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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 2000-2026 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!> \par History
11!> 01.2026 Maximilian Graml: add more bounds to exploit sparsity in 3c integrals, fixes
12!> \author Jan Wilhelm
13!> \date 07.2023
14! **************************************************************************************************
15MODULE gw_large_cell_gamma
16 USE atomic_kind_types, ONLY: atomic_kind_type
17 USE bibliography, ONLY: graml2024,&
18 cite_reference
19 USE cell_types, ONLY: cell_type,&
20 get_cell,&
21 pbc
22 USE constants_operator, ONLY: operator_coulomb
23 USE cp_cfm_basic_linalg, ONLY: cp_cfm_uplo_to_full
24 USE cp_cfm_cholesky, ONLY: cp_cfm_cholesky_decompose,&
25 cp_cfm_cholesky_invert
26 USE cp_cfm_diag, ONLY: cp_cfm_geeig
27 USE cp_cfm_types, ONLY: cp_cfm_create,&
28 cp_cfm_get_info,&
29 cp_cfm_release,&
30 cp_cfm_to_cfm,&
31 cp_cfm_to_fm,&
32 cp_cfm_type,&
33 cp_fm_to_cfm
34 USE cp_dbcsr_api, ONLY: &
35 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_block_p, &
36 dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
37 dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_release, dbcsr_set, &
38 dbcsr_type
39 USE cp_dbcsr_contrib, ONLY: dbcsr_reserve_all_blocks
40 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
41 copy_fm_to_dbcsr,&
42 dbcsr_deallocate_matrix_set
43 USE cp_files, ONLY: close_file,&
44 open_file
45 USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
46 USE cp_fm_diag, ONLY: cp_fm_power
47 USE cp_fm_types, ONLY: &
48 cp_fm_create, cp_fm_get_diag, cp_fm_get_info, cp_fm_read_unformatted, cp_fm_release, &
49 cp_fm_set_all, cp_fm_to_fm, cp_fm_type, cp_fm_write_unformatted
50 USE cp_log_handling, ONLY: cp_get_default_logger,&
51 cp_logger_type
52 USE cp_output_handling, ONLY: cp_p_file,&
53 cp_print_key_should_output,&
54 cp_print_key_unit_nr
55 USE dbt_api, ONLY: dbt_clear,&
56 dbt_contract,&
57 dbt_copy,&
58 dbt_create,&
59 dbt_destroy,&
60 dbt_filter,&
61 dbt_type
62 USE gw_communication, ONLY: fm_to_local_tensor,&
63 local_dbt_to_global_mat
64 USE gw_utils, ONLY: analyt_conti_and_print,&
65 de_init_bs_env,&
66 time_to_freq
67 USE input_constants, ONLY: rtp_method_bse
68 USE input_section_types, ONLY: section_vals_type
69 USE kinds, ONLY: default_path_length,&
70 dp,&
71 int_8
72 USE kpoint_coulomb_2c, ONLY: build_2c_coulomb_matrix_kp
73 USE kpoint_types, ONLY: kpoint_type
74 USE machine, ONLY: m_walltime
75 USE mathconstants, ONLY: twopi,&
76 z_one,&
77 z_zero
78 USE message_passing, ONLY: mp_file_delete
79 USE mp2_ri_2c, ONLY: ri_2c_integral_mat
80 USE parallel_gemm_api, ONLY: parallel_gemm
81 USE particle_types, ONLY: particle_type
82 USE post_scf_bandstructure_types, ONLY: post_scf_bandstructure_type
83 USE post_scf_bandstructure_utils, ONLY: mic_contribution_from_ikp,&
84 cfm_ikp_from_fm_gamma,&
85 get_all_vbm_cbm_bandgaps
86 USE qs_environment_types, ONLY: get_qs_env,&
87 qs_environment_type
88 USE qs_kind_types, ONLY: qs_kind_type
89 USE qs_tensors, ONLY: build_3c_integrals
90 USE rpa_gw_kpoints_util, ONLY: cp_cfm_power
91#include "./base/base_uses.f90"
92
93 IMPLICIT NONE
94
95 PRIVATE
96
97 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_large_cell_gamma'
98
99 PUBLIC :: gw_calc_large_cell_gamma, &
100 compute_3c_integrals, g_occ_vir, fm_read, write_matrix, &
101 fill_fm_sigma_c_gamma_time, delete_unnecessary_files, &
102 multiply_fm_w_mic_time_with_minv_gamma, get_w_mic, &
103 create_fm_w_mic_time, fourier_transform_w_to_t, &
104 compute_fm_chi_gamma_freq, compute_qp_energies, fm_write
105
106CONTAINS
107
108! **************************************************************************************************
109!> \brief Perform GW band structure calculation
110!> \param qs_env ...
111!> \param bs_env ...
112!> \par History
113!> * 07.2023 created [Jan Wilhelm]
114! **************************************************************************************************
115 SUBROUTINE gw_calc_large_cell_gamma(qs_env, bs_env)
116 TYPE(qs_environment_type), POINTER :: qs_env
117 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
118
119 CHARACTER(LEN=*), PARAMETER :: routinen = 'gw_calc_large_cell_Gamma'
120
121 INTEGER :: handle
122 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_sigma_x_gamma, fm_w_mic_time
123 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_sigma_c_gamma_time
124
125 CALL timeset(routinen, handle)
126
127 CALL cite_reference(graml2024)
128
129 ! 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)
130 ! 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)
131 ! 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|)]
132 CALL get_mat_chi_gamma_tau(bs_env, qs_env, bs_env%mat_chi_Gamma_tau)
133
134 ! 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
135 CALL get_w_mic(bs_env, qs_env, bs_env%mat_chi_Gamma_tau, fm_w_mic_time)
136
137 ! 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>
138 ! Σ^x_λσ(k=0) = sum_νQ [sum_P (νσ|P) V^trunc_PQ] [sum_µ (λµ|Q) D_µν)]
139 CALL get_sigma_x(bs_env, qs_env, fm_sigma_x_gamma)
140
141 ! 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
142 ! 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
143 CALL get_sigma_c(bs_env, qs_env, fm_w_mic_time, fm_sigma_c_gamma_time)
144
145 ! 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)
146 CALL compute_qp_energies(bs_env, qs_env, fm_sigma_x_gamma, fm_sigma_c_gamma_time)
147
148 CALL de_init_bs_env(bs_env)
149
150 CALL timestop(handle)
151
152 END SUBROUTINE gw_calc_large_cell_gamma
153
154! **************************************************************************************************
155!> \brief ...
156!> \param bs_env ...
157!> \param qs_env ...
158!> \param mat_chi_Gamma_tau ...
159! **************************************************************************************************
160 SUBROUTINE get_mat_chi_gamma_tau(bs_env, qs_env, mat_chi_Gamma_tau)
161 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
162 TYPE(qs_environment_type), POINTER :: qs_env
163 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
164
165 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_mat_chi_Gamma_tau'
166
167 INTEGER :: handle, i_intval_idx, i_t, inner_loop_atoms_interval_index, ispin, j_intval_idx
168 INTEGER(KIND=int_8) :: flop
169 INTEGER, DIMENSION(2) :: bounds_p, bounds_q, i_atoms, il_atoms, &
170 j_atoms
171 INTEGER, DIMENSION(2, 2) :: bounds_comb
172 LOGICAL :: dist_too_long_i, dist_too_long_j
173 REAL(kind=dp) :: t1, tau
174 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, t_3c_for_gocc, &
175 t_3c_for_gvir, t_3c_x_gocc, &
176 t_3c_x_gocc_2, t_3c_x_gvir, &
177 t_3c_x_gvir_2
178
179 CALL timeset(routinen, handle)
180
181 DO i_t = 1, bs_env%num_time_freq_points
182
183 t1 = m_walltime()
184
185 IF (bs_env%read_chi(i_t)) THEN
186
187 CALL fm_read(bs_env%fm_RI_RI, bs_env, bs_env%chi_name, i_t)
188
189 CALL copy_fm_to_dbcsr(bs_env%fm_RI_RI, mat_chi_gamma_tau(i_t)%matrix, &
190 keep_sparsity=.false.)
191
192 IF (bs_env%unit_nr > 0) THEN
193 WRITE (bs_env%unit_nr, '(T2,A,I5,A,I3,A,F10.1,A)') &
194 χτ'Read (i,k=0) from file for time point ', i_t, ' /', &
195 bs_env%num_time_freq_points, &
196 ', Execution time', m_walltime() - t1, ' s'
197 END IF
198
199 cycle
200
201 END IF
202
203 IF (.NOT. bs_env%calc_chi(i_t)) cycle
204
205 CALL create_tensors_chi(t_2c_gocc, t_2c_gvir, t_3c_for_gocc, t_3c_for_gvir, &
206 t_3c_x_gocc, t_3c_x_gvir, t_3c_x_gocc_2, t_3c_x_gvir_2, bs_env)
207
208 ! 1. compute G^occ and G^vir
209 ! Background: G^σ(iτ) = G^occ,σ(iτ) * Θ(-τ) + G^vir,σ(iτ) * Θ(τ), σ ∈ {↑,↓}
210 ! 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)
211 ! 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)
212 tau = bs_env%imag_time_points(i_t)
213
214 DO ispin = 1, bs_env%n_spin
215 CALL g_occ_vir(bs_env, tau, bs_env%fm_Gocc, ispin, occ=.true., vir=.false.)
216 CALL g_occ_vir(bs_env, tau, bs_env%fm_Gvir, ispin, occ=.false., vir=.true.)
217
218 CALL fm_to_local_tensor(bs_env%fm_Gocc, bs_env%mat_ao_ao%matrix, &
219 bs_env%mat_ao_ao_tensor%matrix, t_2c_gocc, bs_env, &
220 bs_env%atoms_j_t_group)
221 CALL fm_to_local_tensor(bs_env%fm_Gvir, bs_env%mat_ao_ao%matrix, &
222 bs_env%mat_ao_ao_tensor%matrix, t_2c_gvir, bs_env, &
223 bs_env%atoms_i_t_group)
224
225 ! every group has its own range of i_atoms and j_atoms; only deal with a
226 ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
227 DO i_intval_idx = 1, bs_env%n_intervals_i
228 DO j_intval_idx = 1, bs_env%n_intervals_j
229 i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
230 j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
231
232 IF (bs_env%skip_chi(i_intval_idx, j_intval_idx)) THEN
233 ! Do that only after first timestep to avoid skips due to vanishing G
234 ! caused by gaps
235 IF (i_t == 2) THEN
236 bs_env%n_skip_chi = bs_env%n_skip_chi + 1
237 END IF
238 cycle
239 END IF
240
241 DO inner_loop_atoms_interval_index = 1, bs_env%n_intervals_inner_loop_atoms
242
243 il_atoms = bs_env%inner_loop_atom_intervals(1:2, inner_loop_atoms_interval_index)
244 ! Idea: Use sparsity in 3c integrals behind χ_PQ(iτ,k=0)
245 ! -> λ bounds from j_atoms -> sparse in IL_atoms through σ in
246 ! N_Qλν(iτ) = sum_σ (Qλ|σ) G^vir_νσ(i|τ|,k=0)
247 ! -> ν bounds from i_atoms -> sparse in IL_atoms through µ in
248 ! M_Pνλ(iτ) = sum_µ (Pν|µ) G^occ_λµ(i|τ|,k=0)
249 CALL check_dist(i_atoms, il_atoms, qs_env, bs_env, dist_too_long_i)
250 CALL check_dist(j_atoms, il_atoms, qs_env, bs_env, dist_too_long_j)
251 IF (.NOT. dist_too_long_i) THEN
252 ! 2. compute 3-center integrals (Pν|µ) ("|": truncated Coulomb operator)
253 CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_gocc, &
254 atoms_ao_1=i_atoms, atoms_ao_2=il_atoms)
255 ! 3. tensor operation M_Pνλ(iτ) = sum_µ (Pν|µ) G^occ_λµ(i|τ|,k=0)
256 CALL g_times_3c(t_3c_for_gocc, t_2c_gocc, t_3c_x_gocc, bs_env, &
257 j_atoms, i_atoms, il_atoms)
258 END IF
259 IF (.NOT. dist_too_long_j) THEN
260 ! 4. compute 3-center integrals (Qλ|σ) ("|": truncated Coulomb operator)
261 CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_gvir, &
262 atoms_ao_1=j_atoms, atoms_ao_2=il_atoms)
263 ! 5. tensor operation N_Qλν(iτ) = sum_σ (Qλ|σ) G^vir_νσ(i|τ|,k=0)
264 CALL g_times_3c(t_3c_for_gvir, t_2c_gvir, t_3c_x_gvir, bs_env, &
265 i_atoms, j_atoms, il_atoms)
266 END IF
267 END DO ! IL_atoms
268
269 ! 6. reorder tensors: M_Pνλ -> M_Pλν
270 CALL dbt_copy(t_3c_x_gocc, t_3c_x_gocc_2, move_data=.true., order=[1, 3, 2])
271 CALL dbt_copy(t_3c_x_gvir, t_3c_x_gvir_2, move_data=.true.)
272
273 ! 7. tensor operation χ_PQ(iτ,k=0) = sum_λν M_Pλν(iτ) N_Qλν(iτ),
274 ! Bounds:
275 ! "comb" (combined index)
276 ! -> λ bounds from j_atoms
277 ! -> ν bounds from i_atoms
278 ! P -> sparse in ν (see 3.)
279 ! Q -> sparse in λ (see 5.)
280 bounds_comb(1:2, 1) = [bs_env%i_ao_start_from_atom(j_atoms(1)), &
281 bs_env%i_ao_end_from_atom(j_atoms(2))]
282 bounds_comb(1:2, 2) = [bs_env%i_ao_start_from_atom(i_atoms(1)), &
283 bs_env%i_ao_end_from_atom(i_atoms(2))]
284
285 CALL get_bounds_from_atoms(bounds_p, i_atoms, [1, bs_env%n_atom], &
286 bs_env%min_RI_idx_from_AO_AO_atom, &
287 bs_env%max_RI_idx_from_AO_AO_atom)
288 CALL get_bounds_from_atoms(bounds_q, [1, bs_env%n_atom], j_atoms, &
289 bs_env%min_RI_idx_from_AO_AO_atom, &
290 bs_env%max_RI_idx_from_AO_AO_atom)
291
292 IF (bounds_q(1) > bounds_q(2) .OR. bounds_p(1) > bounds_p(2)) THEN
293 flop = 0_int_8
294 ELSE
295 CALL dbt_contract(alpha=bs_env%spin_degeneracy, &
296 tensor_1=t_3c_x_gocc_2, tensor_2=t_3c_x_gvir_2, &
297 beta=1.0_dp, tensor_3=bs_env%t_chi, &
298 contract_1=[2, 3], notcontract_1=[1], map_1=[1], &
299 contract_2=[2, 3], notcontract_2=[1], map_2=[2], &
300 bounds_1=bounds_comb, &
301 bounds_2=bounds_p, &
302 bounds_3=bounds_q, &
303 filter_eps=bs_env%eps_filter, move_data=.false., flop=flop, &
304 unit_nr=bs_env%unit_nr_contract, &
305 log_verbose=bs_env%print_contract_verbose)
306 END IF
307 IF (flop == 0_int_8) bs_env%skip_chi(i_intval_idx, j_intval_idx) = .true.
308
309 END DO ! j_atoms
310 END DO ! i_atoms
311 END DO ! ispin
312
313 ! 8. communicate data of χ_PQ(iτ,k=0) in tensor bs_env%t_chi (which local in the
314 ! subgroup) to the global dbcsr matrix mat_chi_Gamma_tau (which stores
315 ! χ_PQ(iτ,k=0) for all time points)
316 CALL local_dbt_to_global_mat(bs_env%t_chi, bs_env%mat_RI_RI_tensor%matrix, &
317 mat_chi_gamma_tau(i_t)%matrix, bs_env%para_env)
318
319 CALL write_matrix(mat_chi_gamma_tau(i_t)%matrix, i_t, bs_env%chi_name, &
320 bs_env%fm_RI_RI, qs_env)
321
322 CALL destroy_tensors_chi(t_2c_gocc, t_2c_gvir, t_3c_for_gocc, t_3c_for_gvir, &
323 t_3c_x_gocc, t_3c_x_gvir, t_3c_x_gocc_2, t_3c_x_gvir_2)
324
325 IF (bs_env%unit_nr > 0) THEN
326 WRITE (bs_env%unit_nr, '(T2,A,I13,A,I3,A,F10.1,A)') &
327 χτ'Computed (i,k=0) for time point', i_t, ' /', bs_env%num_time_freq_points, &
328 ', Execution time', m_walltime() - t1, ' s'
329 END IF
330
331 END DO ! i_t
332
333 IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
334
335 CALL timestop(handle)
336
337 END SUBROUTINE get_mat_chi_gamma_tau
338
339! **************************************************************************************************
340!> \brief ...
