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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, &
103 get_w_mic, compute_qp_energies
104
105CONTAINS
106
107! **************************************************************************************************
108!> \brief Perform GW band structure calculation
109!> \param qs_env ...
110!> \param bs_env ...
111!> \par History
112!> * 07.2023 created [Jan Wilhelm]
113! **************************************************************************************************
114 SUBROUTINE gw_calc_large_cell_gamma(qs_env, bs_env)
115 TYPE(qs_environment_type), POINTER :: qs_env
116 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
117
118 CHARACTER(LEN=*), PARAMETER :: routinen = 'gw_calc_large_cell_Gamma'
119
120 INTEGER :: handle
121 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_sigma_x_gamma, fm_w_mic_time
122 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_sigma_c_gamma_time
123
124 CALL timeset(routinen, handle)
125
126 CALL cite_reference(graml2024)
127
128 ! 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)
129 ! 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)
130 ! 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|)]
131 CALL get_mat_chi_gamma_tau(bs_env, qs_env, bs_env%mat_chi_Gamma_tau)
132
133 ! 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
134 CALL get_w_mic(bs_env, qs_env, bs_env%mat_chi_Gamma_tau, fm_w_mic_time)
135
136 ! 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>
137 ! Σ^x_λσ(k=0) = sum_νQ [sum_P (νσ|P) V^trunc_PQ] [sum_µ (λµ|Q) D_µν)]
138 CALL get_sigma_x(bs_env, qs_env, fm_sigma_x_gamma)
139
140 ! 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
141 ! 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
142 CALL get_sigma_c(bs_env, qs_env, fm_w_mic_time, fm_sigma_c_gamma_time)
143
144 ! 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)
145 CALL compute_qp_energies(bs_env, qs_env, fm_sigma_x_gamma, fm_sigma_c_gamma_time)
146
147 CALL de_init_bs_env(bs_env)
148
149 CALL timestop(handle)
150
151 END SUBROUTINE gw_calc_large_cell_gamma
152
153! **************************************************************************************************
154!> \brief ...
155!> \param bs_env ...
156!> \param qs_env ...
157!> \param mat_chi_Gamma_tau ...
158! **************************************************************************************************
159 SUBROUTINE get_mat_chi_gamma_tau(bs_env, qs_env, mat_chi_Gamma_tau)
160 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
161 TYPE(qs_environment_type), POINTER :: qs_env
162 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
163
164 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_mat_chi_Gamma_tau'
165
166 INTEGER :: handle, i_intval_idx, i_t, inner_loop_atoms_interval_index, ispin, j_intval_idx
167 INTEGER(KIND=int_8) :: flop
168 INTEGER, DIMENSION(2) :: bounds_p, bounds_q, i_atoms, il_atoms, &
169 j_atoms
170 INTEGER, DIMENSION(2, 2) :: bounds_comb
171 LOGICAL :: dist_too_long_i, dist_too_long_j
172 REAL(kind=dp) :: t1, tau
173 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, t_3c_for_gocc, &
174 t_3c_for_gvir, t_3c_x_gocc, &
175 t_3c_x_gocc_2, t_3c_x_gvir, &
176 t_3c_x_gvir_2
177
178 CALL timeset(routinen, handle)
179
180 DO i_t = 1, bs_env%num_time_freq_points
181
182 t1 = m_walltime()
183
184 IF (bs_env%read_chi(i_t)) THEN
185
186 CALL fm_read(bs_env%fm_RI_RI, bs_env, bs_env%chi_name, i_t)
187
188 CALL copy_fm_to_dbcsr(bs_env%fm_RI_RI, mat_chi_gamma_tau(i_t)%matrix, &
189 keep_sparsity=.false.)
190
191 IF (bs_env%unit_nr > 0) THEN
192 WRITE (bs_env%unit_nr, '(T2,A,I5,A,I3,A,F10.1,A)') &
193 χτ'Read (i,k=0) from file for time point ', i_t, ' /', &
194 bs_env%num_time_freq_points, &
195 ', Execution time', m_walltime() - t1, ' s'
196 END IF
197
198 cycle
199
200 END IF
201
202 IF (.NOT. bs_env%calc_chi(i_t)) cycle
203
204 CALL create_tensors_chi(t_2c_gocc, t_2c_gvir, t_3c_for_gocc, t_3c_for_gvir, &
205 t_3c_x_gocc, t_3c_x_gvir, t_3c_x_gocc_2, t_3c_x_gvir_2, bs_env)
206
207 ! 1. compute G^occ and G^vir
208 ! Background: G^σ(iτ) = G^occ,σ(iτ) * Θ(-τ) + G^vir,σ(iτ) * Θ(τ), σ ∈ {↑,↓}
209 ! 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)
210 ! 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)
211 tau = bs_env%imag_time_points(i_t)
212
213 DO ispin = 1, bs_env%n_spin
214 CALL g_occ_vir(bs_env, tau, bs_env%fm_Gocc, ispin, occ=.true., vir=.false.)
215 CALL g_occ_vir(bs_env, tau, bs_env%fm_Gvir, ispin, occ=.false., vir=.true.)
216
217 CALL fm_to_local_tensor(bs_env%fm_Gocc, bs_env%mat_ao_ao%matrix, &
218 bs_env%mat_ao_ao_tensor%matrix, t_2c_gocc, bs_env, &
219 bs_env%atoms_j_t_group)
220 CALL fm_to_local_tensor(bs_env%fm_Gvir, bs_env%mat_ao_ao%matrix, &
221 bs_env%mat_ao_ao_tensor%matrix, t_2c_gvir, bs_env, &
222 bs_env%atoms_i_t_group)
223
224 ! every group has its own range of i_atoms and j_atoms; only deal with a
225 ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
226 DO i_intval_idx = 1, bs_env%n_intervals_i
227 DO j_intval_idx = 1, bs_env%n_intervals_j
228 i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
229 j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
230
231 IF (bs_env%skip_chi(i_intval_idx, j_intval_idx)) THEN
232 ! Do that only after first timestep to avoid skips due to vanishing G
233 ! caused by gaps
234 IF (i_t == 2) THEN
235 bs_env%n_skip_chi = bs_env%n_skip_chi + 1
236 END IF
237 cycle
238 END IF
239
240 DO inner_loop_atoms_interval_index = 1, bs_env%n_intervals_inner_loop_atoms
241
242 il_atoms = bs_env%inner_loop_atom_intervals(1:2, inner_loop_atoms_interval_index)
243 ! Idea: Use sparsity in 3c integrals behind χ_PQ(iτ,k=0)
244 ! -> λ bounds from j_atoms -> sparse in IL_atoms through σ in
245 ! N_Qλν(iτ) = sum_σ (Qλ|σ) G^vir_νσ(i|τ|,k=0)
246 ! -> ν bounds from i_atoms -> sparse in IL_atoms through µ in
247 ! M_Pνλ(iτ) = sum_µ (Pν|µ) G^occ_λµ(i|τ|,k=0)
248 CALL check_dist(i_atoms, il_atoms, qs_env, bs_env, dist_too_long_i)
249 CALL check_dist(j_atoms, il_atoms, qs_env, bs_env, dist_too_long_j)
250 IF (.NOT. dist_too_long_i) THEN
251 ! 2. compute 3-center integrals (Pν|µ) ("|": truncated Coulomb operator)
252 CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_gocc, &
253 atoms_ao_1=i_atoms, atoms_ao_2=il_atoms)
254 ! 3. tensor operation M_Pνλ(iτ) = sum_µ (Pν|µ) G^occ_λµ(i|τ|,k=0)
255 CALL g_times_3c(t_3c_for_gocc, t_2c_gocc, t_3c_x_gocc, bs_env, &
256 j_atoms, i_atoms, il_atoms)
257 END IF
258 IF (.NOT. dist_too_long_j) THEN
259 ! 4. compute 3-center integrals (Qλ|σ) ("|": truncated Coulomb operator)
260 CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_gvir, &
261 atoms_ao_1=j_atoms, atoms_ao_2=il_atoms)
262 ! 5. tensor operation N_Qλν(iτ) = sum_σ (Qλ|σ) G^vir_νσ(i|τ|,k=0)
263 CALL g_times_3c(t_3c_for_gvir, t_2c_gvir, t_3c_x_gvir, bs_env, &
264 i_atoms, j_atoms, il_atoms)
265 END IF
266 END DO ! IL_atoms
267
268 ! 6. reorder tensors: M_Pνλ -> M_Pλν
269 CALL dbt_copy(t_3c_x_gocc, t_3c_x_gocc_2, move_data=.true., order=[1, 3, 2])
270 CALL dbt_copy(t_3c_x_gvir, t_3c_x_gvir_2, move_data=.true.)
271
272 ! 7. tensor operation χ_PQ(iτ,k=0) = sum_λν M_Pλν(iτ) N_Qλν(iτ),
273 ! Bounds:
274 ! "comb" (combined index)
275 ! -> λ bounds from j_atoms
276 ! -> ν bounds from i_atoms
277 ! P -> sparse in ν (see 3.)
278 ! Q -> sparse in λ (see 5.)
279 bounds_comb(1:2, 1) = [bs_env%i_ao_start_from_atom(j_atoms(1)), &
280 bs_env%i_ao_end_from_atom(j_atoms(2))]
281 bounds_comb(1:2, 2) = [bs_env%i_ao_start_from_atom(i_atoms(1)), &
282 bs_env%i_ao_end_from_atom(i_atoms(2))]
283
284 CALL get_bounds_from_atoms(bounds_p, i_atoms, [1, bs_env%n_atom], &
285 bs_env%min_RI_idx_from_AO_AO_atom, &
286 bs_env%max_RI_idx_from_AO_AO_atom)
287 CALL get_bounds_from_atoms(bounds_q, [1, bs_env%n_atom], j_atoms, &
288 bs_env%min_RI_idx_from_AO_AO_atom, &
289 bs_env%max_RI_idx_from_AO_AO_atom)
290
291 IF (bounds_q(1) > bounds_q(2) .OR. bounds_p(1) > bounds_p(2)) THEN
292 flop = 0_int_8
293 ELSE
294 CALL dbt_contract(alpha=bs_env%spin_degeneracy, &
295 tensor_1=t_3c_x_gocc_2, tensor_2=t_3c_x_gvir_2, &
296 beta=1.0_dp, tensor_3=bs_env%t_chi, &
297 contract_1=[2, 3], notcontract_1=[1], map_1=[1], &
298 contract_2=[2, 3], notcontract_2=[1], map_2=[2], &
299 bounds_1=bounds_comb, &
300 bounds_2=bounds_p, &
301 bounds_3=bounds_q, &
302 filter_eps=bs_env%eps_filter, move_data=.false., flop=flop, &
303 unit_nr=bs_env%unit_nr_contract, &
304 log_verbose=bs_env%print_contract_verbose)
305 END IF
306 IF (flop == 0_int_8) bs_env%skip_chi(i_intval_idx, j_intval_idx) = .true.
307
308 END DO ! j_atoms
309 END DO ! i_atoms
310 END DO ! ispin
311
312 ! 8. communicate data of χ_PQ(iτ,k=0) in tensor bs_env%t_chi (which local in the
313 ! subgroup) to the global dbcsr matrix mat_chi_Gamma_tau (which stores
314 ! χ_PQ(iτ,k=0) for all time points)
315 CALL local_dbt_to_global_mat(bs_env%t_chi, bs_env%mat_RI_RI_tensor%matrix, &
316 mat_chi_gamma_tau(i_t)%matrix, bs_env%para_env)
317
318 CALL write_matrix(mat_chi_gamma_tau(i_t)%matrix, i_t, bs_env%chi_name, &
319 bs_env%fm_RI_RI, qs_env)
320
321 CALL destroy_tensors_chi(t_2c_gocc, t_2c_gvir, t_3c_for_gocc, t_3c_for_gvir, &
322 t_3c_x_gocc, t_3c_x_gvir, t_3c_x_gocc_2, t_3c_x_gvir_2)
323
324 IF (bs_env%unit_nr > 0) THEN
325 WRITE (bs_env%unit_nr, '(T2,A,I13,A,I3,A,F10.1,A)') &
326 χτ'Computed (i,k=0) for time point', i_t, ' /', bs_env%num_time_freq_points, &
327 ', Execution time', m_walltime() - t1, ' s'
328 END IF
329
330 END DO ! i_t
331
332 IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
333
334 CALL timestop(handle)
335
336 END SUBROUTINE get_mat_chi_gamma_tau
337
338! **************************************************************************************************
339!> \brief ...
340!> \param fm ...
341!> \param bs_env ...
342!> \param mat_name ...
343!> \param idx ...
344! **************************************************************************************************
345 SUBROUTINE fm_read(fm, bs_env, mat_name, idx)
346 TYPE(cp_fm_type) :: fm
347 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
348 CHARACTER(LEN=*) :: mat_name
349 INTEGER :: idx
350
351 CHARACTER(LEN=*), PARAMETER :: routinen = 'fm_read'
352
353 CHARACTER(LEN=default_path_length) :: f_chi
354 INTEGER :: handle, unit_nr
355
356 CALL timeset(routinen, handle)
357
358 unit_nr = -1
359 IF (bs_env%para_env%is_source()) THEN
360
361 IF (idx < 10) THEN
362 WRITE (f_chi, '(3A,I1,A)') trim(bs_env%prefix), trim(mat_name), "_0", idx, ".matrix"
363 ELSE IF (idx < 100) THEN
364 WRITE (f_chi, '(3A,I2,A)') trim(bs_env%prefix), trim(mat_name), "_", idx, ".matrix"
365 ELSE
366 cpabort('Please implement more than 99 time/frequency points.')
367 END IF
368
369 CALL open_file(file_name=trim(f_chi), file_action="READ", file_form="UNFORMATTED", &
370 file_position="REWIND", file_status="OLD", unit_number=unit_nr)
371
372 END IF
373
374 CALL cp_fm_read_unformatted(fm, unit_nr)
375
376 IF (bs_env%para_env%is_source()) CALL close_file(unit_number=unit_nr)
377
378 CALL timestop(handle)
379
380 END SUBROUTINE fm_read
381
382! **************************************************************************************************
383!> \brief ...
384!> \param t_2c_Gocc ...
385!> \param t_2c_Gvir ...
386!> \param t_3c_for_Gocc ...
387!> \param t_3c_for_Gvir ...
388!> \param t_3c_x_Gocc ...
389!> \param t_3c_x_Gvir ...
390!> \param t_3c_x_Gocc_2 ...
391!> \param t_3c_x_Gvir_2 ...
392!> \param bs_env ...
393! **************************************************************************************************
394 SUBROUTINE create_tensors_chi(t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, t_3c_for_Gvir, &
395 t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2, bs_env)
396
397 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, t_3c_for_gocc, &
398 t_3c_for_gvir, t_3c_x_gocc, &
399 t_3c_x_gvir, t_3c_x_gocc_2, &
400 t_3c_x_gvir_2
401 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
402
403 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_tensors_chi'
404
405 INTEGER :: handle
406
407 CALL timeset(routinen, handle)
408
409 CALL dbt_create(bs_env%t_G, t_2c_gocc, name="Gocc 2c (AO|AO)")
410 CALL dbt_create(bs_env%t_G, t_2c_gvir, name="Gvir 2c (AO|AO)")
411 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_gocc, name="Gocc 3c (RI AO|AO)")
412 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_gvir, name="Gvir 3c (RI AO|AO)")
413 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_gocc, name="xGocc 3c (RI AO|AO)")
414 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_gvir, name="xGvir 3c (RI AO|AO)")
415 CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_gocc_2, name="x2Gocc 3c (RI AO|AO)")
416 CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_gvir_2, name="x2Gvir 3c (RI AO|AO)")
417
418 CALL timestop(handle)
419
420 END SUBROUTINE create_tensors_chi
421
422! **************************************************************************************************
423!> \brief ...
424!> \param t_2c_Gocc ...
