp_cfm_type) :: cfm_m_inv_ikp, cfm_work
864 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_m_ikp
865
866 CALL timeset(routinen, handle)
867
868 n_ri = bs_env%n_RI
869
870 ! get here M(k) and write it to fm_M_ikp
871 CALL ri_2c_integral_mat(qs_env, fm_m_ikp, fm_v_kp(ikp, 1), &
872 n_ri, bs_env%ri_metric, do_kpoints=.true., &
873 kpoints=bs_env%kpoints_chi_eps_W, &
874 regularization_ri=bs_env%regularization_RI, ikp_ext=ikp, &
875 do_build_cell_index=(ikp == 1))
876
877 IF (ikp == 1) THEN
878 CALL cp_cfm_create(cfm_v_sqrt_ikp, fm_v_kp(ikp, 1)%matrix_struct)
879 CALL cp_cfm_create(cfm_m_inv_v_sqrt_ikp, fm_v_kp(ikp, 1)%matrix_struct)
880 END IF
881 CALL cp_cfm_create(cfm_m_inv_ikp, fm_v_kp(ikp, 1)%matrix_struct)
882
883 CALL cp_fm_to_cfm(fm_m_ikp(1, 1), fm_m_ikp(1, 2), cfm_m_inv_ikp)
884 CALL cp_fm_to_cfm(fm_v_kp(ikp, 1), fm_v_kp(ikp, 2), cfm_v_sqrt_ikp)
885
886 CALL cp_fm_release(fm_m_ikp)
887
888 CALL cp_cfm_create(cfm_work, fm_v_kp(ikp, 1)%matrix_struct)
889
890 ! M(k) -> M^-1(k)
891 CALL cp_cfm_to_cfm(cfm_m_inv_ikp, cfm_work)
892 CALL cp_cfm_cholesky_decompose(matrix=cfm_m_inv_ikp, n=n_ri, info_out=info)
893 IF (info == 0) THEN
894 ! successful Cholesky decomposition
895 CALL cp_cfm_cholesky_invert(cfm_m_inv_ikp)
896 ! symmetrize the result
897 CALL cp_cfm_uplo_to_full(cfm_m_inv_ikp)
898 ELSE
899 ! Cholesky decomposition not successful: use expensive diagonalization
900 CALL cp_cfm_power(cfm_work, threshold=bs_env%eps_eigval_mat_RI, exponent=-1.0_dp)
901 CALL cp_cfm_to_cfm(cfm_work, cfm_m_inv_ikp)
902 END IF
903
904 ! V(k) -> L(k) with L^H(k)*L(k) = V(k) [L(k) can be just considered to be V^0.5(k)]
905 CALL cp_cfm_to_cfm(cfm_v_sqrt_ikp, cfm_work)
906 CALL cp_cfm_cholesky_decompose(matrix=cfm_v_sqrt_ikp, n=n_ri, info_out=info)
907 IF (info == 0) THEN
908 ! successful Cholesky decomposition
909 CALL clean_lower_part(cfm_v_sqrt_ikp)
910 ELSE
911 ! Cholesky decomposition not successful: use expensive diagonalization
912 CALL cp_cfm_power(cfm_work, threshold=0.0_dp, exponent=0.5_dp)
913 CALL cp_cfm_to_cfm(cfm_work, cfm_v_sqrt_ikp)
914 END IF
915 CALL cp_cfm_release(cfm_work)
916
917 ! get M^-1(k)*V^0.5(k)
918 CALL parallel_gemm("N", "C", n_ri, n_ri, n_ri, z_one, cfm_m_inv_ikp, cfm_v_sqrt_ikp, &
919 z_zero, cfm_m_inv_v_sqrt_ikp)
920
921 CALL cp_cfm_release(cfm_m_inv_ikp)
922
923 CALL timestop(handle)
924
925 END SUBROUTINE compute_minvvsqrt_vsqrt
926
927! **************************************************************************************************
928!> \brief ...
929!> \param bs_env ...
930!> \param mat_chi_Gamma_tau ...
931!> \param fm_W_MIC_time ...
932! **************************************************************************************************
933 SUBROUTINE read_w_mic_time(bs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
934 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
935 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
936 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
937
938 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_W_MIC_time'
939
940 INTEGER :: handle, i_t
941 REAL(kind=dp) :: t1
942
943 CALL timeset(routinen, handle)
944
945 CALL dbcsr_deallocate_matrix_set(mat_chi_gamma_tau)
946 CALL create_fm_w_mic_time(bs_env, fm_w_mic_time)
947
948 DO i_t = 1, bs_env%num_time_freq_points
949
950 t1 = m_walltime()
951
952 CALL fm_read(fm_w_mic_time(i_t), bs_env, bs_env%W_time_name, i_t)
953
954 IF (bs_env%unit_nr > 0) THEN
955 WRITE (bs_env%unit_nr, '(T2,A,I5,A,I3,A,F7.1,A)') &
956 τ'Read W^MIC(i) from file for time point ', i_t, ' /', bs_env%num_time_freq_points, &
957 ', Execution time', m_walltime() - t1, ' s'
958 END IF
959
960 END DO
961
962 IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
963
964 ! Marek : Reading of the W(w=0) potential for RTP
965 ! TODO : is the condition bs_env%all_W_exist sufficient for reading?
966 IF (bs_env%rtp_method == rtp_method_bse) THEN
967 CALL cp_fm_create(bs_env%fm_W_MIC_freq_zero, bs_env%fm_W_MIC_freq%matrix_struct)
968 t1 = m_walltime()
969 CALL fm_read(bs_env%fm_W_MIC_freq_zero, bs_env, "W_freq_rtp", 0)
970 IF (bs_env%unit_nr > 0) THEN
971 WRITE (bs_env%unit_nr, '(T2,A,I3,A,I3,A,F7.1,A)') &
972 'Read W^MIC(f=0) from file for freq. point ', 1, ' /', 1, &
973 ', Execution time', m_walltime() - t1, ' s'
974 END IF
975 END IF
976
977 CALL timestop(handle)
978
979 END SUBROUTINE read_w_mic_time
980
981! **************************************************************************************************
982!> \brief ...
983!> \param bs_env ...
984!> \param qs_env ...
985!> \param mat_chi_Gamma_tau ...
986!> \param fm_W_MIC_time ...
987! **************************************************************************************************
988 SUBROUTINE compute_w_mic(bs_env, qs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
989 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
990 TYPE(qs_environment_type), POINTER :: qs_env
991 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
992 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
993
994 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_W_MIC'
995
996 INTEGER :: handle, i_t, ikp, ikp_batch, &
997 ikp_in_batch, j_w
998 REAL(kind=dp) :: t1
999 TYPE(cp_cfm_type) :: cfm_m_inv_v_sqrt_ikp, cfm_v_sqrt_ikp
1000 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_v_kp
1001
1002 CALL timeset(routinen, handle)
1003
1004 CALL create_fm_w_mic_time(bs_env, fm_w_mic_time)
1005
1006 DO ikp_batch = 1, bs_env%num_chi_eps_W_batches
1007
1008 t1 = m_walltime()
1009
1010 ! Compute V_PQ(k) = sum_R e^(ikR) <phi_P, cell 0 | 1/r | phi_Q, cell R>
1011 CALL compute_v_k_by_lattice_sum(bs_env, qs_env, fm_v_kp, ikp_batch)
1012
1013 DO ikp_in_batch = 1, bs_env%nkp_chi_eps_W_batch
1014
1015 ikp = (ikp_batch - 1)*bs_env%nkp_chi_eps_W_batch + ikp_in_batch
1016
1017 IF (ikp > bs_env%nkp_chi_eps_W_orig_plus_extra) cycle
1018
1019 CALL compute_minvvsqrt_vsqrt(bs_env, qs_env, fm_v_kp, &
1020 cfm_v_sqrt_ikp, cfm_m_inv_v_sqrt_ikp, ikp)
1021
1022 CALL bs_env%para_env%sync()
1023 CALL cp_fm_release(fm_v_kp(ikp, 1))
1024 CALL cp_fm_release(fm_v_kp(ikp, 2))
1025
1026 DO j_w = 1, bs_env%num_time_freq_points
1027
1028 ! check if we need this (ikp, ω_j) combination for approximate k-point extrapolation
1029 IF (bs_env%approx_kp_extrapol .AND. j_w > 1 .AND. &
1030 ikp > bs_env%nkp_chi_eps_W_orig) cycle
1031
1032 CALL compute_fm_w_mic_freq_j(bs_env, qs_env, bs_env%fm_W_MIC_freq, j_w, ikp, &
1033 mat_chi_gamma_tau, cfm_m_inv_v_sqrt_ikp, &
1034 cfm_v_sqrt_ikp)
1035
1036 ! Fourier trafo from W_PQ^MIC(iω_j) to W_PQ^MIC(iτ)
1037 CALL fourier_transform_w_to_t(bs_env, fm_w_mic_time, bs_env%fm_W_MIC_freq, j_w)
1038
1039 END DO ! ω_j
1040
1041 END DO ! ikp_in_batch
1042
1043 DEALLOCATE (fm_v_kp)
1044
1045 IF (bs_env%unit_nr > 0) THEN
1046 WRITE (bs_env%unit_nr, '(T2,A,I12,A,I3,A,F7.1,A)') &
1047 τ'Computed W(i,k) for k-point batch', &
1048 ikp_batch, ' /', bs_env%num_chi_eps_W_batches, &
1049 ', Execution time', m_walltime() - t1, ' s'
1050 END IF
1051
1052 END DO ! ikp_batch
1053
1054 IF (bs_env%approx_kp_extrapol) THEN
1055 CALL apply_extrapol_factor(bs_env, fm_w_mic_time)
1056 END IF
1057
1058 ! M^-1(k=0)*W^MIC(iτ)*M^-1(k=0)
1059 CALL multiply_fm_w_mic_time_with_minv_gamma(bs_env, qs_env, fm_w_mic_time)
1060
1061 DO i_t = 1, bs_env%num_time_freq_points
1062 CALL fm_write(fm_w_mic_time(i_t), i_t, bs_env%W_time_name, qs_env)
1063 END DO
1064
1065 CALL cp_cfm_release(cfm_m_inv_v_sqrt_ikp)
1066 CALL cp_cfm_release(cfm_v_sqrt_ikp)
1067 CALL dbcsr_deallocate_matrix_set(mat_chi_gamma_tau)
1068
1069 ! Marek : Fourier transform W^MIC(itau) back to get it at a specific im.frequency point - iomega = 0
1070 IF (bs_env%rtp_method == rtp_method_bse) THEN
1071 t1 = m_walltime()
1072 CALL cp_fm_create(bs_env%fm_W_MIC_freq_zero, bs_env%fm_W_MIC_freq%matrix_struct)
1073 ! Set to zero
1074 CALL cp_fm_set_all(bs_env%fm_W_MIC_freq_zero, 0.0_dp)
1075 ! Sum over all times
1076 DO i_t = 1, bs_env%num_time_freq_points
1077 ! Add the relevant structure with correct weight
1078 CALL cp_fm_scale_and_add(1.0_dp, bs_env%fm_W_MIC_freq_zero, &
1079 bs_env%imag_time_weights_freq_zero(i_t), fm_w_mic_time(i_t))
1080 END DO
1081 ! Done, save to file
1082 CALL fm_write(bs_env%fm_W_MIC_freq_zero, 0, "W_freq_rtp", qs_env)
1083 ! Report calculation
1084 IF (bs_env%unit_nr > 0) THEN
1085 WRITE (bs_env%unit_nr, '(T2,A,I11,A,I3,A,F7.1,A)') &
1086 'Computed W(f=0,k) for k-point batch', &
1087 1, ' /', 1, &
1088 ', Execution time', m_walltime() - t1, ' s'
1089 END IF
1090 END IF
1091
1092 IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1093
1094 CALL timestop(handle)
1095
1096 END SUBROUTINE compute_w_mic
1097
1098! **************************************************************************************************
1099!> \brief ...
