Line data Source code
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 : ! **************************************************************************************************
15 : MODULE gw_large_cell_gamma
16 : USE atomic_kind_types, ONLY: atomic_kind_type
17 : USE bibliography, ONLY: Graml2024,&
18 : cite_reference
19 : USE cell_types, ONLY: cell_type,&
20 : get_cell,&
21 : pbc
22 : USE constants_operator, ONLY: operator_coulomb
23 : USE cp_cfm_basic_linalg, ONLY: cp_cfm_uplo_to_full
24 : USE cp_cfm_cholesky, ONLY: cp_cfm_cholesky_decompose,&
25 : cp_cfm_cholesky_invert
26 : USE cp_cfm_diag, ONLY: cp_cfm_geeig
27 : USE cp_cfm_types, ONLY: cp_cfm_create,&
28 : cp_cfm_get_info,&
29 : cp_cfm_release,&
30 : cp_cfm_to_cfm,&
31 : cp_cfm_to_fm,&
32 : cp_cfm_type,&
33 : cp_fm_to_cfm
34 : USE cp_dbcsr_api, ONLY: &
35 : dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_block_p, &
36 : dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
37 : dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_release, dbcsr_set, &
38 : dbcsr_type
39 : USE cp_dbcsr_contrib, ONLY: dbcsr_reserve_all_blocks
40 : USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
41 : copy_fm_to_dbcsr,&
42 : dbcsr_deallocate_matrix_set
43 : USE cp_files, ONLY: close_file,&
44 : open_file
45 : USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
46 : USE cp_fm_diag, ONLY: cp_fm_power
47 : USE cp_fm_types, ONLY: &
48 : cp_fm_create, cp_fm_get_diag, cp_fm_get_info, cp_fm_read_unformatted, cp_fm_release, &
49 : cp_fm_set_all, cp_fm_to_fm, cp_fm_type, cp_fm_write_unformatted
50 : USE cp_log_handling, ONLY: cp_get_default_logger,&
51 : cp_logger_type
52 : USE cp_output_handling, ONLY: cp_p_file,&
53 : cp_print_key_should_output,&
54 : cp_print_key_unit_nr
55 : USE dbt_api, ONLY: dbt_clear,&
56 : dbt_contract,&
57 : dbt_copy,&
58 : dbt_create,&
59 : dbt_destroy,&
60 : dbt_filter,&
61 : dbt_type
62 : USE gw_communication, ONLY: fm_to_local_tensor,&
63 : local_dbt_to_global_mat
64 : USE gw_utils, ONLY: analyt_conti_and_print,&
65 : de_init_bs_env,&
66 : time_to_freq
67 : USE input_constants, ONLY: rtp_method_bse
68 : USE input_section_types, ONLY: section_vals_type
69 : USE kinds, ONLY: default_path_length,&
70 : dp,&
71 : int_8
72 : USE kpoint_coulomb_2c, ONLY: build_2c_coulomb_matrix_kp
73 : USE kpoint_types, ONLY: kpoint_type
74 : USE machine, ONLY: m_walltime
75 : USE mathconstants, ONLY: twopi,&
76 : z_one,&
77 : z_zero
78 : USE message_passing, ONLY: mp_file_delete
79 : USE mp2_ri_2c, ONLY: RI_2c_integral_mat
80 : USE parallel_gemm_api, ONLY: parallel_gemm
81 : USE particle_types, ONLY: particle_type
82 : USE post_scf_bandstructure_types, ONLY: post_scf_bandstructure_type
83 : USE post_scf_bandstructure_utils, ONLY: MIC_contribution_from_ikp,&
84 : cfm_ikp_from_fm_Gamma,&
85 : get_all_VBM_CBM_bandgaps
86 : USE qs_environment_types, ONLY: get_qs_env,&
87 : qs_environment_type
88 : USE qs_kind_types, ONLY: qs_kind_type
89 : USE qs_tensors, ONLY: build_3c_integrals
90 : USE rpa_gw_kpoints_util, ONLY: cp_cfm_power
91 : #include "./base/base_uses.f90"
92 :
93 : IMPLICIT NONE
94 :
95 : PRIVATE
96 :
97 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_large_cell_gamma'
98 :
99 : PUBLIC :: gw_calc_large_cell_Gamma, &
100 : compute_3c_integrals, G_occ_vir, fm_read, write_matrix, &
101 : fill_fm_Sigma_c_Gamma_time, delete_unnecessary_files, &
102 : multiply_fm_W_MIC_time_with_Minv_Gamma, get_W_MIC, &
103 : create_fm_W_MIC_time, Fourier_transform_w_to_t, &
104 : compute_fm_chi_Gamma_freq, compute_QP_energies, fm_write
105 :
106 : CONTAINS
107 :
108 : ! **************************************************************************************************
109 : !> \brief Perform GW band structure calculation
110 : !> \param qs_env ...
111 : !> \param bs_env ...
112 : !> \par History
113 : !> * 07.2023 created [Jan Wilhelm]
114 : ! **************************************************************************************************
115 24 : SUBROUTINE gw_calc_large_cell_Gamma(qs_env, bs_env)
116 : TYPE(qs_environment_type), POINTER :: qs_env
117 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
118 :
119 : CHARACTER(LEN=*), PARAMETER :: routineN = 'gw_calc_large_cell_Gamma'
120 :
121 : INTEGER :: handle
122 24 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma, fm_W_MIC_time
123 24 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time
124 :
125 24 : CALL timeset(routineN, handle)
126 :
127 24 : CALL cite_reference(Graml2024)
128 :
129 : ! G^occ_µλ(i|τ|,k=0) = sum_n^occ C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0)
130 : ! G^vir_µλ(i|τ|,k=0) = sum_n^vir C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0)
131 : ! χ_PQ(iτ,k=0) = sum_λν [sum_µ (µν|P) G^occ_µλ(i|τ|)] [sum_σ (σλ|Q) G^vir_σν(i|τ|)]
132 24 : CALL get_mat_chi_Gamma_tau(bs_env, qs_env, bs_env%mat_chi_Gamma_tau)
133 :
134 : ! χ_PQ(iτ,k=0) -> χ_PQ(iω,k) -> ε_PQ(iω,k) -> W_PQ(iω,k) -> W^MIC_PQ(iτ) -> M^-1*W^MIC*M^-1
135 24 : CALL get_W_MIC(bs_env, qs_env, bs_env%mat_chi_Gamma_tau, fm_W_MIC_time)
136 :
137 : ! D_µν = sum_n^occ C_µn(k=0) C_νn(k=0), V^trunc_PQ = sum_cell_R <phi_P,0|V^trunc|phi_Q,R>
138 : ! Σ^x_λσ(k=0) = sum_νQ [sum_P (νσ|P) V^trunc_PQ] [sum_µ (λµ|Q) D_µν)]
139 24 : CALL get_Sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
140 :
141 : ! Σ^c_λσ(iτ,k=0) = sum_νQ [sum_P (νσ|P) W^MIC_PQ(iτ)] [sum_µ (λµ|Q) G^occ_µν(i|τ|)], τ < 0
142 : ! Σ^c_λσ(iτ,k=0) = sum_νQ [sum_P (νσ|P) W^MIC_PQ(iτ)] [sum_µ (λµ|Q) G^vir_µν(i|τ|)], τ > 0
143 24 : CALL get_Sigma_c(bs_env, qs_env, fm_W_MIC_time, fm_Sigma_c_Gamma_time)
144 :
145 : ! Σ^c_λσ(iτ,k=0) -> Σ^c_nn(ϵ,k); ϵ_nk^GW = ϵ_nk^DFT + Σ^c_nn(ϵ,k) + Σ^x_nn(k) - v^xc_nn(k)
146 24 : CALL compute_QP_energies(bs_env, qs_env, fm_Sigma_x_Gamma, fm_Sigma_c_Gamma_time)
147 :
148 24 : CALL de_init_bs_env(bs_env)
149 :
150 24 : CALL timestop(handle)
151 :
152 24 : END SUBROUTINE gw_calc_large_cell_Gamma
153 :
154 : ! **************************************************************************************************
155 : !> \brief ...
156 : !> \param bs_env ...
157 : !> \param qs_env ...
158 : !> \param mat_chi_Gamma_tau ...