425!> \param t_2c_Gvir ...
426!> \param t_3c_for_Gocc ...
427!> \param t_3c_for_Gvir ...
428!> \param t_3c_x_Gocc ...
429!> \param t_3c_x_Gvir ...
430!> \param t_3c_x_Gocc_2 ...
431!> \param t_3c_x_Gvir_2 ...
432! **************************************************************************************************
433 SUBROUTINE destroy_tensors_chi(t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, t_3c_for_Gvir, &
434 t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2)
435 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, t_3c_for_gocc, &
436 t_3c_for_gvir, t_3c_x_gocc, &
437 t_3c_x_gvir, t_3c_x_gocc_2, &
438 t_3c_x_gvir_2
439
440 CHARACTER(LEN=*), PARAMETER :: routinen = 'destroy_tensors_chi'
441
442 INTEGER :: handle
443
444 CALL timeset(routinen, handle)
445
446 CALL dbt_destroy(t_2c_gocc)
447 CALL dbt_destroy(t_2c_gvir)
448 CALL dbt_destroy(t_3c_for_gocc)
449 CALL dbt_destroy(t_3c_for_gvir)
450 CALL dbt_destroy(t_3c_x_gocc)
451 CALL dbt_destroy(t_3c_x_gvir)
452 CALL dbt_destroy(t_3c_x_gocc_2)
453 CALL dbt_destroy(t_3c_x_gvir_2)
454
455 CALL timestop(handle)
456
457 END SUBROUTINE destroy_tensors_chi
458
459! **************************************************************************************************
460!> \brief ...
461!> \param matrix ...
462!> \param matrix_index ...
463!> \param matrix_name ...
464!> \param fm ...
465!> \param qs_env ...
466! **************************************************************************************************
467 SUBROUTINE write_matrix(matrix, matrix_index, matrix_name, fm, qs_env)
468 TYPE(dbcsr_type) :: matrix
469 INTEGER :: matrix_index
470 CHARACTER(LEN=*) :: matrix_name
471 TYPE(cp_fm_type), INTENT(IN), POINTER :: fm
472 TYPE(qs_environment_type), POINTER :: qs_env
473
474 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_matrix'
475
476 INTEGER :: handle
477
478 CALL timeset(routinen, handle)
479
480 CALL cp_fm_set_all(fm, 0.0_dp)
481
482 CALL copy_dbcsr_to_fm(matrix, fm)
483
484 CALL fm_write(fm, matrix_index, matrix_name, qs_env)
485
486 CALL timestop(handle)
487
488 END SUBROUTINE write_matrix
489
490! **************************************************************************************************
491!> \brief ...
492!> \param fm ...
493!> \param matrix_index ...
494!> \param matrix_name ...
495!> \param qs_env ...
496! **************************************************************************************************
497 SUBROUTINE fm_write(fm, matrix_index, matrix_name, qs_env)
498 TYPE(cp_fm_type) :: fm
499 INTEGER :: matrix_index
500 CHARACTER(LEN=*) :: matrix_name
501 TYPE(qs_environment_type), POINTER :: qs_env
502
503 CHARACTER(LEN=*), PARAMETER :: key = 'PROPERTIES%BANDSTRUCTURE%GW%PRINT%RESTART', &
504 routinen = 'fm_write'
505
506 CHARACTER(LEN=default_path_length) :: filename
507 INTEGER :: handle, unit_nr
508 TYPE(cp_logger_type), POINTER :: logger
509 TYPE(section_vals_type), POINTER :: input
510
511 CALL timeset(routinen, handle)
512
513 CALL get_qs_env(qs_env, input=input)
514
515 logger => cp_get_default_logger()
516
517 IF (btest(cp_print_key_should_output(logger%iter_info, input, key), cp_p_file)) THEN
518
519 IF (matrix_index < 10) THEN
520 WRITE (filename, '(3A,I1)') "RESTART_", matrix_name, "_0", matrix_index
521 ELSE IF (matrix_index < 100) THEN
522 WRITE (filename, '(3A,I2)') "RESTART_", matrix_name, "_", matrix_index
523 ELSE
524 cpabort('Please implement more than 99 time/frequency points.')
525 END IF
526
527 unit_nr = cp_print_key_unit_nr(logger, input, key, extension=".matrix", &
528 file_form="UNFORMATTED", middle_name=trim(filename), &
529 file_position="REWIND", file_action="WRITE")
530
531 CALL cp_fm_write_unformatted(fm, unit_nr)
532 IF (unit_nr > 0) THEN
533 CALL close_file(unit_nr)
534 END IF
535 END IF
536
537 CALL timestop(handle)
538
539 END SUBROUTINE fm_write
540
541! **************************************************************************************************
542!> \brief ...
543!> \param bs_env ...
544!> \param tau ...
545!> \param fm_G_Gamma ...
546!> \param ispin ...
547!> \param occ ...
548!> \param vir ...
549! **************************************************************************************************
550 SUBROUTINE g_occ_vir(bs_env, tau, fm_G_Gamma, ispin, occ, vir)
551 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
552 REAL(kind=dp) :: tau
553 TYPE(cp_fm_type) :: fm_g_gamma
554 INTEGER :: ispin
555 LOGICAL :: occ, vir
556
557 CHARACTER(LEN=*), PARAMETER :: routinen = 'G_occ_vir'
558
559 INTEGER :: handle, homo, i_row_local, j_col, &
560 j_col_local, n_mo, ncol_local, &
561 nrow_local
562 INTEGER, DIMENSION(:), POINTER :: col_indices
563 REAL(kind=dp) :: tau_e
564
565 CALL timeset(routinen, handle)
566
567 cpassert(occ .NEQV. vir)
568
569 CALL cp_fm_get_info(matrix=bs_env%fm_work_mo(1), &
570 nrow_local=nrow_local, &
571 ncol_local=ncol_local, &
572 col_indices=col_indices)
573
574 n_mo = bs_env%n_ao
575 homo = bs_env%n_occ(ispin)
576
577 CALL cp_fm_to_fm(bs_env%fm_mo_coeff_Gamma(ispin), bs_env%fm_work_mo(1))
578
579 DO i_row_local = 1, nrow_local
580 DO j_col_local = 1, ncol_local
581
582 j_col = col_indices(j_col_local)
583
584 tau_e = abs(tau*0.5_dp*(bs_env%eigenval_scf_Gamma(j_col, ispin) - bs_env%e_fermi(ispin)))
585
586 IF (tau_e < bs_env%stabilize_exp) THEN
587 bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = &
588 bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local)*exp(-tau_e)
589 ELSE
590 bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = 0.0_dp
591 END IF
592
593 IF ((occ .AND. j_col > homo) .OR. (vir .AND. j_col <= homo)) THEN
594 bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = 0.0_dp
595 END IF
596
597 END DO
598 END DO
599
600 CALL parallel_gemm(transa="N", transb="T", m=n_mo, n=n_mo, k=n_mo, alpha=1.0_dp, &
601 matrix_a=bs_env%fm_work_mo(1), matrix_b=bs_env%fm_work_mo(1), &
602 beta=0.0_dp, matrix_c=fm_g_gamma)
603
604 CALL timestop(handle)
605
606 END SUBROUTINE g_occ_vir
607
608! **************************************************************************************************
609!> \brief ...
610!> \param qs_env ...
611!> \param bs_env ...
612!> \param t_3c ...
613!> \param atoms_AO_1 ...
614!> \param atoms_AO_2 ...
615!> \param atoms_RI ...
616! **************************************************************************************************
617 SUBROUTINE compute_3c_integrals(qs_env, bs_env, t_3c, atoms_AO_1, atoms_AO_2, atoms_RI)
618 TYPE(qs_environment_type), POINTER :: qs_env
619 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
620 TYPE(dbt_type) :: t_3c
621 INTEGER, DIMENSION(2), OPTIONAL :: atoms_ao_1, atoms_ao_2, atoms_ri
622
623 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_3c_integrals'
624
625 INTEGER :: handle
626 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_array
627
628 CALL timeset(routinen, handle)
629
630 ! free memory (not clear whether memory has been freed previously)
631 CALL dbt_clear(t_3c)
632
633 ALLOCATE (t_3c_array(1, 1))
634 CALL dbt_create(t_3c, t_3c_array(1, 1))
635
636 CALL build_3c_integrals(t_3c_array, &
637 bs_env%eps_filter, &
638 qs_env, &
639 bs_env%nl_3c, &
640 int_eps=bs_env%eps_filter, &
641 basis_i=bs_env%basis_set_RI, &
642 basis_j=bs_env%basis_set_AO, &
643 basis_k=bs_env%basis_set_AO, &
644 potential_parameter=bs_env%ri_metric, &
645 bounds_i=atoms_ri, &
646 bounds_j=atoms_ao_1, &
647 bounds_k=atoms_ao_2, &
648 desymmetrize=.false.)
649
650 CALL dbt_filter(t_3c_array(1, 1), bs_env%eps_filter)
651
652 CALL dbt_copy(t_3c_array(1, 1), t_3c, move_data=.true.)
653
654 CALL dbt_destroy(t_3c_array(1, 1))
655 DEALLOCATE (t_3c_array)
656
657 CALL timestop(handle)
658
659 END SUBROUTINE compute_3c_integrals
660
661! **************************************************************************************************
662!> \brief ...
663!> \param t_3c_for_G ...
664!> \param t_G ...
665!> \param t_M ...
666!> \param bs_env ...
667!> \param atoms_AO_1 ...
668!> \param atoms_AO_2 ...
669!> \param atoms_IL ...
670! **************************************************************************************************
671 SUBROUTINE g_times_3c(t_3c_for_G, t_G, t_M, bs_env, atoms_AO_1, atoms_AO_2, atoms_IL)
672 TYPE(dbt_type) :: t_3c_for_g, t_g, t_m
673 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
674 INTEGER, DIMENSION(2) :: atoms_ao_1, atoms_ao_2, atoms_il
675
676 CHARACTER(LEN=*), PARAMETER :: routinen = 'G_times_3c'
677
678 INTEGER :: handle
679 INTEGER(KIND=int_8) :: flop
680 INTEGER, DIMENSION(2) :: bounds_ao_1, bounds_il
681 INTEGER, DIMENSION(2, 2) :: bounds_comb
682
683 CALL timeset(routinen, handle)
684
685 ! Bounds reduce needed memory and therefore scaling behavior
686 ! Operations are of the form, e.g, M_Pνλ = sum_µ (Pν|µ) G_λµ
687 ! "comb" (combined index)
688 ! -> P sparse in ν and µ
689 ! -> λ bounds from j_atoms (via atoms_AO_1)
690 ! µ bounds from inner loop "IL" indices and sparse in P and ν
691 ! ν bounds from i_atoms (via atoms_AO_2) and sparse in P and µ
692
693 ! µ index
694 CALL get_bounds_from_atoms(bounds_il, [1, bs_env%n_atom], atoms_ao_2, &
695 bs_env%min_AO_idx_from_RI_AO_atom, &
696 bs_env%max_AO_idx_from_RI_AO_atom, &
697 atoms_3=atoms_il, &
698 indices_3_start=bs_env%i_ao_start_from_atom, &
699 indices_3_end=bs_env%i_ao_end_from_atom)
700
701 ! P index
702 CALL get_bounds_from_atoms(bounds_comb(:, 1), atoms_il, atoms_ao_2, &
703 bs_env%min_RI_idx_from_AO_AO_atom, &
704 bs_env%max_RI_idx_from_AO_AO_atom)
705
706 ! ν index
707 CALL get_bounds_from_atoms(bounds_comb(:, 2), [1, bs_env%n_atom], atoms_il, &
708 bs_env%min_AO_idx_from_RI_AO_atom, &
709 bs_env%max_AO_idx_from_RI_AO_atom, &
710 atoms_3=atoms_ao_2, &
711 indices_3_start=bs_env%i_ao_start_from_atom, &
712 indices_3_end=bs_env%i_ao_end_from_atom)
713
714 ! λ index
715 bounds_ao_1(1:2) = [bs_env%i_ao_start_from_atom(atoms_ao_1(1)), &
716 bs_env%i_ao_end_from_atom(atoms_ao_1(2))]
717
718 IF (bounds_il(1) > bounds_il(2) .OR. bounds_comb(1, 2) > bounds_comb(2, 2)) THEN
719 flop = 0_int_8
720 ELSE
721 CALL dbt_contract(alpha=1.0_dp, &
722 tensor_1=t_3c_for_g, &
723 tensor_2=t_g, &
724 beta=1.0_dp, &
725 tensor_3=t_m, &
726 contract_1=[3], notcontract_1=[1, 2], map_1=[1, 2], &
727 contract_2=[2], notcontract_2=[1], map_2=[3], &
728 bounds_1=bounds_il, &
729 bounds_2=bounds_comb, &
730 bounds_3=bounds_ao_1, &
731 flop=flop, &
732 filter_eps=bs_env%eps_filter, &
733 unit_nr=bs_env%unit_nr_contract, &
734 log_verbose=bs_env%print_contract_verbose)
735 END IF
736
737 CALL dbt_clear(t_3c_for_g)
738
739 CALL timestop(handle)
740
741 END SUBROUTINE g_times_3c
742
743! **************************************************************************************************
744!> \brief ...
745!> \param atoms_1 ...
746!> \param atoms_2 ...
747!> \param qs_env ...
748!> \param bs_env ...
749!> \param dist_too_long ...
750! **************************************************************************************************
751 SUBROUTINE check_dist(atoms_1, atoms_2, qs_env, bs_env, dist_too_long)
752 INTEGER, DIMENSION(2) :: atoms_1, atoms_2
753 TYPE(qs_environment_type), POINTER :: qs_env
754 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
755 LOGICAL :: dist_too_long
756
757 CHARACTER(LEN=*), PARAMETER :: routinen = 'check_dist'
758
759 INTEGER :: atom_1, atom_2, handle
760 REAL(dp) :: abs_rab, min_dist_ao_atoms
761 REAL(kind=dp), DIMENSION(3) :: rab
762 TYPE(cell_type), POINTER :: cell
763 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
764
765 CALL timeset(routinen, handle)
766
767 CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
768
769 min_dist_ao_atoms = huge(1.0_dp)
770 DO atom_1 = atoms_1(1), atoms_1(2)
771 DO atom_2 = atoms_2(1), atoms_2(2)
772 rab = pbc(particle_set(atom_1)%r(1:3), particle_set(atom_2)%r(1:3), cell)
773
774 abs_rab = sqrt(rab(1)**2 + rab(2)**2 + rab(3)**2)
775
776 min_dist_ao_atoms = min(min_dist_ao_atoms, abs_rab)
777 END DO
778 END DO
779
780 dist_too_long = (min_dist_ao_atoms > bs_env%max_dist_AO_atoms)
781
782 CALL timestop(handle)
783
784 END SUBROUTINE check_dist
785
786! **************************************************************************************************
787!> \brief ...
788!> \param bs_env ...
789!> \param qs_env ...
790!> \param mat_chi_Gamma_tau ...
791!> \param fm_W_MIC_time ...
792! **************************************************************************************************
793 SUBROUTINE get_w_mic(bs_env, qs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
794 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
795 TYPE(qs_environment_type), POINTER :: qs_env
796 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
797 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
798
799 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_W_MIC'
800
801 INTEGER :: handle
802
803 CALL timeset(routinen, handle)
804
805 IF (bs_env%all_W_exist) THEN
806 CALL read_w_mic_time(bs_env, mat_chi_gamma_tau, fm_w_mic_time)
807 ELSE
808 CALL compute_w_mic(bs_env, qs_env, mat_chi_gamma_tau, fm_w_mic_time)
809 END IF
810
811 CALL timestop(handle)
812
813 END SUBROUTINE get_w_mic
814
815! **************************************************************************************************
816!> \brief ...
817!> \param bs_env ...
818!> \param qs_env ...
819!> \param fm_V_kp ...
820!> \param ikp_batch ...