1100!> \param bs_env ...
1101!> \param qs_env ...
1102!> \param fm_W_MIC_freq_j ...
1103!> \param j_w ...
1104!> \param ikp ...
1105!> \param mat_chi_Gamma_tau ...
1106!> \param cfm_M_inv_V_sqrt_ikp ...
1107!> \param cfm_V_sqrt_ikp ...
1108! **************************************************************************************************
1109 SUBROUTINE compute_fm_w_mic_freq_j(bs_env, qs_env, fm_W_MIC_freq_j, j_w, ikp, mat_chi_Gamma_tau, &
1110 cfm_M_inv_V_sqrt_ikp, cfm_V_sqrt_ikp)
1111 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1112 TYPE(qs_environment_type), POINTER :: qs_env
1113 TYPE(cp_fm_type) :: fm_w_mic_freq_j
1114 INTEGER :: j_w, ikp
1115 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
1116 TYPE(cp_cfm_type) :: cfm_m_inv_v_sqrt_ikp, cfm_v_sqrt_ikp
1117
1118 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_fm_W_MIC_freq_j'
1119
1120 INTEGER :: handle
1121 TYPE(cp_cfm_type) :: cfm_chi_ikp_freq_j, cfm_w_ikp_freq_j
1122
1123 CALL timeset(routinen, handle)
1124
1125 ! 1. Fourier transformation of χ_PQ(iτ,k=0) to χ_PQ(iω_j,k=0)
1126 CALL compute_fm_chi_gamma_freq(bs_env, bs_env%fm_chi_Gamma_freq, j_w, mat_chi_gamma_tau)
1127
1128 CALL cp_fm_set_all(fm_w_mic_freq_j, 0.0_dp)
1129
1130 ! 2. Get χ_PQ(iω_j,k_i) from χ_PQ(iω_j,k=0) using the minimum image convention
1131 CALL cfm_ikp_from_fm_gamma(cfm_chi_ikp_freq_j, bs_env%fm_chi_Gamma_freq, &
1132 ikp, qs_env, bs_env%kpoints_chi_eps_W, "RI_AUX")
1133
1134 ! 3. Remove all negative eigenvalues from χ_PQ(iω_j,k_i)
1135 CALL cp_cfm_power(cfm_chi_ikp_freq_j, threshold=0.0_dp, exponent=1.0_dp)
1136
1137 ! 4. ε(iω_j,k_i) = Id - V^0.5(k_i)*M^-1(k_i)*χ(iω_j,k_i)*M^-1(k_i)*V^0.5(k_i)
1138 ! W(iω_j,k_i) = V^0.5(k_i)*(ε^-1(iω_j,k_i)-Id)*V^0.5(k_i)
1139 CALL compute_cfm_w_ikp_freq_j(bs_env, cfm_chi_ikp_freq_j, cfm_v_sqrt_ikp, &
1140 cfm_m_inv_v_sqrt_ikp, cfm_w_ikp_freq_j)
1141
1142 ! 5. k-point integration W_PQ(iω_j, k_i) to W_PQ^MIC(iω_j)
1143 SELECT CASE (bs_env%approx_kp_extrapol)
1144 CASE (.false.)
1145 ! default: standard k-point extrapolation
1146 CALL mic_contribution_from_ikp(bs_env, qs_env, fm_w_mic_freq_j, cfm_w_ikp_freq_j, ikp, &
1147 bs_env%kpoints_chi_eps_W, "RI_AUX")
1148 CASE (.true.)
1149 ! for approximate kpoint extrapolation: get W_PQ^MIC(iω_1) with and without k-point
1150 ! extrapolation to compute the extrapolation factor f_PQ for every PQ-matrix element,
1151 ! f_PQ = (W_PQ^MIC(iω_1) with extrapolation) / (W_PQ^MIC(iω_1) without extrapolation)
1152
1153 ! for ω_1, we compute the k-point extrapolated result using all k-points
1154 IF (j_w == 1) THEN
1155
1156 ! k-point extrapolated
1157 CALL mic_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_extra, &
1158 cfm_w_ikp_freq_j, ikp, bs_env%kpoints_chi_eps_W, &
1159 "RI_AUX")
1160 ! non-kpoint extrapolated
1161 IF (ikp .LE. bs_env%nkp_chi_eps_W_orig) THEN
1162 CALL mic_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_no_extra, &
1163 cfm_w_ikp_freq_j, ikp, bs_env%kpoints_chi_eps_W, &
1164 "RI_AUX", wkp_ext=bs_env%wkp_orig)
1165 END IF
1166
1167 END IF
1168
1169 ! for all ω_j, we need to compute W^MIC without k-point extrpolation
1170 IF (ikp .LE. bs_env%nkp_chi_eps_W_orig) THEN
1171 CALL mic_contribution_from_ikp(bs_env, qs_env, fm_w_mic_freq_j, cfm_w_ikp_freq_j, &
1172 ikp, bs_env%kpoints_chi_eps_W, "RI_AUX", &
1173 wkp_ext=bs_env%wkp_orig)
1174 END IF
1175 END SELECT
1176
1177 CALL cp_cfm_release(cfm_w_ikp_freq_j)
1178
1179 CALL timestop(handle)
1180
1181 END SUBROUTINE compute_fm_w_mic_freq_j
1182
1183! **************************************************************************************************
1184!> \brief ...
1185!> \param cfm_mat ...
1186! **************************************************************************************************
1187 SUBROUTINE clean_lower_part(cfm_mat)
1188 TYPE(cp_cfm_type) :: cfm_mat
1189
1190 CHARACTER(LEN=*), PARAMETER :: routinen = 'clean_lower_part'
1191
1192 INTEGER :: handle, i_row, j_col, j_global, &
1193 ncol_local, nrow_local
1194 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1195
1196 CALL timeset(routinen, handle)
1197
1198 CALL cp_cfm_get_info(matrix=cfm_mat, &
1199 nrow_local=nrow_local, ncol_local=ncol_local, &
1200 row_indices=row_indices, col_indices=col_indices)
1201
1202 DO j_col = 1, ncol_local
1203 j_global = col_indices(j_col)
1204 DO i_row = 1, nrow_local
1205 IF (j_global < row_indices(i_row)) cfm_mat%local_data(i_row, j_col) = z_zero
1206 END DO
1207 END DO
1208
1209 CALL timestop(handle)
1210
1211 END SUBROUTINE clean_lower_part
1212
1213! **************************************************************************************************
1214!> \brief ...
1215!> \param bs_env ...
1216!> \param fm_W_MIC_time ...
1217! **************************************************************************************************
1218 SUBROUTINE apply_extrapol_factor(bs_env, fm_W_MIC_time)
1219 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1220 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1221
1222 CHARACTER(LEN=*), PARAMETER :: routinen = 'apply_extrapol_factor'
1223
1224 INTEGER :: handle, i, i_t, j, ncol_local, nrow_local
1225 REAL(kind=dp) :: extrapol_factor, w_extra_1, w_no_extra_1
1226
1227 CALL timeset(routinen, handle)
1228
1229 CALL cp_fm_get_info(matrix=fm_w_mic_time(1), nrow_local=nrow_local, ncol_local=ncol_local)
1230
1231 DO i_t = 1, bs_env%num_time_freq_points
1232 DO j = 1, ncol_local
1233 DO i = 1, nrow_local
1234
1235 w_extra_1 = bs_env%fm_W_MIC_freq_1_extra%local_data(i, j)
1236 w_no_extra_1 = bs_env%fm_W_MIC_freq_1_no_extra%local_data(i, j)
1237
1238 IF (abs(w_no_extra_1) > 1.0e-13) THEN
1239 extrapol_factor = abs(w_extra_1/w_no_extra_1)
1240 ELSE
1241 extrapol_factor = 1.0_dp
1242 END IF
1243
1244 ! reset extrapolation factor if it is very large
1245 IF (extrapol_factor > 10.0_dp) extrapol_factor = 1.0_dp
1246
1247 fm_w_mic_time(i_t)%local_data(i, j) = fm_w_mic_time(i_t)%local_data(i, j) &
1248 *extrapol_factor
1249 END DO
1250 END DO
1251 END DO
1252
1253 CALL timestop(handle)
1254
1255 END SUBROUTINE apply_extrapol_factor
1256
1257! **************************************************************************************************
1258!> \brief ...
1259!> \param bs_env ...
1260!> \param fm_chi_Gamma_freq ...
1261!> \param j_w ...
1262!> \param mat_chi_Gamma_tau ...
1263! **************************************************************************************************
1264 SUBROUTINE compute_fm_chi_gamma_freq(bs_env, fm_chi_Gamma_freq, j_w, mat_chi_Gamma_tau)
1265 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1266 TYPE(cp_fm_type) :: fm_chi_gamma_freq
1267 INTEGER :: j_w
1268 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
1269
1270 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_fm_chi_Gamma_freq'
1271
1272 INTEGER :: handle, i_t
1273 REAL(kind=dp) :: freq_j, time_i, weight_ij
1274
1275 CALL timeset(routinen, handle)
1276
1277 CALL dbcsr_set(bs_env%mat_RI_RI%matrix, 0.0_dp)
1278
1279 freq_j = bs_env%imag_freq_points(j_w)
1280
1281 DO i_t = 1, bs_env%num_time_freq_points
1282
1283 time_i = bs_env%imag_time_points(i_t)
1284 weight_ij = bs_env%weights_cos_t_to_w(j_w, i_t)
1285
1286 ! actual Fourier transform
1287 CALL dbcsr_add(bs_env%mat_RI_RI%matrix, mat_chi_gamma_tau(i_t)%matrix, &
1288 1.0_dp, cos(time_i*freq_j)*weight_ij)
1289
1290 END DO
1291
1292 CALL copy_dbcsr_to_fm(bs_env%mat_RI_RI%matrix, fm_chi_gamma_freq)
1293
1294 CALL timestop(handle)
1295
1296 END SUBROUTINE compute_fm_chi_gamma_freq
1297
1298! **************************************************************************************************
1299!> \brief ...
1300!> \param mat_ikp_re ...