341!> \param fm ...
342!> \param bs_env ...
343!> \param mat_name ...
344!> \param idx ...
345! **************************************************************************************************
346 SUBROUTINE fm_read(fm, bs_env, mat_name, idx)
347 TYPE(cp_fm_type) :: fm
348 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
349 CHARACTER(LEN=*) :: mat_name
350 INTEGER :: idx
351
352 CHARACTER(LEN=*), PARAMETER :: routinen = 'fm_read'
353
354 CHARACTER(LEN=default_path_length) :: f_chi
355 INTEGER :: handle, unit_nr
356
357 CALL timeset(routinen, handle)
358
359 unit_nr = -1
360 IF (bs_env%para_env%is_source()) THEN
361
362 IF (idx < 10) THEN
363 WRITE (f_chi, '(3A,I1,A)') trim(bs_env%prefix), trim(mat_name), "_0", idx, ".matrix"
364 ELSE IF (idx < 100) THEN
365 WRITE (f_chi, '(3A,I2,A)') trim(bs_env%prefix), trim(mat_name), "_", idx, ".matrix"
366 ELSE
367 cpabort('Please implement more than 99 time/frequency points.')
368 END IF
369
370 CALL open_file(file_name=trim(f_chi), file_action="READ", file_form="UNFORMATTED", &
371 file_position="REWIND", file_status="OLD", unit_number=unit_nr)
372
373 END IF
374
375 CALL cp_fm_read_unformatted(fm, unit_nr)
376
377 IF (bs_env%para_env%is_source()) CALL close_file(unit_number=unit_nr)
378
379 CALL timestop(handle)
380
381 END SUBROUTINE fm_read
382
383! **************************************************************************************************
384!> \brief ...
385!> \param t_2c_Gocc ...
386!> \param t_2c_Gvir ...
387!> \param t_3c_for_Gocc ...
388!> \param t_3c_for_Gvir ...
389!> \param t_3c_x_Gocc ...
390!> \param t_3c_x_Gvir ...
391!> \param t_3c_x_Gocc_2 ...
392!> \param t_3c_x_Gvir_2 ...
393!> \param bs_env ...
394! **************************************************************************************************
395 SUBROUTINE create_tensors_chi(t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, t_3c_for_Gvir, &
396 t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2, bs_env)
397
398 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, t_3c_for_gocc, &
399 t_3c_for_gvir, t_3c_x_gocc, &
400 t_3c_x_gvir, t_3c_x_gocc_2, &
401 t_3c_x_gvir_2
402 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
403
404 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_tensors_chi'
405
406 INTEGER :: handle
407
408 CALL timeset(routinen, handle)
409
410 CALL dbt_create(bs_env%t_G, t_2c_gocc, name="Gocc 2c (AO|AO)")
411 CALL dbt_create(bs_env%t_G, t_2c_gvir, name="Gvir 2c (AO|AO)")
412 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_gocc, name="Gocc 3c (RI AO|AO)")
413 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_gvir, name="Gvir 3c (RI AO|AO)")
414 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_gocc, name="xGocc 3c (RI AO|AO)")
415 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_gvir, name="xGvir 3c (RI AO|AO)")
416 CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_gocc_2, name="x2Gocc 3c (RI AO|AO)")
417 CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_gvir_2, name="x2Gvir 3c (RI AO|AO)")
418
419 CALL timestop(handle)
420
421 END SUBROUTINE create_tensors_chi
422
423! **************************************************************************************************
424!> \brief ...
425!> \param t_2c_Gocc ...
426!> \param t_2c_Gvir ...
427!> \param t_3c_for_Gocc ...
428!> \param t_3c_for_Gvir ...
429!> \param t_3c_x_Gocc ...
430!> \param t_3c_x_Gvir ...
431!> \param t_3c_x_Gocc_2 ...
432!> \param t_3c_x_Gvir_2 ...
433! **************************************************************************************************
434 SUBROUTINE destroy_tensors_chi(t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, t_3c_for_Gvir, &
435 t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2)
436 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, t_3c_for_gocc, &
437 t_3c_for_gvir, t_3c_x_gocc, &
438 t_3c_x_gvir, t_3c_x_gocc_2, &
439 t_3c_x_gvir_2
440
441 CHARACTER(LEN=*), PARAMETER :: routinen = 'destroy_tensors_chi'
442
443 INTEGER :: handle
444
445 CALL timeset(routinen, handle)
446
447 CALL dbt_destroy(t_2c_gocc)
448 CALL dbt_destroy(t_2c_gvir)
449 CALL dbt_destroy(t_3c_for_gocc)
450 CALL dbt_destroy(t_3c_for_gvir)
451 CALL dbt_destroy(t_3c_x_gocc)
452 CALL dbt_destroy(t_3c_x_gvir)
453 CALL dbt_destroy(t_3c_x_gocc_2)
454 CALL dbt_destroy(t_3c_x_gvir_2)
455
456 CALL timestop(handle)
457
458 END SUBROUTINE destroy_tensors_chi
459
460! **************************************************************************************************
461!> \brief ...
462!> \param matrix ...
463!> \param matrix_index ...
464!> \param matrix_name ...
465!> \param fm ...
466!> \param qs_env ...
467! **************************************************************************************************
468 SUBROUTINE write_matrix(matrix, matrix_index, matrix_name, fm, qs_env)
469 TYPE(dbcsr_type) :: matrix
470 INTEGER :: matrix_index
471 CHARACTER(LEN=*) :: matrix_name
472 TYPE(cp_fm_type), INTENT(IN), POINTER :: fm
473 TYPE(qs_environment_type), POINTER :: qs_env
474
475 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_matrix'
476
477 INTEGER :: handle
478
479 CALL timeset(routinen, handle)
480
481 CALL cp_fm_set_all(fm, 0.0_dp)
482
483 CALL copy_dbcsr_to_fm(matrix, fm)
484
485 CALL fm_write(fm, matrix_index, matrix_name, qs_env)
486
487 CALL timestop(handle)
488
489 END SUBROUTINE write_matrix
490
491! **************************************************************************************************
492!> \brief ...
493!> \param fm ...
494!> \param matrix_index ...
495!> \param matrix_name ...
496!> \param qs_env ...
497! **************************************************************************************************
498 SUBROUTINE fm_write(fm, matrix_index, matrix_name, qs_env)
499 TYPE(cp_fm_type) :: fm
500 INTEGER :: matrix_index
501 CHARACTER(LEN=*) :: matrix_name
502 TYPE(qs_environment_type), POINTER :: qs_env
503
504 CHARACTER(LEN=*), PARAMETER :: key = 'PROPERTIES%BANDSTRUCTURE%GW%PRINT%RESTART', &
505 routinen = 'fm_write'
506
507 CHARACTER(LEN=default_path_length) :: filename
508 INTEGER :: handle, unit_nr
509 TYPE(cp_logger_type), POINTER :: logger
510 TYPE(section_vals_type), POINTER :: input
511
512 CALL timeset(routinen, handle)
513
514 CALL get_qs_env(qs_env, input=input)
515
516 logger => cp_get_default_logger()
517
518 IF (btest(cp_print_key_should_output(logger%iter_info, input, key), cp_p_file)) THEN
519
520 IF (matrix_index < 10) THEN
521 WRITE (filename, '(3A,I1)') "RESTART_", matrix_name, "_0", matrix_index
522 ELSE IF (matrix_index < 100) THEN
523 WRITE (filename, '(3A,I2)') "RESTART_", matrix_name, "_", matrix_index
524 ELSE
525 cpabort('Please implement more than 99 time/frequency points.')
526 END IF
527
528 unit_nr = cp_print_key_unit_nr(logger, input, key, extension=".matrix", &
529 file_form="UNFORMATTED", middle_name=trim(filename), &
530 file_position="REWIND", file_action="WRITE")
531
532 CALL cp_fm_write_unformatted(fm, unit_nr)
533 IF (unit_nr > 0) THEN
534 CALL close_file(unit_nr)
535 END IF
536 END IF
537
538 CALL timestop(handle)
539
540 END SUBROUTINE fm_write
541
542! **************************************************************************************************
543!> \brief ...
544!> \param bs_env ...
545!> \param tau ...
546!> \param fm_G_Gamma ...
547!> \param ispin ...
548!> \param occ ...
549!> \param vir ...
550! **************************************************************************************************
551 SUBROUTINE g_occ_vir(bs_env, tau, fm_G_Gamma, ispin, occ, vir)
552 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
553 REAL(kind=dp) :: tau
554 TYPE(cp_fm_type) :: fm_g_gamma
555 INTEGER :: ispin
556 LOGICAL :: occ, vir
557
558 CHARACTER(LEN=*), PARAMETER :: routinen = 'G_occ_vir'
559
560 INTEGER :: handle, homo, i_row_local, j_col, &
561 j_col_local, n_mo, ncol_local, &
562 nrow_local
563 INTEGER, DIMENSION(:), POINTER :: col_indices
564 REAL(kind=dp) :: tau_e
565
566 CALL timeset(routinen, handle)
567
568 cpassert(occ .NEQV. vir)
569
570 CALL cp_fm_get_info(matrix=bs_env%fm_work_mo(1), &
571 nrow_local=nrow_local, &
572 ncol_local=ncol_local, &
573 col_indices=col_indices)
574
575 n_mo = bs_env%n_ao
576 homo = bs_env%n_occ(ispin)
577
578 CALL cp_fm_to_fm(bs_env%fm_mo_coeff_Gamma(ispin), bs_env%fm_work_mo(1))
579
580 DO i_row_local = 1, nrow_local
581 DO j_col_local = 1, ncol_local
582
583 j_col = col_indices(j_col_local)
584
585 tau_e = abs(tau*0.5_dp*(bs_env%eigenval_scf_Gamma(j_col, ispin) - bs_env%e_fermi(ispin)))
586
587 IF (tau_e < bs_env%stabilize_exp) THEN
588 bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = &
589 bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local)*exp(-tau_e)
590 ELSE
591 bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = 0.0_dp
592 END IF
593
594 IF ((occ .AND. j_col > homo) .OR. (vir .AND. j_col <= homo)) THEN
595 bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = 0.0_dp
596 END IF
597
598 END DO
599 END DO
600
601 CALL parallel_gemm(transa="N", transb="T", m=n_mo, n=n_mo, k=n_mo, alpha=1.0_dp, &
602 matrix_a=bs_env%fm_work_mo(1), matrix_b=bs_env%fm_work_mo(1), &
603 beta=0.0_dp, matrix_c=fm_g_gamma)
604
605 CALL timestop(handle)
606
607 END SUBROUTINE g_occ_vir
608
609! **************************************************************************************************
610!> \brief ...
611!> \param qs_env ...
612!> \param bs_env ...
613!> \param t_3c ...
614!> \param atoms_AO_1 ...
615!> \param atoms_AO_2 ...
616!> \param atoms_RI ...
617! **************************************************************************************************
618 SUBROUTINE compute_3c_integrals(qs_env, bs_env, t_3c, atoms_AO_1, atoms_AO_2, atoms_RI)
619 TYPE(qs_environment_type), POINTER :: qs_env
620 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
621 TYPE(dbt_type) :: t_3c
622 INTEGER, DIMENSION(2), OPTIONAL :: atoms_ao_1, atoms_ao_2, atoms_ri
623
624 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_3c_integrals'
625
626 INTEGER :: handle
627 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_array
628
629 CALL timeset(routinen, handle)
630
631 ! free memory (not clear whether memory has been freed previously)
632 CALL dbt_clear(t_3c)
633
634 ALLOCATE (t_3c_array(1, 1))
635 CALL dbt_create(t_3c, t_3c_array(1, 1))
636
637 CALL build_3c_integrals(t_3c_array, &
638 bs_env%eps_filter, &
639 qs_env, &
640 bs_env%nl_3c, &
641 int_eps=bs_env%eps_filter, &
642 basis_i=bs_env%basis_set_RI, &
643 basis_j=bs_env%basis_set_AO, &
644 basis_k=bs_env%basis_set_AO, &
645 potential_parameter=bs_env%ri_metric, &
646 bounds_i=atoms_ri, &
647 bounds_j=atoms_ao_1, &
648 bounds_k=atoms_ao_2, &
649 desymmetrize=.false.)
650
651 CALL dbt_filter(t_3c_array(1, 1), bs_env%eps_filter)
652
653 CALL dbt_copy(t_3c_array(1, 1), t_3c, move_data=.true.)
654
655 CALL dbt_destroy(t_3c_array(1, 1))
656 DEALLOCATE (t_3c_array)
657
658 CALL timestop(handle)
659
660 END SUBROUTINE compute_3c_integrals
661
662! **************************************************************************************************
663!> \brief ...
664!> \param t_3c_for_G ...
665!> \param t_G ...
666!> \param t_M ...
667!> \param bs_env ...
668!> \param atoms_AO_1 ...
669!> \param atoms_AO_2 ...
670!> \param atoms_IL ...
671! **************************************************************************************************
672 SUBROUTINE g_times_3c(t_3c_for_G, t_G, t_M, bs_env, atoms_AO_1, atoms_AO_2, atoms_IL)
673 TYPE(dbt_type) :: t_3c_for_g, t_g, t_m
674 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
675 INTEGER, DIMENSION(2) :: atoms_ao_1, atoms_ao_2, atoms_il
676
677 CHARACTER(LEN=*), PARAMETER :: routinen = 'G_times_3c'
678
679 INTEGER :: handle
680 INTEGER(KIND=int_8) :: flop
681 INTEGER, DIMENSION(2) :: bounds_ao_1, bounds_il
682 INTEGER, DIMENSION(2, 2) :: bounds_comb
683
684 CALL timeset(routinen, handle)
685
686 ! Bounds reduce needed memory and therefore scaling behavior
687 ! Operations are of the form, e.g, M_Pνλ = sum_µ (Pν|µ) G_λµ
688 ! "comb" (combined index)
689 ! -> P sparse in ν and µ
690 ! -> λ bounds from j_atoms (via atoms_AO_1)
691 ! µ bounds from inner loop "IL" indices and sparse in P and ν
692 ! ν bounds from i_atoms (via atoms_AO_2) and sparse in P and µ
693
694 ! µ index
695 CALL get_bounds_from_atoms(bounds_il, [1, bs_env%n_atom], atoms_ao_2, &
696 bs_env%min_AO_idx_from_RI_AO_atom, &
697 bs_env%max_AO_idx_from_RI_AO_atom, &
698 atoms_3=atoms_il, &
699 indices_3_start=bs_env%i_ao_start_from_atom, &
700 indices_3_end=bs_env%i_ao_end_from_atom)
701
702 ! P index
703 CALL get_bounds_from_atoms(bounds_comb(:, 1), atoms_il, atoms_ao_2, &
704 bs_env%min_RI_idx_from_AO_AO_atom, &
705 bs_env%max_RI_idx_from_AO_AO_atom)
706
707 ! ν index
708 CALL get_bounds_from_atoms(bounds_comb(:, 2), [1, bs_env%n_atom], atoms_il, &
709 bs_env%min_AO_idx_from_RI_AO_atom, &
710 bs_env%max_AO_idx_from_RI_AO_atom, &
711 atoms_3=atoms_ao_2, &
712 indices_3_start=bs_env%i_ao_start_from_atom, &
713 indices_3_end=bs_env%i_ao_end_from_atom)
714
715 ! λ index
716 bounds_ao_1(1:2) = [bs_env%i_ao_start_from_atom(atoms_ao_1(1)), &
717 bs_env%i_ao_end_from_atom(atoms_ao_1(2))]
718
719 IF (bounds_il(1) > bounds_il(2) .OR. bounds_comb(1, 2) > bounds_comb(2, 2)) THEN
720 flop = 0_int_8
721 ELSE
722 CALL dbt_contract(alpha=1.0_dp, &
723 tensor_1=t_3c_for_g, &
724 tensor_2=t_g, &
725 beta=1.0_dp, &
726 tensor_3=t_m, &
727 contract_1=[3], notcontract_1=[1, 2], map_1=[1, 2], &
728 contract_2=[2], notcontract_2=[1], map_2=[3], &
729 bounds_1=bounds_il, &
730 bounds_2=bounds_comb, &
731 bounds_3=bounds_ao_1, &
732 flop=flop, &
733 filter_eps=bs_env%eps_filter, &
734 unit_nr=bs_env%unit_nr_contract, &
735 log_verbose=bs_env%print_contract_verbose)
736 END IF
737
738 CALL dbt_clear(t_3c_for_g)
739
740 CALL timestop(handle)
741
742 END SUBROUTINE g_times_3c
743
744! **************************************************************************************************
745!> \brief ...