821! **************************************************************************************************
822 SUBROUTINE compute_v_k_by_lattice_sum(bs_env, qs_env, fm_V_kp, ikp_batch)
823 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
824 TYPE(qs_environment_type), POINTER :: qs_env
825 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_v_kp
826 INTEGER :: ikp_batch
827
828 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_V_k_by_lattice_sum'
829
830 INTEGER :: handle, ikp, ikp_end, ikp_start, &
831 nkp_chi_eps_w_batch, re_im
832 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
833 TYPE(cell_type), POINTER :: cell
834 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_v_kp
835 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
836 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
837
838 CALL timeset(routinen, handle)
839
840 nkp_chi_eps_w_batch = bs_env%nkp_chi_eps_W_batch
841
842 ikp_start = (ikp_batch - 1)*bs_env%nkp_chi_eps_W_batch + 1
843 ikp_end = min(ikp_batch*bs_env%nkp_chi_eps_W_batch, bs_env%kpoints_chi_eps_W%nkp)
844
845 NULLIFY (mat_v_kp)
846 ALLOCATE (mat_v_kp(ikp_start:ikp_end, 2))
847
848 DO re_im = 1, 2
849 DO ikp = ikp_start, ikp_end
850 NULLIFY (mat_v_kp(ikp, re_im)%matrix)
851 ALLOCATE (mat_v_kp(ikp, re_im)%matrix)
852 CALL dbcsr_create(mat_v_kp(ikp, re_im)%matrix, template=bs_env%mat_RI_RI%matrix)
853 CALL dbcsr_reserve_all_blocks(mat_v_kp(ikp, re_im)%matrix)
854 CALL dbcsr_set(mat_v_kp(ikp, re_im)%matrix, 0.0_dp)
855 END DO ! ikp
856 END DO ! re_im
857
858 CALL get_qs_env(qs_env=qs_env, &
859 particle_set=particle_set, &
860 cell=cell, &
861 qs_kind_set=qs_kind_set, &
862 atomic_kind_set=atomic_kind_set)
863
864 IF (ikp_end <= bs_env%nkp_chi_eps_W_orig) THEN
865
866 ! 1. 2c Coulomb integrals for the first "original" k-point grid
867 bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_orig
868
869 ELSE IF (ikp_start > bs_env%nkp_chi_eps_W_orig .AND. &
870 ikp_end <= bs_env%nkp_chi_eps_W_orig_plus_extra) THEN
871
872 ! 2. 2c Coulomb integrals for the second "extrapolation" k-point grid
873 bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_extra
874
875 ELSE
876
877 cpabort("Error with k-point parallelization.")
878
879 END IF
880
881 CALL build_2c_coulomb_matrix_kp(mat_v_kp, &
882 bs_env%kpoints_chi_eps_W, &
883 basis_type="RI_AUX", &
884 cell=cell, &
885 particle_set=particle_set, &
886 qs_kind_set=qs_kind_set, &
887 atomic_kind_set=atomic_kind_set, &
888 size_lattice_sum=bs_env%size_lattice_sum_V, &
889 operator_type=operator_coulomb, &
890 ikp_start=ikp_start, &
891 ikp_end=ikp_end)
892
893 bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_orig
894
895 ALLOCATE (fm_v_kp(ikp_start:ikp_end, 2))
896 DO re_im = 1, 2
897 DO ikp = ikp_start, ikp_end
898 CALL cp_fm_create(fm_v_kp(ikp, re_im), bs_env%fm_RI_RI%matrix_struct)
899 CALL copy_dbcsr_to_fm(mat_v_kp(ikp, re_im)%matrix, fm_v_kp(ikp, re_im))
900 CALL dbcsr_deallocate_matrix(mat_v_kp(ikp, re_im)%matrix)
901 END DO
902 END DO
903 DEALLOCATE (mat_v_kp)
904
905 CALL timestop(handle)
906
907 END SUBROUTINE compute_v_k_by_lattice_sum
908
909! **************************************************************************************************
910!> \brief ...
911!> \param bs_env ...
912!> \param qs_env ...
913!> \param fm_V_kp ...
914!> \param cfm_V_sqrt_ikp ...
915!> \param cfm_M_inv_V_sqrt_ikp ...
916!> \param ikp ...
917! **************************************************************************************************
918 SUBROUTINE compute_minvvsqrt_vsqrt(bs_env, qs_env, fm_V_kp, cfm_V_sqrt_ikp, &
919 cfm_M_inv_V_sqrt_ikp, ikp)
920 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
921 TYPE(qs_environment_type), POINTER :: qs_env
922 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_v_kp
923 TYPE(cp_cfm_type) :: cfm_v_sqrt_ikp, cfm_m_inv_v_sqrt_ikp
924 INTEGER :: ikp
925
926 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_MinvVsqrt_Vsqrt'
927
928 INTEGER :: handle, info, n_ri
929 TYPE(cp_cfm_type) :: cfm_m_inv_ikp, cfm_work
930 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_m_ikp
931
932 CALL timeset(routinen, handle)
933
934 n_ri = bs_env%n_RI
935
936 ! get here M(k) and write it to fm_M_ikp
937 CALL ri_2c_integral_mat(qs_env, fm_m_ikp, fm_v_kp(ikp, 1), &
938 n_ri, bs_env%ri_metric, do_kpoints=.true., &
939 kpoints=bs_env%kpoints_chi_eps_W, &
940 regularization_ri=bs_env%regularization_RI, ikp_ext=ikp, &
941 do_build_cell_index=(ikp == 1))
942
943 IF (ikp == 1) THEN
944 CALL cp_cfm_create(cfm_v_sqrt_ikp, fm_v_kp(ikp, 1)%matrix_struct)
945 CALL cp_cfm_create(cfm_m_inv_v_sqrt_ikp, fm_v_kp(ikp, 1)%matrix_struct)
946 END IF
947 CALL cp_cfm_create(cfm_m_inv_ikp, fm_v_kp(ikp, 1)%matrix_struct)
948
949 CALL cp_fm_to_cfm(fm_m_ikp(1, 1), fm_m_ikp(1, 2), cfm_m_inv_ikp)
950 CALL cp_fm_to_cfm(fm_v_kp(ikp, 1), fm_v_kp(ikp, 2), cfm_v_sqrt_ikp)
951
952 CALL cp_fm_release(fm_m_ikp)
953
954 CALL cp_cfm_create(cfm_work, fm_v_kp(ikp, 1)%matrix_struct)
955
956 ! M(k) -> M^-1(k)
957 CALL cp_cfm_to_cfm(cfm_m_inv_ikp, cfm_work)
958 CALL cp_cfm_cholesky_decompose(matrix=cfm_m_inv_ikp, n=n_ri, info_out=info)
959 IF (info == 0) THEN
960 ! successful Cholesky decomposition
961 CALL cp_cfm_cholesky_invert(cfm_m_inv_ikp)
962 ! symmetrize the result
963 CALL cp_cfm_uplo_to_full(cfm_m_inv_ikp)
964 ELSE
965 ! Cholesky decomposition not successful: use expensive diagonalization
966 CALL cp_cfm_power(cfm_work, threshold=bs_env%eps_eigval_mat_RI, exponent=-1.0_dp)
967 CALL cp_cfm_to_cfm(cfm_work, cfm_m_inv_ikp)
968 END IF
969
970 ! V(k) -> L(k) with L^H(k)*L(k) = V(k) [L(k) can be just considered to be V^0.5(k)]
971 CALL cp_cfm_to_cfm(cfm_v_sqrt_ikp, cfm_work)
972 CALL cp_cfm_cholesky_decompose(matrix=cfm_v_sqrt_ikp, n=n_ri, info_out=info)
973 IF (info == 0) THEN
974 ! successful Cholesky decomposition
975 CALL clean_lower_part(cfm_v_sqrt_ikp)
976 ELSE
977 ! Cholesky decomposition not successful: use expensive diagonalization
978 CALL cp_cfm_power(cfm_work, threshold=0.0_dp, exponent=0.5_dp)
979 CALL cp_cfm_to_cfm(cfm_work, cfm_v_sqrt_ikp)
980 END IF
981 CALL cp_cfm_release(cfm_work)
982
983 ! get M^-1(k)*V^0.5(k)
984 CALL parallel_gemm("N", "C", n_ri, n_ri, n_ri, z_one, cfm_m_inv_ikp, cfm_v_sqrt_ikp, &
985 z_zero, cfm_m_inv_v_sqrt_ikp)
986
987 CALL cp_cfm_release(cfm_m_inv_ikp)
988
989 CALL timestop(handle)
990
991 END SUBROUTINE compute_minvvsqrt_vsqrt
992
993! **************************************************************************************************
994!> \brief ...
995!> \param bs_env ...
996!> \param mat_chi_Gamma_tau ...
997!> \param fm_W_MIC_time ...
998! **************************************************************************************************
999 SUBROUTINE read_w_mic_time(bs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
1000 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1001 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
1002 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1003
1004 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_W_MIC_time'
1005
1006 INTEGER :: handle, i_t
1007 REAL(kind=dp) :: t1
1008
1009 CALL timeset(routinen, handle)
1010
1011 CALL dbcsr_deallocate_matrix_set(mat_chi_gamma_tau)
1012 CALL create_fm_w_mic_time(bs_env, fm_w_mic_time)
1013
1014 DO i_t = 1, bs_env%num_time_freq_points
1015
1016 t1 = m_walltime()
1017
1018 CALL fm_read(fm_w_mic_time(i_t), bs_env, bs_env%W_time_name, i_t)
1019
1020 IF (bs_env%unit_nr > 0) THEN
1021 WRITE (bs_env%unit_nr, '(T2,A,I5,A,I3,A,F10.1,A)') &
1022 τ'Read W^MIC(i) from file for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1023 ', Execution time', m_walltime() - t1, ' s'
1024 END IF
1025
1026 END DO
1027
1028 IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1029
1030 ! Marek : Reading of the W(w=0) potential for RTP
1031 ! TODO : is the condition bs_env%all_W_exist sufficient for reading?
1032 IF (bs_env%rtp_method == rtp_method_bse) THEN
1033 CALL cp_fm_create(bs_env%fm_W_MIC_freq_zero, bs_env%fm_W_MIC_freq%matrix_struct)
1034 t1 = m_walltime()
1035 CALL fm_read(bs_env%fm_W_MIC_freq_zero, bs_env, "W_freq_rtp", 0)
1036 IF (bs_env%unit_nr > 0) THEN
1037 WRITE (bs_env%unit_nr, '(T2,A,I3,A,I3,A,F10.1,A)') &
1038 'Read W^MIC(f=0) from file for freq. point ', 1, ' /', 1, &
1039 ', Execution time', m_walltime() - t1, ' s'
1040 END IF
1041 END IF
1042
1043 CALL timestop(handle)
1044
1045 END SUBROUTINE read_w_mic_time
1046
1047! **************************************************************************************************
1048!> \brief ...
1049!> \param bs_env ...
1050!> \param qs_env ...
1051!> \param mat_chi_Gamma_tau ...
1052!> \param fm_W_MIC_time ...
1053! **************************************************************************************************
1054 SUBROUTINE compute_w_mic(bs_env, qs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
1055 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1056 TYPE(qs_environment_type), POINTER :: qs_env
1057 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
1058 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1059
1060 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_W_MIC'
1061
1062 INTEGER :: handle, i_t, ikp, ikp_batch, &
1063 ikp_in_batch, j_w
1064 REAL(kind=dp) :: t1
1065 TYPE(cp_cfm_type) :: cfm_m_inv_v_sqrt_ikp, cfm_v_sqrt_ikp
1066 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_v_kp
1067
1068 CALL timeset(routinen, handle)
1069
1070 CALL create_fm_w_mic_time(bs_env, fm_w_mic_time)
1071
1072 DO ikp_batch = 1, bs_env%num_chi_eps_W_batches
1073
1074 t1 = m_walltime()
1075
1076 ! Compute V_PQ(k) = sum_R e^(ikR) <phi_P, cell 0 | 1/r | phi_Q, cell R>
1077 CALL compute_v_k_by_lattice_sum(bs_env, qs_env, fm_v_kp, ikp_batch)
1078
1079 DO ikp_in_batch = 1, bs_env%nkp_chi_eps_W_batch
1080
1081 ikp = (ikp_batch - 1)*bs_env%nkp_chi_eps_W_batch + ikp_in_batch
1082
1083 IF (ikp > bs_env%nkp_chi_eps_W_orig_plus_extra) cycle
1084
1085 CALL compute_minvvsqrt_vsqrt(bs_env, qs_env, fm_v_kp, &
1086 cfm_v_sqrt_ikp, cfm_m_inv_v_sqrt_ikp, ikp)
1087
1088 CALL bs_env%para_env%sync()
1089 CALL cp_fm_release(fm_v_kp(ikp, 1))
1090 CALL cp_fm_release(fm_v_kp(ikp, 2))
1091
1092 DO j_w = 1, bs_env%num_time_freq_points
1093
1094 ! check if we need this (ikp, ω_j) combination for approximate k-point extrapolation
1095 IF (bs_env%approx_kp_extrapol .AND. j_w > 1 .AND. &
1096 ikp > bs_env%nkp_chi_eps_W_orig) cycle
1097
1098 CALL compute_fm_w_mic_freq_j(bs_env, qs_env, bs_env%fm_W_MIC_freq, j_w, ikp, &
1099 mat_chi_gamma_tau, cfm_m_inv_v_sqrt_ikp, &
1100 cfm_v_sqrt_ikp)
1101
1102 ! Fourier trafo from W_PQ^MIC(iω_j) to W_PQ^MIC(iτ)
1103 CALL fourier_transform_w_to_t(bs_env, fm_w_mic_time, bs_env%fm_W_MIC_freq, j_w)
1104
1105 END DO ! ω_j
1106
1107 END DO ! ikp_in_batch
1108
1109 DEALLOCATE (fm_v_kp)
1110
1111 IF (bs_env%unit_nr > 0) THEN
1112 WRITE (bs_env%unit_nr, '(T2,A,I12,A,I3,A,F10.1,A)') &
1113 τ'Computed W(i,k) for k-point batch', &
1114 ikp_batch, ' /', bs_env%num_chi_eps_W_batches, &
1115 ', Execution time', m_walltime() - t1, ' s'
1116 END IF
1117
1118 END DO ! ikp_batch
1119
1120 IF (bs_env%approx_kp_extrapol) THEN
1121 CALL apply_extrapol_factor(bs_env, fm_w_mic_time)
1122 END IF
1123
1124 ! M^-1(k=0)*W^MIC(iτ)*M^-1(k=0)
1125 CALL multiply_fm_w_mic_time_with_minv_gamma(bs_env, qs_env, fm_w_mic_time)
1126
1127 DO i_t = 1, bs_env%num_time_freq_points
1128 CALL fm_write(fm_w_mic_time(i_t), i_t, bs_env%W_time_name, qs_env)
1129 END DO
1130
1131 CALL cp_cfm_release(cfm_m_inv_v_sqrt_ikp)
1132 CALL cp_cfm_release(cfm_v_sqrt_ikp)
1133 CALL dbcsr_deallocate_matrix_set(mat_chi_gamma_tau)
1134
1135 ! Marek : Fourier transform W^MIC(itau) back to get it at a specific im.frequency point - iomega = 0
1136 IF (bs_env%rtp_method == rtp_method_bse) THEN
1137 t1 = m_walltime()
1138 CALL cp_fm_create(bs_env%fm_W_MIC_freq_zero, bs_env%fm_W_MIC_freq%matrix_struct)
1139 ! Set to zero
1140 CALL cp_fm_set_all(bs_env%fm_W_MIC_freq_zero, 0.0_dp)
1141 ! Sum over all times
1142 DO i_t = 1, bs_env%num_time_freq_points
1143 ! Add the relevant structure with correct weight
1144 CALL cp_fm_scale_and_add(1.0_dp, bs_env%fm_W_MIC_freq_zero, &
1145 bs_env%imag_time_weights_freq_zero(i_t), fm_w_mic_time(i_t))
1146 END DO
1147 ! Done, save to file
1148 CALL fm_write(bs_env%fm_W_MIC_freq_zero, 0, "W_freq_rtp", qs_env)
1149 ! Report calculation
1150 IF (bs_env%unit_nr > 0) THEN
1151 WRITE (bs_env%unit_nr, '(T2,A,I11,A,I3,A,F10.1,A)') &
1152 'Computed W(f=0,k) for k-point batch', &
1153 1, ' /', 1, &
1154 ', Execution time', m_walltime() - t1, ' s'
1155 END IF
1156 END IF
1157
1158 IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1159
1160 CALL timestop(handle)
1161
1162 END SUBROUTINE compute_w_mic
1163
1164! **************************************************************************************************
1165!> \brief ...