1301!> \param mat_ikp_im ...
1302!> \param mat_Gamma ...
1303!> \param kpoints ...
1304!> \param ikp ...
1305!> \param qs_env ...
1306! **************************************************************************************************
1307 SUBROUTINE mat_ikp_from_mat_gamma(mat_ikp_re, mat_ikp_im, mat_Gamma, kpoints, ikp, qs_env)
1308 TYPE(dbcsr_type) :: mat_ikp_re, mat_ikp_im, mat_gamma
1309 TYPE(kpoint_type), POINTER :: kpoints
1310 INTEGER :: ikp
1311 TYPE(qs_environment_type), POINTER :: qs_env
1312
1313 CHARACTER(LEN=*), PARAMETER :: routinen = 'mat_ikp_from_mat_Gamma'
1314
1315 INTEGER :: col, handle, i_cell, j_cell, num_cells, &
1316 row
1317 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
1318 LOGICAL :: f, i_cell_is_the_minimum_image_cell
1319 REAL(kind=dp) :: abs_rab_cell_i, abs_rab_cell_j, arg
1320 REAL(kind=dp), DIMENSION(3) :: cell_vector, cell_vector_j, rab_cell_i, &
1321 rab_cell_j
1322 REAL(kind=dp), DIMENSION(3, 3) :: hmat
1323 REAL(kind=dp), DIMENSION(:, :), POINTER :: block_im, block_re, data_block
1324 TYPE(cell_type), POINTER :: cell
1325 TYPE(dbcsr_iterator_type) :: iter
1326 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1327
1328 CALL timeset(routinen, handle)
1329
1330 ! get the same blocks in mat_ikp_re and mat_ikp_im as in mat_Gamma
1331 CALL dbcsr_copy(mat_ikp_re, mat_gamma)
1332 CALL dbcsr_copy(mat_ikp_im, mat_gamma)
1333 CALL dbcsr_set(mat_ikp_re, 0.0_dp)
1334 CALL dbcsr_set(mat_ikp_im, 0.0_dp)
1335
1336 NULLIFY (cell, particle_set)
1337 CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
1338 CALL get_cell(cell=cell, h=hmat)
1339
1340 index_to_cell => kpoints%index_to_cell
1341
1342 num_cells = SIZE(index_to_cell, 2)
1343
1344 DO i_cell = 1, num_cells
1345
1346 CALL dbcsr_iterator_start(iter, mat_gamma)
1347 DO WHILE (dbcsr_iterator_blocks_left(iter))
1348 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
1349
1350 cell_vector(1:3) = matmul(hmat, real(index_to_cell(1:3, i_cell), dp))
1351
1352 rab_cell_i(1:3) = pbc(particle_set(row)%r(1:3), cell) - &
1353 (pbc(particle_set(col)%r(1:3), cell) + cell_vector(1:3))
1354 abs_rab_cell_i = sqrt(rab_cell_i(1)**2 + rab_cell_i(2)**2 + rab_cell_i(3)**2)
1355
1356 ! minimum image convention
1357 i_cell_is_the_minimum_image_cell = .true.
1358 DO j_cell = 1, num_cells
1359 cell_vector_j(1:3) = matmul(hmat, real(index_to_cell(1:3, j_cell), dp))
1360 rab_cell_j(1:3) = pbc(particle_set(row)%r(1:3), cell) - &
1361 (pbc(particle_set(col)%r(1:3), cell) + cell_vector_j(1:3))
1362 abs_rab_cell_j = sqrt(rab_cell_j(1)**2 + rab_cell_j(2)**2 + rab_cell_j(3)**2)
1363
1364 IF (abs_rab_cell_i > abs_rab_cell_j + 1.0e-6_dp) THEN
1365 i_cell_is_the_minimum_image_cell = .false.
1366 END IF
1367 END DO
1368
1369 IF (i_cell_is_the_minimum_image_cell) THEN
1370 NULLIFY (block_re, block_im)
1371 CALL dbcsr_get_block_p(matrix=mat_ikp_re, row=row, col=col, block=block_re, found=f)
1372 CALL dbcsr_get_block_p(matrix=mat_ikp_im, row=row, col=col, block=block_im, found=f)
1373 cpassert(all(abs(block_re) < 1.0e-10_dp))
1374 cpassert(all(abs(block_im) < 1.0e-10_dp))
1375
1376 arg = real(index_to_cell(1, i_cell), dp)*kpoints%xkp(1, ikp) + &
1377 REAL(index_to_cell(2, i_cell), dp)*kpoints%xkp(2, ikp) + &
1378 REAL(index_to_cell(3, i_cell), dp)*kpoints%xkp(3, ikp)
1379
1380 block_re(:, :) = cos(twopi*arg)*data_block(:, :)
1381 block_im(:, :) = sin(twopi*arg)*data_block(:, :)
1382 END IF
1383
1384 END DO
1385 CALL dbcsr_iterator_stop(iter)
1386
1387 END DO
1388
1389 CALL timestop(handle)
1390
1391 END SUBROUTINE mat_ikp_from_mat_gamma
1392
1393! **************************************************************************************************
1394!> \brief ...
1395!> \param bs_env ...
1396!> \param cfm_chi_ikp_freq_j ...
1397!> \param cfm_V_sqrt_ikp ...
1398!> \param cfm_M_inv_V_sqrt_ikp ...
1399!> \param cfm_W_ikp_freq_j ...
1400! **************************************************************************************************
1401 SUBROUTINE compute_cfm_w_ikp_freq_j(bs_env, cfm_chi_ikp_freq_j, cfm_V_sqrt_ikp, &
1402 cfm_M_inv_V_sqrt_ikp, cfm_W_ikp_freq_j)
1403
1404 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1405 TYPE(cp_cfm_type) :: cfm_chi_ikp_freq_j, cfm_v_sqrt_ikp, &
1406 cfm_m_inv_v_sqrt_ikp, cfm_w_ikp_freq_j
1407
1408 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_cfm_W_ikp_freq_j'
1409
1410 INTEGER :: handle, info, n_ri
1411 TYPE(cp_cfm_type) :: cfm_eps_ikp_freq_j, cfm_work
1412
1413 CALL timeset(routinen, handle)
1414
1415 CALL cp_cfm_create(cfm_work, cfm_chi_ikp_freq_j%matrix_struct)
1416 n_ri = bs_env%n_RI
1417
1418 ! 1. ε(iω_j,k) = Id - V^0.5(k)*M^-1(k)*χ(iω_j,k)*M^-1(k)*V^0.5(k)
1419
1420 ! 1. a) work = χ(iω_j,k)*M^-1(k)*V^0.5(k)
1421 CALL parallel_gemm('N', 'N', n_ri, n_ri, n_ri, z_one, &
1422 cfm_chi_ikp_freq_j, cfm_m_inv_v_sqrt_ikp, z_zero, cfm_work)
1423 CALL cp_cfm_release(cfm_chi_ikp_freq_j)
1424
1425 ! 1. b) eps_work = V^0.5(k)*M^-1(k)*work
1426 CALL cp_cfm_create(cfm_eps_ikp_freq_j, cfm_work%matrix_struct)
1427 CALL parallel_gemm('C', 'N', n_ri, n_ri, n_ri, z_one, &
1428 cfm_m_inv_v_sqrt_ikp, cfm_work, z_zero, cfm_eps_ikp_freq_j)
1429
1430 ! 1. c) ε(iω_j,k) = eps_work - Id
1431 CALL cfm_add_on_diag(cfm_eps_ikp_freq_j, z_one)
1432
1433 ! 2. W(iω_j,k) = V^0.5(k)*(ε^-1(iω_j,k)-Id)*V^0.5(k)
1434
1435 ! 2. a) Cholesky decomposition of ε(iω_j,k) as preparation for inversion
1436 CALL cp_cfm_cholesky_decompose(matrix=cfm_eps_ikp_freq_j, n=n_ri, info_out=info)
1437 cpassert(info == 0)
1438
1439 ! 2. b) Inversion of ε(iω_j,k) using its Cholesky decomposition
1440 CALL cp_cfm_cholesky_invert(cfm_eps_ikp_freq_j)
1441 CALL cp_cfm_uplo_to_full(cfm_eps_ikp_freq_j)
1442
1443 ! 2. c) ε^-1(iω_j,k)-Id
1444 CALL cfm_add_on_diag(cfm_eps_ikp_freq_j, -z_one)
1445
1446 ! 2. d) work = (ε^-1(iω_j,k)-Id)*V^0.5(k)
1447 CALL parallel_gemm('N', 'N', n_ri, n_ri, n_ri, z_one, cfm_eps_ikp_freq_j, cfm_v_sqrt_ikp, &
1448 z_zero, cfm_work)
1449
1450 ! 2. e) W(iw,k) = V^0.5(k)*work
1451 CALL cp_cfm_create(cfm_w_ikp_freq_j, cfm_work%matrix_struct)
1452 CALL parallel_gemm('C', 'N', n_ri, n_ri, n_ri, z_one, cfm_v_sqrt_ikp, cfm_work, &
1453 z_zero, cfm_w_ikp_freq_j)
1454
1455 CALL cp_cfm_release(cfm_work)
1456 CALL cp_cfm_release(cfm_eps_ikp_freq_j)
1457
1458 CALL timestop(handle)
1459
1460 END SUBROUTINE compute_cfm_w_ikp_freq_j
1461
1462! **************************************************************************************************
1463!> \brief ...
1464!> \param cfm ...
1465!> \param alpha ...
1466! **************************************************************************************************
1467 SUBROUTINE cfm_add_on_diag(cfm, alpha)
1468
1469 TYPE(cp_cfm_type) :: cfm
1470 COMPLEX(KIND=dp) :: alpha
1471
1472 CHARACTER(LEN=*), PARAMETER :: routinen = 'cfm_add_on_diag'
1473
1474 INTEGER :: handle, i_row, j_col, j_global, &
1475 ncol_local, nrow_local
1476 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1477
1478 CALL timeset(routinen, handle)
1479
1480 CALL cp_cfm_get_info(matrix=cfm, &
1481 nrow_local=nrow_local, &
1482 ncol_local=ncol_local, &
1483 row_indices=row_indices, &
1484 col_indices=col_indices)
1485
1486 ! add 1 on the diagonal
1487 DO j_col = 1, ncol_local
1488 j_global = col_indices(j_col)
1489 DO i_row = 1, nrow_local
1490 IF (j_global == row_indices(i_row)) THEN
1491 cfm%local_data(i_row, j_col) = cfm%local_data(i_row, j_col) + alpha
1492 END IF
1493 END DO
1494 END DO
1495
1496 CALL timestop(handle)
1497
1498 END SUBROUTINE cfm_add_on_diag
1499
1500! **************************************************************************************************
1501!> \brief ...
1502!> \param bs_env ...
1503!> \param fm_W_MIC_time ...