159 : ! **************************************************************************************************
160 24 : SUBROUTINE get_mat_chi_Gamma_tau(bs_env, qs_env, mat_chi_Gamma_tau)
161 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
162 : TYPE(qs_environment_type), POINTER :: qs_env
163 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
164 :
165 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_mat_chi_Gamma_tau'
166 :
167 : INTEGER :: handle, i_intval_idx, i_t, inner_loop_atoms_interval_index, ispin, j_intval_idx
168 : INTEGER(KIND=int_8) :: flop
169 : INTEGER, DIMENSION(2) :: bounds_P, bounds_Q, i_atoms, IL_atoms, &
170 : j_atoms
171 : INTEGER, DIMENSION(2, 2) :: bounds_comb
172 : LOGICAL :: dist_too_long_i, dist_too_long_j
173 : REAL(KIND=dp) :: t1, tau
174 600 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, &
175 408 : t_3c_for_Gvir, t_3c_x_Gocc, &
176 408 : t_3c_x_Gocc_2, t_3c_x_Gvir, &
177 216 : t_3c_x_Gvir_2
178 :
179 24 : CALL timeset(routineN, handle)
180 :
181 388 : DO i_t = 1, bs_env%num_time_freq_points
182 :
183 364 : t1 = m_walltime()
184 :
185 364 : IF (bs_env%read_chi(i_t)) THEN
186 :
187 0 : CALL fm_read(bs_env%fm_RI_RI, bs_env, bs_env%chi_name, i_t)
188 :
189 : CALL copy_fm_to_dbcsr(bs_env%fm_RI_RI, mat_chi_Gamma_tau(i_t)%matrix, &
190 0 : keep_sparsity=.FALSE.)
191 :
192 0 : IF (bs_env%unit_nr > 0) THEN
193 : WRITE (bs_env%unit_nr, '(T2,A,I5,A,I3,A,F10.1,A)') &
194 0 : 'Read χ(iτ,k=0) from file for time point ', i_t, ' /', &
195 0 : bs_env%num_time_freq_points, &
196 0 : ', Execution time', m_walltime() - t1, ' s'
197 : END IF
198 :
199 : CYCLE
200 :
201 : END IF
202 :
203 364 : IF (.NOT. bs_env%calc_chi(i_t)) CYCLE
204 :
205 : CALL create_tensors_chi(t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, t_3c_for_Gvir, &
206 264 : t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2, bs_env)
207 :
208 : ! 1. compute G^occ and G^vir
209 : ! Background: G^σ(iτ) = G^occ,σ(iτ) * Θ(-τ) + G^vir,σ(iτ) * Θ(τ), σ ∈ {↑,↓}
210 : ! G^occ,σ_µλ(i|τ|,k=0) = sum_n^occ C^σ_µn(k=0) e^(-|(ϵ^σ_nk=0-ϵ_F)τ|) C^σ_λn(k=0)
211 : ! G^vir,σ_µλ(i|τ|,k=0) = sum_n^vir C^σ_µn(k=0) e^(-|(ϵ^σ_nk=0-ϵ_F)τ|) C^σ_λn(k=0)
212 264 : tau = bs_env%imag_time_points(i_t)
213 :
214 548 : DO ispin = 1, bs_env%n_spin
215 284 : CALL G_occ_vir(bs_env, tau, bs_env%fm_Gocc, ispin, occ=.TRUE., vir=.FALSE.)
216 284 : CALL G_occ_vir(bs_env, tau, bs_env%fm_Gvir, ispin, occ=.FALSE., vir=.TRUE.)
217 :
218 : CALL fm_to_local_tensor(bs_env%fm_Gocc, bs_env%mat_ao_ao%matrix, &
219 : bs_env%mat_ao_ao_tensor%matrix, t_2c_Gocc, bs_env, &
220 284 : bs_env%atoms_j_t_group)
221 : CALL fm_to_local_tensor(bs_env%fm_Gvir, bs_env%mat_ao_ao%matrix, &
222 : bs_env%mat_ao_ao_tensor%matrix, t_2c_Gvir, bs_env, &
223 284 : bs_env%atoms_i_t_group)
224 :
225 : ! every group has its own range of i_atoms and j_atoms; only deal with a
226 : ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
227 832 : DO i_intval_idx = 1, bs_env%n_intervals_i
228 852 : DO j_intval_idx = 1, bs_env%n_intervals_j
229 852 : i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
230 852 : j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
231 :
232 284 : IF (bs_env%skip_chi(i_intval_idx, j_intval_idx)) THEN
233 : ! Do that only after first timestep to avoid skips due to vanishing G
234 : ! caused by gaps
235 14 : IF (i_t == 2) THEN
236 0 : bs_env%n_skip_chi = bs_env%n_skip_chi + 1
237 : END IF
238 : CYCLE
239 : END IF
240 :
241 540 : DO inner_loop_atoms_interval_index = 1, bs_env%n_intervals_inner_loop_atoms
242 :
243 810 : IL_atoms = bs_env%inner_loop_atom_intervals(1:2, inner_loop_atoms_interval_index)
244 : ! Idea: Use sparsity in 3c integrals behind χ_PQ(iτ,k=0)
245 : ! -> λ bounds from j_atoms -> sparse in IL_atoms through σ in
246 : ! N_Qλν(iτ) = sum_σ (Qλ|σ) G^vir_νσ(i|τ|,k=0)
247 : ! -> ν bounds from i_atoms -> sparse in IL_atoms through µ in
248 : ! M_Pνλ(iτ) = sum_µ (Pν|µ) G^occ_λµ(i|τ|,k=0)
249 270 : CALL check_dist(i_atoms, IL_atoms, qs_env, bs_env, dist_too_long_i)
250 270 : CALL check_dist(j_atoms, IL_atoms, qs_env, bs_env, dist_too_long_j)
251 270 : IF (.NOT. dist_too_long_i) THEN
252 : ! 2. compute 3-center integrals (Pν|µ) ("|": truncated Coulomb operator)
253 : CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_Gocc, &
254 270 : atoms_AO_1=i_atoms, atoms_AO_2=IL_atoms)
255 : ! 3. tensor operation M_Pνλ(iτ) = sum_µ (Pν|µ) G^occ_λµ(i|τ|,k=0)
256 : CALL G_times_3c(t_3c_for_Gocc, t_2c_Gocc, t_3c_x_Gocc, bs_env, &
257 270 : j_atoms, i_atoms, IL_atoms)
258 : END IF
259 540 : IF (.NOT. dist_too_long_j) THEN
260 : ! 4. compute 3-center integrals (Qλ|σ) ("|": truncated Coulomb operator)
261 : CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_Gvir, &
262 270 : atoms_AO_1=j_atoms, atoms_AO_2=IL_atoms)
263 : ! 5. tensor operation N_Qλν(iτ) = sum_σ (Qλ|σ) G^vir_νσ(i|τ|,k=0)
264 : CALL G_times_3c(t_3c_for_Gvir, t_2c_Gvir, t_3c_x_Gvir, bs_env, &
265 270 : i_atoms, j_atoms, IL_atoms)
266 : END IF
267 : END DO ! IL_atoms
268 :
269 : ! 6. reorder tensors: M_Pνλ -> M_Pλν
270 270 : CALL dbt_copy(t_3c_x_Gocc, t_3c_x_Gocc_2, move_data=.TRUE., order=[1, 3, 2])
271 270 : CALL dbt_copy(t_3c_x_Gvir, t_3c_x_Gvir_2, move_data=.TRUE.)
272 :
273 : ! 7. tensor operation χ_PQ(iτ,k=0) = sum_λν M_Pλν(iτ) N_Qλν(iτ),
274 : ! Bounds:
275 : ! "comb" (combined index)
276 : ! -> λ bounds from j_atoms
277 : ! -> ν bounds from i_atoms
278 : ! P -> sparse in ν (see 3.)
279 : ! Q -> sparse in λ (see 5.)
280 : bounds_comb(1:2, 1) = [bs_env%i_ao_start_from_atom(j_atoms(1)), &
281 810 : bs_env%i_ao_end_from_atom(j_atoms(2))]
282 : bounds_comb(1:2, 2) = [bs_env%i_ao_start_from_atom(i_atoms(1)), &
283 810 : bs_env%i_ao_end_from_atom(i_atoms(2))]
284 :
285 : CALL get_bounds_from_atoms(bounds_P, i_atoms, [1, bs_env%n_atom], &
286 : bs_env%min_RI_idx_from_AO_AO_atom, &
287 810 : bs_env%max_RI_idx_from_AO_AO_atom)
288 : CALL get_bounds_from_atoms(bounds_Q, [1, bs_env%n_atom], j_atoms, &
289 : bs_env%min_RI_idx_from_AO_AO_atom, &
290 810 : bs_env%max_RI_idx_from_AO_AO_atom)
291 :
292 270 : IF (bounds_Q(1) > bounds_Q(2) .OR. bounds_P(1) > bounds_P(2)) THEN
293 0 : flop = 0_int_8
294 : ELSE
295 : CALL dbt_contract(alpha=bs_env%spin_degeneracy, &
296 : tensor_1=t_3c_x_Gocc_2, tensor_2=t_3c_x_Gvir_2, &
297 : beta=1.0_dp, tensor_3=bs_env%t_chi, &
298 : contract_1=[2, 3], notcontract_1=[1], map_1=[1], &
299 : contract_2=[2, 3], notcontract_2=[1], map_2=[2], &
300 : bounds_1=bounds_comb, &
301 : bounds_2=bounds_P, &
302 : bounds_3=bounds_Q, &
303 : filter_eps=bs_env%eps_filter, move_data=.FALSE., flop=flop, &
304 : unit_nr=bs_env%unit_nr_contract, &
305 270 : log_verbose=bs_env%print_contract_verbose)
306 : END IF
307 554 : IF (flop == 0_int_8) bs_env%skip_chi(i_intval_idx, j_intval_idx) = .TRUE.