1166!> \param bs_env ...
1167!> \param qs_env ...
1168!> \param fm_W_MIC_freq_j ...
1169!> \param j_w ...
1170!> \param ikp ...
1171!> \param mat_chi_Gamma_tau ...
1172!> \param cfm_M_inv_V_sqrt_ikp ...
1173!> \param cfm_V_sqrt_ikp ...
1174! **************************************************************************************************
1175 SUBROUTINE compute_fm_w_mic_freq_j(bs_env, qs_env, fm_W_MIC_freq_j, j_w, ikp, mat_chi_Gamma_tau, &
1176 cfm_M_inv_V_sqrt_ikp, cfm_V_sqrt_ikp)
1177 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1178 TYPE(qs_environment_type), POINTER :: qs_env
1179 TYPE(cp_fm_type) :: fm_w_mic_freq_j
1180 INTEGER :: j_w, ikp
1181 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
1182 TYPE(cp_cfm_type) :: cfm_m_inv_v_sqrt_ikp, cfm_v_sqrt_ikp
1183
1184 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_fm_W_MIC_freq_j'
1185
1186 INTEGER :: handle
1187 TYPE(cp_cfm_type) :: cfm_chi_ikp_freq_j, cfm_w_ikp_freq_j
1188
1189 CALL timeset(routinen, handle)
1190
1191 ! 1. Fourier transformation of χ_PQ(iτ,k=0) to χ_PQ(iω_j,k=0)
1192 CALL compute_fm_chi_gamma_freq(bs_env, bs_env%fm_chi_Gamma_freq, j_w, mat_chi_gamma_tau)
1193
1194 CALL cp_fm_set_all(fm_w_mic_freq_j, 0.0_dp)
1195
1196 ! 2. Get χ_PQ(iω_j,k_i) from χ_PQ(iω_j,k=0) using the minimum image convention
1197 CALL cfm_ikp_from_fm_gamma(cfm_chi_ikp_freq_j, bs_env%fm_chi_Gamma_freq, &
1198 ikp, qs_env, bs_env%kpoints_chi_eps_W, "RI_AUX")
1199
1200 ! 3. Remove all negative eigenvalues from χ_PQ(iω_j,k_i)
1201 CALL cp_cfm_power(cfm_chi_ikp_freq_j, threshold=0.0_dp, exponent=1.0_dp)
1202
1203 ! 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)
1204 ! W(iω_j,k_i) = V^0.5(k_i)*(ε^-1(iω_j,k_i)-Id)*V^0.5(k_i)
1205 CALL compute_cfm_w_ikp_freq_j(bs_env, cfm_chi_ikp_freq_j, cfm_v_sqrt_ikp, &
1206 cfm_m_inv_v_sqrt_ikp, cfm_w_ikp_freq_j)
1207
1208 ! 5. k-point integration W_PQ(iω_j, k_i) to W_PQ^MIC(iω_j)
1209 SELECT CASE (bs_env%approx_kp_extrapol)
1210 CASE (.false.)
1211 ! default: standard k-point extrapolation
1212 CALL mic_contribution_from_ikp(bs_env, qs_env, fm_w_mic_freq_j, cfm_w_ikp_freq_j, ikp, &
1213 bs_env%kpoints_chi_eps_W, "RI_AUX")
1214 CASE (.true.)
1215 ! for approximate kpoint extrapolation: get W_PQ^MIC(iω_1) with and without k-point
1216 ! extrapolation to compute the extrapolation factor f_PQ for every PQ-matrix element,
1217 ! f_PQ = (W_PQ^MIC(iω_1) with extrapolation) / (W_PQ^MIC(iω_1) without extrapolation)
1218
1219 ! for ω_1, we compute the k-point extrapolated result using all k-points
1220 IF (j_w == 1) THEN
1221
1222 ! k-point extrapolated
1223 CALL mic_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_extra, &
1224 cfm_w_ikp_freq_j, ikp, bs_env%kpoints_chi_eps_W, &
1225 "RI_AUX")
1226 ! non-kpoint extrapolated
1227 IF (ikp <= bs_env%nkp_chi_eps_W_orig) THEN
1228 CALL mic_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_no_extra, &
1229 cfm_w_ikp_freq_j, ikp, bs_env%kpoints_chi_eps_W, &
1230 "RI_AUX", wkp_ext=bs_env%wkp_orig)
1231 END IF
1232
1233 END IF
1234
1235 ! for all ω_j, we need to compute W^MIC without k-point extrpolation
1236 IF (ikp <= bs_env%nkp_chi_eps_W_orig) THEN
1237 CALL mic_contribution_from_ikp(bs_env, qs_env, fm_w_mic_freq_j, cfm_w_ikp_freq_j, &
1238 ikp, bs_env%kpoints_chi_eps_W, "RI_AUX", &
1239 wkp_ext=bs_env%wkp_orig)
1240 END IF
1241 END SELECT
1242
1243 CALL cp_cfm_release(cfm_w_ikp_freq_j)
1244
1245 CALL timestop(handle)
1246
1247 END SUBROUTINE compute_fm_w_mic_freq_j
1248
1249! **************************************************************************************************
1250!> \brief ...
1251!> \param cfm_mat ...
1252! **************************************************************************************************
1253 SUBROUTINE clean_lower_part(cfm_mat)
1254 TYPE(cp_cfm_type) :: cfm_mat
1255
1256 CHARACTER(LEN=*), PARAMETER :: routinen = 'clean_lower_part'
1257
1258 INTEGER :: handle, i_row, j_col, j_global, &
1259 ncol_local, nrow_local
1260 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1261
1262 CALL timeset(routinen, handle)
1263
1264 CALL cp_cfm_get_info(matrix=cfm_mat, &
1265 nrow_local=nrow_local, ncol_local=ncol_local, &
1266 row_indices=row_indices, col_indices=col_indices)
1267
1268 DO j_col = 1, ncol_local
1269 j_global = col_indices(j_col)
1270 DO i_row = 1, nrow_local
1271 IF (j_global < row_indices(i_row)) cfm_mat%local_data(i_row, j_col) = z_zero
1272 END DO
1273 END DO
1274
1275 CALL timestop(handle)
1276
1277 END SUBROUTINE clean_lower_part
1278
1279! **************************************************************************************************
1280!> \brief ...
1281!> \param bs_env ...
1282!> \param fm_W_MIC_time ...
1283! **************************************************************************************************
1284 SUBROUTINE apply_extrapol_factor(bs_env, fm_W_MIC_time)
1285 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1286 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1287
1288 CHARACTER(LEN=*), PARAMETER :: routinen = 'apply_extrapol_factor'
1289
1290 INTEGER :: handle, i, i_t, j, ncol_local, nrow_local
1291 REAL(kind=dp) :: extrapol_factor, w_extra_1, w_no_extra_1
1292
1293 CALL timeset(routinen, handle)
1294
1295 CALL cp_fm_get_info(matrix=fm_w_mic_time(1), nrow_local=nrow_local, ncol_local=ncol_local)
1296
1297 DO i_t = 1, bs_env%num_time_freq_points
1298 DO j = 1, ncol_local
1299 DO i = 1, nrow_local
1300
1301 w_extra_1 = bs_env%fm_W_MIC_freq_1_extra%local_data(i, j)
1302 w_no_extra_1 = bs_env%fm_W_MIC_freq_1_no_extra%local_data(i, j)
1303
1304 IF (abs(w_no_extra_1) > 1.0e-13) THEN
1305 extrapol_factor = abs(w_extra_1/w_no_extra_1)
1306 ELSE
1307 extrapol_factor = 1.0_dp
1308 END IF
1309
1310 ! reset extrapolation factor if it is very large
1311 IF (extrapol_factor > 10.0_dp) extrapol_factor = 1.0_dp
1312
1313 fm_w_mic_time(i_t)%local_data(i, j) = fm_w_mic_time(i_t)%local_data(i, j) &
1314 *extrapol_factor
1315 END DO
1316 END DO
1317 END DO
1318
1319 CALL timestop(handle)
1320
1321 END SUBROUTINE apply_extrapol_factor
1322
1323! **************************************************************************************************
1324!> \brief ...
1325!> \param bs_env ...
1326!> \param fm_chi_Gamma_freq ...
1327!> \param j_w ...
1328!> \param mat_chi_Gamma_tau ...
1329! **************************************************************************************************
1330 SUBROUTINE compute_fm_chi_gamma_freq(bs_env, fm_chi_Gamma_freq, j_w, mat_chi_Gamma_tau)
1331 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1332 TYPE(cp_fm_type) :: fm_chi_gamma_freq
1333 INTEGER :: j_w
1334 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_gamma_tau
1335
1336 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_fm_chi_Gamma_freq'
1337
1338 INTEGER :: handle, i_t
1339 REAL(kind=dp) :: freq_j, time_i, weight_ij
1340
1341 CALL timeset(routinen, handle)
1342
1343 CALL dbcsr_set(bs_env%mat_RI_RI%matrix, 0.0_dp)
1344
1345 freq_j = bs_env%imag_freq_points(j_w)
1346
1347 DO i_t = 1, bs_env%num_time_freq_points
1348
1349 time_i = bs_env%imag_time_points(i_t)
1350 weight_ij = bs_env%weights_cos_t_to_w(j_w, i_t)
1351
1352 ! actual Fourier transform
1353 CALL dbcsr_add(bs_env%mat_RI_RI%matrix, mat_chi_gamma_tau(i_t)%matrix, &
1354 1.0_dp, cos(time_i*freq_j)*weight_ij)
1355
1356 END DO
1357
1358 CALL copy_dbcsr_to_fm(bs_env%mat_RI_RI%matrix, fm_chi_gamma_freq)
1359
1360 CALL timestop(handle)
1361
1362 END SUBROUTINE compute_fm_chi_gamma_freq
1363
1364! **************************************************************************************************
1365!> \brief ...
1366!> \param mat_ikp_re ...
1367!> \param mat_ikp_im ...
1368!> \param mat_Gamma ...
1369!> \param kpoints ...
1370!> \param ikp ...
1371!> \param qs_env ...
1372! **************************************************************************************************
1373 SUBROUTINE mat_ikp_from_mat_gamma(mat_ikp_re, mat_ikp_im, mat_Gamma, kpoints, ikp, qs_env)
1374 TYPE(dbcsr_type) :: mat_ikp_re, mat_ikp_im, mat_gamma
1375 TYPE(kpoint_type), POINTER :: kpoints
1376 INTEGER :: ikp
1377 TYPE(qs_environment_type), POINTER :: qs_env
1378
1379 CHARACTER(LEN=*), PARAMETER :: routinen = 'mat_ikp_from_mat_Gamma'
1380
1381 INTEGER :: col, handle, i_cell, j_cell, num_cells, &
1382 row
1383 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
1384 LOGICAL :: f, i_cell_is_the_minimum_image_cell
1385 REAL(kind=dp) :: abs_rab_cell_i, abs_rab_cell_j, arg
1386 REAL(kind=dp), DIMENSION(3) :: cell_vector, cell_vector_j, rab_cell_i, &
1387 rab_cell_j
1388 REAL(kind=dp), DIMENSION(3, 3) :: hmat
1389 REAL(kind=dp), DIMENSION(:, :), POINTER :: block_im, block_re, data_block
1390 TYPE(cell_type), POINTER :: cell
1391 TYPE(dbcsr_iterator_type) :: iter
1392 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1393
1394 CALL timeset(routinen, handle)
1395
1396 ! get the same blocks in mat_ikp_re and mat_ikp_im as in mat_Gamma
1397 CALL dbcsr_copy(mat_ikp_re, mat_gamma)
1398 CALL dbcsr_copy(mat_ikp_im, mat_gamma)
1399 CALL dbcsr_set(mat_ikp_re, 0.0_dp)
1400 CALL dbcsr_set(mat_ikp_im, 0.0_dp)
1401
1402 NULLIFY (cell, particle_set)
1403 CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
1404 CALL get_cell(cell=cell, h=hmat)
1405
1406 index_to_cell => kpoints%index_to_cell
1407
1408 num_cells = SIZE(index_to_cell, 2)
1409
1410 DO i_cell = 1, num_cells
1411
1412 CALL dbcsr_iterator_start(iter, mat_gamma)
1413 DO WHILE (dbcsr_iterator_blocks_left(iter))
1414 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
1415
1416 cell_vector(1:3) = matmul(hmat, real(index_to_cell(1:3, i_cell), dp))
1417
1418 rab_cell_i(1:3) = pbc(particle_set(row)%r(1:3), cell) - &
1419 (pbc(particle_set(col)%r(1:3), cell) + cell_vector(1:3))
1420 abs_rab_cell_i = sqrt(rab_cell_i(1)**2 + rab_cell_i(2)**2 + rab_cell_i(3)**2)
1421
1422 ! minimum image convention
1423 i_cell_is_the_minimum_image_cell = .true.
1424 DO j_cell = 1, num_cells
1425 cell_vector_j(1:3) = matmul(hmat, real(index_to_cell(1:3, j_cell), dp))
1426 rab_cell_j(1:3) = pbc(particle_set(row)%r(1:3), cell) - &
1427 (pbc(particle_set(col)%r(1:3), cell) + cell_vector_j(1:3))
1428 abs_rab_cell_j = sqrt(rab_cell_j(1)**2 + rab_cell_j(2)**2 + rab_cell_j(3)**2)
1429
1430 IF (abs_rab_cell_i > abs_rab_cell_j + 1.0e-6_dp) THEN
1431 i_cell_is_the_minimum_image_cell = .false.
1432 END IF
1433 END DO
1434
1435 IF (i_cell_is_the_minimum_image_cell) THEN
1436 NULLIFY (block_re, block_im)
1437 CALL dbcsr_get_block_p(matrix=mat_ikp_re, row=row, col=col, block=block_re, found=f)
1438 CALL dbcsr_get_block_p(matrix=mat_ikp_im, row=row, col=col, block=block_im, found=f)
1439 cpassert(all(abs(block_re) < 1.0e-10_dp))
1440 cpassert(all(abs(block_im) < 1.0e-10_dp))
1441
1442 arg = real(index_to_cell(1, i_cell), dp)*kpoints%xkp(1, ikp) + &
1443 REAL(index_to_cell(2, i_cell), dp)*kpoints%xkp(2, ikp) + &
1444 REAL(index_to_cell(3, i_cell), dp)*kpoints%xkp(3, ikp)
1445
1446 block_re(:, :) = cos(twopi*arg)*data_block(:, :)
1447 block_im(:, :) = sin(twopi*arg)*data_block(:, :)
1448 END IF
1449
1450 END DO
1451 CALL dbcsr_iterator_stop(iter)
1452
1453 END DO
1454
1455 CALL timestop(handle)
1456
1457 END SUBROUTINE mat_ikp_from_mat_gamma
1458
1459! **************************************************************************************************
1460!> \brief ...
1461!> \param bs_env ...
1462!> \param cfm_chi_ikp_freq_j ...
1463!> \param cfm_V_sqrt_ikp ...
1464!> \param cfm_M_inv_V_sqrt_ikp ...