1504! **************************************************************************************************
1505 SUBROUTINE create_fm_w_mic_time(bs_env, fm_W_MIC_time)
1506 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1507 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1508
1509 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_fm_W_MIC_time'
1510
1511 INTEGER :: handle, i_t
1512
1513 CALL timeset(routinen, handle)
1514
1515 ALLOCATE (fm_w_mic_time(bs_env%num_time_freq_points))
1516 DO i_t = 1, bs_env%num_time_freq_points
1517 CALL cp_fm_create(fm_w_mic_time(i_t), bs_env%fm_RI_RI%matrix_struct)
1518 END DO
1519
1520 CALL timestop(handle)
1521
1522 END SUBROUTINE create_fm_w_mic_time
1523
1524! **************************************************************************************************
1525!> \brief ...
1526!> \param bs_env ...
1527!> \param fm_W_MIC_time ...
1528!> \param fm_W_MIC_freq_j ...
1529!> \param j_w ...
1530! **************************************************************************************************
1531 SUBROUTINE fourier_transform_w_to_t(bs_env, fm_W_MIC_time, fm_W_MIC_freq_j, j_w)
1532 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1533 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1534 TYPE(cp_fm_type) :: fm_w_mic_freq_j
1535 INTEGER :: j_w
1536
1537 CHARACTER(LEN=*), PARAMETER :: routinen = 'Fourier_transform_w_to_t'
1538
1539 INTEGER :: handle, i_t
1540 REAL(kind=dp) :: freq_j, time_i, weight_ij
1541
1542 CALL timeset(routinen, handle)
1543
1544 freq_j = bs_env%imag_freq_points(j_w)
1545
1546 DO i_t = 1, bs_env%num_time_freq_points
1547
1548 time_i = bs_env%imag_time_points(i_t)
1549 weight_ij = bs_env%weights_cos_w_to_t(i_t, j_w)
1550
1551 ! actual Fourier transform
1552 CALL cp_fm_scale_and_add(alpha=1.0_dp, matrix_a=fm_w_mic_time(i_t), &
1553 beta=weight_ij*cos(time_i*freq_j), matrix_b=fm_w_mic_freq_j)
1554
1555 END DO
1556
1557 CALL timestop(handle)
1558
1559 END SUBROUTINE fourier_transform_w_to_t
1560
1561! **************************************************************************************************
1562!> \brief ...
1563!> \param bs_env ...
1564!> \param qs_env ...
1565!> \param fm_W_MIC_time ...
1566! **************************************************************************************************
1567 SUBROUTINE multiply_fm_w_mic_time_with_minv_gamma(bs_env, qs_env, fm_W_MIC_time)
1568 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1569 TYPE(qs_environment_type), POINTER :: qs_env
1570 TYPE(cp_fm_type), DIMENSION(:) :: fm_w_mic_time
1571
1572 CHARACTER(LEN=*), PARAMETER :: routinen = 'multiply_fm_W_MIC_time_with_Minv_Gamma'
1573
1574 INTEGER :: handle, i_t, n_ri, ndep
1575 TYPE(cp_fm_type) :: fm_work
1576 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_minv_gamma
1577
1578 CALL timeset(routinen, handle)
1579
1580 n_ri = bs_env%n_RI
1581
1582 CALL cp_fm_create(fm_work, fm_w_mic_time(1)%matrix_struct)
1583
1584 ! compute Gamma-only RI-metric matrix M(k=0); no regularization
1585 CALL ri_2c_integral_mat(qs_env, fm_minv_gamma, fm_w_mic_time(1), n_ri, &
1586 bs_env%ri_metric, do_kpoints=.false.)
1587
1588 CALL cp_fm_power(fm_minv_gamma(1, 1), fm_work, -1.0_dp, 0.0_dp, ndep)
1589
1590 ! M^-1(k=0)*W^MIC(iτ)*M^-1(k=0)
1591 DO i_t = 1, SIZE(fm_w_mic_time)
1592
1593 CALL parallel_gemm('N', 'N', n_ri, n_ri, n_ri, 1.0_dp, fm_minv_gamma(1, 1), &
1594 fm_w_mic_time(i_t), 0.0_dp, fm_work)
1595
1596 CALL parallel_gemm('N', 'N', n_ri, n_ri, n_ri, 1.0_dp, fm_work, &
1597 fm_minv_gamma(1, 1), 0.0_dp, fm_w_mic_time(i_t))
1598
1599 END DO
1600
1601 CALL cp_fm_release(fm_work)
1602 CALL cp_fm_release(fm_minv_gamma)
1603
1604 CALL timestop(handle)
1605
1606 END SUBROUTINE multiply_fm_w_mic_time_with_minv_gamma
1607
1608! **************************************************************************************************
1609!> \brief ...
1610!> \param bs_env ...
1611!> \param qs_env ...
1612!> \param fm_Sigma_x_Gamma ...
1613! **************************************************************************************************
1614 SUBROUTINE get_sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
1615 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1616 TYPE(qs_environment_type), POINTER :: qs_env
1617 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_sigma_x_gamma
1618
1619 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_Sigma_x'
1620
1621 INTEGER :: handle, ispin
1622
1623 CALL timeset(routinen, handle)
1624
1625 ALLOCATE (fm_sigma_x_gamma(bs_env%n_spin))
1626 DO ispin = 1, bs_env%n_spin
1627 CALL cp_fm_create(fm_sigma_x_gamma(ispin), bs_env%fm_s_Gamma%matrix_struct)
1628 END DO
1629
1630 IF (bs_env%Sigma_x_exists) THEN
1631 DO ispin = 1, bs_env%n_spin
1632 CALL fm_read(fm_sigma_x_gamma(ispin), bs_env, bs_env%Sigma_x_name, ispin)
1633 END DO
1634 ELSE
1635 CALL compute_sigma_x(bs_env, qs_env, fm_sigma_x_gamma)
1636 END IF
1637
1638 CALL timestop(handle)
1639
1640 END SUBROUTINE get_sigma_x
1641
1642! **************************************************************************************************
1643!> \brief ...
1644!> \param bs_env ...
1645!> \param qs_env ...
1646!> \param fm_Sigma_x_Gamma ...
1647! **************************************************************************************************
1648 SUBROUTINE compute_sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
1649 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1650 TYPE(qs_environment_type), POINTER :: qs_env
1651 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_sigma_x_gamma
1652
1653 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_Sigma_x'
1654
1655 INTEGER :: handle, i_intval_idx, ispin, j_intval_idx
1656 INTEGER, DIMENSION(2) :: i_atoms, j_atoms
1657 REAL(kind=dp) :: t1
1658 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_vtr_gamma
1659 TYPE(dbcsr_type) :: mat_sigma_x_gamma
1660 TYPE(dbt_type) :: t_2c_d, t_2c_sigma_x, t_2c_v, t_3c_x_v
1661
1662 CALL timeset(routinen, handle)
1663
1664 t1 = m_walltime()
1665
1666 CALL dbt_create(bs_env%t_G, t_2c_d)
1667 CALL dbt_create(bs_env%t_W, t_2c_v)
1668 CALL dbt_create(bs_env%t_G, t_2c_sigma_x)
1669 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_v)
1670 CALL dbcsr_create(mat_sigma_x_gamma, template=bs_env%mat_ao_ao%matrix)
1671
1672 ! 1. Compute truncated Coulomb operator matrix V^tr(k=0) (cutoff rad: cellsize/2)
1673 CALL ri_2c_integral_mat(qs_env, fm_vtr_gamma, bs_env%fm_RI_RI, bs_env%n_RI, &
1674 bs_env%trunc_coulomb, do_kpoints=.false.)
1675
1676 ! 2. Compute M^-1(k=0) and get M^-1(k=0)*V^tr(k=0)*M^-1(k=0)
1677 CALL multiply_fm_w_mic_time_with_minv_gamma(bs_env, qs_env, fm_vtr_gamma(:, 1))
1678
1679 DO ispin = 1, bs_env%n_spin
1680
1681 ! 3. Compute density matrix D_µν
1682 CALL g_occ_vir(bs_env, 0.0_dp, bs_env%fm_work_mo(2), ispin, occ=.true., vir=.false.)
1683
1684 CALL fm_to_local_tensor(bs_env%fm_work_mo(2), bs_env%mat_ao_ao%matrix, &
1685 bs_env%mat_ao_ao_tensor%matrix, t_2c_d, bs_env, &
1686 bs_env%atoms_i_t_group)
1687
1688 CALL fm_to_local_tensor(fm_vtr_gamma(1, 1), bs_env%mat_RI_RI%matrix, &
1689 bs_env%mat_RI_RI_tensor%matrix, t_2c_v, bs_env, &
1690 bs_env%atoms_j_t_group)
1691
1692 ! every group has its own range of i_atoms and j_atoms; only deal with a
1693 ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
1694 DO i_intval_idx = 1, bs_env%n_intervals_i
1695 DO j_intval_idx = 1, bs_env%n_intervals_j
1696 i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
1697 j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
1698
1699 ! 4. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
1700 ! 5. M_νσQ(iτ) = sum_P (νσ|P) (M^-1(k=0)*V^tr(k=0)*M^-1(k=0))_PQ(iτ)
1701 CALL compute_3c_and_contract_w(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_v, t_2c_v)
1702
1703 ! 6. tensor operations with D and computation of Σ^x
1704 ! Σ^x_λσ(k=0) = sum_νQ M_νσQ(iτ) sum_µ (λµ|Q) D_µν
1705 CALL contract_to_sigma(t_2c_d, t_3c_x_v, t_2c_sigma_x, i_atoms, j_atoms, &
1706 qs_env, bs_env, occ=.true., vir=.false., clear_w=.true.)
1707
1708 END DO ! j_atoms
1709 END DO ! i_atoms
1710
1711 CALL local_dbt_to_global_mat(t_2c_sigma_x, bs_env%mat_ao_ao_tensor%matrix, &
1712 mat_sigma_x_gamma, bs_env%para_env)
1713
1714 CALL write_matrix(mat_sigma_x_gamma, ispin, bs_env%Sigma_x_name, &
1715 bs_env%fm_work_mo(1), qs_env)
1716
1717 CALL copy_dbcsr_to_fm(mat_sigma_x_gamma, fm_sigma_x_gamma(ispin))
1718
1719 END DO ! ispin
1720
1721 IF (bs_env%unit_nr > 0) THEN
1722 WRITE (bs_env%unit_nr, '(T2,A,T58,A,F7.1,A)') &
1723 Σ'Computed ^x(k=0),', ' Execution time', m_walltime() - t1, ' s'
1724 WRITE (bs_env%unit_nr, '(A)') ' '
1725 END IF
1726
1727 CALL dbcsr_release(mat_sigma_x_gamma)
1728 CALL dbt_destroy(t_2c_d)
1729 CALL dbt_destroy(t_2c_v)
1730 CALL dbt_destroy(t_2c_sigma_x)
1731 CALL dbt_destroy(t_3c_x_v)
1732 CALL cp_fm_release(fm_vtr_gamma)
1733
1734 CALL timestop(handle)
1735
1736 END SUBROUTINE compute_sigma_x
1737
1738! **************************************************************************************************
1739!> \brief ...
1740!> \param bs_env ...