308 :
309 : END DO ! j_atoms
310 : END DO ! i_atoms
311 : END DO ! ispin
312 :
313 : ! 8. communicate data of χ_PQ(iτ,k=0) in tensor bs_env%t_chi (which local in the
314 : ! subgroup) to the global dbcsr matrix mat_chi_Gamma_tau (which stores
315 : ! χ_PQ(iτ,k=0) for all time points)
316 : CALL local_dbt_to_global_mat(bs_env%t_chi, bs_env%mat_RI_RI_tensor%matrix, &
317 264 : mat_chi_Gamma_tau(i_t)%matrix, bs_env%para_env)
318 :
319 : CALL write_matrix(mat_chi_Gamma_tau(i_t)%matrix, i_t, bs_env%chi_name, &
320 264 : bs_env%fm_RI_RI, qs_env)
321 :
322 : CALL destroy_tensors_chi(t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, t_3c_for_Gvir, &
323 264 : t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2)
324 :
325 288 : IF (bs_env%unit_nr > 0) THEN
326 : WRITE (bs_env%unit_nr, '(T2,A,I13,A,I3,A,F10.1,A)') &
327 132 : 'Computed χ(iτ,k=0) for time point', i_t, ' /', bs_env%num_time_freq_points, &
328 264 : ', Execution time', m_walltime() - t1, ' s'
329 : END IF
330 :
331 : END DO ! i_t
332 :
333 24 : IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
334 :
335 24 : CALL timestop(handle)
336 :
337 24 : END SUBROUTINE get_mat_chi_Gamma_tau
338 :
339 : ! **************************************************************************************************
340 : !> \brief ...
341 : !> \param fm ...
342 : !> \param bs_env ...
343 : !> \param mat_name ...
344 : !> \param idx ...
345 : ! **************************************************************************************************
346 352 : SUBROUTINE fm_read(fm, bs_env, mat_name, idx)
347 : TYPE(cp_fm_type) :: fm
348 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
349 : CHARACTER(LEN=*) :: mat_name
350 : INTEGER :: idx
351 :
352 : CHARACTER(LEN=*), PARAMETER :: routineN = 'fm_read'
353 :
354 : CHARACTER(LEN=default_path_length) :: f_chi
355 : INTEGER :: handle, unit_nr
356 :
357 352 : CALL timeset(routineN, handle)
358 :
359 352 : unit_nr = -1
360 352 : IF (bs_env%para_env%is_source()) THEN
361 :
362 176 : IF (idx < 10) THEN
363 87 : WRITE (f_chi, '(3A,I1,A)') TRIM(bs_env%prefix), TRIM(mat_name), "_0", idx, ".matrix"
364 89 : ELSE IF (idx < 100) THEN
365 89 : WRITE (f_chi, '(3A,I2,A)') TRIM(bs_env%prefix), TRIM(mat_name), "_", idx, ".matrix"
366 : ELSE
367 0 : CPABORT('Please implement more than 99 time/frequency points.')
368 : END IF
369 :
370 : CALL open_file(file_name=TRIM(f_chi), file_action="READ", file_form="UNFORMATTED", &
371 176 : file_position="REWIND", file_status="OLD", unit_number=unit_nr)
372 :
373 : END IF
374 :
375 352 : CALL cp_fm_read_unformatted(fm, unit_nr)
376 :
377 352 : IF (bs_env%para_env%is_source()) CALL close_file(unit_number=unit_nr)
378 :
379 352 : CALL timestop(handle)
380 :
381 352 : END SUBROUTINE fm_read
382 :
383 : ! **************************************************************************************************
384 : !> \brief ...
385 : !> \param t_2c_Gocc ...
386 : !> \param t_2c_Gvir ...
387 : !> \param t_3c_for_Gocc ...
388 : !> \param t_3c_for_Gvir ...
389 : !> \param t_3c_x_Gocc ...
390 : !> \param t_3c_x_Gvir ...
391 : !> \param t_3c_x_Gocc_2 ...
392 : !> \param t_3c_x_Gvir_2 ...
393 : !> \param bs_env ...
394 : ! **************************************************************************************************
395 264 : SUBROUTINE create_tensors_chi(t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, t_3c_for_Gvir, &
396 : t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2, bs_env)
397 :
398 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, &
399 : t_3c_for_Gvir, t_3c_x_Gocc, &
400 : t_3c_x_Gvir, t_3c_x_Gocc_2, &
401 : t_3c_x_Gvir_2
402 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
403 :
404 : CHARACTER(LEN=*), PARAMETER :: routineN = 'create_tensors_chi'
405 :
406 : INTEGER :: handle
407 :
408 264 : CALL timeset(routineN, handle)
409 :
410 264 : CALL dbt_create(bs_env%t_G, t_2c_Gocc, name="Gocc 2c (AO|AO)")
411 264 : CALL dbt_create(bs_env%t_G, t_2c_Gvir, name="Gvir 2c (AO|AO)")
412 264 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_Gocc, name="Gocc 3c (RI AO|AO)")
413 264 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_Gvir, name="Gvir 3c (RI AO|AO)")
414 264 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_Gocc, name="xGocc 3c (RI AO|AO)")
415 264 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_Gvir, name="xGvir 3c (RI AO|AO)")
416 264 : CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_Gocc_2, name="x2Gocc 3c (RI AO|AO)")
417 264 : CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_Gvir_2, name="x2Gvir 3c (RI AO|AO)")
418 :
419 264 : CALL timestop(handle)
420 :
421 264 : END SUBROUTINE create_tensors_chi
422 :
423 : ! **************************************************************************************************
424 : !> \brief ...
425 : !> \param t_2c_Gocc ...
426 : !> \param t_2c_Gvir ...
427 : !> \param t_3c_for_Gocc ...
428 : !> \param t_3c_for_Gvir ...
429 : !> \param t_3c_x_Gocc ...
430 : !> \param t_3c_x_Gvir ...
431 : !> \param t_3c_x_Gocc_2 ...
432 : !> \param t_3c_x_Gvir_2 ...
433 : ! **************************************************************************************************
434 264 : SUBROUTINE destroy_tensors_chi(t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, t_3c_for_Gvir, &
435 : t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2)
436 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, &
437 : t_3c_for_Gvir, t_3c_x_Gocc, &
438 : t_3c_x_Gvir, t_3c_x_Gocc_2, &
439 : t_3c_x_Gvir_2
440 :
441 : CHARACTER(LEN=*), PARAMETER :: routineN = 'destroy_tensors_chi'
442 :
443 : INTEGER :: handle
444 :
445 264 : CALL timeset(routineN, handle)
446 :
447 264 : CALL dbt_destroy(t_2c_Gocc)
448 264 : CALL dbt_destroy(t_2c_Gvir)
449 264 : CALL dbt_destroy(t_3c_for_Gocc)
450 264 : CALL dbt_destroy(t_3c_for_Gvir)
451 264 : CALL dbt_destroy(t_3c_x_Gocc)
452 264 : CALL dbt_destroy(t_3c_x_Gvir)
453 264 : CALL dbt_destroy(t_3c_x_Gocc_2)
454 264 : CALL dbt_destroy(t_3c_x_Gvir_2)
455 :
456 264 : CALL timestop(handle)
457 :
458 264 : END SUBROUTINE destroy_tensors_chi
459 :
460 : ! **************************************************************************************************
461 : !> \brief ...
462 : !> \param matrix ...
463 : !> \param matrix_index ...
464 : !> \param matrix_name ...
465 : !> \param fm ...
466 : !> \param qs_env ...