1465!> \param cfm_W_ikp_freq_j ...
1466! **************************************************************************************************
1467 SUBROUTINE compute_cfm_w_ikp_freq_j(bs_env, cfm_chi_ikp_freq_j, cfm_V_sqrt_ikp, &
1468 cfm_M_inv_V_sqrt_ikp, cfm_W_ikp_freq_j)
1469
1470 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1471 TYPE(cp_cfm_type) :: cfm_chi_ikp_freq_j, cfm_v_sqrt_ikp, &
1472 cfm_m_inv_v_sqrt_ikp, cfm_w_ikp_freq_j
1473
1474 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_cfm_W_ikp_freq_j'
1475
1476 INTEGER :: handle, info, n_ri
1477 TYPE(cp_cfm_type) :: cfm_eps_ikp_freq_j, cfm_work
1478
1479 CALL timeset(routinen, handle)
1480
1481 CALL cp_cfm_create(cfm_work, cfm_chi_ikp_freq_j%matrix_struct)
1482 n_ri = bs_env%n_RI
1483
1484 ! 1. ε(iω_j,k) = Id - V^0.5(k)*M^-1(k)*χ(iω_j,k)*M^-1(k)*V^0.5(k)
1485
1486 ! 1. a) work = χ(iω_j,k)*M^-1(k)*V^0.5(k)
1487 CALL parallel_gemm('N', 'N', n_ri, n_ri, n_ri, z_one, &
1488 cfm_chi_ikp_freq_j, cfm_m_inv_v_sqrt_ikp, z_zero, cfm_work)
1489 CALL cp_cfm_release(cfm_chi_ikp_freq_j)
1490
1491 ! 1. b) eps_work = V^0.5(k)*M^-1(k)*work
1492 CALL cp_cfm_create(cfm_eps_ikp_freq_j, cfm_work%matrix_struct)
1493 CALL parallel_gemm('C', 'N', n_ri, n_ri, n_ri, z_one, &
1494 cfm_m_inv_v_sqrt_ikp, cfm_work, z_zero, cfm_eps_ikp_freq_j)
1495
1496 ! 1. c) ε(iω_j,k) = eps_work - Id
1497 CALL cfm_add_on_diag(cfm_eps_ikp_freq_j, z_one)
1498
1499 ! 2. W(iω_j,k) = V^0.5(k)*(ε^-1(iω_j,k)-Id)*V^0.5(k)
1500
1501 ! 2. a) Cholesky decomposition of ε(iω_j,k) as preparation for inversion
1502 CALL cp_cfm_cholesky_decompose(matrix=cfm_eps_ikp_freq_j, n=n_ri, info_out=info)
1503 cpassert(info == 0)
1504
1505 ! 2. b) Inversion of ε(iω_j,k) using its Cholesky decomposition
1506 CALL cp_cfm_cholesky_invert(cfm_eps_ikp_freq_j)
1507 CALL cp_cfm_uplo_to_full(cfm_eps_ikp_freq_j)
1508
1509 ! 2. c) ε^-1(iω_j,k)-Id
1510 CALL cfm_add_on_diag(cfm_eps_ikp_freq_j, -z_one)
1511
1512 ! 2. d) work = (ε^-1(iω_j,k)-Id)*V^0.5(k)
1513 CALL parallel_gemm('N', 'N', n_ri, n_ri, n_ri, z_one, cfm_eps_ikp_freq_j, cfm_v_sqrt_ikp, &
1514 z_zero, cfm_work)
1515
1516 ! 2. e) W(iw,k) = V^0.5(k)*work
1517 CALL cp_cfm_create(cfm_w_ikp_freq_j, cfm_work%matrix_struct)
1518 CALL parallel_gemm('C', 'N', n_ri, n_ri, n_ri, z_one, cfm_v_sqrt_ikp, cfm_work, &
1519 z_zero, cfm_w_ikp_freq_j)
1520
1521 CALL cp_cfm_release(cfm_work)
1522 CALL cp_cfm_release(cfm_eps_ikp_freq_j)
1523
1524 CALL timestop(handle)
1525
1526 END SUBROUTINE compute_cfm_w_ikp_freq_j
1527
1528! **************************************************************************************************
1529!> \brief ...
1530!> \param cfm ...
1531!> \param alpha ...
1532! **************************************************************************************************
1533 SUBROUTINE cfm_add_on_diag(cfm, alpha)
1534
1535 TYPE(cp_cfm_type) :: cfm
1536 COMPLEX(KIND=dp) :: alpha
1537
1538 CHARACTER(LEN=*), PARAMETER :: routinen = 'cfm_add_on_diag'
1539
1540 INTEGER :: handle, i_row, j_col, j_global, &
1541 ncol_local, nrow_local
1542 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1543
1544 CALL timeset(routinen, handle)
1545
1546 CALL cp_cfm_get_info(matrix=cfm, &
1547 nrow_local=nrow_local, &
1548 ncol_local=ncol_local, &
1549 row_indices=row_indices, &
1550 col_indices=col_indices)
1551
1552 ! add 1 on the diagonal
1553 DO j_col = 1, ncol_local
1554 j_global = col_indices(j_col)
1555 DO i_row = 1, nrow_local
1556 IF (j_global == row_indices(i_row)) THEN
1557 cfm%local_data(i_row, j_col) = cfm%local_data(i_row, j_col) + alpha
1558 END IF
1559 END DO
1560 END DO
1561
1562 CALL timestop(handle)
1563
1564 END SUBROUTINE cfm_add_on_diag
1565
1566! **************************************************************************************************
1567!> \brief ...
1568!> \param bs_env ...
1569!> \param fm_W_MIC_time ...
1570! **************************************************************************************************
1571 SUBROUTINE create_fm_w_mic_time(bs_env, fm_W_MIC_time)
1572 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1573 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1574
1575 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_fm_W_MIC_time'
1576
1577 INTEGER :: handle, i_t
1578
1579 CALL timeset(routinen, handle)
1580
1581 ALLOCATE (fm_w_mic_time(bs_env%num_time_freq_points))
1582 DO i_t = 1, bs_env%num_time_freq_points
1583 CALL cp_fm_create(fm_w_mic_time(i_t), bs_env%fm_RI_RI%matrix_struct, set_zero=.true.)
1584 END DO
1585
1586 CALL timestop(handle)
1587
1588 END SUBROUTINE create_fm_w_mic_time
1589
1590! **************************************************************************************************
1591!> \brief ...
1592!> \param bs_env ...
1593!> \param fm_W_MIC_time ...
1594!> \param fm_W_MIC_freq_j ...
1595!> \param j_w ...
1596! **************************************************************************************************
1597 SUBROUTINE fourier_transform_w_to_t(bs_env, fm_W_MIC_time, fm_W_MIC_freq_j, j_w)
1598 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1599 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1600 TYPE(cp_fm_type) :: fm_w_mic_freq_j
1601 INTEGER :: j_w
1602
1603 CHARACTER(LEN=*), PARAMETER :: routinen = 'Fourier_transform_w_to_t'
1604
1605 INTEGER :: handle, i_t
1606 REAL(kind=dp) :: freq_j, time_i, weight_ij
1607
1608 CALL timeset(routinen, handle)
1609
1610 freq_j = bs_env%imag_freq_points(j_w)
1611
1612 DO i_t = 1, bs_env%num_time_freq_points
1613
1614 time_i = bs_env%imag_time_points(i_t)
1615 weight_ij = bs_env%weights_cos_w_to_t(i_t, j_w)
1616
1617 ! actual Fourier transform
1618 CALL cp_fm_scale_and_add(alpha=1.0_dp, matrix_a=fm_w_mic_time(i_t), &
1619 beta=weight_ij*cos(time_i*freq_j), matrix_b=fm_w_mic_freq_j)
1620
1621 END DO
1622
1623 CALL timestop(handle)
1624
1625 END SUBROUTINE fourier_transform_w_to_t
1626
1627! **************************************************************************************************
1628!> \brief ...
1629!> \param bs_env ...
1630!> \param qs_env ...
1631!> \param fm_W_MIC_time ...
1632! **************************************************************************************************
1633 SUBROUTINE multiply_fm_w_mic_time_with_minv_gamma(bs_env, qs_env, fm_W_MIC_time)
1634 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1635 TYPE(qs_environment_type), POINTER :: qs_env
1636 TYPE(cp_fm_type), DIMENSION(:) :: fm_w_mic_time
1637
1638 CHARACTER(LEN=*), PARAMETER :: routinen = 'multiply_fm_W_MIC_time_with_Minv_Gamma'
1639
1640 INTEGER :: handle, i_t, n_ri, ndep
1641 TYPE(cp_fm_type) :: fm_work
1642 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_minv_gamma
1643
1644 CALL timeset(routinen, handle)
1645
1646 n_ri = bs_env%n_RI
1647
1648 CALL cp_fm_create(fm_work, fm_w_mic_time(1)%matrix_struct)
1649
1650 ! compute Gamma-only RI-metric matrix M(k=0); no regularization
1651 CALL ri_2c_integral_mat(qs_env, fm_minv_gamma, fm_w_mic_time(1), n_ri, &
1652 bs_env%ri_metric, do_kpoints=.false.)
1653
1654 CALL cp_fm_power(fm_minv_gamma(1, 1), fm_work, -1.0_dp, 0.0_dp, ndep)
1655
1656 ! M^-1(k=0)*W^MIC(iτ)*M^-1(k=0)
1657 DO i_t = 1, SIZE(fm_w_mic_time)
1658
1659 CALL parallel_gemm('N', 'N', n_ri, n_ri, n_ri, 1.0_dp, fm_minv_gamma(1, 1), &
1660 fm_w_mic_time(i_t), 0.0_dp, fm_work)
1661
1662 CALL parallel_gemm('N', 'N', n_ri, n_ri, n_ri, 1.0_dp, fm_work, &
1663 fm_minv_gamma(1, 1), 0.0_dp, fm_w_mic_time(i_t))
1664
1665 END DO
1666
1667 CALL cp_fm_release(fm_work)
1668 CALL cp_fm_release(fm_minv_gamma)
1669
1670 CALL timestop(handle)
1671
1672 END SUBROUTINE multiply_fm_w_mic_time_with_minv_gamma
1673
1674! **************************************************************************************************
1675!> \brief ...
1676!> \param bs_env ...
1677!> \param qs_env ...
1678!> \param fm_Sigma_x_Gamma ...
1679! **************************************************************************************************
1680 SUBROUTINE get_sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
1681 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1682 TYPE(qs_environment_type), POINTER :: qs_env
1683 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_sigma_x_gamma
1684
1685 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_Sigma_x'
1686
1687 INTEGER :: handle, ispin
1688
1689 CALL timeset(routinen, handle)
1690
1691 ALLOCATE (fm_sigma_x_gamma(bs_env%n_spin))
1692 DO ispin = 1, bs_env%n_spin
1693 CALL cp_fm_create(fm_sigma_x_gamma(ispin), bs_env%fm_s_Gamma%matrix_struct)
1694 END DO
1695
1696 IF (bs_env%Sigma_x_exists) THEN
1697 DO ispin = 1, bs_env%n_spin
1698 CALL fm_read(fm_sigma_x_gamma(ispin), bs_env, bs_env%Sigma_x_name, ispin)
1699 END DO
1700 ELSE
1701 CALL compute_sigma_x(bs_env, qs_env, fm_sigma_x_gamma)
1702 END IF
1703
1704 CALL timestop(handle)
1705
1706 END SUBROUTINE get_sigma_x
1707
1708! **************************************************************************************************
1709!> \brief ...
1710!> \param bs_env ...
1711!> \param qs_env ...
1712!> \param fm_Sigma_x_Gamma ...
1713! **************************************************************************************************
1714 SUBROUTINE compute_sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
1715 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1716 TYPE(qs_environment_type), POINTER :: qs_env
1717 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_sigma_x_gamma
1718
1719 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_Sigma_x'
1720
1721 INTEGER :: handle, i_intval_idx, ispin, j_intval_idx
1722 INTEGER, DIMENSION(2) :: i_atoms, j_atoms
1723 REAL(kind=dp) :: t1
1724 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_vtr_gamma
1725 TYPE(dbcsr_type) :: mat_sigma_x_gamma
1726 TYPE(dbt_type) :: t_2c_d, t_2c_sigma_x, t_2c_v, t_3c_x_v
1727
1728 CALL timeset(routinen, handle)
1729
1730 t1 = m_walltime()
1731
1732 CALL dbt_create(bs_env%t_G, t_2c_d)
1733 CALL dbt_create(bs_env%t_W, t_2c_v)
1734 CALL dbt_create(bs_env%t_G, t_2c_sigma_x)
1735 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_v)
1736 CALL dbcsr_create(mat_sigma_x_gamma, template=bs_env%mat_ao_ao%matrix)
1737
1738 ! 1. Compute truncated Coulomb operator matrix V^tr(k=0) (cutoff rad: cellsize/2)
1739 CALL ri_2c_integral_mat(qs_env, fm_vtr_gamma, bs_env%fm_RI_RI, bs_env%n_RI, &
1740 bs_env%trunc_coulomb, do_kpoints=.false.)
1741
1742 ! 2. Compute M^-1(k=0) and get M^-1(k=0)*V^tr(k=0)*M^-1(k=0)
1743 CALL multiply_fm_w_mic_time_with_minv_gamma(bs_env, qs_env, fm_vtr_gamma(:, 1))
1744
1745 DO ispin = 1, bs_env%n_spin
1746
1747 ! 3. Compute density matrix D_µν
1748 CALL g_occ_vir(bs_env, 0.0_dp, bs_env%fm_work_mo(2), ispin, occ=.true., vir=.false.)
1749
1750 CALL fm_to_local_tensor(bs_env%fm_work_mo(2), bs_env%mat_ao_ao%matrix, &
1751 bs_env%mat_ao_ao_tensor%matrix, t_2c_d, bs_env, &
1752 bs_env%atoms_i_t_group)
1753
1754 CALL fm_to_local_tensor(fm_vtr_gamma(1, 1), bs_env%mat_RI_RI%matrix, &
1755 bs_env%mat_RI_RI_tensor%matrix, t_2c_v, bs_env, &
1756 bs_env%atoms_j_t_group)
1757
1758 ! every group has its own range of i_atoms and j_atoms; only deal with a
1759 ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
1760 DO i_intval_idx = 1, bs_env%n_intervals_i
1761 DO j_intval_idx = 1, bs_env%n_intervals_j
1762 i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
1763 j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
1764
1765 ! 4. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
1766 ! 5. M_Qνσ(iτ) = sum_P (νσ|P) (M^-1(k=0)*V^tr(k=0)*M^-1(k=0))_QP(iτ)
1767 CALL compute_3c_and_contract_w(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_v, t_2c_v)
1768
1769 ! 6. tensor operations with D and computation of Σ^x
1770 ! Σ^x_λσ(k=0) = sum_νQ M_Qνσ(iτ) sum_µ (Qλ|µ) D_νµ
1771 CALL contract_to_sigma(t_2c_d, t_3c_x_v, t_2c_sigma_x, i_atoms, j_atoms, &
1772 qs_env, bs_env, occ=.true., vir=.false.)