1741!> \param qs_env ...
1742!> \param fm_W_MIC_time ...
1743!> \param fm_Sigma_c_Gamma_time ...
1744! **************************************************************************************************
1745 SUBROUTINE get_sigma_c(bs_env, qs_env, fm_W_MIC_time, fm_Sigma_c_Gamma_time)
1746 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1747 TYPE(qs_environment_type), POINTER :: qs_env
1748 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1749 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_sigma_c_gamma_time
1750
1751 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_Sigma_c'
1752
1753 INTEGER :: handle, i_intval_idx, i_t, ispin, &
1754 j_intval_idx, read_write_index
1755 INTEGER, DIMENSION(2) :: i_atoms, j_atoms
1756 REAL(kind=dp) :: t1, tau
1757 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_sigma_neg_tau, mat_sigma_pos_tau
1758 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, &
1759 t_2c_sigma_neg_tau, &
1760 t_2c_sigma_pos_tau, t_2c_w, t_3c_x_w
1761
1762 CALL timeset(routinen, handle)
1763
1764 CALL create_mat_for_sigma_c(bs_env, t_2c_gocc, t_2c_gvir, t_2c_w, t_2c_sigma_neg_tau, &
1765 t_2c_sigma_pos_tau, t_3c_x_w, &
1766 mat_sigma_neg_tau, mat_sigma_pos_tau)
1767
1768 DO i_t = 1, bs_env%num_time_freq_points
1769
1770 DO ispin = 1, bs_env%n_spin
1771
1772 t1 = m_walltime()
1773
1774 read_write_index = i_t + (ispin - 1)*bs_env%num_time_freq_points
1775
1776 ! read self-energy from restart
1777 IF (bs_env%Sigma_c_exists(i_t, ispin)) THEN
1778 CALL fm_read(bs_env%fm_work_mo(1), bs_env, bs_env%Sigma_p_name, read_write_index)
1779 CALL copy_fm_to_dbcsr(bs_env%fm_work_mo(1), mat_sigma_pos_tau(i_t, ispin)%matrix, &
1780 keep_sparsity=.false.)
1781 CALL fm_read(bs_env%fm_work_mo(1), bs_env, bs_env%Sigma_n_name, read_write_index)
1782 CALL copy_fm_to_dbcsr(bs_env%fm_work_mo(1), mat_sigma_neg_tau(i_t, ispin)%matrix, &
1783 keep_sparsity=.false.)
1784 IF (bs_env%unit_nr > 0) THEN
1785 WRITE (bs_env%unit_nr, '(T2,2A,I3,A,I3,A,F7.1,A)') Στ'Read ^c(i,k=0) ', &
1786 'from file for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1787 ', Execution time', m_walltime() - t1, ' s'
1788 END IF
1789
1790 cycle
1791
1792 END IF
1793
1794 tau = bs_env%imag_time_points(i_t)
1795
1796 CALL g_occ_vir(bs_env, tau, bs_env%fm_Gocc, ispin, occ=.true., vir=.false.)
1797 CALL g_occ_vir(bs_env, tau, bs_env%fm_Gvir, ispin, occ=.false., vir=.true.)
1798
1799 ! fm G^occ, G^vir and W to local tensor
1800 CALL fm_to_local_tensor(bs_env%fm_Gocc, bs_env%mat_ao_ao%matrix, &
1801 bs_env%mat_ao_ao_tensor%matrix, t_2c_gocc, bs_env, &
1802 bs_env%atoms_i_t_group)
1803 CALL fm_to_local_tensor(bs_env%fm_Gvir, bs_env%mat_ao_ao%matrix, &
1804 bs_env%mat_ao_ao_tensor%matrix, t_2c_gvir, bs_env, &
1805 bs_env%atoms_i_t_group)
1806 CALL fm_to_local_tensor(fm_w_mic_time(i_t), bs_env%mat_RI_RI%matrix, &
1807 bs_env%mat_RI_RI_tensor%matrix, t_2c_w, bs_env, &
1808 bs_env%atoms_j_t_group)
1809
1810 ! every group has its own range of i_atoms and j_atoms; only deal with a
1811 ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
1812 DO i_intval_idx = 1, bs_env%n_intervals_i
1813 DO j_intval_idx = 1, bs_env%n_intervals_j
1814 i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
1815 j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
1816
1817 IF (bs_env%skip_Sigma_occ(i_intval_idx, j_intval_idx) .AND. &
1818 bs_env%skip_Sigma_vir(i_intval_idx, j_intval_idx)) cycle
1819
1820 ! 1. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
1821 ! 2. tensor operation M_νσQ(iτ) = sum_P (νσ|P) W^MIC_PQ(iτ)
1822 CALL compute_3c_and_contract_w(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_w, t_2c_w)
1823
1824 ! 3. Σ_λσ(iτ,k=0) = sum_νQ M_νσQ(iτ) sum_µ (λµ|Q) G^occ_µν(i|τ|) for τ < 0
1825 ! (recall M_νσQ(iτ) = M_νσQ(-iτ) because W^MIC_PQ(iτ) = W^MIC_PQ(-iτ) )
1826 CALL contract_to_sigma(t_2c_gocc, t_3c_x_w, t_2c_sigma_neg_tau, i_atoms, j_atoms, &
1827 qs_env, bs_env, occ=.true., vir=.false., clear_w=.false., &
1828 can_skip=bs_env%skip_Sigma_occ(i_intval_idx, j_intval_idx))
1829
1830 ! Σ_λσ(iτ,k=0) = sum_νQ M_νσQ(iτ) sum_µ (λµ|Q) G^vir_µν(i|τ|) for τ > 0
1831 CALL contract_to_sigma(t_2c_gvir, t_3c_x_w, t_2c_sigma_pos_tau, i_atoms, j_atoms, &
1832 qs_env, bs_env, occ=.false., vir=.true., clear_w=.true., &
1833 can_skip=bs_env%skip_Sigma_vir(i_intval_idx, j_intval_idx))
1834
1835 END DO ! j_atoms
1836 END DO ! i_atoms
1837
1838 ! 4. communicate data tensor t_2c_Sigma (which is local in the subgroup)
1839 ! to the global dbcsr matrix mat_Sigma_pos/neg_tau (which stores Σ for all iτ)
1840 CALL local_dbt_to_global_mat(t_2c_sigma_neg_tau, bs_env%mat_ao_ao_tensor%matrix, &
1841 mat_sigma_neg_tau(i_t, ispin)%matrix, bs_env%para_env)
1842 CALL local_dbt_to_global_mat(t_2c_sigma_pos_tau, bs_env%mat_ao_ao_tensor%matrix, &
1843 mat_sigma_pos_tau(i_t, ispin)%matrix, bs_env%para_env)
1844
1845 CALL write_matrix(mat_sigma_pos_tau(i_t, ispin)%matrix, read_write_index, &
1846 bs_env%Sigma_p_name, bs_env%fm_work_mo(1), qs_env)
1847 CALL write_matrix(mat_sigma_neg_tau(i_t, ispin)%matrix, read_write_index, &
1848 bs_env%Sigma_n_name, bs_env%fm_work_mo(1), qs_env)
1849
1850 IF (bs_env%unit_nr > 0) THEN
1851 WRITE (bs_env%unit_nr, '(T2,A,I10,A,I3,A,F7.1,A)') &
1852 Στ'Computed ^c(i,k=0) for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1853 ', Execution time', m_walltime() - t1, ' s'
1854 END IF
1855
1856 END DO ! ispin
1857
1858 END DO ! i_t
1859
1860 IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1861
1862 CALL fill_fm_sigma_c_gamma_time(fm_sigma_c_gamma_time, bs_env, &
1863 mat_sigma_pos_tau, mat_sigma_neg_tau)
1864
1865 CALL print_skipping(bs_env)
1866
1867 CALL destroy_mat_sigma_c(t_2c_gocc, t_2c_gvir, t_2c_w, t_2c_sigma_neg_tau, &
1868 t_2c_sigma_pos_tau, t_3c_x_w, fm_w_mic_time, &
1869 mat_sigma_neg_tau, mat_sigma_pos_tau)
1870
1871 CALL delete_unnecessary_files(bs_env)
1872
1873 CALL timestop(handle)
1874
1875 END SUBROUTINE get_sigma_c
1876
1877! **************************************************************************************************
1878!> \brief ...
1879!> \param bs_env ...
1880!> \param t_2c_Gocc ...
1881!> \param t_2c_Gvir ...
1882!> \param t_2c_W ...
1883!> \param t_2c_Sigma_neg_tau ...
1884!> \param t_2c_Sigma_pos_tau ...
1885!> \param t_3c_x_W ...
1886!> \param mat_Sigma_neg_tau ...
1887!> \param mat_Sigma_pos_tau ...
1888! **************************************************************************************************
1889 SUBROUTINE create_mat_for_sigma_c(bs_env, t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
1890 t_2c_Sigma_pos_tau, t_3c_x_W, &
1891 mat_Sigma_neg_tau, mat_Sigma_pos_tau)
1892
1893 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1894 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, t_2c_w, &
1895 t_2c_sigma_neg_tau, &
1896 t_2c_sigma_pos_tau, t_3c_x_w
1897 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_sigma_neg_tau, mat_sigma_pos_tau
1898
1899 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_mat_for_Sigma_c'
1900
1901 INTEGER :: handle, i_t, ispin
1902
1903 CALL timeset(routinen, handle)
1904
1905 CALL dbt_create(bs_env%t_G, t_2c_gocc)
1906 CALL dbt_create(bs_env%t_G, t_2c_gvir)
1907 CALL dbt_create(bs_env%t_W, t_2c_w)
1908 CALL dbt_create(bs_env%t_G, t_2c_sigma_neg_tau)
1909 CALL dbt_create(bs_env%t_G, t_2c_sigma_pos_tau)
1910 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_w)
1911
1912 NULLIFY (mat_sigma_neg_tau, mat_sigma_pos_tau)
1913 ALLOCATE (mat_sigma_neg_tau(bs_env%num_time_freq_points, bs_env%n_spin))
1914 ALLOCATE (mat_sigma_pos_tau(bs_env%num_time_freq_points, bs_env%n_spin))
1915
1916 DO ispin = 1, bs_env%n_spin
1917 DO i_t = 1, bs_env%num_time_freq_points
1918 ALLOCATE (mat_sigma_neg_tau(i_t, ispin)%matrix)
1919 ALLOCATE (mat_sigma_pos_tau(i_t, ispin)%matrix)
1920 CALL dbcsr_create(mat_sigma_neg_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix)
1921 CALL dbcsr_create(mat_sigma_pos_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix)
1922 END DO
1923 END DO
1924
1925 CALL timestop(handle)
1926
1927 END SUBROUTINE create_mat_for_sigma_c
1928
1929! **************************************************************************************************
1930!> \brief ...
1931!> \param qs_env ...
1932!> \param bs_env ...
1933!> \param i_atoms ...
1934!> \param j_atoms ...
1935!> \param t_3c_x_W ...
1936!> \param t_2c_W ...