467 : ! **************************************************************************************************
468 852 : SUBROUTINE write_matrix(matrix, matrix_index, matrix_name, fm, qs_env)
469 : TYPE(dbcsr_type) :: matrix
470 : INTEGER :: matrix_index
471 : CHARACTER(LEN=*) :: matrix_name
472 : TYPE(cp_fm_type), INTENT(IN), POINTER :: fm
473 : TYPE(qs_environment_type), POINTER :: qs_env
474 :
475 : CHARACTER(LEN=*), PARAMETER :: routineN = 'write_matrix'
476 :
477 : INTEGER :: handle
478 :
479 852 : CALL timeset(routineN, handle)
480 :
481 852 : CALL cp_fm_set_all(fm, 0.0_dp)
482 :
483 852 : CALL copy_dbcsr_to_fm(matrix, fm)
484 :
485 852 : CALL fm_write(fm, matrix_index, matrix_name, qs_env)
486 :
487 852 : CALL timestop(handle)
488 :
489 852 : END SUBROUTINE write_matrix
490 :
491 : ! **************************************************************************************************
492 : !> \brief ...
493 : !> \param fm ...
494 : !> \param matrix_index ...
495 : !> \param matrix_name ...
496 : !> \param qs_env ...
497 : ! **************************************************************************************************
498 1126 : SUBROUTINE fm_write(fm, matrix_index, matrix_name, qs_env)
499 : TYPE(cp_fm_type) :: fm
500 : INTEGER :: matrix_index
501 : CHARACTER(LEN=*) :: matrix_name
502 : TYPE(qs_environment_type), POINTER :: qs_env
503 :
504 : CHARACTER(LEN=*), PARAMETER :: key = 'PROPERTIES%BANDSTRUCTURE%GW%PRINT%RESTART', &
505 : routineN = 'fm_write'
506 :
507 : CHARACTER(LEN=default_path_length) :: filename
508 : INTEGER :: handle, unit_nr
509 : TYPE(cp_logger_type), POINTER :: logger
510 : TYPE(section_vals_type), POINTER :: input
511 :
512 1126 : CALL timeset(routineN, handle)
513 :
514 1126 : CALL get_qs_env(qs_env, input=input)
515 :
516 1126 : logger => cp_get_default_logger()
517 :
518 1126 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, key), cp_p_file)) THEN
519 :
520 944 : IF (matrix_index < 10) THEN
521 456 : WRITE (filename, '(3A,I1)') "RESTART_", matrix_name, "_0", matrix_index
522 488 : ELSE IF (matrix_index < 100) THEN
523 488 : WRITE (filename, '(3A,I2)') "RESTART_", matrix_name, "_", matrix_index
524 : ELSE
525 0 : CPABORT('Please implement more than 99 time/frequency points.')
526 : END IF
527 :
528 : unit_nr = cp_print_key_unit_nr(logger, input, key, extension=".matrix", &
529 : file_form="UNFORMATTED", middle_name=TRIM(filename), &
530 944 : file_position="REWIND", file_action="WRITE")
531 :
532 944 : CALL cp_fm_write_unformatted(fm, unit_nr)
533 944 : IF (unit_nr > 0) THEN
534 472 : CALL close_file(unit_nr)
535 : END IF
536 : END IF
537 :
538 1126 : CALL timestop(handle)
539 :
540 1126 : END SUBROUTINE fm_write
541 :
542 : ! **************************************************************************************************
543 : !> \brief ...
544 : !> \param bs_env ...
545 : !> \param tau ...
546 : !> \param fm_G_Gamma ...
547 : !> \param ispin ...
548 : !> \param occ ...
549 : !> \param vir ...
550 : ! **************************************************************************************************
551 3376 : SUBROUTINE G_occ_vir(bs_env, tau, fm_G_Gamma, ispin, occ, vir)
552 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
553 : REAL(KIND=dp) :: tau
554 : TYPE(cp_fm_type) :: fm_G_Gamma
555 : INTEGER :: ispin
556 : LOGICAL :: occ, vir
557 :
558 : CHARACTER(LEN=*), PARAMETER :: routineN = 'G_occ_vir'
559 :
560 : INTEGER :: handle, homo, i_row_local, j_col, &
561 : j_col_local, n_mo, ncol_local, &
562 : nrow_local
563 1688 : INTEGER, DIMENSION(:), POINTER :: col_indices
564 : REAL(KIND=dp) :: tau_E
565 :
566 1688 : CALL timeset(routineN, handle)
567 :
568 1688 : CPASSERT(occ .NEQV. vir)
569 :
570 : CALL cp_fm_get_info(matrix=bs_env%fm_work_mo(1), &
571 : nrow_local=nrow_local, &
572 : ncol_local=ncol_local, &
573 1688 : col_indices=col_indices)
574 :
575 1688 : n_mo = bs_env%n_ao
576 1688 : homo = bs_env%n_occ(ispin)
577 :
578 1688 : CALL cp_fm_to_fm(bs_env%fm_mo_coeff_Gamma(ispin), bs_env%fm_work_mo(1))
579 :
580 6863 : DO i_row_local = 1, nrow_local
581 62112 : DO j_col_local = 1, ncol_local
582 :
583 55249 : j_col = col_indices(j_col_local)
584 :
585 55249 : tau_E = ABS(tau*0.5_dp*(bs_env%eigenval_scf_Gamma(j_col, ispin) - bs_env%e_fermi(ispin)))
586 :
587 55249 : IF (tau_E < bs_env%stabilize_exp) THEN
588 : bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = &
589 54157 : bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local)*EXP(-tau_E)
590 : ELSE
591 1092 : bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = 0.0_dp
592 : END IF
593 :
594 60424 : IF ((occ .AND. j_col > homo) .OR. (vir .AND. j_col <= homo)) THEN
595 27897 : bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = 0.0_dp
596 : END IF
597 :
598 : END DO
599 : END DO
600 :
601 : CALL parallel_gemm(transa="N", transb="T", m=n_mo, n=n_mo, k=n_mo, alpha=1.0_dp, &
602 : matrix_a=bs_env%fm_work_mo(1), matrix_b=bs_env%fm_work_mo(1), &
603 1688 : beta=0.0_dp, matrix_c=fm_G_Gamma)
604 :
605 1688 : CALL timestop(handle)
606 :
607 1688 : END SUBROUTINE G_occ_vir
608 :
609 : ! **************************************************************************************************
610 : !> \brief ...
611 : !> \param qs_env ...
612 : !> \param bs_env ...
613 : !> \param t_3c ...
614 : !> \param atoms_AO_1 ...
615 : !> \param atoms_AO_2 ...
616 : !> \param atoms_RI ...
617 : ! **************************************************************************************************
618 1392 : SUBROUTINE compute_3c_integrals(qs_env, bs_env, t_3c, atoms_AO_1, atoms_AO_2, atoms_RI)
619 : TYPE(qs_environment_type), POINTER :: qs_env
620 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
621 : TYPE(dbt_type) :: t_3c
622 : INTEGER, DIMENSION(2), OPTIONAL :: atoms_AO_1, atoms_AO_2, atoms_RI
623 :
624 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_3c_integrals'
625 :
626 : INTEGER :: handle
627 1392 : TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_array
628 :
629 1392 : CALL timeset(routineN, handle)
630 :
631 : ! free memory (not clear whether memory has been freed previously)
632 1392 : CALL dbt_clear(t_3c)
633 :
634 15312 : ALLOCATE (t_3c_array(1, 1))
635 1392 : CALL dbt_create(t_3c, t_3c_array(1, 1))
636 :
637 : CALL build_3c_integrals(t_3c_array, &
638 : bs_env%eps_filter, &
639 : qs_env, &
640 : bs_env%nl_3c, &
641 : int_eps=bs_env%eps_filter, &
642 : basis_i=bs_env%basis_set_RI, &
643 : basis_j=bs_env%basis_set_AO, &
644 : basis_k=bs_env%basis_set_AO, &
645 : potential_parameter=bs_env%ri_metric, &
646 : bounds_i=atoms_RI, &
647 : bounds_j=atoms_AO_1, &
648 : bounds_k=atoms_AO_2, &
649 1392 : desymmetrize=.FALSE.)
650 :
651 1392 : CALL dbt_filter(t_3c_array(1, 1), bs_env%eps_filter)
652 :
653 1392 : CALL dbt_copy(t_3c_array(1, 1), t_3c, move_data=.TRUE.)
654 :
655 1392 : CALL dbt_destroy(t_3c_array(1, 1))
656 2784 : DEALLOCATE (t_3c_array)
657 :
658 1392 : CALL timestop(handle)
659 :
660 2784 : END SUBROUTINE compute_3c_integrals
661 :
662 : ! **************************************************************************************************
663 : !> \brief ...
664 : !> \param t_3c_for_G ...
665 : !> \param t_G ...