1773
1774 END DO ! j_atoms
1775 END DO ! i_atoms
1776
1777 CALL local_dbt_to_global_mat(t_2c_sigma_x, bs_env%mat_ao_ao_tensor%matrix, &
1778 mat_sigma_x_gamma, bs_env%para_env)
1779
1780 CALL write_matrix(mat_sigma_x_gamma, ispin, bs_env%Sigma_x_name, &
1781 bs_env%fm_work_mo(1), qs_env)
1782
1783 CALL copy_dbcsr_to_fm(mat_sigma_x_gamma, fm_sigma_x_gamma(ispin))
1784
1785 END DO ! ispin
1786
1787 IF (bs_env%unit_nr > 0) THEN
1788 WRITE (bs_env%unit_nr, '(T2,A,T55,A,F10.1,A)') &
1789 Σ'Computed ^x(k=0),', ' Execution time', m_walltime() - t1, ' s'
1790 WRITE (bs_env%unit_nr, '(A)') ' '
1791 END IF
1792
1793 CALL dbcsr_release(mat_sigma_x_gamma)
1794 CALL dbt_destroy(t_2c_d)
1795 CALL dbt_destroy(t_2c_v)
1796 CALL dbt_destroy(t_2c_sigma_x)
1797 CALL dbt_destroy(t_3c_x_v)
1798 CALL cp_fm_release(fm_vtr_gamma)
1799
1800 CALL timestop(handle)
1801
1802 END SUBROUTINE compute_sigma_x
1803
1804! **************************************************************************************************
1805!> \brief ...
1806!> \param bs_env ...
1807!> \param qs_env ...
1808!> \param fm_W_MIC_time ...
1809!> \param fm_Sigma_c_Gamma_time ...
1810! **************************************************************************************************
1811 SUBROUTINE get_sigma_c(bs_env, qs_env, fm_W_MIC_time, fm_Sigma_c_Gamma_time)
1812 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1813 TYPE(qs_environment_type), POINTER :: qs_env
1814 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
1815 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_sigma_c_gamma_time
1816
1817 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_Sigma_c'
1818
1819 INTEGER :: handle, i_intval_idx, i_t, ispin, &
1820 j_intval_idx, read_write_index
1821 INTEGER, DIMENSION(2) :: i_atoms, j_atoms
1822 REAL(kind=dp) :: t1, tau
1823 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_sigma_neg_tau, mat_sigma_pos_tau
1824 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, &
1825 t_2c_sigma_neg_tau, &
1826 t_2c_sigma_pos_tau, t_2c_w, t_3c_x_w
1827
1828 CALL timeset(routinen, handle)
1829
1830 CALL create_mat_for_sigma_c(bs_env, t_2c_gocc, t_2c_gvir, t_2c_w, t_2c_sigma_neg_tau, &
1831 t_2c_sigma_pos_tau, t_3c_x_w, &
1832 mat_sigma_neg_tau, mat_sigma_pos_tau)
1833
1834 DO i_t = 1, bs_env%num_time_freq_points
1835
1836 DO ispin = 1, bs_env%n_spin
1837
1838 t1 = m_walltime()
1839
1840 read_write_index = i_t + (ispin - 1)*bs_env%num_time_freq_points
1841
1842 ! read self-energy from restart
1843 IF (bs_env%Sigma_c_exists(i_t, ispin)) THEN
1844 CALL fm_read(bs_env%fm_work_mo(1), bs_env, bs_env%Sigma_p_name, read_write_index)
1845 CALL copy_fm_to_dbcsr(bs_env%fm_work_mo(1), mat_sigma_pos_tau(i_t, ispin)%matrix, &
1846 keep_sparsity=.false.)
1847 CALL fm_read(bs_env%fm_work_mo(1), bs_env, bs_env%Sigma_n_name, read_write_index)
1848 CALL copy_fm_to_dbcsr(bs_env%fm_work_mo(1), mat_sigma_neg_tau(i_t, ispin)%matrix, &
1849 keep_sparsity=.false.)
1850 IF (bs_env%unit_nr > 0) THEN
1851 WRITE (bs_env%unit_nr, '(T2,2A,I3,A,I3,A,F10.1,A)') Στ'Read ^c(i,k=0) ', &
1852 'from file for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1853 ', Execution time', m_walltime() - t1, ' s'
1854 END IF
1855
1856 cycle
1857
1858 END IF
1859
1860 tau = bs_env%imag_time_points(i_t)
1861
1862 CALL g_occ_vir(bs_env, tau, bs_env%fm_Gocc, ispin, occ=.true., vir=.false.)
1863 CALL g_occ_vir(bs_env, tau, bs_env%fm_Gvir, ispin, occ=.false., vir=.true.)
1864
1865 ! fm G^occ, G^vir and W to local tensor
1866 CALL fm_to_local_tensor(bs_env%fm_Gocc, bs_env%mat_ao_ao%matrix, &
1867 bs_env%mat_ao_ao_tensor%matrix, t_2c_gocc, bs_env, &
1868 bs_env%atoms_i_t_group)
1869 CALL fm_to_local_tensor(bs_env%fm_Gvir, bs_env%mat_ao_ao%matrix, &
1870 bs_env%mat_ao_ao_tensor%matrix, t_2c_gvir, bs_env, &
1871 bs_env%atoms_i_t_group)
1872 CALL fm_to_local_tensor(fm_w_mic_time(i_t), bs_env%mat_RI_RI%matrix, &
1873 bs_env%mat_RI_RI_tensor%matrix, t_2c_w, bs_env, &
1874 bs_env%atoms_j_t_group)
1875
1876 ! every group has its own range of i_atoms and j_atoms; only deal with a
1877 ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
1878 DO i_intval_idx = 1, bs_env%n_intervals_i
1879 DO j_intval_idx = 1, bs_env%n_intervals_j
1880 i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
1881 j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
1882
1883 IF (bs_env%skip_Sigma_occ(i_intval_idx, j_intval_idx) .AND. &
1884 bs_env%skip_Sigma_vir(i_intval_idx, j_intval_idx)) THEN
1885 ! Do that only after first timestep to avoid skips due to vanishing G
1886 ! caused by gaps
1887 IF (i_t == 2) THEN
1888 bs_env%n_skip_sigma = bs_env%n_skip_sigma + 1
1889 END IF
1890 cycle
1891 END IF
1892
1893 ! 1. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
1894 ! 2. tensor operation M_Qνσ(iτ) = sum_P (νσ|P) W^MIC_QP(iτ)
1895 CALL compute_3c_and_contract_w(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_w, t_2c_w)
1896
1897 ! 3. Σ_λσ(iτ,k=0) = sum_νQ M_Qνσ(iτ) sum_µ (Qλ|µ) G^occ_νµ(i|τ|) for τ < 0
1898 ! (recall M_Qνσ(iτ) = M_Qνσ(-iτ) because W^MIC_PQ(iτ) = W^MIC_PQ(-iτ) )
1899 CALL contract_to_sigma(t_2c_gocc, t_3c_x_w, t_2c_sigma_neg_tau, i_atoms, j_atoms, &
1900 qs_env, bs_env, occ=.true., vir=.false., &
1901 can_skip=bs_env%skip_Sigma_occ(i_intval_idx, j_intval_idx))
1902
1903 ! Σ_λσ(iτ,k=0) = sum_νQ M_Qνσ(iτ) sum_µ (Qλ|µ) G^vir_νµ(i|τ|) for τ > 0
1904 CALL contract_to_sigma(t_2c_gvir, t_3c_x_w, t_2c_sigma_pos_tau, i_atoms, j_atoms, &
1905 qs_env, bs_env, occ=.false., vir=.true., &
1906 can_skip=bs_env%skip_Sigma_vir(i_intval_idx, j_intval_idx))
1907
1908 END DO ! j_atoms
1909 END DO ! i_atoms
1910
1911 ! 4. communicate data tensor t_2c_Sigma (which is local in the subgroup)
1912 ! to the global dbcsr matrix mat_Sigma_pos/neg_tau (which stores Σ for all iτ)
1913 CALL local_dbt_to_global_mat(t_2c_sigma_neg_tau, bs_env%mat_ao_ao_tensor%matrix, &
1914 mat_sigma_neg_tau(i_t, ispin)%matrix, bs_env%para_env)
1915 CALL local_dbt_to_global_mat(t_2c_sigma_pos_tau, bs_env%mat_ao_ao_tensor%matrix, &
1916 mat_sigma_pos_tau(i_t, ispin)%matrix, bs_env%para_env)
1917
1918 CALL write_matrix(mat_sigma_pos_tau(i_t, ispin)%matrix, read_write_index, &
1919 bs_env%Sigma_p_name, bs_env%fm_work_mo(1), qs_env)
1920 CALL write_matrix(mat_sigma_neg_tau(i_t, ispin)%matrix, read_write_index, &
1921 bs_env%Sigma_n_name, bs_env%fm_work_mo(1), qs_env)
1922
1923 IF (bs_env%unit_nr > 0) THEN
1924 WRITE (bs_env%unit_nr, '(T2,A,I10,A,I3,A,F10.1,A)') &
1925 Στ'Computed ^c(i,k=0) for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1926 ', Execution time', m_walltime() - t1, ' s'
1927 END IF
1928
1929 END DO ! ispin
1930
1931 END DO ! i_t
1932
1933 IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1934
1935 CALL fill_fm_sigma_c_gamma_time(fm_sigma_c_gamma_time, bs_env, &
1936 mat_sigma_pos_tau, mat_sigma_neg_tau)
1937
1938 CALL print_skipping(bs_env)
1939
1940 CALL destroy_mat_sigma_c(t_2c_gocc, t_2c_gvir, t_2c_w, t_2c_sigma_neg_tau, &
1941 t_2c_sigma_pos_tau, t_3c_x_w, fm_w_mic_time, &
1942 mat_sigma_neg_tau, mat_sigma_pos_tau)
1943
1944 CALL delete_unnecessary_files(bs_env)
1945
1946 CALL timestop(handle)
1947
1948 END SUBROUTINE get_sigma_c
1949
1950! **************************************************************************************************
1951!> \brief ...
1952!> \param bs_env ...
1953!> \param t_2c_Gocc ...
1954!> \param t_2c_Gvir ...
1955!> \param t_2c_W ...
1956!> \param t_2c_Sigma_neg_tau ...
1957!> \param t_2c_Sigma_pos_tau ...
1958!> \param t_3c_x_W ...
1959!> \param mat_Sigma_neg_tau ...
1960!> \param mat_Sigma_pos_tau ...
1961! **************************************************************************************************
1962 SUBROUTINE create_mat_for_sigma_c(bs_env, t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
1963 t_2c_Sigma_pos_tau, t_3c_x_W, &
1964 mat_Sigma_neg_tau, mat_Sigma_pos_tau)
1965
1966 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1967 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, t_2c_w, &
1968 t_2c_sigma_neg_tau, &
1969 t_2c_sigma_pos_tau, t_3c_x_w
1970 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_sigma_neg_tau, mat_sigma_pos_tau
1971
1972 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_mat_for_Sigma_c'
1973
1974 INTEGER :: handle, i_t, ispin
1975
1976 CALL timeset(routinen, handle)
1977
1978 CALL dbt_create(bs_env%t_G, t_2c_gocc)
1979 CALL dbt_create(bs_env%t_G, t_2c_gvir)
1980 CALL dbt_create(bs_env%t_W, t_2c_w)
1981 CALL dbt_create(bs_env%t_G, t_2c_sigma_neg_tau)
1982 CALL dbt_create(bs_env%t_G, t_2c_sigma_pos_tau)
1983 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_w)
1984
1985 NULLIFY (mat_sigma_neg_tau, mat_sigma_pos_tau)
1986 ALLOCATE (mat_sigma_neg_tau(bs_env%num_time_freq_points, bs_env%n_spin))
1987 ALLOCATE (mat_sigma_pos_tau(bs_env%num_time_freq_points, bs_env%n_spin))
1988
1989 DO ispin = 1, bs_env%n_spin
1990 DO i_t = 1, bs_env%num_time_freq_points
1991 ALLOCATE (mat_sigma_neg_tau(i_t, ispin)%matrix)
1992 ALLOCATE (mat_sigma_pos_tau(i_t, ispin)%matrix)
1993 CALL dbcsr_create(mat_sigma_neg_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix)
1994 CALL dbcsr_create(mat_sigma_pos_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix)
1995 END DO
1996 END DO
1997
1998 CALL timestop(handle)
1999
2000 END SUBROUTINE create_mat_for_sigma_c
2001
2002! **************************************************************************************************
2003!> \brief ...
2004!> \param qs_env ...
2005!> \param bs_env ...
2006!> \param i_atoms ...
2007!> \param j_atoms ...
2008!> \param t_3c_x_W ...
2009!> \param t_2c_W ...
2010! **************************************************************************************************
2011 SUBROUTINE compute_3c_and_contract_w(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_W, t_2c_W)
2012
2013 TYPE(qs_environment_type), POINTER :: qs_env
2014 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2015 INTEGER, DIMENSION(2) :: i_atoms, j_atoms
2016 TYPE(dbt_type) :: t_3c_x_w, t_2c_w
2017
2018 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_3c_and_contract_W'
2019
2020 INTEGER :: handle, ri_intval_idx
2021 INTEGER(KIND=int_8) :: flop
2022 INTEGER, DIMENSION(2) :: bounds_p, bounds_q, ri_atoms
2023 INTEGER, DIMENSION(2, 2) :: bounds_ao
2024 TYPE(dbt_type) :: t_3c_for_w, t_3c_x_w_tmp
2025
2026 CALL timeset(routinen, handle)
2027
2028 CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_w_tmp)
2029 CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_for_w)
2030
2031 ! final layout will be: M_Qνσ(iτ) = sum_P (P|νσ) W^MIC_QP(iτ)
2032 ! Bounds:
2033 ! "AO"
2034 ! -> ν (AO_1 in compute_3c_integrals) bounds from i_atoms and sparse in σ and P
2035 ! -> σ (AO_2 in compute_3c_integrals) sparse in ν and P
2036 ! Q bounds from j_atoms
2037 ! P bounds from inner loop indices and sparse in ν and σ
2038
2039 bounds_q(1:2) = [bs_env%i_RI_start_from_atom(j_atoms(1)), &
2040 bs_env%i_RI_end_from_atom(j_atoms(2))]
2041
2042 DO ri_intval_idx = 1, bs_env%n_intervals_inner_loop_atoms
2043 ri_atoms = bs_env%inner_loop_atom_intervals(1:2, ri_intval_idx)
2044
2045 CALL get_bounds_from_atoms(bounds_p, i_atoms, [1, bs_env%n_atom], &
2046 bs_env%min_RI_idx_from_AO_AO_atom, &
2047 bs_env%max_RI_idx_from_AO_AO_atom, &
2048 atoms_3=ri_atoms, &
2049 indices_3_start=bs_env%i_RI_start_from_atom, &
2050 indices_3_end=bs_env%i_RI_end_from_atom)
2051
2052 ! σ
2053 CALL get_bounds_from_atoms(bounds_ao(:, 2), ri_atoms, i_atoms, &
2054 bs_env%min_AO_idx_from_RI_AO_atom, &
2055 bs_env%max_AO_idx_from_RI_AO_atom)
2056 ! ν
2057 CALL get_bounds_from_atoms(bounds_ao(:, 1), ri_atoms, [1, bs_env%n_atom], &
2058 bs_env%min_AO_idx_from_RI_AO_atom, &
2059 bs_env%max_AO_idx_from_RI_AO_atom, &
2060 atoms_3=i_atoms, &
2061 indices_3_start=bs_env%i_ao_start_from_atom, &
2062 indices_3_end=bs_env%i_ao_end_from_atom)
2063
2064 IF (bounds_p(1) > bounds_p(2) .OR. bounds_ao(1, 2) > bounds_ao(2, 2)) THEN
2065 cycle
2066 END IF
2067
2068 ! 1. compute 3-center integrals (P|µν) ("|": truncated Coulomb operator)
2069 CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_w, &
2070 atoms_ao_1=i_atoms, atoms_ri=ri_atoms)
2071
2072 ! 2. tensor operation M_Qνσ(iτ) = sum_P W^MIC_QP(iτ) (P|νσ)
2073 CALL dbt_contract(alpha=1.0_dp, &
2074 tensor_1=t_2c_w, &
2075 tensor_2=t_3c_for_w, &
2076 beta=1.0_dp, &
2077 tensor_3=t_3c_x_w_tmp, &
2078 contract_1=[2], notcontract_1=[1], map_1=[1], &
2079 contract_2=[1], notcontract_2=[2, 3], map_2=[2, 3], &
2080 bounds_1=bounds_p, &
2081 bounds_2=bounds_q, &
2082 bounds_3=bounds_ao, &
2083 flop=flop, &
2084 move_data=.false., &
2085 filter_eps=bs_env%eps_filter, &
2086 unit_nr=bs_env%unit_nr_contract, &
2087 log_verbose=bs_env%print_contract_verbose)
2088
2089 END DO ! RI_atoms
2090
2091 ! 3. reorder tensor
2092 CALL dbt_copy(t_3c_x_w_tmp, t_3c_x_w, order=[1, 2, 3], move_data=.true.)
2093
2094 CALL dbt_destroy(t_3c_x_w_tmp)
2095 CALL dbt_destroy(t_3c_for_w)
2096
2097 CALL timestop(handle)
2098
2099 END SUBROUTINE compute_3c_and_contract_w
2100
2101! **************************************************************************************************
2102!> \brief ...