746!> \param atoms_1 ...
747!> \param atoms_2 ...
748!> \param qs_env ...
749!> \param bs_env ...
750!> \param dist_too_long ...
751! **************************************************************************************************
752 SUBROUTINE check_dist(atoms_1, atoms_2, qs_env, bs_env, dist_too_long)
753 INTEGER, DIMENSION(2) :: atoms_1, atoms_2
754 TYPE(qs_environment_type), POINTER :: qs_env
755 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
756 LOGICAL :: dist_too_long
757
758 CHARACTER(LEN=*), PARAMETER :: routinen = 'check_dist'
759
760 INTEGER :: atom_1, atom_2, handle
761 REAL(dp) :: abs_rab, min_dist_ao_atoms
762 REAL(kind=dp), DIMENSION(3) :: rab
763 TYPE(cell_type), POINTER :: cell
764 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
765
766 CALL timeset(routinen, handle)
767
768 CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
769
770 min_dist_ao_atoms = huge(1.0_dp)
771 DO atom_1 = atoms_1(1), atoms_1(2)
772 DO atom_2 = atoms_2(1), atoms_2(2)
773 rab = pbc(particle_set(atom_1)%r(1:3), particle_set(atom_2)%r(1:3), cell)
774
775 abs_rab = sqrt(rab(1)**2 + rab(2)**2 + rab(3)**2)
776
777 min_dist_ao_atoms = min(min_dist_ao_atoms, abs_rab)
778 END DO
779 END DO
780
781 dist_too_long = (min_dist_ao_atoms > bs_env%max_dist_AO_atoms)
782
783 CALL timestop(handle)
784
785 END SUBROUTINE check_dist
786
787! **************************************************************************************************
788!> \brief ...
789!> \param bs_env ...
790!> \param qs_env ...
791!> \param mat_chi_Gamma_tau ...
792!> \param fm_W_MIC_time ...
793! **************************************************************************************************
794 SUBROUTINE get_w_mic(bs_env, qs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
795 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
796 TYPE(qs_environment_type), POINTER :: qs_env
797 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
798 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
799
800 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_W_MIC'
801
802 INTEGER :: handle
803
804 CALL timeset(routinen, handle)
805
806 IF (bs_env%all_W_exist) THEN
807 CALL read_w_mic_time(bs_env, mat_chi_gamma_tau, fm_w_mic_time)
808 ELSE
809 CALL compute_w_mic(bs_env, qs_env, mat_chi_gamma_tau, fm_w_mic_time)
810 END IF
811
812 CALL timestop(handle)
813
814 END SUBROUTINE get_w_mic
815
816! **************************************************************************************************
817!> \brief ...
818!> \param bs_env ...
819!> \param qs_env ...
820!> \param fm_V_kp ...
821!> \param ikp_batch ...
822! **************************************************************************************************
823 SUBROUTINE compute_v_k_by_lattice_sum(bs_env, qs_env, fm_V_kp, ikp_batch)
824 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
825 TYPE(qs_environment_type), POINTER :: qs_env
826 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_v_kp
827 INTEGER :: ikp_batch
828
829 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_V_k_by_lattice_sum'
830
831 INTEGER :: handle, ikp, ikp_end, ikp_start, &
832 nkp_chi_eps_w_batch, re_im
833 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
834 TYPE(cell_type), POINTER :: cell
835 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_v_kp
836 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
837 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
838
839 CALL timeset(routinen, handle)
840
841 nkp_chi_eps_w_batch = bs_env%nkp_chi_eps_W_batch
842
843 ikp_start = (ikp_batch - 1)*bs_env%nkp_chi_eps_W_batch + 1
844 ikp_end = min(ikp_batch*bs_env%nkp_chi_eps_W_batch, bs_env%kpoints_chi_eps_W%nkp)
845
846 NULLIFY (mat_v_kp)
847 ALLOCATE (mat_v_kp(ikp_start:ikp_end, 2))
848
849 DO re_im = 1, 2
850 DO ikp = ikp_start, ikp_end
851 NULLIFY (mat_v_kp(ikp, re_im)%matrix)
852 ALLOCATE (mat_v_kp(ikp, re_im)%matrix)
853 CALL dbcsr_create(mat_v_kp(ikp, re_im)%matrix, template=bs_env%mat_RI_RI%matrix)
854 CALL dbcsr_reserve_all_blocks(mat_v_kp(ikp, re_im)%matrix)
855 CALL dbcsr_set(mat_v_kp(ikp, re_im)%matrix, 0.0_dp)
856 END DO ! ikp
857 END DO ! re_im
858
859 CALL get_qs_env(qs_env=qs_env, &
860 particle_set=particle_set, &
861 cell=cell, &
862 qs_kind_set=qs_kind_set, &
863 atomic_kind_set=atomic_kind_set)
864
865 IF (ikp_end <= bs_env%nkp_chi_eps_W_orig) THEN
866
867 ! 1. 2c Coulomb integrals for the first "original" k-point grid
868 bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_orig
869
870 ELSE IF (ikp_start > bs_env%nkp_chi_eps_W_orig .AND. &
871 ikp_end <= bs_env%nkp_chi_eps_W_orig_plus_extra) THEN
872
873 ! 2. 2c Coulomb integrals for the second "extrapolation" k-point grid
874 bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_extra
875
876 ELSE
877
878 cpabort("Error with k-point parallelization.")
879
880 END IF
881
882 CALL build_2c_coulomb_matrix_kp(mat_v_kp, &
883 bs_env%kpoints_chi_eps_W, &
884 basis_type="RI_AUX", &
885 cell=cell, &
886 particle_set=particle_set, &
887 qs_kind_set=qs_kind_set, &
888 atomic_kind_set=atomic_kind_set, &
889 size_lattice_sum=bs_env%size_lattice_sum_V, &
890 operator_type=operator_coulomb, &
891 ikp_start=ikp_start, &
892 ikp_end=ikp_end)
893
894 bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_orig
895
896 ALLOCATE (fm_v_kp(ikp_start:ikp_end, 2))
897 DO re_im = 1, 2
898 DO ikp = ikp_start, ikp_end
899 CALL cp_fm_create(fm_v_kp(ikp, re_im), bs_env%fm_RI_RI%matrix_struct)
900 CALL copy_dbcsr_to_fm(mat_v_kp(ikp, re_im)%matrix, fm_v_kp(ikp, re_im))
901 CALL dbcsr_deallocate_matrix(mat_v_kp(ikp, re_im)%matrix)
902 END DO
903 END DO
904 DEALLOCATE (mat_v_kp)
905
906 CALL timestop(handle)
907
908 END SUBROUTINE compute_v_k_by_lattice_sum
909
910! **************************************************************************************************
911!> \brief ...
912!> \param bs_env ...
913!> \param qs_env ...
914!> \param fm_V_kp ...
915!> \param cfm_V_sqrt_ikp ...
916!> \param cfm_M_inv_V_sqrt_ikp ...
917!> \param ikp ...
918! **************************************************************************************************
919 SUBROUTINE compute_minvvsqrt_vsqrt(bs_env, qs_env, fm_V_kp, cfm_V_sqrt_ikp, &
920 cfm_M_inv_V_sqrt_ikp, ikp)
921 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
922 TYPE(qs_environment_type), POINTER :: qs_env
923 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_v_kp
924 TYPE(cp_cfm_type) :: cfm_v_sqrt_ikp, cfm_m_inv_v_sqrt_ikp
925 INTEGER :: ikp
926
927 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_MinvVsqrt_Vsqrt'
928
929 INTEGER :: handle, info, n_ri
930 TYPE(cp_cfm_type) :: cfm_m_inv_ikp, cfm_work
931 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_m_ikp
932
933 CALL timeset(routinen, handle)
934
935 n_ri = bs_env%n_RI
936
937 ! get here M(k) and write it to fm_M_ikp
938 CALL ri_2c_integral_mat(qs_env, fm_m_ikp, fm_v_kp(ikp, 1), &
939 n_ri, bs_env%ri_metric, do_kpoints=.true., &
940 kpoints=bs_env%kpoints_chi_eps_W, &
941 regularization_ri=bs_env%regularization_RI, ikp_ext=ikp, &
942 do_build_cell_index=(ikp == 1))
943
944 IF (ikp == 1) THEN
945 CALL cp_cfm_create(cfm_v_sqrt_ikp, fm_v_kp(ikp, 1)%matrix_struct)
946 CALL cp_cfm_create(cfm_m_inv_v_sqrt_ikp, fm_v_kp(ikp, 1)%matrix_struct)
947 END IF
948 CALL cp_cfm_create(cfm_m_inv_ikp, fm_v_kp(ikp, 1)%matrix_struct)
949
950 CALL cp_fm_to_cfm(fm_m_ikp(1, 1), fm_m_ikp(1, 2), cfm_m_inv_ikp)
951 CALL cp_fm_to_cfm(fm_v_kp(ikp, 1), fm_v_kp(ikp, 2), cfm_v_sqrt_ikp)
952
953 CALL cp_fm_release(fm_m_ikp)
954
955 CALL cp_cfm_create(cfm_work, fm_v_kp(ikp, 1)%matrix_struct)
956
957 ! M(k) -> M^-1(k)
958 CALL cp_cfm_to_cfm(cfm_m_inv_ikp, cfm_work)
959 CALL cp_cfm_cholesky_decompose(matrix=cfm_m_inv_ikp, n=n_ri, info_out=info)
960 IF (info == 0) THEN
961 ! successful Cholesky decomposition
962 CALL cp_cfm_cholesky_invert(cfm_m_inv_ikp)
963 ! symmetrize the result
964 CALL cp_cfm_uplo_to_full(cfm_m_inv_ikp)
965 ELSE
966 ! Cholesky decomposition not successful: use expensive diagonalization
967 CALL cp_cfm_power(cfm_work, threshold=bs_env%eps_eigval_mat_RI, exponent=-1.0_dp)
968 CALL cp_cfm_to_cfm(cfm_work, cfm_m_inv_ikp)
969 END IF
970
971 ! V(k) -> L(k) with L^H(k)*L(k) = V(k) [L(k) can be just considered to be V^0.5(k)]
972 CALL cp_cfm_to_cfm(cfm_v_sqrt_ikp, cfm_work)
973 CALL cp_cfm_cholesky_decompose(matrix=cfm_v_sqrt_ikp, n=n_ri, info_out=info)
974 IF (info == 0) THEN
975 ! successful Cholesky decomposition
976 CALL clean_lower_part(cfm_v_sqrt_ikp)
977 ELSE
978 ! Cholesky decomposition not successful: use expensive diagonalization
979 CALL cp_cfm_power(cfm_work, threshold=0.0_dp, exponent=0.5_dp)
980 CALL cp_cfm_to_cfm(cfm_work, cfm_v_sqrt_ikp)
981 END IF
982 CALL cp_cfm_release(cfm_work)
983
984 ! get M^-1(k)*V^0.5(k)
985 CALL parallel_gemm("N", "C", n_ri, n_ri, n_ri, z_one, cfm_m_inv_ikp, cfm_v_sqrt_ikp, &
986 z_zero, cfm_m_inv_v_sqrt_ikp)
987
988 CALL cp_cfm_release(cfm_m_inv_ikp)
989
990 CALL timestop(handle)
991
992 END SUBROUTINE compute_minvvsqrt_vsqrt
993
994! **************************************************************************************************
995!> \brief ...
996!> \param bs_env ...
997!> \param mat_chi_Gamma_tau ...
998!> \param fm_W_MIC_time ...
999! **************************************************************************************************
1000 SUBROUTINE read_w_mic_time(bs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
1001 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1002 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
1003 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1004
1005 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_W_MIC_time'
1006
1007 INTEGER :: handle, i_t
1008 REAL(kind=dp) :: t1
1009
1010 CALL timeset(routinen, handle)
1011
1012 CALL dbcsr_deallocate_matrix_set(mat_chi_gamma_tau)
1013 CALL create_fm_w_mic_time(bs_env, fm_w_mic_time)
1014
1015 DO i_t = 1, bs_env%num_time_freq_points
1016
1017 t1 = m_walltime()
1018
1019 CALL fm_read(fm_w_mic_time(i_t), bs_env, bs_env%W_time_name, i_t)
1020
1021 IF (bs_env%unit_nr > 0) THEN
1022 WRITE (bs_env%unit_nr, '(T2,A,I5,A,I3,A,F10.1,A)') &
1023 τ'Read W^MIC(i) from file for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1024 ', Execution time', m_walltime() - t1, ' s'
1025 END IF
1026
1027 END DO
1028
1029 IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1030
1031 ! Marek : Reading of the W(w=0) potential for RTP
1032 ! TODO : is the condition bs_env%all_W_exist sufficient for reading?
1033 IF (bs_env%rtp_method == rtp_method_bse) THEN
1034 CALL cp_fm_create(bs_env%fm_W_MIC_freq_zero, bs_env%fm_W_MIC_freq%matrix_struct)
1035 t1 = m_walltime()
1036 CALL fm_read(bs_env%fm_W_MIC_freq_zero, bs_env, "W_freq_rtp", 0)
1037 IF (bs_env%unit_nr > 0) THEN
1038 WRITE (bs_env%unit_nr, '(T2,A,I3,A,I3,A,F10.1,A)') &
1039 'Read W^MIC(f=0) from file for freq. point ', 1, ' /', 1, &
1040 ', Execution time', m_walltime() - t1, ' s'
1041 END IF
1042 END IF
1043
1044 CALL timestop(handle)
1045
1046 END SUBROUTINE read_w_mic_time
1047
1048! **************************************************************************************************
1049!> \brief ...
1050!> \param bs_env ...
1051!> \param qs_env ...
1052!> \param mat_chi_Gamma_tau ...
1053!> \param fm_W_MIC_time ...