666 : !> \param t_M ...
667 : !> \param bs_env ...
668 : !> \param atoms_AO_1 ...
669 : !> \param atoms_AO_2 ...
670 : !> \param atoms_IL ...
671 : ! **************************************************************************************************
672 540 : SUBROUTINE G_times_3c(t_3c_for_G, t_G, t_M, bs_env, atoms_AO_1, atoms_AO_2, atoms_IL)
673 : TYPE(dbt_type) :: t_3c_for_G, t_G, t_M
674 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
675 : INTEGER, DIMENSION(2) :: atoms_AO_1, atoms_AO_2, atoms_IL
676 :
677 : CHARACTER(LEN=*), PARAMETER :: routineN = 'G_times_3c'
678 :
679 : INTEGER :: handle
680 : INTEGER(KIND=int_8) :: flop
681 : INTEGER, DIMENSION(2) :: bounds_ao_1, bounds_IL
682 : INTEGER, DIMENSION(2, 2) :: bounds_comb
683 :
684 540 : CALL timeset(routineN, handle)
685 :
686 : ! Bounds reduce needed memory and therefore scaling behavior
687 : ! Operations are of the form, e.g, M_Pνλ = sum_µ (Pν|µ) G_λµ
688 : ! "comb" (combined index)
689 : ! -> P sparse in ν and µ
690 : ! -> λ bounds from j_atoms (via atoms_AO_1)
691 : ! µ bounds from inner loop "IL" indices and sparse in P and ν
692 : ! ν bounds from i_atoms (via atoms_AO_2) and sparse in P and µ
693 :
694 : ! µ index
695 : CALL get_bounds_from_atoms(bounds_IL, [1, bs_env%n_atom], atoms_AO_2, &
696 : bs_env%min_AO_idx_from_RI_AO_atom, &
697 : bs_env%max_AO_idx_from_RI_AO_atom, &
698 : atoms_3=atoms_IL, &
699 : indices_3_start=bs_env%i_ao_start_from_atom, &
700 1620 : indices_3_end=bs_env%i_ao_end_from_atom)
701 :
702 : ! P index
703 : CALL get_bounds_from_atoms(bounds_comb(:, 1), atoms_IL, atoms_AO_2, &
704 : bs_env%min_RI_idx_from_AO_AO_atom, &
705 540 : bs_env%max_RI_idx_from_AO_AO_atom)
706 :
707 : ! ν index
708 : CALL get_bounds_from_atoms(bounds_comb(:, 2), [1, bs_env%n_atom], atoms_IL, &
709 : bs_env%min_AO_idx_from_RI_AO_atom, &
710 : bs_env%max_AO_idx_from_RI_AO_atom, &
711 : atoms_3=atoms_AO_2, &
712 : indices_3_start=bs_env%i_ao_start_from_atom, &
713 1620 : indices_3_end=bs_env%i_ao_end_from_atom)
714 :
715 : ! λ index
716 : bounds_ao_1(1:2) = [bs_env%i_ao_start_from_atom(atoms_AO_1(1)), &
717 1620 : bs_env%i_ao_end_from_atom(atoms_AO_1(2))]
718 :
719 540 : IF (bounds_IL(1) > bounds_IL(2) .OR. bounds_comb(1, 2) > bounds_comb(2, 2)) THEN
720 : flop = 0_int_8
721 : ELSE
722 : CALL dbt_contract(alpha=1.0_dp, &
723 : tensor_1=t_3c_for_G, &
724 : tensor_2=t_G, &
725 : beta=1.0_dp, &
726 : tensor_3=t_M, &
727 : contract_1=[3], notcontract_1=[1, 2], map_1=[1, 2], &
728 : contract_2=[2], notcontract_2=[1], map_2=[3], &
729 : bounds_1=bounds_IL, &
730 : bounds_2=bounds_comb, &
731 : bounds_3=bounds_ao_1, &
732 : flop=flop, &
733 : filter_eps=bs_env%eps_filter, &
734 : unit_nr=bs_env%unit_nr_contract, &
735 540 : log_verbose=bs_env%print_contract_verbose)
736 : END IF
737 :
738 540 : CALL dbt_clear(t_3c_for_G)
739 :
740 540 : CALL timestop(handle)
741 :
742 540 : END SUBROUTINE G_times_3c
743 :
744 : ! **************************************************************************************************
745 : !> \brief ...
746 : !> \param atoms_1 ...
747 : !> \param atoms_2 ...
748 : !> \param qs_env ...
749 : !> \param bs_env ...
750 : !> \param dist_too_long ...
751 : ! **************************************************************************************************
752 540 : SUBROUTINE check_dist(atoms_1, atoms_2, qs_env, bs_env, dist_too_long)
753 : INTEGER, DIMENSION(2) :: atoms_1, atoms_2
754 : TYPE(qs_environment_type), POINTER :: qs_env
755 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
756 : LOGICAL :: dist_too_long
757 :
758 : CHARACTER(LEN=*), PARAMETER :: routineN = 'check_dist'
759 :
760 : INTEGER :: atom_1, atom_2, handle
761 : REAL(dp) :: abs_rab, min_dist_AO_atoms
762 : REAL(KIND=dp), DIMENSION(3) :: rab
763 : TYPE(cell_type), POINTER :: cell
764 540 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
765 :
766 540 : CALL timeset(routineN, handle)
767 :
768 540 : CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
769 :
770 540 : min_dist_AO_atoms = HUGE(1.0_dp)
771 1668 : DO atom_1 = atoms_1(1), atoms_1(2)
772 4068 : DO atom_2 = atoms_2(1), atoms_2(2)
773 2400 : rab = pbc(particle_set(atom_1)%r(1:3), particle_set(atom_2)%r(1:3), cell)
774 :
775 2400 : abs_rab = SQRT(rab(1)**2 + rab(2)**2 + rab(3)**2)
776 :
777 3528 : min_dist_AO_atoms = MIN(min_dist_AO_atoms, abs_rab)
778 : END DO
779 : END DO
780 :
781 540 : dist_too_long = (min_dist_AO_atoms > bs_env%max_dist_AO_atoms)
782 :
783 540 : CALL timestop(handle)
784 :
785 540 : END SUBROUTINE check_dist
786 :
787 : ! **************************************************************************************************
788 : !> \brief ...
789 : !> \param bs_env ...
790 : !> \param qs_env ...
791 : !> \param mat_chi_Gamma_tau ...
792 : !> \param fm_W_MIC_time ...
793 : ! **************************************************************************************************
794 24 : SUBROUTINE get_W_MIC(bs_env, qs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
795 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
796 : TYPE(qs_environment_type), POINTER :: qs_env
797 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
798 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
799 :
800 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_W_MIC'
801 :
802 : INTEGER :: handle
803 :
804 24 : CALL timeset(routineN, handle)
805 :
806 24 : IF (bs_env%all_W_exist) THEN
807 6 : CALL read_W_MIC_time(bs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
808 : ELSE
809 18 : CALL compute_W_MIC(bs_env, qs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
810 : END IF
811 :
812 24 : CALL timestop(handle)
813 :
814 24 : END SUBROUTINE get_W_MIC
815 :
816 : ! **************************************************************************************************
817 : !> \brief ...
818 : !> \param bs_env ...
819 : !> \param qs_env ...
820 : !> \param fm_V_kp ...
821 : !> \param ikp_batch ...