2103!> \param t_2c_G ...
2104!> \param t_3c_x_W ...
2105!> \param t_2c_Sigma ...
2106!> \param i_atoms ...
2107!> \param j_atoms ...
2108!> \param qs_env ...
2109!> \param bs_env ...
2110!> \param occ ...
2111!> \param vir ...
2112!> \param can_skip ...
2113! **************************************************************************************************
2114 SUBROUTINE contract_to_sigma(t_2c_G, t_3c_x_W, t_2c_Sigma, i_atoms, j_atoms, qs_env, bs_env, &
2115 occ, vir, can_skip)
2116 TYPE(dbt_type) :: t_2c_g, t_3c_x_w, t_2c_sigma
2117 INTEGER, DIMENSION(2) :: i_atoms, j_atoms
2118 TYPE(qs_environment_type), POINTER :: qs_env
2119 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2120 LOGICAL :: occ, vir
2121 LOGICAL, OPTIONAL :: can_skip
2122
2123 CHARACTER(LEN=*), PARAMETER :: routinen = 'contract_to_Sigma'
2124
2125 INTEGER :: handle, inner_loop_atoms_interval_index
2126 INTEGER(KIND=int_8) :: flop
2127 INTEGER, DIMENSION(2) :: bounds_lambda, bounds_mu, bounds_nu, &
2128 bounds_sigma, il_atoms
2129 INTEGER, DIMENSION(2, 2) :: bounds_comb
2130 REAL(kind=dp) :: sign_sigma
2131 TYPE(dbt_type) :: t_3c_for_g, t_3c_x_g, t_3c_x_g_2
2132
2133 CALL timeset(routinen, handle)
2134
2135 cpassert(occ .EQV. (.NOT. vir))
2136 IF (occ) sign_sigma = -1.0_dp
2137 IF (vir) sign_sigma = 1.0_dp
2138
2139 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_g)
2140 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_g)
2141 CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_g_2)
2142
2143 ! Here, in the first step e.g., is computed: N_Qλν = sum_µ (Qλ|µ) G_νµ
2144 ! Afterwards e.g., is computed: Σ_λσ = sum_νQ M_Qνσ N_Qνλ (after reordering)
2145 ! Bounds:
2146 ! "comb" (combined index)
2147 ! -> Q bounds from j_atoms and sparse in λ
2148 ! -> λ (AO_1 in compute_3c_integrals) sparse in Q and µ
2149 ! µ (AO_2 in compute_3c_integrals) bounds from inner loop "IL" indices and sparse in Q and λ
2150 ! ν bounds from i_atoms
2151 ! σ sparse in ν
2152
2153 ! ν
2154 bounds_nu(1:2) = [bs_env%i_ao_start_from_atom(i_atoms(1)), &
2155 bs_env%i_ao_end_from_atom(i_atoms(2))]
2156
2157 DO inner_loop_atoms_interval_index = 1, bs_env%n_intervals_inner_loop_atoms
2158 il_atoms = bs_env%inner_loop_atom_intervals(1:2, inner_loop_atoms_interval_index)
2159
2160 ! µ
2161 CALL get_bounds_from_atoms(bounds_mu, j_atoms, [1, bs_env%n_atom], &
2162 bs_env%min_AO_idx_from_RI_AO_atom, &
2163 bs_env%max_AO_idx_from_RI_AO_atom, &
2164 atoms_3=il_atoms, &
2165 indices_3_start=bs_env%i_ao_start_from_atom, &
2166 indices_3_end=bs_env%i_ao_end_from_atom)
2167
2168 ! Q
2169 CALL get_bounds_from_atoms(bounds_comb(:, 1), il_atoms, [1, bs_env%n_atom], &
2170 bs_env%min_RI_idx_from_AO_AO_atom, &
2171 bs_env%max_RI_idx_from_AO_AO_atom, &
2172 atoms_3=j_atoms, &
2173 indices_3_start=bs_env%i_RI_start_from_atom, &
2174 indices_3_end=bs_env%i_RI_end_from_atom)
2175
2176 ! λ
2177 CALL get_bounds_from_atoms(bounds_comb(:, 2), j_atoms, il_atoms, &
2178 bs_env%min_AO_idx_from_RI_AO_atom, &
2179 bs_env%max_AO_idx_from_RI_AO_atom)
2180
2181 IF (bounds_mu(1) > bounds_mu(2) .OR. bounds_comb(1, 1) > bounds_comb(2, 1) .OR. &
2182 bounds_comb(1, 2) > bounds_comb(2, 2)) THEN
2183 cycle
2184 END IF
2185
2186 CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_g, &
2187 atoms_ri=j_atoms, atoms_ao_2=il_atoms)
2188
2189 CALL dbt_contract(alpha=1.0_dp, &
2190 tensor_1=t_2c_g, &
2191 tensor_2=t_3c_for_g, &
2192 beta=1.0_dp, &
2193 tensor_3=t_3c_x_g, &
2194 contract_1=[2], notcontract_1=[1], map_1=[3], &
2195 contract_2=[3], notcontract_2=[1, 2], map_2=[1, 2], &
2196 bounds_1=bounds_mu, &
2197 bounds_2=bounds_nu, &
2198 bounds_3=bounds_comb, &
2199 flop=flop, &
2200 move_data=.false., &
2201 filter_eps=bs_env%eps_filter, &
2202 unit_nr=bs_env%unit_nr_contract, &
2203 log_verbose=bs_env%print_contract_verbose)
2204 END DO ! IL_atoms
2205
2206 ! Reordering: N_Qλν -> N_Qνλ
2207 CALL dbt_copy(t_3c_x_g, t_3c_x_g_2, order=[1, 3, 2], move_data=.true.)
2208
2209 ! Here, the last contraction is done, e.g., Σ_λσ = sum_νQ M_Qνσ N_Qνλ
2210 ! Bounds as above, new "comb" with upper ingredients
2211 bounds_comb(1:2, 1) = [bs_env%i_RI_start_from_atom(j_atoms(1)), &
2212 bs_env%i_RI_end_from_atom(j_atoms(2))]
2213 bounds_comb(1:2, 2) = bounds_nu(1:2)
2214
2215 CALL get_bounds_from_atoms(bounds_lambda, j_atoms, [1, bs_env%n_atom], &
2216 bs_env%min_AO_idx_from_RI_AO_atom, &
2217 bs_env%max_AO_idx_from_RI_AO_atom)
2218 CALL get_bounds_from_atoms(bounds_sigma, [1, bs_env%n_atom], i_atoms, &
2219 bs_env%min_AO_idx_from_RI_AO_atom, &
2220 bs_env%max_AO_idx_from_RI_AO_atom)
2221
2222 IF (bounds_sigma(1) > bounds_sigma(2) .OR. bounds_lambda(1) > bounds_lambda(2)) THEN
2223 flop = 0_int_8
2224 ELSE
2225 CALL dbt_contract(alpha=sign_sigma, &
2226 tensor_1=t_3c_x_w, &
2227 tensor_2=t_3c_x_g_2, &
2228 beta=1.0_dp, &
2229 tensor_3=t_2c_sigma, &
2230 contract_1=[1, 2], notcontract_1=[3], map_1=[1], &
2231 contract_2=[1, 2], notcontract_2=[3], map_2=[2], &
2232 bounds_1=bounds_comb, &
2233 bounds_2=bounds_sigma, &
2234 bounds_3=bounds_lambda, &
2235 filter_eps=bs_env%eps_filter, move_data=.false., flop=flop, &
2236 unit_nr=bs_env%unit_nr_contract, &
2237 log_verbose=bs_env%print_contract_verbose)
2238 END IF
2239
2240 IF (PRESENT(can_skip)) THEN
2241 IF (flop == 0_int_8) can_skip = .true.
2242 END IF
2243
2244 CALL dbt_destroy(t_3c_for_g)
2245 CALL dbt_destroy(t_3c_x_g)
2246 CALL dbt_destroy(t_3c_x_g_2)
2247
2248 CALL timestop(handle)
2249
2250 END SUBROUTINE contract_to_sigma
2251
2252! **************************************************************************************************
2253!> \brief ...
2254!> \param fm_Sigma_c_Gamma_time ...
2255!> \param bs_env ...
2256!> \param mat_Sigma_pos_tau ...
2257!> \param mat_Sigma_neg_tau ...
2258! **************************************************************************************************
2259 SUBROUTINE fill_fm_sigma_c_gamma_time(fm_Sigma_c_Gamma_time, bs_env, &
2260 mat_Sigma_pos_tau, mat_Sigma_neg_tau)
2261
2262 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_sigma_c_gamma_time
2263 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2264 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_sigma_pos_tau, mat_sigma_neg_tau
2265
2266 CHARACTER(LEN=*), PARAMETER :: routinen = 'fill_fm_Sigma_c_Gamma_time'
2267
2268 INTEGER :: handle, i_t, ispin, pos_neg
2269
2270 CALL timeset(routinen, handle)
2271
2272 ALLOCATE (fm_sigma_c_gamma_time(bs_env%num_time_freq_points, 2, bs_env%n_spin))
2273 DO ispin = 1, bs_env%n_spin
2274 DO i_t = 1, bs_env%num_time_freq_points
2275 DO pos_neg = 1, 2
2276 CALL cp_fm_create(fm_sigma_c_gamma_time(i_t, pos_neg, ispin), &
2277 bs_env%fm_s_Gamma%matrix_struct)
2278 END DO
2279 CALL copy_dbcsr_to_fm(mat_sigma_pos_tau(i_t, ispin)%matrix, &
2280 fm_sigma_c_gamma_time(i_t, 1, ispin))
2281 CALL copy_dbcsr_to_fm(mat_sigma_neg_tau(i_t, ispin)%matrix, &
2282 fm_sigma_c_gamma_time(i_t, 2, ispin))
2283 END DO
2284 END DO
2285
2286 CALL timestop(handle)
2287
2288 END SUBROUTINE fill_fm_sigma_c_gamma_time
2289
2290! **************************************************************************************************
2291!> \brief ...
2292!> \param bs_env ...
2293! **************************************************************************************************
2294 SUBROUTINE print_skipping(bs_env)
2295
2296 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2297
2298 CHARACTER(LEN=*), PARAMETER :: routinen = 'print_skipping'
2299
2300 INTEGER :: handle, n_pairs
2301
2302 CALL timeset(routinen, handle)
2303
2304 n_pairs = bs_env%n_intervals_i*bs_env%n_intervals_j*bs_env%n_spin
2305
2306 CALL bs_env%para_env_tensor%sum(bs_env%n_skip_sigma)
2307 CALL bs_env%para_env_tensor%sum(bs_env%n_skip_chi)
2308 CALL bs_env%para_env_tensor%sum(n_pairs)
2309
2310 IF (bs_env%unit_nr > 0) THEN
2311 WRITE (bs_env%unit_nr, '(T2,A,T74,F7.1,A)') &
2312 Στ'Sparsity of ^c(i,k=0): Percentage of skipped atom pairs:', &
2313 REAL(100*bs_env%n_skip_sigma, kind=dp)/real(n_pairs, kind=dp), ' %'
2314 WRITE (bs_env%unit_nr, '(T2,A,T74,F7.1,A)') &
2315 χτ'Sparsity of (i,k=0): Percentage of skipped atom pairs:', &
2316 REAL(100*bs_env%n_skip_chi, kind=dp)/real(n_pairs, kind=dp), ' %'
2317 END IF
2318
2319 CALL timestop(handle)
2320
2321 END SUBROUTINE print_skipping
2322
2323! **************************************************************************************************
2324!> \brief ...
2325!> \param t_2c_Gocc ...
2326!> \param t_2c_Gvir ...
2327!> \param t_2c_W ...
2328!> \param t_2c_Sigma_neg_tau ...
2329!> \param t_2c_Sigma_pos_tau ...
2330!> \param t_3c_x_W ...
2331!> \param fm_W_MIC_time ...
2332!> \param mat_Sigma_neg_tau ...
2333!> \param mat_Sigma_pos_tau ...
2334! **************************************************************************************************
2335 SUBROUTINE destroy_mat_sigma_c(t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
2336 t_2c_Sigma_pos_tau, t_3c_x_W, fm_W_MIC_time, &
2337 mat_Sigma_neg_tau, mat_Sigma_pos_tau)
2338
2339 TYPE(dbt_type) :: t_2c_gocc, t_2c_gvir, t_2c_w, &
2340 t_2c_sigma_neg_tau, &
2341 t_2c_sigma_pos_tau, t_3c_x_w
2342 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_w_mic_time
2343 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_sigma_neg_tau, mat_sigma_pos_tau
2344
2345 CHARACTER(LEN=*), PARAMETER :: routinen = 'destroy_mat_Sigma_c'
2346
2347 INTEGER :: handle
2348
2349 CALL timeset(routinen, handle)
2350
2351 CALL dbt_destroy(t_2c_gocc)
2352 CALL dbt_destroy(t_2c_gvir)
2353 CALL dbt_destroy(t_2c_w)
2354 CALL dbt_destroy(t_2c_sigma_neg_tau)
2355 CALL dbt_destroy(t_2c_sigma_pos_tau)
2356 CALL dbt_destroy(t_3c_x_w)
2357 CALL cp_fm_release(fm_w_mic_time)
2358 CALL dbcsr_deallocate_matrix_set(mat_sigma_neg_tau)
2359 CALL dbcsr_deallocate_matrix_set(mat_sigma_pos_tau)
2360
2361 CALL timestop(handle)
2362
2363 END SUBROUTINE destroy_mat_sigma_c
2364
2365! **************************************************************************************************
2366!> \brief ...
2367!> \param bs_env ...
2368! **************************************************************************************************
2369 SUBROUTINE delete_unnecessary_files(bs_env)
2370 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2371
2372 CHARACTER(LEN=*), PARAMETER :: routinen = 'delete_unnecessary_files'
2373
2374 CHARACTER(LEN=default_path_length) :: f_chi, f_w_t, prefix
2375 INTEGER :: handle, i_t
2376
2377 CALL timeset(routinen, handle)
2378
2379 prefix = bs_env%prefix
2380
2381 DO i_t = 1, bs_env%num_time_freq_points
2382
2383 IF (i_t < 10) THEN
2384 WRITE (f_chi, '(3A,I1,A)') trim(prefix), bs_env%chi_name, "_00", i_t, ".matrix"
2385 WRITE (f_w_t, '(3A,I1,A)') trim(prefix), bs_env%W_time_name, "_00", i_t, ".matrix"
2386 ELSE IF (i_t < 100) THEN
2387 WRITE (f_chi, '(3A,I2,A)') trim(prefix), bs_env%chi_name, "_0", i_t, ".matrix"
2388 WRITE (f_w_t, '(3A,I2,A)') trim(prefix), bs_env%W_time_name, "_0", i_t, ".matrix"
2389 ELSE
2390 cpabort('Please implement more than 99 time/frequency points.')