1054! **************************************************************************************************
1055 SUBROUTINE compute_w_mic(bs_env, qs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
1056 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1057 TYPE(qs_environment_type), POINTER :: qs_env
1058 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
1059 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1060
1061 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_W_MIC'
1062
1063 INTEGER :: handle, i_t, ikp, ikp_batch, &
1064 ikp_in_batch, j_w
1065 REAL(kind=dp) :: t1
1066 TYPE(cp_cfm_type) :: cfm_m_inv_v_sqrt_ikp, cfm_v_sqrt_ikp
1067 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_v_kp
1068
1069 CALL timeset(routinen, handle)
1070
1071 CALL create_fm_w_mic_time(bs_env, fm_w_mic_time)
1072
1073 DO ikp_batch = 1, bs_env%num_chi_eps_W_batches
1074
1075 t1 = m_walltime()
1076
1077 ! Compute V_PQ(k) = sum_R e^(ikR) <phi_P, cell 0 | 1/r | phi_Q, cell R>
1078 CALL compute_v_k_by_lattice_sum(bs_env, qs_env, fm_v_kp, ikp_batch)
1079
1080 DO ikp_in_batch = 1, bs_env%nkp_chi_eps_W_batch
1081
1082 ikp = (ikp_batch - 1)*bs_env%nkp_chi_eps_W_batch + ikp_in_batch
1083
1084 IF (ikp > bs_env%nkp_chi_eps_W_orig_plus_extra) cycle
1085
1086 CALL compute_minvvsqrt_vsqrt(bs_env, qs_env, fm_v_kp, &
1087 cfm_v_sqrt_ikp, cfm_m_inv_v_sqrt_ikp, ikp)
1088
1089 CALL bs_env%para_env%sync()
1090 CALL cp_fm_release(fm_v_kp(ikp, 1))
1091 CALL cp_fm_release(fm_v_kp(ikp, 2))
1092
1093 DO j_w = 1, bs_env%num_time_freq_points
1094
1095 ! check if we need this (ikp, ω_j) combination for approximate k-point extrapolation
1096 IF (bs_env%approx_kp_extrapol .AND. j_w > 1 .AND. &
1097 ikp > bs_env%nkp_chi_eps_W_orig) cycle
1098
1099 CALL compute_fm_w_mic_freq_j(bs_env, qs_env, bs_env%fm_W_MIC_freq, j_w, ikp, &
1100 mat_chi_gamma_tau, cfm_m_inv_v_sqrt_ikp, &
1101 cfm_v_sqrt_ikp)
1102
1103 ! Fourier trafo from W_PQ^MIC(iω_j) to W_PQ^MIC(iτ)
1104 CALL fourier_transform_w_to_t(bs_env, fm_w_mic_time, bs_env%fm_W_MIC_freq, j_w)
1105
1106 END DO ! ω_j
1107
1108 END DO ! ikp_in_batch
1109
1110 DEALLOCATE (fm_v_kp)
1111
1112 IF (bs_env%unit_nr > 0) THEN
1113 WRITE (bs_env%unit_nr, '(T2,A,I12,A,I3,A,F10.1,A)') &
1114 τ'Computed W(i,k) for k-point batch', &
1115 ikp_batch, ' /', bs_env%num_chi_eps_W_batches, &
1116 ', Execution time', m_walltime() - t1, ' s'
1117 END IF
1118
1119 END DO ! ikp_batch
1120
1121 IF (bs_env%approx_kp_extrapol) THEN
1122 CALL apply_extrapol_factor(bs_env, fm_w_mic_time)
1123 END IF
1124
1125 ! M^-1(k=0)*W^MIC(iτ)*M^-1(k=0)
1126 CALL multiply_fm_w_mic_time_with_minv_gamma(bs_env, qs_env, fm_w_mic_time)
1127
1128 DO i_t = 1, bs_env%num_time_freq_points
1129 CALL fm_write(fm_w_mic_time(i_t), i_t, bs_env%W_time_name, qs_env)
1130 END DO
1131
1132 CALL cp_cfm_release(cfm_m_inv_v_sqrt_ikp)
1133 CALL cp_cfm_release(cfm_v_sqrt_ikp)
1134 CALL dbcsr_deallocate_matrix_set(mat_chi_gamma_tau)
1135
1136 ! Marek : Fourier transform W^MIC(itau) back to get it at a specific im.frequency point - iomega = 0
1137 IF (bs_env%rtp_method == rtp_method_bse) THEN
1138 t1 = m_walltime()
1139 CALL cp_fm_create(bs_env%fm_W_MIC_freq_zero, bs_env%fm_W_MIC_freq%matrix_struct)
1140 ! Set to zero
1141 CALL cp_fm_set_all(bs_env%fm_W_MIC_freq_zero, 0.0_dp)
1142 ! Sum over all times
1143 DO i_t = 1, bs_env%num_time_freq_points
1144 ! Add the relevant structure with correct weight
1145 CALL cp_fm_scale_and_add(1.0_dp, bs_env%fm_W_MIC_freq_zero, &
1146 bs_env%imag_time_weights_freq_zero(i_t), fm_w_mic_time(i_t))
1147 END DO
1148 ! Done, save to file
1149 CALL fm_write(bs_env%fm_W_MIC_freq_zero, 0, "W_freq_rtp", qs_env)
1150 ! Report calculation
1151 IF (bs_env%unit_nr > 0) THEN
1152 WRITE (bs_env%unit_nr, '(T2,A,I11,A,I3,A,F10.1,A)') &
1153 'Computed W(f=0,k) for k-point batch', &
1154 1, ' /', 1, &
1155 ', Execution time', m_walltime() - t1, ' s'
1156 END IF
1157 END IF
1158
1159 IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1160
1161 CALL timestop(handle)
1162
1163 END SUBROUTINE compute_w_mic
1164
1165! **************************************************************************************************
1166!> \brief ...
1167!> \param bs_env ...
1168!> \param qs_env ...
1169!> \param fm_W_MIC_freq_j ...
1170!> \param j_w ...
1171!> \param ikp ...
1172!> \param mat_chi_Gamma_tau ...
1173!> \param cfm_M_inv_V_sqrt_ikp ...
1174!> \param cfm_V_sqrt_ikp ...
1175! **************************************************************************************************
1176 SUBROUTINE compute_fm_w_mic_freq_j(bs_env, qs_env, fm_W_MIC_freq_j, j_w, ikp, mat_chi_Gamma_tau, &
1177 cfm_M_inv_V_sqrt_ikp, cfm_V_sqrt_ikp)
1178 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1179 TYPE(qs_environment_type), POINTER :: qs_env
1180 TYPE(cp_fm_type) :: fm_w_mic_freq_j
1181 INTEGER :: j_w, ikp
1182 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
1183 TYPE(cp_cfm_type) :: cfm_m_inv_v_sqrt_ikp, cfm_v_sqrt_ikp
1184
1185 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_fm_W_MIC_freq_j'
1186
1187 INTEGER :: handle
1188 TYPE(cp_cfm_type) :: cfm_chi_ikp_freq_j, cfm_w_ikp_freq_j
1189
1190 CALL timeset(routinen, handle)
1191
1192 ! 1. Fourier transformation of χ_PQ(iτ,k=0) to χ_PQ(iω_j,k=0)
1193 CALL compute_fm_chi_gamma_freq(bs_env, bs_env%fm_chi_Gamma_freq, j_w, mat_chi_gamma_tau)
1194
1195 CALL cp_fm_set_all(fm_w_mic_freq_j, 0.0_dp)
1196
1197 ! 2. Get χ_PQ(iω_j,k_i) from χ_PQ(iω_j,k=0) using the minimum image convention
1198 CALL cfm_ikp_from_fm_gamma(cfm_chi_ikp_freq_j, bs_env%fm_chi_Gamma_freq, &
1199 ikp, qs_env, bs_env%kpoints_chi_eps_W, "RI_AUX")
1200
1201 ! 3. Remove all negative eigenvalues from χ_PQ(iω_j,k_i)
1202 CALL cp_cfm_power(cfm_chi_ikp_freq_j, threshold=0.0_dp, exponent=1.0_dp)
1203
1204 ! 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)
1205 ! W(iω_j,k_i) = V^0.5(k_i)*(ε^-1(iω_j,k_i)-Id)*V^0.5(k_i)
1206 CALL compute_cfm_w_ikp_freq_j(bs_env, cfm_chi_ikp_freq_j, cfm_v_sqrt_ikp, &
1207 cfm_m_inv_v_sqrt_ikp, cfm_w_ikp_freq_j)
1208
1209 ! 5. k-point integration W_PQ(iω_j, k_i) to W_PQ^MIC(iω_j)
1210 SELECT CASE (bs_env%approx_kp_extrapol)
1211 CASE (.false.)
1212 ! default: standard k-point extrapolation
1213 CALL mic_contribution_from_ikp(bs_env, qs_env, fm_w_mic_freq_j, cfm_w_ikp_freq_j, ikp, &
1214 bs_env%kpoints_chi_eps_W, "RI_AUX")
1215 CASE (.true.)
1216 ! for approximate kpoint extrapolation: get W_PQ^MIC(iω_1) with and without k-point
1217 ! extrapolation to compute the extrapolation factor f_PQ for every PQ-matrix element,
1218 ! f_PQ = (W_PQ^MIC(iω_1) with extrapolation) / (W_PQ^MIC(iω_1) without extrapolation)
1219
1220 ! for ω_1, we compute the k-point extrapolated result using all k-points
1221 IF (j_w == 1) THEN
1222
1223 ! k-point extrapolated
1224 CALL mic_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_extra, &
1225 cfm_w_ikp_freq_j, ikp, bs_env%kpoints_chi_eps_W, &
1226 "RI_AUX")
1227 ! non-kpoint extrapolated
1228 IF (ikp <= bs_env%nkp_chi_eps_W_orig) THEN
1229 CALL mic_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_no_extra, &
1230 cfm_w_ikp_freq_j, ikp, bs_env%kpoints_chi_eps_W, &
1231 "RI_AUX", wkp_ext=bs_env%wkp_orig)
1232 END IF
1233
1234 END IF
1235
1236 ! for all ω_j, we need to compute W^MIC without k-point extrpolation
1237 IF (ikp <= bs_env%nkp_chi_eps_W_orig) THEN
1238 CALL mic_contribution_from_ikp(bs_env, qs_env, fm_w_mic_freq_j, cfm_w_ikp_freq_j, &
1239 ikp, bs_env%kpoints_chi_eps_W, "RI_AUX", &
1240 wkp_ext=bs_env%wkp_orig)
1241 END IF
1242 END SELECT
1243
1244 CALL cp_cfm_release(cfm_w_ikp_freq_j)
1245
1246 CALL timestop(handle)
1247
1248 END SUBROUTINE compute_fm_w_mic_freq_j
1249
1250! **************************************************************************************************
1251!> \brief ...
1252!> \param cfm_mat ...
1253! **************************************************************************************************
1254 SUBROUTINE clean_lower_part(cfm_mat)
1255 TYPE(cp_cfm_type) :: cfm_mat
1256
1257 CHARACTER(LEN=*), PARAMETER :: routinen = 'clean_lower_part'
1258
1259 INTEGER :: handle, i_row, j_col, j_global, &
1260 ncol_local, nrow_local
1261 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1262
1263 CALL timeset(routinen, handle)
1264
1265 CALL cp_cfm_get_info(matrix=cfm_mat, &
1266 nrow_local=nrow_local, ncol_local=ncol_local, &
1267 row_indices=row_indices, col_indices=col_indices)
1268
1269 DO j_col = 1, ncol_local
1270 j_global = col_indices(j_col)
1271 DO i_row = 1, nrow_local
1272 IF (j_global < row_indices(i_row)) cfm_mat%local_data(i_row, j_col) = z_zero
1273 END DO
1274 END DO
1275
1276 CALL timestop(handle)
1277
1278 END SUBROUTINE clean_lower_part
1279
1280! **************************************************************************************************
1281!> \brief ...
1282!> \param bs_env ...
1283!> \param fm_W_MIC_time ...
1284! **************************************************************************************************
1285 SUBROUTINE apply_extrapol_factor(bs_env, fm_W_MIC_time)
1286 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1287 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1288
1289 CHARACTER(LEN=*), PARAMETER :: routinen = 'apply_extrapol_factor'
1290
1291 INTEGER :: handle, i, i_t, j, ncol_local, nrow_local
1292 REAL(kind=dp) :: extrapol_factor, w_extra_1, w_no_extra_1
1293
1294 CALL timeset(routinen, handle)
1295
1296 CALL cp_fm_get_info(matrix=fm_w_mic_time(1), nrow_local=nrow_local, ncol_local=ncol_local)
1297
1298 DO i_t = 1, bs_env%num_time_freq_points
1299 DO j = 1, ncol_local
1300 DO i = 1, nrow_local
1301
1302 w_extra_1 = bs_env%fm_W_MIC_freq_1_extra%local_data(i, j)
1303 w_no_extra_1 = bs_env%fm_W_MIC_freq_1_no_extra%local_data(i, j)
1304
1305 IF (abs(w_no_extra_1) > 1.0e-13) THEN
1306 extrapol_factor = abs(w_extra_1/w_no_extra_1)
1307 ELSE
1308 extrapol_factor = 1.0_dp
1309 END IF
1310
1311 ! reset extrapolation factor if it is very large
1312 IF (extrapol_factor > 10.0_dp) extrapol_factor = 1.0_dp
1313
1314 fm_w_mic_time(i_t)%local_data(i, j) = fm_w_mic_time(i_t)%local_data(i, j) &
1315 *extrapol_factor
1316 END DO
1317 END DO
1318 END DO
1319
1320 CALL timestop(handle)
1321
1322 END SUBROUTINE apply_extrapol_factor
1323
1324! **************************************************************************************************
1325!> \brief ...
1326!> \param bs_env ...
1327!> \param fm_chi_Gamma_freq ...
1328!> \param j_w ...
1329!> \param mat_chi_Gamma_tau ...
1330! **************************************************************************************************
1331 SUBROUTINE compute_fm_chi_gamma_freq(bs_env, fm_chi_Gamma_freq, j_w, mat_chi_Gamma_tau)
1332 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1333 TYPE(cp_fm_type) :: fm_chi_gamma_freq
1334 INTEGER :: j_w
1335 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
1336
1337 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_fm_chi_Gamma_freq'
1338
1339 INTEGER :: handle, i_t
1340 REAL(kind=dp) :: freq_j, time_i, weight_ij
1341
1342 CALL timeset(routinen, handle)
1343
1344 CALL dbcsr_set(bs_env%mat_RI_RI%matrix, 0.0_dp)
1345
1346 freq_j = bs_env%imag_freq_points(j_w)
1347
1348 DO i_t = 1, bs_env%num_time_freq_points
1349
1350 time_i = bs_env%imag_time_points(i_t)
1351 weight_ij = bs_env%weights_cos_t_to_w(j_w, i_t)
1352
1353 ! actual Fourier transform
1354 CALL dbcsr_add(bs_env%mat_RI_RI%matrix, mat_chi_gamma_tau(i_t)%matrix, &
1355 1.0_dp, cos(time_i*freq_j)*weight_ij)
1356
1357 END DO
1358
1359 CALL copy_dbcsr_to_fm(bs_env%mat_RI_RI%matrix, fm_chi_gamma_freq)
1360
1361 CALL timestop(handle)
1362
1363 END SUBROUTINE compute_fm_chi_gamma_freq
1364
1365! **************************************************************************************************
1366!> \brief ...
1367!> \param mat_ikp_re ...
1368!> \param mat_ikp_im ...
1369!> \param mat_Gamma ...
1370!> \param kpoints ...
1371!> \param ikp ...
1372!> \param qs_env ...
1373! **************************************************************************************************
1374 SUBROUTINE mat_ikp_from_mat_gamma(mat_ikp_re, mat_ikp_im, mat_Gamma, kpoints, ikp, qs_env)
1375 TYPE(dbcsr_type) :: mat_ikp_re, mat_ikp_im, mat_gamma
1376 TYPE(kpoint_type), POINTER :: kpoints
1377 INTEGER :: ikp
1378 TYPE(qs_environment_type), POINTER :: qs_env
1379
1380 CHARACTER(LEN=*), PARAMETER :: routinen = 'mat_ikp_from_mat_Gamma'
1381
1382 INTEGER :: col, handle, i_cell, j_cell, num_cells, &
1383 row
1384 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
1385 LOGICAL :: f, i_cell_is_the_minimum_image_cell
1386 REAL(kind=dp) :: abs_rab_cell_i, abs_rab_cell_j, arg
1387 REAL(kind=dp), DIMENSION(3) :: cell_vector, cell_vector_j, rab_cell_i, &
1388 rab_cell_j
1389 REAL(kind=dp), DIMENSION(3, 3) :: hmat
1390 REAL(kind=dp), DIMENSION(:, :), POINTER :: block_im, block_re, data_block
1391 TYPE(cell_type), POINTER :: cell
1392 TYPE(dbcsr_iterator_type) :: iter
1393 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1394
1395 CALL timeset(routinen, handle)
1396
1397 ! get the same blocks in mat_ikp_re and mat_ikp_im as in mat_Gamma
1398 CALL dbcsr_copy(mat_ikp_re, mat_gamma)
1399 CALL dbcsr_copy(mat_ikp_im, mat_gamma)
1400 CALL dbcsr_set(mat_ikp_re, 0.0_dp)
1401 CALL dbcsr_set(mat_ikp_im, 0.0_dp)
1402
1403 NULLIFY (cell, particle_set)
1404 CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
1405 CALL get_cell(cell=cell, h=hmat)
1406
1407 index_to_cell => kpoints%index_to_cell
1408
1409 num_cells = SIZE(index_to_cell, 2)
1410
1411 DO i_cell = 1, num_cells
1412
1413 CALL dbcsr_iterator_start(iter, mat_gamma)
1414 DO WHILE (dbcsr_iterator_blocks_left(iter))
1415 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
1416
1417 cell_vector(1:3) = matmul(hmat, real(index_to_cell(1:3, i_cell), dp))
1418
1419 rab_cell_i(1:3) = pbc(particle_set(row)%r(1:3), cell) - &
1420 (pbc(particle_set(col)%r(1:3), cell) + cell_vector(1:3))
1421 abs_rab_cell_i = sqrt(rab_cell_i(1)**2 + rab_cell_i(2)**2 + rab_cell_i(3)**2)
1422
1423 ! minimum image convention
1424 i_cell_is_the_minimum_image_cell = .true.
1425 DO j_cell = 1, num_cells
1426 cell_vector_j(1:3) = matmul(hmat, real(index_to_cell(1:3, j_cell), dp))
1427 rab_cell_j(1:3) = pbc(particle_set(row)%r(1:3), cell) - &
1428 (pbc(particle_set(col)%r(1:3), cell) + cell_vector_j(1:3))
1429 abs_rab_cell_j = sqrt(rab_cell_j(1)**2 + rab_cell_j(2)**2 + rab_cell_j(3)**2)
1430
1431 IF (abs_rab_cell_i > abs_rab_cell_j + 1.0e-6_dp) THEN
1432 i_cell_is_the_minimum_image_cell = .false.