822 : ! **************************************************************************************************
823 66 : SUBROUTINE compute_V_k_by_lattice_sum(bs_env, qs_env, fm_V_kp, ikp_batch)
824 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
825 : TYPE(qs_environment_type), POINTER :: qs_env
826 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_V_kp
827 : INTEGER :: ikp_batch
828 :
829 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_V_k_by_lattice_sum'
830 :
831 : INTEGER :: handle, ikp, ikp_end, ikp_start, &
832 : nkp_chi_eps_W_batch, re_im
833 66 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
834 : TYPE(cell_type), POINTER :: cell
835 66 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_V_kp
836 66 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
837 66 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
838 :
839 66 : CALL timeset(routineN, handle)
840 :
841 66 : nkp_chi_eps_W_batch = bs_env%nkp_chi_eps_W_batch
842 :
843 66 : ikp_start = (ikp_batch - 1)*bs_env%nkp_chi_eps_W_batch + 1
844 66 : ikp_end = MIN(ikp_batch*bs_env%nkp_chi_eps_W_batch, bs_env%kpoints_chi_eps_W%nkp)
845 :
846 66 : NULLIFY (mat_V_kp)
847 832 : ALLOCATE (mat_V_kp(ikp_start:ikp_end, 2))
848 :
849 198 : DO re_im = 1, 2
850 634 : DO ikp = ikp_start, ikp_end
851 436 : NULLIFY (mat_V_kp(ikp, re_im)%matrix)
852 436 : ALLOCATE (mat_V_kp(ikp, re_im)%matrix)
853 436 : CALL dbcsr_create(mat_V_kp(ikp, re_im)%matrix, template=bs_env%mat_RI_RI%matrix)
854 436 : CALL dbcsr_reserve_all_blocks(mat_V_kp(ikp, re_im)%matrix)
855 568 : CALL dbcsr_set(mat_V_kp(ikp, re_im)%matrix, 0.0_dp)
856 : END DO ! ikp
857 : END DO ! re_im
858 :
859 : CALL get_qs_env(qs_env=qs_env, &
860 : particle_set=particle_set, &
861 : cell=cell, &
862 : qs_kind_set=qs_kind_set, &
863 66 : atomic_kind_set=atomic_kind_set)
864 :
865 66 : IF (ikp_end <= bs_env%nkp_chi_eps_W_orig) THEN
866 :
867 : ! 1. 2c Coulomb integrals for the first "original" k-point grid
868 104 : bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_orig
869 :
870 40 : ELSE IF (ikp_start > bs_env%nkp_chi_eps_W_orig .AND. &
871 : ikp_end <= bs_env%nkp_chi_eps_W_orig_plus_extra) THEN
872 :
873 : ! 2. 2c Coulomb integrals for the second "extrapolation" k-point grid
874 160 : bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_extra
875 :
876 : ELSE
877 :
878 0 : CPABORT("Error with k-point parallelization.")
879 :
880 : END IF
881 :
882 : CALL build_2c_coulomb_matrix_kp(mat_V_kp, &
883 : bs_env%kpoints_chi_eps_W, &
884 : basis_type="RI_AUX", &
885 : cell=cell, &
886 : particle_set=particle_set, &
887 : qs_kind_set=qs_kind_set, &
888 : atomic_kind_set=atomic_kind_set, &
889 : size_lattice_sum=bs_env%size_lattice_sum_V, &
890 : operator_type=operator_coulomb, &
891 : ikp_start=ikp_start, &
892 66 : ikp_end=ikp_end)
893 :
894 264 : bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_orig
895 :
896 832 : ALLOCATE (fm_V_kp(ikp_start:ikp_end, 2))
897 198 : DO re_im = 1, 2
898 634 : DO ikp = ikp_start, ikp_end
899 436 : CALL cp_fm_create(fm_V_kp(ikp, re_im), bs_env%fm_RI_RI%matrix_struct)
900 436 : CALL copy_dbcsr_to_fm(mat_V_kp(ikp, re_im)%matrix, fm_V_kp(ikp, re_im))
901 568 : CALL dbcsr_deallocate_matrix(mat_V_kp(ikp, re_im)%matrix)
902 : END DO
903 : END DO
904 66 : DEALLOCATE (mat_V_kp)
905 :
906 66 : CALL timestop(handle)
907 :
908 66 : END SUBROUTINE compute_V_k_by_lattice_sum
909 :
910 : ! **************************************************************************************************
911 : !> \brief ...
912 : !> \param bs_env ...
913 : !> \param qs_env ...
914 : !> \param fm_V_kp ...
915 : !> \param cfm_V_sqrt_ikp ...
916 : !> \param cfm_M_inv_V_sqrt_ikp ...
917 : !> \param ikp ...
918 : ! **************************************************************************************************
919 218 : SUBROUTINE compute_MinvVsqrt_Vsqrt(bs_env, qs_env, fm_V_kp, cfm_V_sqrt_ikp, &
920 : cfm_M_inv_V_sqrt_ikp, ikp)
921 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
922 : TYPE(qs_environment_type), POINTER :: qs_env
923 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_V_kp
924 : TYPE(cp_cfm_type) :: cfm_V_sqrt_ikp, cfm_M_inv_V_sqrt_ikp
925 : INTEGER :: ikp
926 :
927 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_MinvVsqrt_Vsqrt'
928 :
929 : INTEGER :: handle, info, n_RI
930 : TYPE(cp_cfm_type) :: cfm_M_inv_ikp, cfm_work
931 218 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_M_ikp
932 :
933 218 : CALL timeset(routineN, handle)
934 :
935 218 : n_RI = bs_env%n_RI
936 :
937 : ! get here M(k) and write it to fm_M_ikp
938 : CALL RI_2c_integral_mat(qs_env, fm_M_ikp, fm_V_kp(ikp, 1), &
939 : n_RI, bs_env%ri_metric, do_kpoints=.TRUE., &
940 : kpoints=bs_env%kpoints_chi_eps_W, &
941 : regularization_RI=bs_env%regularization_RI, ikp_ext=ikp, &
942 218 : do_build_cell_index=(ikp == 1))
943 :
944 218 : IF (ikp == 1) THEN
945 18 : CALL cp_cfm_create(cfm_V_sqrt_ikp, fm_V_kp(ikp, 1)%matrix_struct)
946 18 : CALL cp_cfm_create(cfm_M_inv_V_sqrt_ikp, fm_V_kp(ikp, 1)%matrix_struct)
947 : END IF
948 218 : CALL cp_cfm_create(cfm_M_inv_ikp, fm_V_kp(ikp, 1)%matrix_struct)
949 :
950 218 : CALL cp_fm_to_cfm(fm_M_ikp(1, 1), fm_M_ikp(1, 2), cfm_M_inv_ikp)
951 218 : CALL cp_fm_to_cfm(fm_V_kp(ikp, 1), fm_V_kp(ikp, 2), cfm_V_sqrt_ikp)
952 :
953 218 : CALL cp_fm_release(fm_M_ikp)
954 :
955 218 : CALL cp_cfm_create(cfm_work, fm_V_kp(ikp, 1)%matrix_struct)
956 :
957 : ! M(k) -> M^-1(k)
958 218 : CALL cp_cfm_to_cfm(cfm_M_inv_ikp, cfm_work)
959 218 : CALL cp_cfm_cholesky_decompose(matrix=cfm_M_inv_ikp, n=n_RI, info_out=info)
960 218 : IF (info == 0) THEN
961 : ! successful Cholesky decomposition
962 218 : CALL cp_cfm_cholesky_invert(cfm_M_inv_ikp)
963 : ! symmetrize the result
964 218 : CALL cp_cfm_uplo_to_full(cfm_M_inv_ikp)
965 : ELSE
966 : ! Cholesky decomposition not successful: use expensive diagonalization
967 0 : CALL cp_cfm_power(cfm_work, threshold=bs_env%eps_eigval_mat_RI, exponent=-1.0_dp)
968 0 : CALL cp_cfm_to_cfm(cfm_work, cfm_M_inv_ikp)
969 : END IF
970 :
971 : ! V(k) -> L(k) with L^H(k)*L(k) = V(k) [L(k) can be just considered to be V^0.5(k)]
972 218 : CALL cp_cfm_to_cfm(cfm_V_sqrt_ikp, cfm_work)
973 218 : CALL cp_cfm_cholesky_decompose(matrix=cfm_V_sqrt_ikp, n=n_RI, info_out=info)
974 218 : IF (info == 0) THEN
975 : ! successful Cholesky decomposition
976 218 : CALL clean_lower_part(cfm_V_sqrt_ikp)
977 : ELSE
978 : ! Cholesky decomposition not successful: use expensive diagonalization
979 0 : CALL cp_cfm_power(cfm_work, threshold=0.0_dp, exponent=0.5_dp)
980 0 : CALL cp_cfm_to_cfm(cfm_work, cfm_V_sqrt_ikp)
981 : END IF
982 218 : CALL cp_cfm_release(cfm_work)
983 :
984 : ! get M^-1(k)*V^0.5(k)
985 : CALL parallel_gemm("N", "C", n_RI, n_RI, n_RI, z_one, cfm_M_inv_ikp, cfm_V_sqrt_ikp, &
986 218 : z_zero, cfm_M_inv_V_sqrt_ikp)
987 :
988 218 : CALL cp_cfm_release(cfm_M_inv_ikp)
989 :
990 218 : CALL timestop(handle)
991 :
992 436 : END SUBROUTINE compute_MinvVsqrt_Vsqrt
993 :
994 : ! **************************************************************************************************
995 : !> \brief ...
996 : !> \param bs_env ...
997 : !> \param mat_chi_Gamma_tau ...
998 : !> \param fm_W_MIC_time ...