1937! **************************************************************************************************
1938 SUBROUTINE compute_3c_and_contract_w(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_W, t_2c_W)
1939
1940 TYPE(qs_environment_type), POINTER :: qs_env
1941 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1942 INTEGER, DIMENSION(2) :: i_atoms, j_atoms
1943 TYPE(dbt_type) :: t_3c_x_w, t_2c_w
1944
1945 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_3c_and_contract_W'
1946
1947 INTEGER :: handle, ri_intval_idx
1948 INTEGER, DIMENSION(2) :: bounds_j, ri_atoms
1949 TYPE(dbt_type) :: t_3c_for_w, t_3c_x_w_tmp
1950
1951 CALL timeset(routinen, handle)
1952
1953 CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_w_tmp)
1954 CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_for_w)
1955
1956 bounds_j(1:2) = [bs_env%i_RI_start_from_atom(j_atoms(1)), &
1957 bs_env%i_RI_end_from_atom(j_atoms(2))]
1958
1959 DO ri_intval_idx = 1, bs_env%n_intervals_inner_loop_atoms
1960 ri_atoms = bs_env%inner_loop_atom_intervals(1:2, ri_intval_idx)
1961
1962 ! 1. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
1963 CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_w, &
1964 atoms_ao_1=i_atoms, atoms_ri=ri_atoms)
1965
1966 ! 2. tensor operation M_νσQ(iτ) = sum_P (νσ|P) W^MIC_PQ(iτ)
1967 CALL dbt_contract(alpha=1.0_dp, &
1968 tensor_1=t_2c_w, &
1969 tensor_2=t_3c_for_w, &
1970 beta=1.0_dp, &
1971 tensor_3=t_3c_x_w_tmp, &
1972 contract_1=[2], notcontract_1=[1], map_1=[1], &
1973 contract_2=[1], notcontract_2=[2, 3], map_2=[2, 3], &
1974 bounds_2=bounds_j, &
1975 filter_eps=bs_env%eps_filter)
1976
1977 END DO ! RI_atoms
1978
1979 ! 3. reorder tensor
1980 CALL dbt_copy(t_3c_x_w_tmp, t_3c_x_w, order=[1, 2, 3], move_data=.true.)
1981
1982 CALL dbt_destroy(t_3c_x_w_tmp)
1983 CALL dbt_destroy(t_3c_for_w)
1984
1985 CALL timestop(handle)
1986
1987 END SUBROUTINE compute_3c_and_contract_w
1988
1989! **************************************************************************************************
1990!> \brief ...
1991!> \param t_2c_G ...
1992!> \param t_3c_x_W ...
1993!> \param t_2c_Sigma ...
1994!> \param i_atoms ...
1995!> \param j_atoms ...
1996!> \param qs_env ...
1997!> \param bs_env ...
1998!> \param occ ...
1999!> \param vir ...
2000!> \param clear_W ...
2001!> \param can_skip ...
2002! **************************************************************************************************
2003 SUBROUTINE contract_to_sigma(t_2c_G, t_3c_x_W, t_2c_Sigma, i_atoms, j_atoms, qs_env, bs_env, &
2004 occ, vir, clear_W, can_skip)
2005 TYPE(dbt_type) :: t_2c_g, t_3c_x_w, t_2c_sigma
2006 INTEGER, DIMENSION(2) :: i_atoms, j_atoms
2007 TYPE(qs_environment_type), POINTER :: qs_env
2008 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2009 LOGICAL :: occ, vir, clear_w
2010 LOGICAL, OPTIONAL :: can_skip
2011
2012 CHARACTER(LEN=*), PARAMETER :: routinen = 'contract_to_Sigma'
2013
2014 INTEGER :: handle, inner_loop_atoms_interval_index
2015 INTEGER(KIND=int_8) :: flop
2016 INTEGER, DIMENSION(2) :: bounds_i, il_atoms
2017 REAL(kind=dp) :: sign_sigma
2018 TYPE(dbt_type) :: t_3c_for_g, t_3c_x_g, t_3c_x_g_2
2019
2020 CALL timeset(routinen, handle)
2021
2022 cpassert(occ .EQV. (.NOT. vir))
2023 IF (occ) sign_sigma = -1.0_dp
2024 IF (vir) sign_sigma = 1.0_dp
2025
2026 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_g)
2027 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_g)
2028 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_g_2)
2029
2030 bounds_i(1:2) = [bs_env%i_ao_start_from_atom(i_atoms(1)), &
2031 bs_env%i_ao_end_from_atom(i_atoms(2))]
2032
2033 DO inner_loop_atoms_interval_index = 1, bs_env%n_intervals_inner_loop_atoms
2034 il_atoms = bs_env%inner_loop_atom_intervals(1:2, inner_loop_atoms_interval_index)
2035
2036 CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_g, &
2037 atoms_ri=j_atoms, atoms_ao_2=il_atoms)
2038
2039 CALL dbt_contract(alpha=1.0_dp, &
2040 tensor_1=t_2c_g, &
2041 tensor_2=t_3c_for_g, &
2042 beta=1.0_dp, &
2043 tensor_3=t_3c_x_g, &
2044 contract_1=[2], notcontract_1=[1], map_1=[3], &
2045 contract_2=[3], notcontract_2=[1, 2], map_2=[1, 2], &
2046 bounds_2=bounds_i, &
2047 filter_eps=bs_env%eps_filter)
2048
2049 END DO ! IL_atoms
2050
2051 CALL dbt_copy(t_3c_x_g, t_3c_x_g_2, order=[1, 3, 2], move_data=.true.)
2052
2053 CALL dbt_contract(alpha=sign_sigma, &
2054 tensor_1=t_3c_x_w, &
2055 tensor_2=t_3c_x_g_2, &
2056 beta=1.0_dp, &
2057 tensor_3=t_2c_sigma, &
2058 contract_1=[1, 2], notcontract_1=[3], map_1=[1], &
2059 contract_2=[1, 2], notcontract_2=[3], map_2=[2], &
2060 filter_eps=bs_env%eps_filter, move_data=clear_w, flop=flop)
2061
2062 IF (PRESENT(can_skip)) THEN
2063 IF (flop == 0_int_8) can_skip = .true.
2064 END IF
2065
2066 CALL dbt_destroy(t_3c_for_g)
2067 CALL dbt_destroy(t_3c_x_g)
2068 CALL dbt_destroy(t_3c_x_g_2)
2069
2070 CALL timestop(handle)
2071
2072 END SUBROUTINE contract_to_sigma
2073
2074! **************************************************************************************************
2075!> \brief ...
2076!> \param fm_Sigma_c_Gamma_time ...
2077!> \param bs_env ...
2078!> \param mat_Sigma_pos_tau ...
2079!> \param mat_Sigma_neg_tau ...
2080! **************************************************************************************************
2081 SUBROUTINE fill_fm_sigma_c_gamma_time(fm_Sigma_c_Gamma_time, bs_env, &
2082 mat_Sigma_pos_tau, mat_Sigma_neg_tau)
2083
2084 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_sigma_c_gamma_time
2085 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2086 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_sigma_pos_tau, mat_sigma_neg_tau
2087
2088 CHARACTER(LEN=*), PARAMETER :: routinen = 'fill_fm_Sigma_c_Gamma_time'
2089
2090 INTEGER :: handle, i_t, ispin, pos_neg
2091
2092 CALL timeset(routinen, handle)
2093
2094 ALLOCATE (fm_sigma_c_gamma_time(bs_env%num_time_freq_points, 2, bs_env%n_spin))
2095 DO ispin = 1, bs_env%n_spin
2096 DO i_t = 1, bs_env%num_time_freq_points
2097 DO pos_neg = 1, 2
2098 CALL cp_fm_create(fm_sigma_c_gamma_time(i_t, pos_neg, ispin), &
2099 bs_env%fm_s_Gamma%matrix_struct)
2100 END DO
2101 CALL copy_dbcsr_to_fm(mat_sigma_pos_tau(i_t, ispin)%matrix, &
2102 fm_sigma_c_gamma_time(i_t, 1, ispin))
2103 CALL copy_dbcsr_to_fm(mat_sigma_neg_tau(i_t, ispin)%matrix, &
2104 fm_sigma_c_gamma_time(i_t, 2, ispin))
2105 END DO
2106 END DO
2107
2108 CALL timestop(handle)
2109
2110 END SUBROUTINE fill_fm_sigma_c_gamma_time
2111
2112! **************************************************************************************************
2113!> \brief ...
2114!> \param bs_env ...
2115! **************************************************************************************************
2116 SUBROUTINE print_skipping(bs_env)
2117
2118 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2119
2120 CHARACTER(LEN=*), PARAMETER :: routinen = 'print_skipping'
2121
2122 INTEGER :: handle, i_intval_idx, j_intval_idx, &
2123 n_skip
2124
2125 CALL timeset(routinen, handle)
2126
2127 n_skip = 0
2128
2129 DO i_intval_idx = 1, bs_env%n_intervals_i
2130 DO j_intval_idx = 1, bs_env%n_intervals_j
2131 IF (bs_env%skip_Sigma_occ(i_intval_idx, j_intval_idx) .AND. &
2132 bs_env%skip_Sigma_vir(i_intval_idx, j_intval_idx)) THEN
2133 n_skip = n_skip + 1
2134 END IF
2135 END DO
2136 END DO
2137
2138 IF (bs_env%unit_nr > 0) THEN
2139 WRITE (bs_env%unit_nr, '(T2,A,T74,F7.1,A)') &
2140 Στ'Sparsity of ^c(i,k=0): Percentage of skipped atom pairs:', &
2141 REAL(100*n_skip, kind=dp)/real(i_intval_idx*j_intval_idx, kind=dp), ' %'
2142 END IF
2143
2144 CALL timestop(handle)
2145
2146 END SUBROUTINE print_skipping
2147
2148! **************************************************************************************************
2149!> \brief ...
2150!> \param t_2c_Gocc ...
2151!> \param t_2c_Gvir ...
2152!> \param t_2c_W ...
2153!> \param t_2c_Sigma_neg_tau ...
2154!> \param t_2c_Sigma_pos_tau ...
2155!> \param t_3c_x_W ...
2156!> \param fm_W_MIC_time ...
2157!> \param mat_Sigma_neg_tau ...
2158!> \param mat_Sigma_pos_tau ...