1433 END IF
1434 END DO
1435
1436 IF (i_cell_is_the_minimum_image_cell) THEN
1437 NULLIFY (block_re, block_im)
1438 CALL dbcsr_get_block_p(matrix=mat_ikp_re, row=row, col=col, block=block_re, found=f)
1439 CALL dbcsr_get_block_p(matrix=mat_ikp_im, row=row, col=col, block=block_im, found=f)
1440 cpassert(all(abs(block_re) < 1.0e-10_dp))
1441 cpassert(all(abs(block_im) < 1.0e-10_dp))
1442
1443 arg = real(index_to_cell(1, i_cell), dp)*kpoints%xkp(1, ikp) + &
1444 REAL(index_to_cell(2, i_cell), dp)*kpoints%xkp(2, ikp) + &
1445 REAL(index_to_cell(3, i_cell), dp)*kpoints%xkp(3, ikp)
1446
1447 block_re(:, :) = cos(twopi*arg)*data_block(:, :)
1448 block_im(:, :) = sin(twopi*arg)*data_block(:, :)
1449 END IF
1450
1451 END DO
1452 CALL dbcsr_iterator_stop(iter)
1453
1454 END DO
1455
1456 CALL timestop(handle)
1457
1458 END SUBROUTINE mat_ikp_from_mat_gamma
1459
1460! **************************************************************************************************
1461!> \brief ...
1462!> \param bs_env ...
1463!> \param cfm_chi_ikp_freq_j ...
1464!> \param cfm_V_sqrt_ikp ...
1465!> \param cfm_M_inv_V_sqrt_ikp ...
1466!> \param cfm_W_ikp_freq_j ...
1467! **************************************************************************************************
1468 SUBROUTINE compute_cfm_w_ikp_freq_j(bs_env, cfm_chi_ikp_freq_j, cfm_V_sqrt_ikp, &
1469 cfm_M_inv_V_sqrt_ikp, cfm_W_ikp_freq_j)
1470
1471 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1472 TYPE(cp_cfm_type) :: cfm_chi_ikp_freq_j, cfm_v_sqrt_ikp, &
1473 cfm_m_inv_v_sqrt_ikp, cfm_w_ikp_freq_j
1474
1475 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_cfm_W_ikp_freq_j'
1476
1477 INTEGER :: handle, info, n_ri
1478 TYPE(cp_cfm_type) :: cfm_eps_ikp_freq_j, cfm_work
1479
1480 CALL timeset(routinen, handle)
1481
1482 CALL cp_cfm_create(cfm_work, cfm_chi_ikp_freq_j%matrix_struct)
1483 n_ri = bs_env%n_RI
1484
1485 ! 1. ε(iω_j,k) = Id - V^0.5(k)*M^-1(k)*χ(iω_j,k)*M^-1(k)*V^0.5(k)
1486
1487 ! 1. a) work = χ(iω_j,k)*M^-1(k)*V^0.5(k)
1488 CALL parallel_gemm('N', 'N', n_ri, n_ri, n_ri, z_one, &
1489 cfm_chi_ikp_freq_j, cfm_m_inv_v_sqrt_ikp, z_zero, cfm_work)
1490 CALL cp_cfm_release(cfm_chi_ikp_freq_j)
1491
1492 ! 1. b) eps_work = V^0.5(k)*M^-1(k)*work
1493 CALL cp_cfm_create(cfm_eps_ikp_freq_j, cfm_work%matrix_struct)
1494 CALL parallel_gemm('C', 'N', n_ri, n_ri, n_ri, z_one, &
1495 cfm_m_inv_v_sqrt_ikp, cfm_work, z_zero, cfm_eps_ikp_freq_j)
1496
1497 ! 1. c) ε(iω_j,k) = eps_work - Id
1498 CALL cfm_add_on_diag(cfm_eps_ikp_freq_j, z_one)
1499
1500 ! 2. W(iω_j,k) = V^0.5(k)*(ε^-1(iω_j,k)-Id)*V^0.5(k)
1501
1502 ! 2. a) Cholesky decomposition of ε(iω_j,k) as preparation for inversion
1503 CALL cp_cfm_cholesky_decompose(matrix=cfm_eps_ikp_freq_j, n=n_ri, info_out=info)
1504 cpassert(info == 0)
1505
1506 ! 2. b) Inversion of ε(iω_j,k) using its Cholesky decomposition
1507 CALL cp_cfm_cholesky_invert(cfm_eps_ikp_freq_j)
1508 CALL cp_cfm_uplo_to_full(cfm_eps_ikp_freq_j)
1509
1510 ! 2. c) ε^-1(iω_j,k)-Id
1511 CALL cfm_add_on_diag(cfm_eps_ikp_freq_j, -z_one)
1512
1513 ! 2. d) work = (ε^-1(iω_j,k)-Id)*V^0.5(k)
1514 CALL parallel_gemm('N', 'N', n_ri, n_ri, n_ri, z_one, cfm_eps_ikp_freq_j, cfm_v_sqrt_ikp, &
1515 z_zero, cfm_work)
1516
1517 ! 2. e) W(iw,k) = V^0.5(k)*work
1518 CALL cp_cfm_create(cfm_w_ikp_freq_j, cfm_work%matrix_struct)
1519 CALL parallel_gemm('C', 'N', n_ri, n_ri, n_ri, z_one, cfm_v_sqrt_ikp, cfm_work, &
1520 z_zero, cfm_w_ikp_freq_j)
1521
1522 CALL cp_cfm_release(cfm_work)
1523 CALL cp_cfm_release(cfm_eps_ikp_freq_j)
1524
1525 CALL timestop(handle)
1526
1527 END SUBROUTINE compute_cfm_w_ikp_freq_j
1528
1529! **************************************************************************************************
1530!> \brief ...
1531!> \param cfm ...
1532!> \param alpha ...
1533! **************************************************************************************************
1534 SUBROUTINE cfm_add_on_diag(cfm, alpha)
1535
1536 TYPE(cp_cfm_type) :: cfm
1537 COMPLEX(KIND=dp) :: alpha
1538
1539 CHARACTER(LEN=*), PARAMETER :: routinen = 'cfm_add_on_diag'
1540
1541 INTEGER :: handle, i_row, j_col, j_global, &
1542 ncol_local, nrow_local
1543 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1544
1545 CALL timeset(routinen, handle)
1546
1547 CALL cp_cfm_get_info(matrix=cfm, &
1548 nrow_local=nrow_local, &
1549 ncol_local=ncol_local, &
1550 row_indices=row_indices, &
1551 col_indices=col_indices)
1552
1553 ! add 1 on the diagonal
1554 DO j_col = 1, ncol_local
1555 j_global = col_indices(j_col)
1556 DO i_row = 1, nrow_local
1557 IF (j_global == row_indices(i_row)) THEN
1558 cfm%local_data(i_row, j_col) = cfm%local_data(i_row, j_col) + alpha
1559 END IF
1560 END DO
1561 END DO
1562
1563 CALL timestop(handle)
1564
1565 END SUBROUTINE cfm_add_on_diag
1566
1567! **************************************************************************************************
1568!> \brief ...
1569!> \param bs_env ...
1570!> \param fm_W_MIC_time ...
1571! **************************************************************************************************
1572 SUBROUTINE create_fm_w_mic_time(bs_env, fm_W_MIC_time)
1573 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1574 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1575
1576 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_fm_W_MIC_time'
1577
1578 INTEGER :: handle, i_t
1579
1580 CALL timeset(routinen, handle)
1581
1582 ALLOCATE (fm_w_mic_time(bs_env%num_time_freq_points))
1583 DO i_t = 1, bs_env%num_time_freq_points
1584 CALL cp_fm_create(fm_w_mic_time(i_t), bs_env%fm_RI_RI%matrix_struct, set_zero=.true.)
1585 END DO
1586
1587 CALL timestop(handle)
1588
1589 END SUBROUTINE create_fm_w_mic_time
1590
1591! **************************************************************************************************
1592!> \brief ...
1593!> \param bs_env ...
1594!> \param fm_W_MIC_time ...
1595!> \param fm_W_MIC_freq_j ...
1596!> \param j_w ...
1597! **************************************************************************************************
1598 SUBROUTINE fourier_transform_w_to_t(bs_env, fm_W_MIC_time, fm_W_MIC_freq_j, j_w)
1599 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1600 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1601 TYPE(cp_fm_type) :: fm_w_mic_freq_j
1602 INTEGER :: j_w
1603
1604 CHARACTER(LEN=*), PARAMETER :: routinen = 'Fourier_transform_w_to_t'
1605
1606 INTEGER :: handle, i_t
1607 REAL(kind=dp) :: freq_j, time_i, weight_ij
1608
1609 CALL timeset(routinen, handle)
1610
1611 freq_j = bs_env%imag_freq_points(j_w)
1612
1613 DO i_t = 1, bs_env%num_time_freq_points
1614
1615 time_i = bs_env%imag_time_points(i_t)
1616 weight_ij = bs_env%weights_cos_w_to_t(i_t, j_w)
1617
1618 ! actual Fourier transform
1619 CALL cp_fm_scale_and_add(alpha=1.0_dp, matrix_a=fm_w_mic_time(i_t), &
1620 beta=weight_ij*cos(time_i*freq_j), matrix_b=fm_w_mic_freq_j)
1621
1622 END DO
1623
1624 CALL timestop(handle)
1625
1626 END SUBROUTINE fourier_transform_w_to_t
1627
1628! **************************************************************************************************
1629!> \brief ...
1630!> \param bs_env ...
1631!> \param qs_env ...
1632!> \param fm_W_MIC_time ...
1633! **************************************************************************************************
1634 SUBROUTINE multiply_fm_w_mic_time_with_minv_gamma(bs_env, qs_env, fm_W_MIC_time)
1635 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1636 TYPE(qs_environment_type), POINTER :: qs_env
1637 TYPE(cp_fm_type), DIMENSION(:) :: fm_w_mic_time
1638
1639 CHARACTER(LEN=*), PARAMETER :: routinen = 'multiply_fm_W_MIC_time_with_Minv_Gamma'
1640
1641 INTEGER :: handle, i_t, n_ri, ndep
1642 TYPE(cp_fm_type) :: fm_work
1643 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_minv_gamma
1644
1645 CALL timeset(routinen, handle)
1646
1647 n_ri = bs_env%n_RI
1648
1649 CALL cp_fm_create(fm_work, fm_w_mic_time(1)%matrix_struct)
1650
1651 ! compute Gamma-only RI-metric matrix M(k=0); no regularization
1652 CALL ri_2c_integral_mat(qs_env, fm_minv_gamma, fm_w_mic_time(1), n_ri, &
1653 bs_env%ri_metric, do_kpoints=.false.)
1654
1655 CALL cp_fm_power(fm_minv_gamma(1, 1), fm_work, -1.0_dp, 0.0_dp, ndep)
1656
1657 ! M^-1(k=0)*W^MIC(iτ)*M^-1(k=0)
1658 DO i_t = 1, SIZE(fm_w_mic_time)
1659
1660 CALL parallel_gemm('N', 'N', n_ri, n_ri, n_ri, 1.0_dp, fm_minv_gamma(1, 1), &
1661 fm_w_mic_time(i_t), 0.0_dp, fm_work)
1662
1663 CALL parallel_gemm('N', 'N', n_ri, n_ri, n_ri, 1.0_dp, fm_work, &
1664 fm_minv_gamma(1, 1), 0.0_dp, fm_w_mic_time(i_t))
1665
1666 END DO
1667
1668 CALL cp_fm_release(fm_work)
1669 CALL cp_fm_release(fm_minv_gamma)
1670
1671 CALL timestop(handle)
1672
1673 END SUBROUTINE multiply_fm_w_mic_time_with_minv_gamma
1674
1675! **************************************************************************************************
1676!> \brief ...
1677!> \param bs_env ...
1678!> \param qs_env ...
1679!> \param fm_Sigma_x_Gamma ...
1680! **************************************************************************************************
1681 SUBROUTINE get_sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
1682 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1683 TYPE(qs_environment_type), POINTER :: qs_env
1684 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_sigma_x_gamma
1685
1686 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_Sigma_x'
1687
1688 INTEGER :: handle, ispin
1689
1690 CALL timeset(routinen, handle)
1691
1692 ALLOCATE (fm_sigma_x_gamma(bs_env%n_spin))
1693 DO ispin = 1, bs_env%n_spin
1694 CALL cp_fm_create(fm_sigma_x_gamma(ispin), bs_env%fm_s_Gamma%matrix_struct)
1695 END DO
1696
1697 IF (bs_env%Sigma_x_exists) THEN
1698 DO ispin = 1, bs_env%n_spin
1699 CALL fm_read(fm_sigma_x_gamma(ispin), bs_env, bs_env%Sigma_x_name, ispin)
1700 END DO
1701 ELSE
1702 CALL compute_sigma_x(bs_env, qs_env, fm_sigma_x_gamma)
1703 END IF
1704
1705 CALL timestop(handle)
1706
1707 END SUBROUTINE get_sigma_x
1708
1709! **************************************************************************************************
1710!> \brief ...
1711!> \param bs_env ...
1712!> \param qs_env ...
1713!> \param fm_Sigma_x_Gamma ...
1714! **************************************************************************************************
1715 SUBROUTINE compute_sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
1716 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1717 TYPE(qs_environment_type), POINTER :: qs_env
1718 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_sigma_x_gamma
1719
1720 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_Sigma_x'
1721
1722 INTEGER :: handle, i_intval_idx, ispin, j_intval_idx
1723 INTEGER, DIMENSION(2) :: i_atoms, j_atoms
1724 REAL(kind=dp) :: t1
1725 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_vtr_gamma
1726 TYPE(dbcsr_type) :: mat_sigma_x_gamma
1727 TYPE(dbt_type) :: t_2c_d, t_2c_sigma_x, t_2c_v, t_3c_x_v
1728
1729 CALL timeset(routinen, handle)
1730
1731 t1 = m_walltime()
1732
1733 CALL dbt_create(bs_env%t_G, t_2c_d)
1734 CALL dbt_create(bs_env%t_W, t_2c_v)
1735 CALL dbt_create(bs_env%t_G, t_2c_sigma_x)
1736 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_v)
1737 CALL dbcsr_create(mat_sigma_x_gamma, template=bs_env%mat_ao_ao%matrix)
1738
1739 ! 1. Compute truncated Coulomb operator matrix V^tr(k=0) (cutoff rad: cellsize/2)
1740 CALL ri_2c_integral_mat(qs_env, fm_vtr_gamma, bs_env%fm_RI_RI, bs_env%n_RI, &
1741 bs_env%trunc_coulomb, do_kpoints=.false.)
1742
1743 ! 2. Compute M^-1(k=0) and get M^-1(k=0)*V^tr(k=0)*M^-1(k=0)
1744 CALL multiply_fm_w_mic_time_with_minv_gamma(bs_env, qs_env, fm_vtr_gamma(:, 1))
1745
1746 DO ispin = 1, bs_env%n_spin
1747
1748 ! 3. Compute density matrix D_µν
1749 CALL g_occ_vir(bs_env, 0.0_dp, bs_env%fm_work_mo(2), ispin, occ=.true., vir=.false.)
1750
1751 CALL fm_to_local_tensor(bs_env%fm_work_mo(2), bs_env%mat_ao_ao%matrix, &
1752 bs_env%mat_ao_ao_tensor%matrix, t_2c_d, bs_env, &
1753 bs_env%atoms_i_t_group)
1754
1755 CALL fm_to_local_tensor(fm_vtr_gamma(1, 1), bs_env%mat_RI_RI%matrix, &
1756 bs_env%mat_RI_RI_tensor%matrix, t_2c_v, bs_env, &
1757 bs_env%atoms_j_t_group)
1758
1759 ! every group has its own range of i_atoms and j_atoms; only deal with a
1760 ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
1761 DO i_intval_idx = 1, bs_env%n_intervals_i
1762 DO j_intval_idx = 1, bs_env%n_intervals_j
1763 i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
1764 j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
1765
1766 ! 4. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
1767 ! 5. M_Qνσ(iτ) = sum_P (νσ|P) (M^-1(k=0)*V^tr(k=0)*M^-1(k=0))_QP(iτ)
1768 CALL compute_3c_and_contract_w(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_v, t_2c_v)
1769
1770 ! 6. tensor operations with D and computation of Σ^x
1771 ! Σ^x_λσ(k=0) = sum_νQ M_Qνσ(iτ) sum_µ (Qλ|µ) D_νµ
1772 CALL contract_to_sigma(t_2c_d, t_3c_x_v, t_2c_sigma_x, i_atoms, j_atoms, &
1773 qs_env, bs_env, occ=.true., vir=.false.)