999 : ! **************************************************************************************************
1000 6 : SUBROUTINE read_W_MIC_time(bs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
1001 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1002 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
1003 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1004 :
1005 : CHARACTER(LEN=*), PARAMETER :: routineN = 'read_W_MIC_time'
1006 :
1007 : INTEGER :: handle, i_t
1008 : REAL(KIND=dp) :: t1
1009 :
1010 6 : CALL timeset(routineN, handle)
1011 :
1012 6 : CALL dbcsr_deallocate_matrix_set(mat_chi_Gamma_tau)
1013 6 : CALL create_fm_W_MIC_time(bs_env, fm_W_MIC_time)
1014 :
1015 106 : DO i_t = 1, bs_env%num_time_freq_points
1016 :
1017 100 : t1 = m_walltime()
1018 :
1019 100 : CALL fm_read(fm_W_MIC_time(i_t), bs_env, bs_env%W_time_name, i_t)
1020 :
1021 106 : IF (bs_env%unit_nr > 0) THEN
1022 : WRITE (bs_env%unit_nr, '(T2,A,I5,A,I3,A,F10.1,A)') &
1023 50 : 'Read W^MIC(iτ) from file for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1024 100 : ', Execution time', m_walltime() - t1, ' s'
1025 : END IF
1026 :
1027 : END DO
1028 :
1029 6 : IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1030 :
1031 : ! Marek : Reading of the W(w=0) potential for RTP
1032 : ! TODO : is the condition bs_env%all_W_exist sufficient for reading?
1033 6 : IF (bs_env%rtp_method == rtp_method_bse) THEN
1034 4 : CALL cp_fm_create(bs_env%fm_W_MIC_freq_zero, bs_env%fm_W_MIC_freq%matrix_struct)
1035 4 : t1 = m_walltime()
1036 4 : CALL fm_read(bs_env%fm_W_MIC_freq_zero, bs_env, "W_freq_rtp", 0)
1037 4 : IF (bs_env%unit_nr > 0) THEN
1038 : WRITE (bs_env%unit_nr, '(T2,A,I3,A,I3,A,F10.1,A)') &
1039 2 : 'Read W^MIC(f=0) from file for freq. point ', 1, ' /', 1, &
1040 4 : ', Execution time', m_walltime() - t1, ' s'
1041 : END IF
1042 : END IF
1043 :
1044 6 : CALL timestop(handle)
1045 :
1046 6 : END SUBROUTINE read_W_MIC_time
1047 :
1048 : ! **************************************************************************************************
1049 : !> \brief ...
1050 : !> \param bs_env ...
1051 : !> \param qs_env ...
1052 : !> \param mat_chi_Gamma_tau ...
1053 : !> \param fm_W_MIC_time ...
1054 : ! **************************************************************************************************
1055 18 : SUBROUTINE compute_W_MIC(bs_env, qs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
1056 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1057 : TYPE(qs_environment_type), POINTER :: qs_env
1058 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
1059 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1060 :
1061 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_W_MIC'
1062 :
1063 : INTEGER :: handle, i_t, ikp, ikp_batch, &
1064 : ikp_in_batch, j_w
1065 : REAL(KIND=dp) :: t1
1066 : TYPE(cp_cfm_type) :: cfm_M_inv_V_sqrt_ikp, cfm_V_sqrt_ikp
1067 18 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_V_kp
1068 :
1069 18 : CALL timeset(routineN, handle)
1070 :
1071 18 : CALL create_fm_W_MIC_time(bs_env, fm_W_MIC_time)
1072 :
1073 84 : DO ikp_batch = 1, bs_env%num_chi_eps_W_batches
1074 :
1075 66 : t1 = m_walltime()
1076 :
1077 : ! Compute V_PQ(k) = sum_R e^(ikR) <phi_P, cell 0 | 1/r | phi_Q, cell R>
1078 66 : CALL compute_V_k_by_lattice_sum(bs_env, qs_env, fm_V_kp, ikp_batch)
1079 :
1080 330 : DO ikp_in_batch = 1, bs_env%nkp_chi_eps_W_batch
1081 :
1082 264 : ikp = (ikp_batch - 1)*bs_env%nkp_chi_eps_W_batch + ikp_in_batch
1083 :
1084 264 : IF (ikp > bs_env%nkp_chi_eps_W_orig_plus_extra) CYCLE
1085 :
1086 : CALL compute_MinvVsqrt_Vsqrt(bs_env, qs_env, fm_V_kp, &
1087 218 : cfm_V_sqrt_ikp, cfm_M_inv_V_sqrt_ikp, ikp)
1088 :
1089 218 : CALL bs_env%para_env%sync()
1090 218 : CALL cp_fm_release(fm_V_kp(ikp, 1))
1091 218 : CALL cp_fm_release(fm_V_kp(ikp, 2))
1092 :
1093 2148 : DO j_w = 1, bs_env%num_time_freq_points
1094 :
1095 : ! check if we need this (ikp, ω_j) combination for approximate k-point extrapolation
1096 1864 : IF (bs_env%approx_kp_extrapol .AND. j_w > 1 .AND. &
1097 : ikp > bs_env%nkp_chi_eps_W_orig) CYCLE
1098 :
1099 : CALL compute_fm_W_MIC_freq_j(bs_env, qs_env, bs_env%fm_W_MIC_freq, j_w, ikp, &
1100 : mat_chi_Gamma_tau, cfm_M_inv_V_sqrt_ikp, &
1101 1540 : cfm_V_sqrt_ikp)
1102 :
1103 : ! Fourier trafo from W_PQ^MIC(iω_j) to W_PQ^MIC(iτ)
1104 2128 : CALL Fourier_transform_w_to_t(bs_env, fm_W_MIC_time, bs_env%fm_W_MIC_freq, j_w)
1105 :
1106 : END DO ! ω_j
1107 :
1108 : END DO ! ikp_in_batch
1109 :
1110 66 : DEALLOCATE (fm_V_kp)
1111 :
1112 84 : IF (bs_env%unit_nr > 0) THEN
1113 : WRITE (bs_env%unit_nr, '(T2,A,I12,A,I3,A,F10.1,A)') &
1114 33 : 'Computed W(iτ,k) for k-point batch', &
1115 33 : ikp_batch, ' /', bs_env%num_chi_eps_W_batches, &
1116 66 : ', Execution time', m_walltime() - t1, ' s'
1117 : END IF
1118 :
1119 : END DO ! ikp_batch
1120 :
1121 18 : IF (bs_env%approx_kp_extrapol) THEN
1122 2 : CALL apply_extrapol_factor(bs_env, fm_W_MIC_time)
1123 : END IF
1124 :
1125 : ! M^-1(k=0)*W^MIC(iτ)*M^-1(k=0)
1126 18 : CALL multiply_fm_W_MIC_time_with_Minv_Gamma(bs_env, qs_env, fm_W_MIC_time)
1127 :
1128 282 : DO i_t = 1, bs_env%num_time_freq_points
1129 282 : CALL fm_write(fm_W_MIC_time(i_t), i_t, bs_env%W_time_name, qs_env)
1130 : END DO
1131 :
1132 18 : CALL cp_cfm_release(cfm_M_inv_V_sqrt_ikp)
1133 18 : CALL cp_cfm_release(cfm_V_sqrt_ikp)
1134 18 : CALL dbcsr_deallocate_matrix_set(mat_chi_Gamma_tau)
1135 :
1136 : ! Marek : Fourier transform W^MIC(itau) back to get it at a specific im.frequency point - iomega = 0
1137 18 : IF (bs_env%rtp_method == rtp_method_bse) THEN
1138 10 : t1 = m_walltime()
1139 10 : CALL cp_fm_create(bs_env%fm_W_MIC_freq_zero, bs_env%fm_W_MIC_freq%matrix_struct)
1140 : ! Set to zero
1141 10 : CALL cp_fm_set_all(bs_env%fm_W_MIC_freq_zero, 0.0_dp)
1142 : ! Sum over all times
1143 210 : DO i_t = 1, bs_env%num_time_freq_points
1144 : ! Add the relevant structure with correct weight
1145 : CALL cp_fm_scale_and_add(1.0_dp, bs_env%fm_W_MIC_freq_zero, &
1146 210 : bs_env%imag_time_weights_freq_zero(i_t), fm_W_MIC_time(i_t))
1147 : END DO
1148 : ! Done, save to file
1149 10 : CALL fm_write(bs_env%fm_W_MIC_freq_zero, 0, "W_freq_rtp", qs_env)
1150 : ! Report calculation
1151 10 : IF (bs_env%unit_nr > 0) THEN
1152 : WRITE (bs_env%unit_nr, '(T2,A,I11,A,I3,A,F10.1,A)') &
1153 5 : 'Computed W(f=0,k) for k-point batch', &
1154 5 : 1, ' /', 1, &
1155 10 : ', Execution time', m_walltime() - t1, ' s'
1156 : END IF
1157 : END IF
1158 :
1159 18 : IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1160 :
1161 18 : CALL timestop(handle)
1162 :
1163 36 : END SUBROUTINE compute_W_MIC
1164 :
1165 : ! **************************************************************************************************
1166 : !> \brief ...