2159! **************************************************************************************************
2160 SUBROUTINE destroy_mat_sigma_c(t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
2161 t_2c_Sigma_pos_tau, t_3c_x_W, fm_W_MIC_time, &
2162 mat_Sigma_neg_tau, mat_Sigma_pos_tau)
2163
2164 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, t_2c_w, &
2165 t_2c_sigma_neg_tau, &
2166 t_2c_sigma_pos_tau, t_3c_x_w
2167 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
2168 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_sigma_neg_tau, mat_sigma_pos_tau
2169
2170 CHARACTER(LEN=*), PARAMETER :: routinen = 'destroy_mat_Sigma_c'
2171
2172 INTEGER :: handle
2173
2174 CALL timeset(routinen, handle)
2175
2176 CALL dbt_destroy(t_2c_gocc)
2177 CALL dbt_destroy(t_2c_gvir)
2178 CALL dbt_destroy(t_2c_w)
2179 CALL dbt_destroy(t_2c_sigma_neg_tau)
2180 CALL dbt_destroy(t_2c_sigma_pos_tau)
2181 CALL dbt_destroy(t_3c_x_w)
2182 CALL cp_fm_release(fm_w_mic_time)
2183 CALL dbcsr_deallocate_matrix_set(mat_sigma_neg_tau)
2184 CALL dbcsr_deallocate_matrix_set(mat_sigma_pos_tau)
2185
2186 CALL timestop(handle)
2187
2188 END SUBROUTINE destroy_mat_sigma_c
2189
2190! **************************************************************************************************
2191!> \brief ...
2192!> \param bs_env ...
2193! **************************************************************************************************
2194 SUBROUTINE delete_unnecessary_files(bs_env)
2195 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2196
2197 CHARACTER(LEN=*), PARAMETER :: routinen = 'delete_unnecessary_files'
2198
2199 CHARACTER(LEN=default_string_length) :: f_chi, f_w_t, prefix
2200 INTEGER :: handle, i_t
2201
2202 CALL timeset(routinen, handle)
2203
2204 prefix = bs_env%prefix
2205
2206 DO i_t = 1, bs_env%num_time_freq_points
2207
2208 IF (i_t < 10) THEN
2209 WRITE (f_chi, '(3A,I1,A)') trim(prefix), bs_env%chi_name, "_00", i_t, ".matrix"
2210 WRITE (f_w_t, '(3A,I1,A)') trim(prefix), bs_env%W_time_name, "_00", i_t, ".matrix"
2211 ELSE IF (i_t < 100) THEN
2212 WRITE (f_chi, '(3A,I2,A)') trim(prefix), bs_env%chi_name, "_0", i_t, ".matrix"
2213 WRITE (f_w_t, '(3A,I2,A)') trim(prefix), bs_env%W_time_name, "_0", i_t, ".matrix"
2214 ELSE
2215 cpabort('Please implement more than 99 time/frequency points.')
2216 END IF
2217
2218 CALL safe_delete(f_chi, bs_env)
2219 CALL safe_delete(f_w_t, bs_env)
2220
2221 END DO
2222
2223 CALL timestop(handle)
2224
2225 END SUBROUTINE delete_unnecessary_files
2226
2227! **************************************************************************************************
2228!> \brief ...
2229!> \param filename ...
2230!> \param bs_env ...
2231! **************************************************************************************************
2232 SUBROUTINE safe_delete(filename, bs_env)
2233 CHARACTER(LEN=*) :: filename
2234 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2235
2236 CHARACTER(LEN=*), PARAMETER :: routinen = 'safe_delete'
2237
2238 INTEGER :: handle
2239 LOGICAL :: file_exists
2240
2241 CALL timeset(routinen, handle)
2242
2243 IF (bs_env%para_env%mepos == 0) THEN
2244
2245 INQUIRE (file=trim(filename), exist=file_exists)
2246 IF (file_exists) CALL mp_file_delete(trim(filename))
2247
2248 END IF
2249
2250 CALL timestop(handle)
2251
2252 END SUBROUTINE safe_delete
2253
2254! **************************************************************************************************
2255!> \brief ...
2256!> \param bs_env ...
2257!> \param qs_env ...
2258!> \param fm_Sigma_x_Gamma ...
2259!> \param fm_Sigma_c_Gamma_time ...
2260! **************************************************************************************************
2261 SUBROUTINE compute_qp_energies(bs_env, qs_env, fm_Sigma_x_Gamma, fm_Sigma_c_Gamma_time)
2262
2263 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2264 TYPE(qs_environment_type), POINTER :: qs_env
2265 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_sigma_x_gamma
2266 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_sigma_c_gamma_time
2267
2268 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_QP_energies'
2269
2270 INTEGER :: handle, ikp, ispin, j_t
2271 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: sigma_x_ikp_n, v_xc_ikp_n
2272 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: sigma_c_ikp_n_freq, sigma_c_ikp_n_time
2273 TYPE(cp_cfm_type) :: cfm_ks_ikp, cfm_mos_ikp, cfm_s_ikp, &
2274 cfm_sigma_x_ikp, cfm_work_ikp
2275
2276 CALL timeset(routinen, handle)
2277
2278 CALL cp_cfm_create(cfm_mos_ikp, bs_env%fm_s_Gamma%matrix_struct)
2279 CALL cp_cfm_create(cfm_work_ikp, bs_env%fm_s_Gamma%matrix_struct)
2280 ! JW TODO: fully distribute these arrays at given time; also eigenvalues in bs_env
2281 ALLOCATE (v_xc_ikp_n(bs_env%n_ao), sigma_x_ikp_n(bs_env%n_ao))
2282 ALLOCATE (sigma_c_ikp_n_time(bs_env%n_ao, bs_env%num_time_freq_points, 2))
2283 ALLOCATE (sigma_c_ikp_n_freq(bs_env%n_ao, bs_env%num_time_freq_points, 2))
2284
2285 DO ispin = 1, bs_env%n_spin
2286
2287 DO ikp = 1, bs_env%nkp_bs_and_DOS
2288
2289 ! 1. get H^KS_µν(k_i) from H^KS_µν(k=0)
2290 CALL cfm_ikp_from_fm_gamma(cfm_ks_ikp, bs_env%fm_ks_Gamma(ispin), &
2291 ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2292
2293 ! 2. get S_µν(k_i) from S_µν(k=0)
2294 CALL cfm_ikp_from_fm_gamma(cfm_s_ikp, bs_env%fm_s_Gamma, &
2295 ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2296
2297 ! 3. Diagonalize (Roothaan-Hall): H_KS(k_i)*C(k_i) = S(k_i)*C(k_i)*ϵ(k_i)
2298 CALL cp_cfm_geeig(cfm_ks_ikp, cfm_s_ikp, cfm_mos_ikp, &
2299 bs_env%eigenval_scf(:, ikp, ispin), cfm_work_ikp)
2300
2301 ! 4. V^xc_µν(k=0) -> V^xc_µν(k_i) -> V^xc_nn(k_i)
2302 CALL to_ikp_and_mo(v_xc_ikp_n, bs_env%fm_V_xc_Gamma(ispin), &
2303 ikp, qs_env, bs_env, cfm_mos_ikp)
2304
2305 ! 5. Σ^x_µν(k=0) -> Σ^x_µν(k_i) -> Σ^x_nn(k_i)
2306 CALL to_ikp_and_mo(sigma_x_ikp_n, fm_sigma_x_gamma(ispin), &
2307 ikp, qs_env, bs_env, cfm_mos_ikp)
2308
2309 ! 6. Σ^c_µν(k=0,+/-i|τ_j|) -> Σ^c_µν(k_i,+/-i|τ_j|) -> Σ^c_nn(k_i,+/-i|τ_j|)
2310 DO j_t = 1, bs_env%num_time_freq_points
2311 CALL to_ikp_and_mo(sigma_c_ikp_n_time(:, j_t, 1), &
2312 fm_sigma_c_gamma_time(j_t, 1, ispin), &
2313 ikp, qs_env, bs_env, cfm_mos_ikp)
2314 CALL to_ikp_and_mo(sigma_c_ikp_n_time(:, j_t, 2), &
2315 fm_sigma_c_gamma_time(j_t, 2, ispin), &
2316 ikp, qs_env, bs_env, cfm_mos_ikp)
2317 END DO
2318
2319 ! 7. Σ^c_nn(k_i,iτ) -> Σ^c_nn(k_i,iω)
2320 CALL time_to_freq(bs_env, sigma_c_ikp_n_time, sigma_c_ikp_n_freq, ispin)
2321
2322 ! 8. Analytic continuation Σ^c_nn(k_i,iω) -> Σ^c_nn(k_i,ϵ) and
2323 ! ϵ_nk_i^GW = ϵ_nk_i^DFT + Σ^c_nn(k_i,ϵ) + Σ^x_nn(k_i) - v^xc_nn(k_i)
2324 CALL analyt_conti_and_print(bs_env, sigma_c_ikp_n_freq, sigma_x_ikp_n, v_xc_ikp_n, &
2325 bs_env%eigenval_scf(:, ikp, ispin), ikp, ispin)
2326
2327 END DO ! ikp_DOS
2328
2329 END DO ! ispin
2330
2331 CALL get_all_vbm_cbm_bandgaps(bs_env)
2332
2333 CALL cp_fm_release(fm_sigma_x_gamma)
2334 CALL cp_fm_release(fm_sigma_c_gamma_time)
2335 CALL cp_cfm_release(cfm_ks_ikp)
2336 CALL cp_cfm_release(cfm_s_ikp)
2337 CALL cp_cfm_release(cfm_mos_ikp)
2338 CALL cp_cfm_release(cfm_work_ikp)
2339 CALL cp_cfm_release(cfm_sigma_x_ikp)
2340
2341 CALL timestop(handle)
2342
2343 END SUBROUTINE compute_qp_energies
2344
2345! **************************************************************************************************
2346!> \brief ...
2347!> \param array_ikp_n ...
2348!> \param fm_Gamma ...
2349!> \param ikp ...
2350!> \param qs_env ...
2351!> \param bs_env ...
2352!> \param cfm_mos_ikp ...
2353! **************************************************************************************************
2354 SUBROUTINE to_ikp_and_mo(array_ikp_n, fm_Gamma, ikp, qs_env, bs_env, cfm_mos_ikp)
2355
2356 REAL(kind=dp), DIMENSION(:) :: array_ikp_n
2357 TYPE(cp_fm_type) :: fm_gamma
2358 INTEGER :: ikp
2359 TYPE(qs_environment_type), POINTER :: qs_env
2360 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2361 TYPE(cp_cfm_type) :: cfm_mos_ikp
2362
2363 CHARACTER(LEN=*), PARAMETER :: routinen = 'to_ikp_and_mo'
2364
2365 INTEGER :: handle
2366 TYPE(cp_fm_type) :: fm_ikp_mo_re
2367
2368 CALL timeset(routinen, handle)
2369
2370 CALL cp_fm_create(fm_ikp_mo_re, fm_gamma%matrix_struct)
2371
2372 CALL fm_gamma_ao_to_cfm_ikp_mo(fm_gamma, fm_ikp_mo_re, ikp, qs_env, bs_env, cfm_mos_ikp)
2373
2374 CALL cp_fm_get_diag(fm_ikp_mo_re, array_ikp_n)
2375
2376 CALL cp_fm_release(fm_ikp_mo_re)
2377
2378 CALL timestop(handle)
2379
2380 END SUBROUTINE to_ikp_and_mo
2381
2382! **************************************************************************************************
2383!> \brief ...
2384!> \param fm_Gamma ...
2385!> \param fm_ikp_mo_re ...
2386!> \param ikp ...
2387!> \param qs_env ...
2388!> \param bs_env ...
2389!> \param cfm_mos_ikp ...