1774
1775 END DO ! j_atoms
1776 END DO ! i_atoms
1777
1778 CALL local_dbt_to_global_mat(t_2c_sigma_x, bs_env%mat_ao_ao_tensor%matrix, &
1779 mat_sigma_x_gamma, bs_env%para_env)
1780
1781 CALL write_matrix(mat_sigma_x_gamma, ispin, bs_env%Sigma_x_name, &
1782 bs_env%fm_work_mo(1), qs_env)
1783
1784 CALL copy_dbcsr_to_fm(mat_sigma_x_gamma, fm_sigma_x_gamma(ispin))
1785
1786 END DO ! ispin
1787
1788 IF (bs_env%unit_nr > 0) THEN
1789 WRITE (bs_env%unit_nr, '(T2,A,T55,A,F10.1,A)') &
1790 Σ'Computed ^x(k=0),', ' Execution time', m_walltime() - t1, ' s'
1791 WRITE (bs_env%unit_nr, '(A)') ' '
1792 END IF
1793
1794 CALL dbcsr_release(mat_sigma_x_gamma)
1795 CALL dbt_destroy(t_2c_d)
1796 CALL dbt_destroy(t_2c_v)
1797 CALL dbt_destroy(t_2c_sigma_x)
1798 CALL dbt_destroy(t_3c_x_v)
1799 CALL cp_fm_release(fm_vtr_gamma)
1800
1801 CALL timestop(handle)
1802
1803 END SUBROUTINE compute_sigma_x
1804
1805! **************************************************************************************************
1806!> \brief ...
1807!> \param bs_env ...
1808!> \param qs_env ...
1809!> \param fm_W_MIC_time ...
1810!> \param fm_Sigma_c_Gamma_time ...
1811! **************************************************************************************************
1812 SUBROUTINE get_sigma_c(bs_env, qs_env, fm_W_MIC_time, fm_Sigma_c_Gamma_time)
1813 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1814 TYPE(qs_environment_type), POINTER :: qs_env
1815 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1816 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_sigma_c_gamma_time
1817
1818 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_Sigma_c'
1819
1820 INTEGER :: handle, i_intval_idx, i_t, ispin, &
1821 j_intval_idx, read_write_index
1822 INTEGER, DIMENSION(2) :: i_atoms, j_atoms
1823 REAL(kind=dp) :: t1, tau
1824 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_sigma_neg_tau, mat_sigma_pos_tau
1825 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, &
1826 t_2c_sigma_neg_tau, &
1827 t_2c_sigma_pos_tau, t_2c_w, t_3c_x_w
1828
1829 CALL timeset(routinen, handle)
1830
1831 CALL create_mat_for_sigma_c(bs_env, t_2c_gocc, t_2c_gvir, t_2c_w, t_2c_sigma_neg_tau, &
1832 t_2c_sigma_pos_tau, t_3c_x_w, &
1833 mat_sigma_neg_tau, mat_sigma_pos_tau)
1834
1835 DO i_t = 1, bs_env%num_time_freq_points
1836
1837 DO ispin = 1, bs_env%n_spin
1838
1839 t1 = m_walltime()
1840
1841 read_write_index = i_t + (ispin - 1)*bs_env%num_time_freq_points
1842
1843 ! read self-energy from restart
1844 IF (bs_env%Sigma_c_exists(i_t, ispin)) THEN
1845 CALL fm_read(bs_env%fm_work_mo(1), bs_env, bs_env%Sigma_p_name, read_write_index)
1846 CALL copy_fm_to_dbcsr(bs_env%fm_work_mo(1), mat_sigma_pos_tau(i_t, ispin)%matrix, &
1847 keep_sparsity=.false.)
1848 CALL fm_read(bs_env%fm_work_mo(1), bs_env, bs_env%Sigma_n_name, read_write_index)
1849 CALL copy_fm_to_dbcsr(bs_env%fm_work_mo(1), mat_sigma_neg_tau(i_t, ispin)%matrix, &
1850 keep_sparsity=.false.)
1851 IF (bs_env%unit_nr > 0) THEN
1852 WRITE (bs_env%unit_nr, '(T2,2A,I3,A,I3,A,F10.1,A)') Στ'Read ^c(i,k=0) ', &
1853 'from file for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1854 ', Execution time', m_walltime() - t1, ' s'
1855 END IF
1856
1857 cycle
1858
1859 END IF
1860
1861 tau = bs_env%imag_time_points(i_t)
1862
1863 CALL g_occ_vir(bs_env, tau, bs_env%fm_Gocc, ispin, occ=.true., vir=.false.)
1864 CALL g_occ_vir(bs_env, tau, bs_env%fm_Gvir, ispin, occ=.false., vir=.true.)
1865
1866 ! fm G^occ, G^vir and W to local tensor
1867 CALL fm_to_local_tensor(bs_env%fm_Gocc, bs_env%mat_ao_ao%matrix, &
1868 bs_env%mat_ao_ao_tensor%matrix, t_2c_gocc, bs_env, &
1869 bs_env%atoms_i_t_group)
1870 CALL fm_to_local_tensor(bs_env%fm_Gvir, bs_env%mat_ao_ao%matrix, &
1871 bs_env%mat_ao_ao_tensor%matrix, t_2c_gvir, bs_env, &
1872 bs_env%atoms_i_t_group)
1873 CALL fm_to_local_tensor(fm_w_mic_time(i_t), bs_env%mat_RI_RI%matrix, &
1874 bs_env%mat_RI_RI_tensor%matrix, t_2c_w, bs_env, &
1875 bs_env%atoms_j_t_group)
1876
1877 ! every group has its own range of i_atoms and j_atoms; only deal with a
1878 ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
1879 DO i_intval_idx = 1, bs_env%n_intervals_i
1880 DO j_intval_idx = 1, bs_env%n_intervals_j
1881 i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
1882 j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
1883
1884 IF (bs_env%skip_Sigma_occ(i_intval_idx, j_intval_idx) .AND. &
1885 bs_env%skip_Sigma_vir(i_intval_idx, j_intval_idx)) THEN
1886 ! Do that only after first timestep to avoid skips due to vanishing G
1887 ! caused by gaps
1888 IF (i_t == 2) THEN
1889 bs_env%n_skip_sigma = bs_env%n_skip_sigma + 1
1890 END IF
1891 cycle
1892 END IF
1893
1894 ! 1. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
1895 ! 2. tensor operation M_Qνσ(iτ) = sum_P (νσ|P) W^MIC_QP(iτ)
1896 CALL compute_3c_and_contract_w(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_w, t_2c_w)
1897
1898 ! 3. Σ_λσ(iτ,k=0) = sum_νQ M_Qνσ(iτ) sum_µ (Qλ|µ) G^occ_νµ(i|τ|) for τ < 0
1899 ! (recall M_Qνσ(iτ) = M_Qνσ(-iτ) because W^MIC_PQ(iτ) = W^MIC_PQ(-iτ) )
1900 CALL contract_to_sigma(t_2c_gocc, t_3c_x_w, t_2c_sigma_neg_tau, i_atoms, j_atoms, &
1901 qs_env, bs_env, occ=.true., vir=.false., &
1902 can_skip=bs_env%skip_Sigma_occ(i_intval_idx, j_intval_idx))
1903
1904 ! Σ_λσ(iτ,k=0) = sum_νQ M_Qνσ(iτ) sum_µ (Qλ|µ) G^vir_νµ(i|τ|) for τ > 0
1905 CALL contract_to_sigma(t_2c_gvir, t_3c_x_w, t_2c_sigma_pos_tau, i_atoms, j_atoms, &
1906 qs_env, bs_env, occ=.false., vir=.true., &
1907 can_skip=bs_env%skip_Sigma_vir(i_intval_idx, j_intval_idx))
1908
1909 END DO ! j_atoms
1910 END DO ! i_atoms
1911
1912 ! 4. communicate data tensor t_2c_Sigma (which is local in the subgroup)
1913 ! to the global dbcsr matrix mat_Sigma_pos/neg_tau (which stores Σ for all iτ)
1914 CALL local_dbt_to_global_mat(t_2c_sigma_neg_tau, bs_env%mat_ao_ao_tensor%matrix, &
1915 mat_sigma_neg_tau(i_t, ispin)%matrix, bs_env%para_env)
1916 CALL local_dbt_to_global_mat(t_2c_sigma_pos_tau, bs_env%mat_ao_ao_tensor%matrix, &
1917 mat_sigma_pos_tau(i_t, ispin)%matrix, bs_env%para_env)
1918
1919 CALL write_matrix(mat_sigma_pos_tau(i_t, ispin)%matrix, read_write_index, &
1920 bs_env%Sigma_p_name, bs_env%fm_work_mo(1), qs_env)
1921 CALL write_matrix(mat_sigma_neg_tau(i_t, ispin)%matrix, read_write_index, &
1922 bs_env%Sigma_n_name, bs_env%fm_work_mo(1), qs_env)
1923
1924 IF (bs_env%unit_nr > 0) THEN
1925 WRITE (bs_env%unit_nr, '(T2,A,I10,A,I3,A,F10.1,A)') &
1926 Στ'Computed ^c(i,k=0) for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1927 ', Execution time', m_walltime() - t1, ' s'
1928 END IF
1929
1930 END DO ! ispin
1931
1932 END DO ! i_t
1933
1934 IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1935
1936 CALL fill_fm_sigma_c_gamma_time(fm_sigma_c_gamma_time, bs_env, &
1937 mat_sigma_pos_tau, mat_sigma_neg_tau)
1938
1939 CALL print_skipping(bs_env)
1940
1941 CALL destroy_mat_sigma_c(t_2c_gocc, t_2c_gvir, t_2c_w, t_2c_sigma_neg_tau, &
1942 t_2c_sigma_pos_tau, t_3c_x_w, fm_w_mic_time, &
1943 mat_sigma_neg_tau, mat_sigma_pos_tau)
1944
1945 CALL delete_unnecessary_files(bs_env)
1946
1947 CALL timestop(handle)
1948
1949 END SUBROUTINE get_sigma_c
1950
1951! **************************************************************************************************
1952!> \brief ...
1953!> \param bs_env ...
1954!> \param t_2c_Gocc ...
1955!> \param t_2c_Gvir ...
1956!> \param t_2c_W ...
1957!> \param t_2c_Sigma_neg_tau ...
1958!> \param t_2c_Sigma_pos_tau ...
1959!> \param t_3c_x_W ...
1960!> \param mat_Sigma_neg_tau ...
1961!> \param mat_Sigma_pos_tau ...
1962! **************************************************************************************************
1963 SUBROUTINE create_mat_for_sigma_c(bs_env, t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
1964 t_2c_Sigma_pos_tau, t_3c_x_W, &
1965 mat_Sigma_neg_tau, mat_Sigma_pos_tau)
1966
1967 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1968 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, t_2c_w, &
1969 t_2c_sigma_neg_tau, &
1970 t_2c_sigma_pos_tau, t_3c_x_w
1971 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_sigma_neg_tau, mat_sigma_pos_tau
1972
1973 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_mat_for_Sigma_c'
1974
1975 INTEGER :: handle, i_t, ispin
1976
1977 CALL timeset(routinen, handle)
1978
1979 CALL dbt_create(bs_env%t_G, t_2c_gocc)
1980 CALL dbt_create(bs_env%t_G, t_2c_gvir)
1981 CALL dbt_create(bs_env%t_W, t_2c_w)
1982 CALL dbt_create(bs_env%t_G, t_2c_sigma_neg_tau)
1983 CALL dbt_create(bs_env%t_G, t_2c_sigma_pos_tau)
1984 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_w)
1985
1986 NULLIFY (mat_sigma_neg_tau, mat_sigma_pos_tau)
1987 ALLOCATE (mat_sigma_neg_tau(bs_env%num_time_freq_points, bs_env%n_spin))
1988 ALLOCATE (mat_sigma_pos_tau(bs_env%num_time_freq_points, bs_env%n_spin))
1989
1990 DO ispin = 1, bs_env%n_spin
1991 DO i_t = 1, bs_env%num_time_freq_points
1992 ALLOCATE (mat_sigma_neg_tau(i_t, ispin)%matrix)
1993 ALLOCATE (mat_sigma_pos_tau(i_t, ispin)%matrix)
1994 CALL dbcsr_create(mat_sigma_neg_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix)
1995 CALL dbcsr_create(mat_sigma_pos_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix)
1996 END DO
1997 END DO
1998
1999 CALL timestop(handle)
2000
2001 END SUBROUTINE create_mat_for_sigma_c
2002
2003! **************************************************************************************************
2004!> \brief ...
2005!> \param qs_env ...
2006!> \param bs_env ...
2007!> \param i_atoms ...
2008!> \param j_atoms ...
2009!> \param t_3c_x_W ...
2010!> \param t_2c_W ...
2011! **************************************************************************************************
2012 SUBROUTINE compute_3c_and_contract_w(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_W, t_2c_W)
2013
2014 TYPE(qs_environment_type), POINTER :: qs_env
2015 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2016 INTEGER, DIMENSION(2) :: i_atoms, j_atoms
2017 TYPE(dbt_type) :: t_3c_x_w, t_2c_w
2018
2019 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_3c_and_contract_W'
2020
2021 INTEGER :: handle, ri_intval_idx
2022 INTEGER(KIND=int_8) :: flop
2023 INTEGER, DIMENSION(2) :: bounds_p, bounds_q, ri_atoms
2024 INTEGER, DIMENSION(2, 2) :: bounds_ao
2025 TYPE(dbt_type) :: t_3c_for_w, t_3c_x_w_tmp
2026
2027 CALL timeset(routinen, handle)
2028
2029 CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_w_tmp)
2030 CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_for_w)
2031
2032 ! final layout will be: M_Qνσ(iτ) = sum_P (P|νσ) W^MIC_QP(iτ)
2033 ! Bounds:
2034 ! "AO"
2035 ! -> ν (AO_1 in compute_3c_integrals) bounds from i_atoms and sparse in σ and P
2036 ! -> σ (AO_2 in compute_3c_integrals) sparse in ν and P
2037 ! Q bounds from j_atoms
2038 ! P bounds from inner loop indices and sparse in ν and σ
2039
2040 bounds_q(1:2) = [bs_env%i_RI_start_from_atom(j_atoms(1)), &
2041 bs_env%i_RI_end_from_atom(j_atoms(2))]
2042
2043 DO ri_intval_idx = 1, bs_env%n_intervals_inner_loop_atoms
2044 ri_atoms = bs_env%inner_loop_atom_intervals(1:2, ri_intval_idx)
2045
2046 CALL get_bounds_from_atoms(bounds_p, i_atoms, [1, bs_env%n_atom], &
2047 bs_env%min_RI_idx_from_AO_AO_atom, &
2048 bs_env%max_RI_idx_from_AO_AO_atom, &
2049 atoms_3=ri_atoms, &
2050 indices_3_start=bs_env%i_RI_start_from_atom, &
2051 indices_3_end=bs_env%i_RI_end_from_atom)
2052
2053 ! σ
2054 CALL get_bounds_from_atoms(bounds_ao(:, 2), ri_atoms, i_atoms, &
2055 bs_env%min_AO_idx_from_RI_AO_atom, &
2056 bs_env%max_AO_idx_from_RI_AO_atom)
2057 ! ν
2058 CALL get_bounds_from_atoms(bounds_ao(:, 1), ri_atoms, [1, bs_env%n_atom], &
2059 bs_env%min_AO_idx_from_RI_AO_atom, &
2060 bs_env%max_AO_idx_from_RI_AO_atom, &
2061 atoms_3=i_atoms, &
2062 indices_3_start=bs_env%i_ao_start_from_atom, &
2063 indices_3_end=bs_env%i_ao_end_from_atom)
2064
2065 IF (bounds_p(1) > bounds_p(2) .OR. bounds_ao(1, 2) > bounds_ao(2, 2)) THEN
2066 cycle
2067 END IF
2068
2069 ! 1. compute 3-center integrals (P|µν) ("|": truncated Coulomb operator)
2070 CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_w, &
2071 atoms_ao_1=i_atoms, atoms_ri=ri_atoms)
2072
2073 ! 2. tensor operation M_Qνσ(iτ) = sum_P W^MIC_QP(iτ) (P|νσ)
2074 CALL dbt_contract(alpha=1.0_dp, &
2075 tensor_1=t_2c_w, &
2076 tensor_2=t_3c_for_w, &
2077 beta=1.0_dp, &
2078 tensor_3=t_3c_x_w_tmp, &
2079 contract_1=[2], notcontract_1=[1], map_1=[1], &
2080 contract_2=[1], notcontract_2=[2, 3], map_2=[2, 3], &
2081 bounds_1=bounds_p, &
2082 bounds_2=bounds_q, &
2083 bounds_3=bounds_ao, &
2084 flop=flop, &
2085 move_data=.false., &
2086 filter_eps=bs_env%eps_filter, &
2087 unit_nr=bs_env%unit_nr_contract, &
2088 log_verbose=bs_env%print_contract_verbose)
2089
2090 END DO ! RI_atoms
2091
2092 ! 3. reorder tensor
2093 CALL dbt_copy(t_3c_x_w_tmp, t_3c_x_w, order=[1, 2, 3], move_data=.true.)
2094
2095 CALL dbt_destroy(t_3c_x_w_tmp)
2096 CALL dbt_destroy(t_3c_for_w)
2097
2098 CALL timestop(handle)
2099
2100 END SUBROUTINE compute_3c_and_contract_w
2101
2102! **************************************************************************************************
2103!> \brief ...