2391 END IF
2392
2393 CALL safe_delete(f_chi, bs_env)
2394 CALL safe_delete(f_w_t, bs_env)
2395
2396 END DO
2397
2398 CALL timestop(handle)
2399
2400 END SUBROUTINE delete_unnecessary_files
2401
2402! **************************************************************************************************
2403!> \brief ...
2404!> \param filename ...
2405!> \param bs_env ...
2406! **************************************************************************************************
2407 SUBROUTINE safe_delete(filename, bs_env)
2408 CHARACTER(LEN=*) :: filename
2409 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2410
2411 CHARACTER(LEN=*), PARAMETER :: routinen = 'safe_delete'
2412
2413 INTEGER :: handle
2414 LOGICAL :: file_exists
2415
2416 CALL timeset(routinen, handle)
2417
2418 IF (bs_env%para_env%mepos == 0) THEN
2419
2420 INQUIRE (file=trim(filename), exist=file_exists)
2421 IF (file_exists) CALL mp_file_delete(trim(filename))
2422
2423 END IF
2424
2425 CALL timestop(handle)
2426
2427 END SUBROUTINE safe_delete
2428
2429! **************************************************************************************************
2430!> \brief ...
2431!> \param bs_env ...
2432!> \param qs_env ...
2433!> \param fm_Sigma_x_Gamma ...
2434!> \param fm_Sigma_c_Gamma_time ...
2435! **************************************************************************************************
2436 SUBROUTINE compute_qp_energies(bs_env, qs_env, fm_Sigma_x_Gamma, fm_Sigma_c_Gamma_time)
2437
2438 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2439 TYPE(qs_environment_type), POINTER :: qs_env
2440 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_sigma_x_gamma
2441 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_sigma_c_gamma_time
2442
2443 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_QP_energies'
2444
2445 INTEGER :: handle, ikp, ispin, j_t
2446 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: sigma_x_ikp_n, v_xc_ikp_n
2447 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: sigma_c_ikp_n_freq, sigma_c_ikp_n_time
2448 TYPE(cp_cfm_type) :: cfm_ks_ikp, cfm_mos_ikp, cfm_s_ikp, &
2449 cfm_sigma_x_ikp, cfm_work_ikp
2450
2451 CALL timeset(routinen, handle)
2452
2453 CALL cp_cfm_create(cfm_mos_ikp, bs_env%fm_s_Gamma%matrix_struct)
2454 CALL cp_cfm_create(cfm_work_ikp, bs_env%fm_s_Gamma%matrix_struct)
2455 ! JW TODO: fully distribute these arrays at given time; also eigenvalues in bs_env
2456 ALLOCATE (v_xc_ikp_n(bs_env%n_ao), sigma_x_ikp_n(bs_env%n_ao))
2457 ALLOCATE (sigma_c_ikp_n_time(bs_env%n_ao, bs_env%num_time_freq_points, 2))
2458 ALLOCATE (sigma_c_ikp_n_freq(bs_env%n_ao, bs_env%num_time_freq_points, 2))
2459
2460 DO ispin = 1, bs_env%n_spin
2461
2462 DO ikp = 1, bs_env%nkp_bs_and_DOS
2463
2464 ! 1. get H^KS_µν(k_i) from H^KS_µν(k=0)
2465 CALL cfm_ikp_from_fm_gamma(cfm_ks_ikp, bs_env%fm_ks_Gamma(ispin), &
2466 ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2467
2468 ! 2. get S_µν(k_i) from S_µν(k=0)
2469 CALL cfm_ikp_from_fm_gamma(cfm_s_ikp, bs_env%fm_s_Gamma, &
2470 ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2471
2472 ! 3. Diagonalize (Roothaan-Hall): H_KS(k_i)*C(k_i) = S(k_i)*C(k_i)*ϵ(k_i)
2473 CALL cp_cfm_geeig(cfm_ks_ikp, cfm_s_ikp, cfm_mos_ikp, &
2474 bs_env%eigenval_scf(:, ikp, ispin), cfm_work_ikp)
2475
2476 ! 4. V^xc_µν(k=0) -> V^xc_µν(k_i) -> V^xc_nn(k_i)
2477 CALL to_ikp_and_mo(v_xc_ikp_n, bs_env%fm_V_xc_Gamma(ispin), &
2478 ikp, qs_env, bs_env, cfm_mos_ikp)
2479
2480 ! 5. Σ^x_µν(k=0) -> Σ^x_µν(k_i) -> Σ^x_nn(k_i)
2481 CALL to_ikp_and_mo(sigma_x_ikp_n, fm_sigma_x_gamma(ispin), &
2482 ikp, qs_env, bs_env, cfm_mos_ikp)
2483
2484 ! 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|)
2485 DO j_t = 1, bs_env%num_time_freq_points
2486 CALL to_ikp_and_mo(sigma_c_ikp_n_time(:, j_t, 1), &
2487 fm_sigma_c_gamma_time(j_t, 1, ispin), &
2488 ikp, qs_env, bs_env, cfm_mos_ikp)
2489 CALL to_ikp_and_mo(sigma_c_ikp_n_time(:, j_t, 2), &
2490 fm_sigma_c_gamma_time(j_t, 2, ispin), &
2491 ikp, qs_env, bs_env, cfm_mos_ikp)
2492 END DO
2493
2494 ! 7. Σ^c_nn(k_i,iτ) -> Σ^c_nn(k_i,iω)
2495 CALL time_to_freq(bs_env, sigma_c_ikp_n_time, sigma_c_ikp_n_freq, ispin)
2496
2497 ! 8. Analytic continuation Σ^c_nn(k_i,iω) -> Σ^c_nn(k_i,ϵ) and
2498 ! ϵ_nk_i^GW = ϵ_nk_i^DFT + Σ^c_nn(k_i,ϵ) + Σ^x_nn(k_i) - v^xc_nn(k_i)
2499 CALL analyt_conti_and_print(bs_env, sigma_c_ikp_n_freq, sigma_x_ikp_n, v_xc_ikp_n, &
2500 bs_env%eigenval_scf(:, ikp, ispin), ikp, ispin)
2501
2502 END DO ! ikp_DOS
2503
2504 END DO ! ispin
2505
2506 CALL get_all_vbm_cbm_bandgaps(bs_env)
2507
2508 CALL cp_fm_release(fm_sigma_x_gamma)
2509 CALL cp_fm_release(fm_sigma_c_gamma_time)
2510 CALL cp_cfm_release(cfm_ks_ikp)
2511 CALL cp_cfm_release(cfm_s_ikp)
2512 CALL cp_cfm_release(cfm_mos_ikp)
2513 CALL cp_cfm_release(cfm_work_ikp)
2514 CALL cp_cfm_release(cfm_sigma_x_ikp)
2515
2516 CALL timestop(handle)
2517
2518 END SUBROUTINE compute_qp_energies
2519
2520! **************************************************************************************************
2521!> \brief ...
2522!> \param array_ikp_n ...
2523!> \param fm_Gamma ...
2524!> \param ikp ...
2525!> \param qs_env ...
2526!> \param bs_env ...
2527!> \param cfm_mos_ikp ...
2528! **************************************************************************************************
2529 SUBROUTINE to_ikp_and_mo(array_ikp_n, fm_Gamma, ikp, qs_env, bs_env, cfm_mos_ikp)
2530
2531 REAL(kind=dp), DIMENSION(:) :: array_ikp_n
2532 TYPE(cp_fm_type) :: fm_gamma
2533 INTEGER :: ikp
2534 TYPE(qs_environment_type), POINTER :: qs_env
2535 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2536 TYPE(cp_cfm_type) :: cfm_mos_ikp
2537
2538 CHARACTER(LEN=*), PARAMETER :: routinen = 'to_ikp_and_mo'
2539
2540 INTEGER :: handle
2541 TYPE(cp_fm_type) :: fm_ikp_mo_re
2542
2543 CALL timeset(routinen, handle)
2544
2545 CALL cp_fm_create(fm_ikp_mo_re, fm_gamma%matrix_struct)
2546
2547 CALL fm_gamma_ao_to_cfm_ikp_mo(fm_gamma, fm_ikp_mo_re, ikp, qs_env, bs_env, cfm_mos_ikp)
2548
2549 CALL cp_fm_get_diag(fm_ikp_mo_re, array_ikp_n)
2550
2551 CALL cp_fm_release(fm_ikp_mo_re)
2552
2553 CALL timestop(handle)
2554
2555 END SUBROUTINE to_ikp_and_mo
2556
2557! **************************************************************************************************
2558!> \brief ...
2559!> \param fm_Gamma ...
2560!> \param fm_ikp_mo_re ...
2561!> \param ikp ...
2562!> \param qs_env ...
2563!> \param bs_env ...
2564!> \param cfm_mos_ikp ...
2565! **************************************************************************************************
2566 SUBROUTINE fm_gamma_ao_to_cfm_ikp_mo(fm_Gamma, fm_ikp_mo_re, ikp, qs_env, bs_env, cfm_mos_ikp)
2567 TYPE(cp_fm_type) :: fm_gamma, fm_ikp_mo_re
2568 INTEGER :: ikp
2569 TYPE(qs_environment_type), POINTER :: qs_env
2570 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2571 TYPE(cp_cfm_type) :: cfm_mos_ikp
2572
2573 CHARACTER(LEN=*), PARAMETER :: routinen = 'fm_Gamma_ao_to_cfm_ikp_mo'
2574
2575 INTEGER :: handle, nmo
2576 TYPE(cp_cfm_type) :: cfm_ikp_ao, cfm_ikp_mo, cfm_tmp
2577
2578 CALL timeset(routinen, handle)
2579
2580 CALL cp_cfm_create(cfm_ikp_ao, fm_gamma%matrix_struct)
2581 CALL cp_cfm_create(cfm_ikp_mo, fm_gamma%matrix_struct)
2582 CALL cp_cfm_create(cfm_tmp, fm_gamma%matrix_struct)
2583
2584 ! get cfm_µν(k_i) from fm_µν(k=0)
2585 CALL cfm_ikp_from_fm_gamma(cfm_ikp_ao, fm_gamma, ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2586
2587 nmo = bs_env%n_ao
2588 CALL parallel_gemm('N', 'N', nmo, nmo, nmo, z_one, cfm_ikp_ao, cfm_mos_ikp, z_zero, cfm_tmp)
2589 CALL parallel_gemm('C', 'N', nmo, nmo, nmo, z_one, cfm_mos_ikp, cfm_tmp, z_zero, cfm_ikp_mo)
2590
2591 CALL cp_cfm_to_fm(cfm_ikp_mo, fm_ikp_mo_re)
2592
2593 CALL cp_cfm_release(cfm_ikp_mo)
2594 CALL cp_cfm_release(cfm_ikp_ao)
2595 CALL cp_cfm_release(cfm_tmp)
2596
2597 CALL timestop(handle)
2598
2599 END SUBROUTINE fm_gamma_ao_to_cfm_ikp_mo
2600
2601! **************************************************************************************************
2602!> \brief Computes bounds (AO or RI) for given atom intervals atoms_1 and atoms_2 from indices_min
2603!> and indices_max and returns them in bounds_out.
2604!> In case, atoms_3 and indices_3 are given, the bounds are computed as the intersection
2605!> \param bounds_out Bounds to be computed
2606!> \param atoms_1 First atom interval
2607!> \param atoms_2 Second atom interval
2608!> \param indices_min Minimum indices for each atom pair (typically from bs_env,
2609!> computed in get_i_j_atom_ranges in gw_utils.F, e.g. bs_env%min_RI_idx_from_AO_AO_atom)
2610!> \param indices_max Maximum indices for each atom pair (typically from bs_env,
2611!> computed in get_i_j_atom_ranges in gw_utils.F)
2612!> \param atoms_3 (Optional) Third atom interval for intersection
2613!> \param indices_3_start (Optional) Indices for third atom interval for intersection
2614!> \param indices_3_end (Optional) Indices for third atom interval for intersection
2615! **************************************************************************************************
2616 SUBROUTINE get_bounds_from_atoms(bounds_out, atoms_1, atoms_2, indices_min, indices_max, &
2617 atoms_3, indices_3_start, indices_3_end)
2618
2619 INTEGER, DIMENSION(2), INTENT(OUT) :: bounds_out
2620 INTEGER, DIMENSION(2), INTENT(IN) :: atoms_1, atoms_2
2621 INTEGER, DIMENSION(:, :) :: indices_min, indices_max
2622 INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: atoms_3
2623 INTEGER, DIMENSION(:), OPTIONAL :: indices_3_start, indices_3_end
2624
2625 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_bounds_from_atoms'
2626
2627 INTEGER :: handle, i_at, j_at
2628
2629 CALL timeset(routinen, handle)
2630 bounds_out(1) = huge(0)
2631 bounds_out(2) = -1
2632 !Loop over all atoms in the two intervals and find min/max indices
2633 DO i_at = atoms_1(1), atoms_1(2)
2634 DO j_at = atoms_2(1), atoms_2(2)
2635 bounds_out(1) = min(bounds_out(1), indices_min(i_at, j_at))
2636 bounds_out(2) = max(bounds_out(2), indices_max(i_at, j_at))
2637 END DO
2638 END DO
2639
2640 IF (PRESENT(atoms_3) .AND. PRESENT(indices_3_start) .AND. PRESENT(indices_3_end)) THEN
2641 bounds_out(1) = max(bounds_out(1), indices_3_start(atoms_3(1)))
2642 bounds_out(2) = min(bounds_out(2), indices_3_end(atoms_3(2)))
2643 END IF
2644
2645 CALL timestop(handle)
2646
2647 END SUBROUTINE get_bounds_from_atoms
2648
2649END 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:97
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:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
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:200
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:1352
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:840
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:630
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:788
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:943
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1049
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:692
cp_dbcsr_api::dbcsr_iterator_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:970
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1011
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1203
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1141
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:253
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_reserve_all_blocks
subroutine, public dbcsr_reserve_all_blocks(matrix)
Reserves all blocks.
Definition cp_dbcsr_contrib.F:295
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:311
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:122
cp_files::file_exists
logical function, public file_exists(file_name)
Checks if file exists, considering also the file discovery mechanism.
Definition cp_files.F:504
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_scale_and_add
subroutine, public cp_fm_scale_and_add(alpha, matrix_a, beta, matrix_b)
calc A <- alpha*A + beta*B optimized for alpha == 1.0 (just add beta*B) and beta == 0....
Definition cp_fm_basic_linalg.F:172
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:591
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:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
cp_fm_types::cp_fm_write_unformatted
subroutine, public cp_fm_write_unformatted(fm, unit)
...
Definition cp_fm_types.F:2224
cp_fm_types::cp_fm_read_unformatted
subroutine, public cp_fm_read_unformatted(fm, unit)
...
Definition cp_fm_types.F:2455
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:556
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::delete_unnecessary_files
subroutine, public delete_unnecessary_files(bs_env)
...
Definition gw_large_cell_gamma.F:2370
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:2261
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:115
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:2437
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:1634
gw_large_cell_gamma::fm_read
subroutine, public fm_read(fm, bs_env, mat_name, idx)
...
Definition gw_large_cell_gamma.F:346
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:794
gw_large_cell_gamma::write_matrix
subroutine, public write_matrix(matrix, matrix_index, matrix_name, fm, qs_env)
...
Definition gw_large_cell_gamma.F:468
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:551
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:618
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:3204
gw_utils::de_init_bs_env
subroutine, public de_init_bs_env(bs_env)
...
Definition gw_utils.F:240
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:3268
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::rtp_method_bse
integer, parameter, public rtp_method_bse
Definition input_constants.F:970
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:153
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:3755
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:2367
post_scf_bandstructure_utils::get_all_vbm_cbm_bandgaps
subroutine, public get_all_vbm_cbm_bandgaps(bs_env)
...
Definition post_scf_bandstructure_utils.F:2856
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:2496
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:530
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:115
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:170
particle_types::particle_type
Definition particle_types.F:35
post_scf_bandstructure_types::post_scf_bandstructure_type
Definition post_scf_bandstructure_types.F:84
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177