2390! **************************************************************************************************
2391 SUBROUTINE fm_gamma_ao_to_cfm_ikp_mo(fm_Gamma, fm_ikp_mo_re, ikp, qs_env, bs_env, cfm_mos_ikp)
2392 TYPE(cp_fm_type) :: fm_gamma, fm_ikp_mo_re
2393 INTEGER :: ikp
2394 TYPE(qs_environment_type), POINTER :: qs_env
2395 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2396 TYPE(cp_cfm_type) :: cfm_mos_ikp
2397
2398 CHARACTER(LEN=*), PARAMETER :: routinen = 'fm_Gamma_ao_to_cfm_ikp_mo'
2399
2400 INTEGER :: handle, nmo
2401 TYPE(cp_cfm_type) :: cfm_ikp_ao, cfm_ikp_mo, cfm_tmp
2402
2403 CALL timeset(routinen, handle)
2404
2405 CALL cp_cfm_create(cfm_ikp_ao, fm_gamma%matrix_struct)
2406 CALL cp_cfm_create(cfm_ikp_mo, fm_gamma%matrix_struct)
2407 CALL cp_cfm_create(cfm_tmp, fm_gamma%matrix_struct)
2408
2409 ! get cfm_µν(k_i) from fm_µν(k=0)
2410 CALL cfm_ikp_from_fm_gamma(cfm_ikp_ao, fm_gamma, ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2411
2412 nmo = bs_env%n_ao
2413 CALL parallel_gemm('N', 'N', nmo, nmo, nmo, z_one, cfm_ikp_ao, cfm_mos_ikp, z_zero, cfm_tmp)
2414 CALL parallel_gemm('C', 'N', nmo, nmo, nmo, z_one, cfm_mos_ikp, cfm_tmp, z_zero, cfm_ikp_mo)
2415
2416 CALL cp_cfm_to_fm(cfm_ikp_mo, fm_ikp_mo_re)
2417
2418 CALL cp_cfm_release(cfm_ikp_mo)
2419 CALL cp_cfm_release(cfm_ikp_ao)
2420 CALL cp_cfm_release(cfm_tmp)
2421
2422 CALL timestop(handle)
2423
2424 END SUBROUTINE fm_gamma_ao_to_cfm_ikp_mo
2425
2426END MODULE gw_large_cell_gamma
idx
static GRID_HOST_DEVICE int idx(const orbital a)
Return coset index of given orbital angular momentum.
Definition grid_common.h:156
cell_types::pbc
Definition cell_types.F:92
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:55
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
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:195
constants_operator
constants for the different operators of the 2c-integrals
Definition constants_operator.F:14
constants_operator::operator_coulomb
integer, parameter, public operator_coulomb
Definition constants_operator.F:22
cp_cfm_basic_linalg
Basic linear algebra operations for complex full matrices.
Definition cp_cfm_basic_linalg.F:16
cp_cfm_basic_linalg::cp_cfm_uplo_to_full
subroutine, public cp_cfm_uplo_to_full(matrix, workspace, uplo)
...
Definition cp_cfm_basic_linalg.F:1350
cp_cfm_cholesky
various cholesky decomposition related routines
Definition cp_cfm_cholesky.F:13
cp_cfm_cholesky::cp_cfm_cholesky_decompose
subroutine, public cp_cfm_cholesky_decompose(matrix, n, info_out)
Used to replace a symmetric positive definite matrix M with its Cholesky decomposition U: M = U^T * U...
Definition cp_cfm_cholesky.F:53
cp_cfm_cholesky::cp_cfm_cholesky_invert
subroutine, public cp_cfm_cholesky_invert(matrix, n, info_out)
Used to replace Cholesky decomposition by the inverse.
Definition cp_cfm_cholesky.F:124
cp_cfm_diag
used for collecting diagonalization schemes available for cp_cfm_type
Definition cp_cfm_diag.F:14
cp_cfm_diag::cp_cfm_geeig
subroutine, public cp_cfm_geeig(amatrix, bmatrix, eigenvectors, eigenvalues, work)
General Eigenvalue Problem AX = BXE Single option version: Cholesky decomposition of B.
Definition cp_cfm_diag.F:192
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:121
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:155
cp_cfm_types::cp_fm_to_cfm
subroutine, public cp_fm_to_cfm(msourcer, msourcei, mtarget)
Construct a complex full matrix by taking its real and imaginary parts from two separate real-value f...
Definition cp_cfm_types.F:813
cp_cfm_types::cp_cfm_get_info
subroutine, public cp_cfm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, matrix_struct, para_env)
Returns information about a full matrix.
Definition cp_cfm_types.F:603
cp_cfm_types::cp_cfm_to_fm
subroutine, public cp_cfm_to_fm(msource, mtargetr, mtargeti)
Copy real and imaginary parts of a complex full matrix into separate real-value full matrices.
Definition cp_cfm_types.F:761
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:235
cp_dbcsr_api::dbcsr_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset)
...
Definition cp_dbcsr_api.F:969
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:943
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1040
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:692
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1002
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1194
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1132
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:253
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_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
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_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:311
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:122
cp_files::file_exists
logical function, public file_exists(file_name)
Checks if file exists, considering also the file discovery mechanism.
Definition cp_files.F:504
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:166
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::cp_fm_power
subroutine, public cp_fm_power(matrix, work, exponent, threshold, n_dependent, verbose, eigvals)
...
Definition cp_fm_diag.F:997
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_diag
subroutine, public cp_fm_get_diag(matrix, diag)
returns the diagonal elements of a fm
Definition cp_fm_types.F:563
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:1009
cp_fm_types::cp_fm_write_unformatted
subroutine, public cp_fm_write_unformatted(fm, unit)
...
Definition cp_fm_types.F:2146
cp_fm_types::cp_fm_read_unformatted
subroutine, public cp_fm_read_unformatted(fm, unit)
...
Definition cp_fm_types.F:2377
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:528
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
dbt_api
This is the start of a dbt_api, all publically needed functions are exported here....
Definition dbt_api.F:17
gw_communication
Definition gw_communication.F:13
gw_communication::fm_to_local_tensor
subroutine, public fm_to_local_tensor(fm_global, mat_global, mat_local, tensor, bs_env, atom_ranges)
...
Definition gw_communication.F:67
gw_communication::local_dbt_to_global_mat
subroutine, public local_dbt_to_global_mat(tensor, mat_tensor, mat_global, para_env)
...
Definition gw_communication.F:110
gw_large_cell_gamma
Routines from paper [Graml2024].
Definition gw_large_cell_gamma.F:13
gw_large_cell_gamma::gw_calc_large_cell_gamma
subroutine, public gw_calc_large_cell_gamma(qs_env, bs_env)
Perform GW band structure calculation.
Definition gw_large_cell_gamma.F:107
gw_large_cell_gamma::compute_3c_integrals
subroutine, public compute_3c_integrals(qs_env, bs_env, t_3c, atoms_ao_1, atoms_ao_2, atoms_ri)
...
Definition gw_large_cell_gamma.F:564
gw_utils
Definition gw_utils.F:13
gw_utils::time_to_freq
subroutine, public time_to_freq(bs_env, sigma_c_n_time, sigma_c_n_freq, ispin)
...
Definition gw_utils.F:3125
gw_utils::de_init_bs_env
subroutine, public de_init_bs_env(bs_env)
...
Definition gw_utils.F:239
gw_utils::analyt_conti_and_print
subroutine, public analyt_conti_and_print(bs_env, sigma_c_ikp_n_freq, sigma_x_ikp_n, v_xc_ikp_n, eigenval_scf, ikp, ispin)
...
Definition gw_utils.F:3189
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::rtp_method_bse
integer, parameter, public rtp_method_bse
Definition input_constants.F:947
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
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
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_coulomb_2c
Routines to compute the Coulomb integral V_(alpha beta)(k) for a k-point k using lattice summation in...
Definition kpoint_coulomb_2c.F:15
kpoint_coulomb_2c::build_2c_coulomb_matrix_kp
subroutine, public build_2c_coulomb_matrix_kp(matrix_v_kp, kpoints, basis_type, cell, particle_set, qs_kind_set, atomic_kind_set, size_lattice_sum, operator_type, ikp_start, ikp_end)
...
Definition kpoint_coulomb_2c.F:76
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_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:148
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:143
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
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_file_delete
subroutine, public mp_file_delete(filepath, info)
Deletes a file. Auxiliary routine to emulate 'replace' action for mp_file_open. Only the master proce...
Definition message_passing.F:3911
mp2_ri_2c
Framework for 2c-integrals for RI.
Definition mp2_ri_2c.F:14
mp2_ri_2c::ri_2c_integral_mat
subroutine, public ri_2c_integral_mat(qs_env, fm_matrix_minv_l_kpoints, fm_matrix_l, dimen_ri, ri_metric, do_kpoints, kpoints, put_mat_ks_env, regularization_ri, ikp_ext, do_build_cell_index)
...
Definition mp2_ri_2c.F:564
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
post_scf_bandstructure_types
Definition post_scf_bandstructure_types.F:13
post_scf_bandstructure_utils
Definition post_scf_bandstructure_utils.F:13
post_scf_bandstructure_utils::cfm_ikp_from_fm_gamma
subroutine, public cfm_ikp_from_fm_gamma(cfm_ikp, fm_gamma, ikp, qs_env, kpoints, basis_type)
...
Definition post_scf_bandstructure_utils.F:2346
post_scf_bandstructure_utils::get_all_vbm_cbm_bandgaps
subroutine, public get_all_vbm_cbm_bandgaps(bs_env)
...
Definition post_scf_bandstructure_utils.F:2843
post_scf_bandstructure_utils::mic_contribution_from_ikp
subroutine, public mic_contribution_from_ikp(bs_env, qs_env, fm_w_mic_freq_j, cfm_w_ikp_freq_j, ikp, kpoints, basis_type, wkp_ext)
...
Definition post_scf_bandstructure_utils.F:2478
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_tensors
Utility methods to build 3-center integral tensors of various types.
Definition qs_tensors.F:11
qs_tensors::build_3c_integrals
subroutine, public build_3c_integrals(t3c, filter_eps, qs_env, nl_3c, basis_i, basis_j, basis_k, potential_parameter, int_eps, op_pos, do_kpoints, do_hfx_kpoints, desymmetrize, cell_sym, bounds_i, bounds_j, bounds_k, ri_range, img_to_ri_cell, cell_to_index_ext)
Build 3-center integral tensor.
Definition qs_tensors.F:2133
rpa_gw_kpoints_util
Routines treating GW and RPA calculations with kpoints.
Definition rpa_gw_kpoints_util.F:13
rpa_gw_kpoints_util::cp_cfm_power
subroutine, public cp_cfm_power(matrix, threshold, exponent, min_eigval)
...
Definition rpa_gw_kpoints_util.F:274
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:68
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:188
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_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
particle_types::particle_type
Definition particle_types.F:35
post_scf_bandstructure_types::post_scf_bandstructure_type
Definition post_scf_bandstructure_types.F:58
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177