2104!> \param t_2c_G ...
2105!> \param t_3c_x_W ...
2106!> \param t_2c_Sigma ...
2107!> \param i_atoms ...
2108!> \param j_atoms ...
2109!> \param qs_env ...
2110!> \param bs_env ...
2111!> \param occ ...
2112!> \param vir ...
2113!> \param can_skip ...
2114! **************************************************************************************************
2115 SUBROUTINE contract_to_sigma(t_2c_G, t_3c_x_W, t_2c_Sigma, i_atoms, j_atoms, qs_env, bs_env, &
2116 occ, vir, can_skip)
2117 TYPE(dbt_type) :: t_2c_g, t_3c_x_w, t_2c_sigma
2118 INTEGER, DIMENSION(2) :: i_atoms, j_atoms
2119 TYPE(qs_environment_type), POINTER :: qs_env
2120 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2121 LOGICAL :: occ, vir
2122 LOGICAL, OPTIONAL :: can_skip
2123
2124 CHARACTER(LEN=*), PARAMETER :: routinen = 'contract_to_Sigma'
2125
2126 INTEGER :: handle, inner_loop_atoms_interval_index
2127 INTEGER(KIND=int_8) :: flop
2128 INTEGER, DIMENSION(2) :: bounds_lambda, bounds_mu, bounds_nu, &
2129 bounds_sigma, il_atoms
2130 INTEGER, DIMENSION(2, 2) :: bounds_comb
2131 REAL(kind=dp) :: sign_sigma
2132 TYPE(dbt_type) :: t_3c_for_g, t_3c_x_g, t_3c_x_g_2
2133
2134 CALL timeset(routinen, handle)
2135
2136 cpassert(occ .EQV. (.NOT. vir))
2137 IF (occ) sign_sigma = -1.0_dp
2138 IF (vir) sign_sigma = 1.0_dp
2139
2140 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_g)
2141 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_g)
2142 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_g_2)
2143
2144 ! Here, in the first step e.g., is computed: N_Qλν = sum_µ (Qλ|µ) G_νµ
2145 ! Afterwards e.g., is computed: Σ_λσ = sum_νQ M_Qνσ N_Qνλ (after reordering)
2146 ! Bounds:
2147 ! "comb" (combined index)
2148 ! -> Q bounds from j_atoms and sparse in λ
2149 ! -> λ (AO_1 in compute_3c_integrals) sparse in Q and µ
2150 ! µ (AO_2 in compute_3c_integrals) bounds from inner loop "IL" indices and sparse in Q and λ
2151 ! ν bounds from i_atoms
2152 ! σ sparse in ν
2153
2154 ! ν
2155 bounds_nu(1:2) = [bs_env%i_ao_start_from_atom(i_atoms(1)), &
2156 bs_env%i_ao_end_from_atom(i_atoms(2))]
2157
2158 DO inner_loop_atoms_interval_index = 1, bs_env%n_intervals_inner_loop_atoms
2159 il_atoms = bs_env%inner_loop_atom_intervals(1:2, inner_loop_atoms_interval_index)
2160
2161 ! µ
2162 CALL get_bounds_from_atoms(bounds_mu, j_atoms, [1, bs_env%n_atom], &
2163 bs_env%min_AO_idx_from_RI_AO_atom, &
2164 bs_env%max_AO_idx_from_RI_AO_atom, &
2165 atoms_3=il_atoms, &
2166 indices_3_start=bs_env%i_ao_start_from_atom, &
2167 indices_3_end=bs_env%i_ao_end_from_atom)
2168
2169 ! Q
2170 CALL get_bounds_from_atoms(bounds_comb(:, 1), il_atoms, [1, bs_env%n_atom], &
2171 bs_env%min_RI_idx_from_AO_AO_atom, &
2172 bs_env%max_RI_idx_from_AO_AO_atom, &
2173 atoms_3=j_atoms, &
2174 indices_3_start=bs_env%i_RI_start_from_atom, &
2175 indices_3_end=bs_env%i_RI_end_from_atom)
2176
2177 ! λ
2178 CALL get_bounds_from_atoms(bounds_comb(:, 2), j_atoms, il_atoms, &
2179 bs_env%min_AO_idx_from_RI_AO_atom, &
2180 bs_env%max_AO_idx_from_RI_AO_atom)
2181
2182 IF (bounds_mu(1) > bounds_mu(2) .OR. bounds_comb(1, 1) > bounds_comb(2, 1) .OR. &
2183 bounds_comb(1, 2) > bounds_comb(2, 2)) THEN
2184 cycle
2185 END IF
2186
2187 CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_g, &
2188 atoms_ri=j_atoms, atoms_ao_2=il_atoms)
2189
2190 CALL dbt_contract(alpha=1.0_dp, &
2191 tensor_1=t_2c_g, &
2192 tensor_2=t_3c_for_g, &
2193 beta=1.0_dp, &
2194 tensor_3=t_3c_x_g, &
2195 contract_1=[2], notcontract_1=[1], map_1=[3], &
2196 contract_2=[3], notcontract_2=[1, 2], map_2=[1, 2], &
2197 bounds_1=bounds_mu, &
2198 bounds_2=bounds_nu, &
2199 bounds_3=bounds_comb, &
2200 flop=flop, &
2201 move_data=.false., &
2202 filter_eps=bs_env%eps_filter, &
2203 unit_nr=bs_env%unit_nr_contract, &
2204 log_verbose=bs_env%print_contract_verbose)
2205 END DO ! IL_atoms
2206
2207 ! Reordering: N_Qλν -> N_Qνλ
2208 CALL dbt_copy(t_3c_x_g, t_3c_x_g_2, order=[1, 3, 2], move_data=.true.)
2209
2210 ! Here, the last contraction is done, e.g., Σ_λσ = sum_νQ M_Qνσ N_Qνλ
2211 ! Bounds as above, new "comb" with upper ingredients
2212 bounds_comb(1:2, 1) = [bs_env%i_RI_start_from_atom(j_atoms(1)), &
2213 bs_env%i_RI_end_from_atom(j_atoms(2))]
2214 bounds_comb(1:2, 2) = bounds_nu(1:2)
2215
2216 CALL get_bounds_from_atoms(bounds_lambda, j_atoms, [1, bs_env%n_atom], &
2217 bs_env%min_AO_idx_from_RI_AO_atom, &
2218 bs_env%max_AO_idx_from_RI_AO_atom)
2219 CALL get_bounds_from_atoms(bounds_sigma, [1, bs_env%n_atom], i_atoms, &
2220 bs_env%min_AO_idx_from_RI_AO_atom, &
2221 bs_env%max_AO_idx_from_RI_AO_atom)
2222
2223 IF (bounds_sigma(1) > bounds_sigma(2) .OR. bounds_lambda(1) > bounds_lambda(2)) THEN
2224 flop = 0_int_8
2225 ELSE
2226 CALL dbt_contract(alpha=sign_sigma, &
2227 tensor_1=t_3c_x_w, &
2228 tensor_2=t_3c_x_g_2, &
2229 beta=1.0_dp, &
2230 tensor_3=t_2c_sigma, &
2231 contract_1=[1, 2], notcontract_1=[3], map_1=[1], &
2232 contract_2=[1, 2], notcontract_2=[3], map_2=[2], &
2233 bounds_1=bounds_comb, &
2234 bounds_2=bounds_sigma, &
2235 bounds_3=bounds_lambda, &
2236 filter_eps=bs_env%eps_filter, move_data=.false., flop=flop, &
2237 unit_nr=bs_env%unit_nr_contract, &
2238 log_verbose=bs_env%print_contract_verbose)
2239 END IF
2240
2241 IF (PRESENT(can_skip)) THEN
2242 IF (flop == 0_int_8) can_skip = .true.
2243 END IF
2244
2245 CALL dbt_destroy(t_3c_for_g)
2246 CALL dbt_destroy(t_3c_x_g)
2247 CALL dbt_destroy(t_3c_x_g_2)
2248
2249 CALL timestop(handle)
2250
2251 END SUBROUTINE contract_to_sigma
2252
2253! **************************************************************************************************
2254!> \brief ...
2255!> \param fm_Sigma_c_Gamma_time ...
2256!> \param bs_env ...
2257!> \param mat_Sigma_pos_tau ...
2258!> \param mat_Sigma_neg_tau ...
2259! **************************************************************************************************
2260 SUBROUTINE fill_fm_sigma_c_gamma_time(fm_Sigma_c_Gamma_time, bs_env, &
2261 mat_Sigma_pos_tau, mat_Sigma_neg_tau)
2262
2263 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_sigma_c_gamma_time
2264 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2265 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_sigma_pos_tau, mat_sigma_neg_tau
2266
2267 CHARACTER(LEN=*), PARAMETER :: routinen = 'fill_fm_Sigma_c_Gamma_time'
2268
2269 INTEGER :: handle, i_t, ispin, pos_neg
2270
2271 CALL timeset(routinen, handle)
2272
2273 ALLOCATE (fm_sigma_c_gamma_time(bs_env%num_time_freq_points, 2, bs_env%n_spin))
2274 DO ispin = 1, bs_env%n_spin
2275 DO i_t = 1, bs_env%num_time_freq_points
2276 DO pos_neg = 1, 2
2277 CALL cp_fm_create(fm_sigma_c_gamma_time(i_t, pos_neg, ispin), &
2278 bs_env%fm_s_Gamma%matrix_struct)
2279 END DO
2280 CALL copy_dbcsr_to_fm(mat_sigma_pos_tau(i_t, ispin)%matrix, &
2281 fm_sigma_c_gamma_time(i_t, 1, ispin))
2282 CALL copy_dbcsr_to_fm(mat_sigma_neg_tau(i_t, ispin)%matrix, &
2283 fm_sigma_c_gamma_time(i_t, 2, ispin))
2284 END DO
2285 END DO
2286
2287 CALL timestop(handle)
2288
2289 END SUBROUTINE fill_fm_sigma_c_gamma_time
2290
2291! **************************************************************************************************
2292!> \brief ...
2293!> \param bs_env ...
2294! **************************************************************************************************
2295 SUBROUTINE print_skipping(bs_env)
2296
2297 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2298
2299 CHARACTER(LEN=*), PARAMETER :: routinen = 'print_skipping'
2300
2301 INTEGER :: handle, n_pairs
2302
2303 CALL timeset(routinen, handle)
2304
2305 n_pairs = bs_env%n_intervals_i*bs_env%n_intervals_j*bs_env%n_spin
2306
2307 CALL bs_env%para_env_tensor%sum(bs_env%n_skip_sigma)
2308 CALL bs_env%para_env_tensor%sum(bs_env%n_skip_chi)
2309 CALL bs_env%para_env_tensor%sum(n_pairs)
2310
2311 IF (bs_env%unit_nr > 0) THEN
2312 WRITE (bs_env%unit_nr, '(T2,A,T74,F7.1,A)') &
2313 Στ'Sparsity of ^c(i,k=0): Percentage of skipped atom pairs:', &
2314 REAL(100*bs_env%n_skip_sigma, kind=dp)/real(n_pairs, kind=dp), ' %'
2315 WRITE (bs_env%unit_nr, '(T2,A,T74,F7.1,A)') &
2316 χτ'Sparsity of (i,k=0): Percentage of skipped atom pairs:', &
2317 REAL(100*bs_env%n_skip_chi, kind=dp)/real(n_pairs, kind=dp), ' %'
2318 END IF
2319
2320 CALL timestop(handle)
2321
2322 END SUBROUTINE print_skipping
2323
2324! **************************************************************************************************
2325!> \brief ...
2326!> \param t_2c_Gocc ...
2327!> \param t_2c_Gvir ...
2328!> \param t_2c_W ...
2329!> \param t_2c_Sigma_neg_tau ...
2330!> \param t_2c_Sigma_pos_tau ...
2331!> \param t_3c_x_W ...
2332!> \param fm_W_MIC_time ...
2333!> \param mat_Sigma_neg_tau ...
2334!> \param mat_Sigma_pos_tau ...
2335! **************************************************************************************************
2336 SUBROUTINE destroy_mat_sigma_c(t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
2337 t_2c_Sigma_pos_tau, t_3c_x_W, fm_W_MIC_time, &
2338 mat_Sigma_neg_tau, mat_Sigma_pos_tau)
2339
2340 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, t_2c_w, &
2341 t_2c_sigma_neg_tau, &
2342 t_2c_sigma_pos_tau, t_3c_x_w
2343 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
2344 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_sigma_neg_tau, mat_sigma_pos_tau
2345
2346 CHARACTER(LEN=*), PARAMETER :: routinen = 'destroy_mat_Sigma_c'
2347
2348 INTEGER :: handle
2349
2350 CALL timeset(routinen, handle)
2351
2352 CALL dbt_destroy(t_2c_gocc)
2353 CALL dbt_destroy(t_2c_gvir)
2354 CALL dbt_destroy(t_2c_w)
2355 CALL dbt_destroy(t_2c_sigma_neg_tau)
2356 CALL dbt_destroy(t_2c_sigma_pos_tau)
2357 CALL dbt_destroy(t_3c_x_w)
2358 CALL cp_fm_release(fm_w_mic_time)
2359 CALL dbcsr_deallocate_matrix_set(mat_sigma_neg_tau)
2360 CALL dbcsr_deallocate_matrix_set(mat_sigma_pos_tau)
2361
2362 CALL timestop(handle)
2363
2364 END SUBROUTINE destroy_mat_sigma_c
2365
2366! **************************************************************************************************
2367!> \brief ...
2368!> \param bs_env ...
2369! **************************************************************************************************
2370 SUBROUTINE delete_unnecessary_files(bs_env)
2371 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2372
2373 CHARACTER(LEN=*), PARAMETER :: routinen = 'delete_unnecessary_files'
2374
2375 CHARACTER(LEN=default_path_length) :: f_chi, f_w_t, prefix
2376 INTEGER :: handle, i_t
2377
2378 CALL timeset(routinen, handle)
2379
2380 prefix = bs_env%prefix
2381
2382 DO i_t = 1, bs_env%num_time_freq_points
2383
2384 IF (i_t < 10) THEN
2385 WRITE (f_chi, '(3A,I1,A)') trim(prefix), bs_env%chi_name, "_00", i_t, ".matrix"
2386 WRITE (f_w_t, '(3A,I1,A)') trim(prefix), bs_env%W_time_name, "_00", i_t, ".matrix"
2387 ELSE IF (i_t < 100) THEN
2388 WRITE (f_chi, '(3A,I2,A)') trim(prefix), bs_env%chi_name, "_0", i_t, ".matrix"
2389 WRITE (f_w_t, '(3A,I2,A)') trim(prefix), bs_env%W_time_name, "_0", i_t, ".matrix"
2390 ELSE
2391 cpabort('Please implement more than 99 time/frequency points.')
2392 END IF
2393
2394 CALL safe_delete(f_chi, bs_env)
2395 CALL safe_delete(f_w_t, bs_env)
2396
2397 END DO
2398
2399 CALL timestop(handle)
2400
2401 END SUBROUTINE delete_unnecessary_files
2402
2403! **************************************************************************************************
2404!> \brief ...
2405!> \param filename ...
2406!> \param bs_env ...
2407! **************************************************************************************************
2408 SUBROUTINE safe_delete(filename, bs_env)
2409 CHARACTER(LEN=*) :: filename
2410 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2411
2412 CHARACTER(LEN=*), PARAMETER :: routinen = 'safe_delete'
2413
2414 INTEGER :: handle
2415 LOGICAL :: file_exists
2416
2417 CALL timeset(routinen, handle)
2418
2419 IF (bs_env%para_env%mepos == 0) THEN
2420
2421 INQUIRE (file=trim(filename), exist=file_exists)
2422 IF (file_exists) CALL mp_file_delete(trim(filename))
2423
2424 END IF
2425
2426 CALL timestop(handle)
2427
2428 END SUBROUTINE safe_delete
2429
2430! **************************************************************************************************
2431!> \brief ...
2432!> \param bs_env ...
2433!> \param qs_env ...
2434!> \param fm_Sigma_x_Gamma ...
2435!> \param fm_Sigma_c_Gamma_time ...
2436! **************************************************************************************************
2437 SUBROUTINE compute_qp_energies(bs_env, qs_env, fm_Sigma_x_Gamma, fm_Sigma_c_Gamma_time)
2438
2439 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2440 TYPE(qs_environment_type), POINTER :: qs_env
2441 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_sigma_x_gamma
2442 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_sigma_c_gamma_time
2443
2444 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_QP_energies'
2445
2446 INTEGER :: handle, ikp, ispin, j_t
2447 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: sigma_x_ikp_n, v_xc_ikp_n
2448 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: sigma_c_ikp_n_freq, sigma_c_ikp_n_time
2449 TYPE(cp_cfm_type) :: cfm_ks_ikp, cfm_mos_ikp, cfm_s_ikp, &
2450 cfm_sigma_x_ikp, cfm_work_ikp
2451
2452 CALL timeset(routinen, handle)
2453
2454 CALL cp_cfm_create(cfm_mos_ikp, bs_env%fm_s_Gamma%matrix_struct)
2455 CALL cp_cfm_create(cfm_work_ikp, bs_env%fm_s_Gamma%matrix_struct)
2456 ! JW TODO: fully distribute these arrays at given time; also eigenvalues in bs_env
2457 ALLOCATE (v_xc_ikp_n(bs_env%n_ao), sigma_x_ikp_n(bs_env%n_ao))
2458 ALLOCATE (sigma_c_ikp_n_time(bs_env%n_ao, bs_env%num_time_freq_points, 2))
2459 ALLOCATE (sigma_c_ikp_n_freq(bs_env%n_ao, bs_env%num_time_freq_points, 2))
2460
2461 DO ispin = 1, bs_env%n_spin
2462
2463 DO ikp = 1, bs_env%nkp_bs_and_DOS
2464
2465 ! 1. get H^KS_µν(k_i) from H^KS_µν(k=0)
2466 CALL cfm_ikp_from_fm_gamma(cfm_ks_ikp, bs_env%fm_ks_Gamma(ispin), &
2467 ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2468
2469 ! 2. get S_µν(k_i) from S_µν(k=0)
2470 CALL cfm_ikp_from_fm_gamma(cfm_s_ikp, bs_env%fm_s_Gamma, &
2471 ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2472
2473 ! 3. Diagonalize (Roothaan-Hall): H_KS(k_i)*C(k_i) = S(k_i)*C(k_i)*ϵ(k_i)
2474 CALL cp_cfm_geeig(cfm_ks_ikp, cfm_s_ikp, cfm_mos_ikp, &
2475 bs_env%eigenval_scf(:, ikp, ispin), cfm_work_ikp)
2476
2477 ! 4. V^xc_µν(k=0) -> V^xc_µν(k_i) -> V^xc_nn(k_i)
2478 CALL to_ikp_and_mo(v_xc_ikp_n, bs_env%fm_V_xc_Gamma(ispin), &
2479 ikp, qs_env, bs_env, cfm_mos_ikp)
2480
2481 ! 5. Σ^x_µν(k=0) -> Σ^x_µν(k_i) -> Σ^x_nn(k_i)
2482 CALL to_ikp_and_mo(sigma_x_ikp_n, fm_sigma_x_gamma(ispin), &
2483 ikp, qs_env, bs_env, cfm_mos_ikp)
2484
2485 ! 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|)
2486 DO j_t = 1, bs_env%num_time_freq_points
2487 CALL to_ikp_and_mo(sigma_c_ikp_n_time(:, j_t, 1), &
2488 fm_sigma_c_gamma_time(j_t, 1, ispin), &
2489 ikp, qs_env, bs_env, cfm_mos_ikp)
2490 CALL to_ikp_and_mo(sigma_c_ikp_n_time(:, j_t, 2), &
2491 fm_sigma_c_gamma_time(j_t, 2, ispin), &
2492 ikp, qs_env, bs_env, cfm_mos_ikp)
2493 END DO
2494
2495 ! 7. Σ^c_nn(k_i,iτ) -> Σ^c_nn(k_i,iω)
2496 CALL time_to_freq(bs_env, sigma_c_ikp_n_time, sigma_c_ikp_n_freq, ispin)
2497
2498 ! 8. Analytic continuation Σ^c_nn(k_i,iω) -> Σ^c_nn(k_i,ϵ) and
2499 ! ϵ_nk_i^GW = ϵ_nk_i^DFT + Σ^c_nn(k_i,ϵ) + Σ^x_nn(k_i) - v^xc_nn(k_i)
2500 CALL analyt_conti_and_print(bs_env, sigma_c_ikp_n_freq, sigma_x_ikp_n, v_xc_ikp_n, &
2501 bs_env%eigenval_scf(:, ikp, ispin), ikp, ispin)
2502
2503 END DO ! ikp_DOS
2504
2505 END DO ! ispin
2506
2507 CALL get_all_vbm_cbm_bandgaps(bs_env)
2508
2509 CALL cp_fm_release(fm_sigma_x_gamma)
2510 CALL cp_fm_release(fm_sigma_c_gamma_time)
2511 CALL cp_cfm_release(cfm_ks_ikp)
2512 CALL cp_cfm_release(cfm_s_ikp)
2513 CALL cp_cfm_release(cfm_mos_ikp)
2514 CALL cp_cfm_release(cfm_work_ikp)
2515 CALL cp_cfm_release(cfm_sigma_x_ikp)
2516
2517 CALL timestop(handle)
2518
2519 END SUBROUTINE compute_qp_energies
2520
2521! **************************************************************************************************
2522!> \brief ...
2523!> \param array_ikp_n ...
2524!> \param fm_Gamma ...
2525!> \param ikp ...
2526!> \param qs_env ...
2527!> \param bs_env ...
2528!> \param cfm_mos_ikp ...
2529! **************************************************************************************************
2530 SUBROUTINE to_ikp_and_mo(array_ikp_n, fm_Gamma, ikp, qs_env, bs_env, cfm_mos_ikp)
2531
2532 REAL(kind=dp), DIMENSION(:) :: array_ikp_n
2533 TYPE(cp_fm_type) :: fm_gamma
2534 INTEGER :: ikp
2535 TYPE(qs_environment_type), POINTER :: qs_env
2536 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2537 TYPE(cp_cfm_type) :: cfm_mos_ikp
2538
2539 CHARACTER(LEN=*), PARAMETER :: routinen = 'to_ikp_and_mo'
2540
2541 INTEGER :: handle
2542 TYPE(cp_fm_type) :: fm_ikp_mo_re
2543
2544 CALL timeset(routinen, handle)
2545
2546 CALL cp_fm_create(fm_ikp_mo_re, fm_gamma%matrix_struct)
2547
2548 CALL fm_gamma_ao_to_cfm_ikp_mo(fm_gamma, fm_ikp_mo_re, ikp, qs_env, bs_env, cfm_mos_ikp)
2549
2550 CALL cp_fm_get_diag(fm_ikp_mo_re, array_ikp_n)
2551
2552 CALL cp_fm_release(fm_ikp_mo_re)
2553
2554 CALL timestop(handle)
2555
2556 END SUBROUTINE to_ikp_and_mo
2557
2558! **************************************************************************************************
2559!> \brief ...
2560!> \param fm_Gamma ...
2561!> \param fm_ikp_mo_re ...
2562!> \param ikp ...
2563!> \param qs_env ...
2564!> \param bs_env ...
2565!> \param cfm_mos_ikp ...
2566! **************************************************************************************************
2567 SUBROUTINE fm_gamma_ao_to_cfm_ikp_mo(fm_Gamma, fm_ikp_mo_re, ikp, qs_env, bs_env, cfm_mos_ikp)
2568 TYPE(cp_fm_type) :: fm_gamma, fm_ikp_mo_re
2569 INTEGER :: ikp
2570 TYPE(qs_environment_type), POINTER :: qs_env
2571 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2572 TYPE(cp_cfm_type) :: cfm_mos_ikp
2573
2574 CHARACTER(LEN=*), PARAMETER :: routinen = 'fm_Gamma_ao_to_cfm_ikp_mo'
2575
2576 INTEGER :: handle, nmo
2577 TYPE(cp_cfm_type) :: cfm_ikp_ao, cfm_ikp_mo, cfm_tmp
2578
2579 CALL timeset(routinen, handle)
2580
2581 CALL cp_cfm_create(cfm_ikp_ao, fm_gamma%matrix_struct)
2582 CALL cp_cfm_create(cfm_ikp_mo, fm_gamma%matrix_struct)
2583 CALL cp_cfm_create(cfm_tmp, fm_gamma%matrix_struct)
2584
2585 ! get cfm_µν(k_i) from fm_µν(k=0)
2586 CALL cfm_ikp_from_fm_gamma(cfm_ikp_ao, fm_gamma, ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2587
2588 nmo = bs_env%n_ao
2589 CALL parallel_gemm('N', 'N', nmo, nmo, nmo, z_one, cfm_ikp_ao, cfm_mos_ikp, z_zero, cfm_tmp)
2590 CALL parallel_gemm('C', 'N', nmo, nmo, nmo, z_one, cfm_mos_ikp, cfm_tmp, z_zero, cfm_ikp_mo)
2591
2592 CALL cp_cfm_to_fm(cfm_ikp_mo, fm_ikp_mo_re)
2593
2594 CALL cp_cfm_release(cfm_ikp_mo)
2595 CALL cp_cfm_release(cfm_ikp_ao)
2596 CALL cp_cfm_release(cfm_tmp)
2597
2598 CALL timestop(handle)
2599
2600 END SUBROUTINE fm_gamma_ao_to_cfm_ikp_mo
2601
2602! **************************************************************************************************
2603!> \brief Computes bounds (AO or RI) for given atom intervals atoms_1 and atoms_2 from indices_min
2604!> and indices_max and returns them in bounds_out.
2605!> In case, atoms_3 and indices_3 are given, the bounds are computed as the intersection
2606!> \param bounds_out Bounds to be computed
2607!> \param atoms_1 First atom interval
2608!> \param atoms_2 Second atom interval
2609!> \param indices_min Minimum indices for each atom pair (typically from bs_env,
2610!> computed in get_i_j_atom_ranges in gw_utils.F, e.g. bs_env%min_RI_idx_from_AO_AO_atom)
2611!> \param indices_max Maximum indices for each atom pair (typically from bs_env,
2612!> computed in get_i_j_atom_ranges in gw_utils.F)
2613!> \param atoms_3 (Optional) Third atom interval for intersection
2614!> \param indices_3_start (Optional) Indices for third atom interval for intersection
2615!> \param indices_3_end (Optional) Indices for third atom interval for intersection
2616! **************************************************************************************************
2617 SUBROUTINE get_bounds_from_atoms(bounds_out, atoms_1, atoms_2, indices_min, indices_max, &
2618 atoms_3, indices_3_start, indices_3_end)
2619
2620 INTEGER, DIMENSION(2), INTENT(OUT) :: bounds_out
2621 INTEGER, DIMENSION(2), INTENT(IN) :: atoms_1, atoms_2
2622 INTEGER, DIMENSION(:, :) :: indices_min, indices_max
2623 INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: atoms_3
2624 INTEGER, DIMENSION(:), OPTIONAL :: indices_3_start, indices_3_end
2625
2626 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_bounds_from_atoms'
2627
2628 INTEGER :: handle, i_at, j_at
2629
2630 CALL timeset(routinen, handle)
2631 bounds_out(1) = huge(0)
2632 bounds_out(2) = -1
2633 !Loop over all atoms in the two intervals and find min/max indices
2634 DO i_at = atoms_1(1), atoms_1(2)
2635 DO j_at = atoms_2(1), atoms_2(2)
2636 bounds_out(1) = min(bounds_out(1), indices_min(i_at, j_at))
2637 bounds_out(2) = max(bounds_out(2), indices_max(i_at, j_at))
2638 END DO
2639 END DO
2640
2641 IF (PRESENT(atoms_3) .AND. PRESENT(indices_3_start) .AND. PRESENT(indices_3_end)) THEN
2642 bounds_out(1) = max(bounds_out(1), indices_3_start(atoms_3(1)))
2643 bounds_out(2) = min(bounds_out(2), indices_3_end(atoms_3(2)))
2644 END IF
2645
2646 CALL timestop(handle)
2647
2648 END SUBROUTINE get_bounds_from_atoms
2649
2650END 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:161
cell_types::pbc
Definition cell_types.F:103
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:56
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:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::graml2024
integer, save, public graml2024
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::get_cell
subroutine, public get_cell(cell, alpha, beta, gamma, deth, orthorhombic, abc, periodic, h, h_inv, symmetry_id, tag)
Get informations about a simulation cell.
Definition cell_types.F:210
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:1348
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:309
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:182
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:844
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:125
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:631
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:792
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_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:944
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1050
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:693
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, transposed)
...
Definition cp_dbcsr_api.F:971
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1012
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1142
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
cp_dbcsr_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:212
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:170
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:1127
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:564
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1038
cp_fm_types::cp_fm_write_unformatted
subroutine, public cp_fm_write_unformatted(fm, unit)
...
Definition cp_fm_types.F:2132
cp_fm_types::cp_fm_read_unformatted
subroutine, public cp_fm_read_unformatted(fm, unit)
...
Definition cp_fm_types.F:2363
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:534
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
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:15
gw_large_cell_gamma::compute_fm_chi_gamma_freq
subroutine, public compute_fm_chi_gamma_freq(bs_env, fm_chi_gamma_freq, j_w, mat_chi_gamma_tau)
...
Definition gw_large_cell_gamma.F:1332
gw_large_cell_gamma::delete_unnecessary_files
subroutine, public delete_unnecessary_files(bs_env)
...
Definition gw_large_cell_gamma.F:2371
gw_large_cell_gamma::fill_fm_sigma_c_gamma_time
subroutine, public fill_fm_sigma_c_gamma_time(fm_sigma_c_gamma_time, bs_env, mat_sigma_pos_tau, mat_sigma_neg_tau)
...
Definition gw_large_cell_gamma.F:2262
gw_large_cell_gamma::fm_write
subroutine, public fm_write(fm, matrix_index, matrix_name, qs_env)
...
Definition gw_large_cell_gamma.F:499
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:116
gw_large_cell_gamma::compute_qp_energies
subroutine, public compute_qp_energies(bs_env, qs_env, fm_sigma_x_gamma, fm_sigma_c_gamma_time)
...
Definition gw_large_cell_gamma.F:2438
gw_large_cell_gamma::multiply_fm_w_mic_time_with_minv_gamma
subroutine, public multiply_fm_w_mic_time_with_minv_gamma(bs_env, qs_env, fm_w_mic_time)
...
Definition gw_large_cell_gamma.F:1635
gw_large_cell_gamma::fm_read
subroutine, public fm_read(fm, bs_env, mat_name, idx)
...
Definition gw_large_cell_gamma.F:347
gw_large_cell_gamma::get_w_mic
subroutine, public get_w_mic(bs_env, qs_env, mat_chi_gamma_tau, fm_w_mic_time)
...
Definition gw_large_cell_gamma.F:795
gw_large_cell_gamma::write_matrix
subroutine, public write_matrix(matrix, matrix_index, matrix_name, fm, qs_env)
...
Definition gw_large_cell_gamma.F:469
gw_large_cell_gamma::g_occ_vir
subroutine, public g_occ_vir(bs_env, tau, fm_g_gamma, ispin, occ, vir)
...
Definition gw_large_cell_gamma.F:552
gw_large_cell_gamma::create_fm_w_mic_time
subroutine, public create_fm_w_mic_time(bs_env, fm_w_mic_time)
...
Definition gw_large_cell_gamma.F:1573
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:619
gw_large_cell_gamma::fourier_transform_w_to_t
subroutine, public fourier_transform_w_to_t(bs_env, fm_w_mic_time, fm_w_mic_freq_j, j_w)
...
Definition gw_large_cell_gamma.F:1599
gw_utils
Definition gw_utils.F:15
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:3235
gw_utils::de_init_bs_env
subroutine, public de_init_bs_env(bs_env)
...
Definition gw_utils.F:241
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:3299
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::rtp_method_bse
integer, parameter, public rtp_method_bse
Definition input_constants.F:982
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_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
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:141
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:3758
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:2456
post_scf_bandstructure_utils::get_all_vbm_cbm_bandgaps
subroutine, public get_all_vbm_cbm_bandgaps(bs_env)
...
Definition post_scf_bandstructure_utils.F:2960
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:2585
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:533
qs_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:2122
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:60
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:69
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:114
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:175
particle_types::particle_type
Definition particle_types.F:35
post_scf_bandstructure_types::post_scf_bandstructure_type
Definition post_scf_bandstructure_types.F:101
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177