1167 : !> \param bs_env ...
1168 : !> \param qs_env ...
1169 : !> \param fm_W_MIC_freq_j ...
1170 : !> \param j_w ...
1171 : !> \param ikp ...
1172 : !> \param mat_chi_Gamma_tau ...
1173 : !> \param cfm_M_inv_V_sqrt_ikp ...
1174 : !> \param cfm_V_sqrt_ikp ...
1175 : ! **************************************************************************************************
1176 1540 : SUBROUTINE compute_fm_W_MIC_freq_j(bs_env, qs_env, fm_W_MIC_freq_j, j_w, ikp, mat_chi_Gamma_tau, &
1177 : cfm_M_inv_V_sqrt_ikp, cfm_V_sqrt_ikp)
1178 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1179 : TYPE(qs_environment_type), POINTER :: qs_env
1180 : TYPE(cp_fm_type) :: fm_W_MIC_freq_j
1181 : INTEGER :: j_w, ikp
1182 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
1183 : TYPE(cp_cfm_type) :: cfm_M_inv_V_sqrt_ikp, cfm_V_sqrt_ikp
1184 :
1185 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_fm_W_MIC_freq_j'
1186 :
1187 : INTEGER :: handle
1188 : TYPE(cp_cfm_type) :: cfm_chi_ikp_freq_j, cfm_W_ikp_freq_j
1189 :
1190 1540 : CALL timeset(routineN, handle)
1191 :
1192 : ! 1. Fourier transformation of χ_PQ(iτ,k=0) to χ_PQ(iω_j,k=0)
1193 1540 : CALL compute_fm_chi_Gamma_freq(bs_env, bs_env%fm_chi_Gamma_freq, j_w, mat_chi_Gamma_tau)
1194 :
1195 1540 : CALL cp_fm_set_all(fm_W_MIC_freq_j, 0.0_dp)
1196 :
1197 : ! 2. Get χ_PQ(iω_j,k_i) from χ_PQ(iω_j,k=0) using the minimum image convention
1198 : CALL cfm_ikp_from_fm_Gamma(cfm_chi_ikp_freq_j, bs_env%fm_chi_Gamma_freq, &
1199 1540 : ikp, qs_env, bs_env%kpoints_chi_eps_W, "RI_AUX")
1200 :
1201 : ! 3. Remove all negative eigenvalues from χ_PQ(iω_j,k_i)
1202 1540 : CALL cp_cfm_power(cfm_chi_ikp_freq_j, threshold=0.0_dp, exponent=1.0_dp)
1203 :
1204 : ! 4. ε(iω_j,k_i) = Id - V^0.5(k_i)*M^-1(k_i)*χ(iω_j,k_i)*M^-1(k_i)*V^0.5(k_i)
1205 : ! W(iω_j,k_i) = V^0.5(k_i)*(ε^-1(iω_j,k_i)-Id)*V^0.5(k_i)
1206 : CALL compute_cfm_W_ikp_freq_j(bs_env, cfm_chi_ikp_freq_j, cfm_V_sqrt_ikp, &
1207 1540 : cfm_M_inv_V_sqrt_ikp, cfm_W_ikp_freq_j)
1208 :
1209 : ! 5. k-point integration W_PQ(iω_j, k_i) to W_PQ^MIC(iω_j)
1210 1540 : SELECT CASE (bs_env%approx_kp_extrapol)
1211 : CASE (.FALSE.)
1212 : ! default: standard k-point extrapolation
1213 : CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_W_MIC_freq_j, cfm_W_ikp_freq_j, ikp, &
1214 1540 : bs_env%kpoints_chi_eps_W, "RI_AUX")
1215 : CASE (.TRUE.)
1216 : ! for approximate kpoint extrapolation: get W_PQ^MIC(iω_1) with and without k-point
1217 : ! extrapolation to compute the extrapolation factor f_PQ for every PQ-matrix element,
1218 : ! f_PQ = (W_PQ^MIC(iω_1) with extrapolation) / (W_PQ^MIC(iω_1) without extrapolation)
1219 :
1220 : ! for ω_1, we compute the k-point extrapolated result using all k-points
1221 196 : IF (j_w == 1) THEN
1222 :
1223 : ! k-point extrapolated
1224 : CALL MIC_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_extra, &
1225 : cfm_W_ikp_freq_j, ikp, bs_env%kpoints_chi_eps_W, &
1226 52 : "RI_AUX")
1227 : ! non-kpoint extrapolated
1228 52 : IF (ikp <= bs_env%nkp_chi_eps_W_orig) THEN
1229 : CALL MIC_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_no_extra, &
1230 : cfm_W_ikp_freq_j, ikp, bs_env%kpoints_chi_eps_W, &
1231 16 : "RI_AUX", wkp_ext=bs_env%wkp_orig)
1232 : END IF
1233 :
1234 : END IF
1235 :
1236 : ! for all ω_j, we need to compute W^MIC without k-point extrpolation
1237 196 : IF (ikp <= bs_env%nkp_chi_eps_W_orig) THEN
1238 : CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_W_MIC_freq_j, cfm_W_ikp_freq_j, &
1239 : ikp, bs_env%kpoints_chi_eps_W, "RI_AUX", &
1240 160 : wkp_ext=bs_env%wkp_orig)
1241 : END IF
1242 : END SELECT
1243 :
1244 1540 : CALL cp_cfm_release(cfm_W_ikp_freq_j)
1245 :
1246 1540 : CALL timestop(handle)
1247 :
1248 1540 : END SUBROUTINE compute_fm_W_MIC_freq_j
1249 :
1250 : ! **************************************************************************************************
1251 : !> \brief ...
1252 : !> \param cfm_mat ...
1253 : ! **************************************************************************************************
1254 436 : SUBROUTINE clean_lower_part(cfm_mat)
1255 : TYPE(cp_cfm_type) :: cfm_mat
1256 :
1257 : CHARACTER(LEN=*), PARAMETER :: routineN = 'clean_lower_part'
1258 :
1259 : INTEGER :: handle, i_row, j_col, j_global, &
1260 : ncol_local, nrow_local
1261 218 : INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1262 :
1263 218 : CALL timeset(routineN, handle)
1264 :
1265 : CALL cp_cfm_get_info(matrix=cfm_mat, &
1266 : nrow_local=nrow_local, ncol_local=ncol_local, &
1267 218 : row_indices=row_indices, col_indices=col_indices)
1268 :
1269 1790 : DO j_col = 1, ncol_local
1270 1572 : j_global = col_indices(j_col)
1271 8838 : DO i_row = 1, nrow_local
1272 8620 : IF (j_global < row_indices(i_row)) cfm_mat%local_data(i_row, j_col) = z_zero
1273 : END DO
1274 : END DO
1275 :
1276 218 : CALL timestop(handle)
1277 :
1278 218 : END SUBROUTINE clean_lower_part
1279 :
1280 : ! **************************************************************************************************
1281 : !> \brief ...
1282 : !> \param bs_env ...
1283 : !> \param fm_W_MIC_time ...
1284 : ! **************************************************************************************************
1285 4 : SUBROUTINE apply_extrapol_factor(bs_env, fm_W_MIC_time)
1286 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1287 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1288 :
1289 : CHARACTER(LEN=*), PARAMETER :: routineN = 'apply_extrapol_factor'
1290 :
1291 : INTEGER :: handle, i, i_t, j, ncol_local, nrow_local
1292 : REAL(KIND=dp) :: extrapol_factor, W_extra_1, W_no_extra_1
1293 :
1294 2 : CALL timeset(routineN, handle)
1295 :
1296 2 : CALL cp_fm_get_info(matrix=fm_W_MIC_time(1), nrow_local=nrow_local, ncol_local=ncol_local)
1297 :
1298 22 : DO i_t = 1, bs_env%num_time_freq_points
1299 122 : DO j = 1, ncol_local
1300 370 : DO i = 1, nrow_local
1301 :
1302 250 : W_extra_1 = bs_env%fm_W_MIC_freq_1_extra%local_data(i, j)
1303 250 : W_no_extra_1 = bs_env%fm_W_MIC_freq_1_no_extra%local_data(i, j)
1304 :
1305 250 : IF (ABS(W_no_extra_1) > 1.0E-13) THEN
1306 190 : extrapol_factor = ABS(W_extra_1/W_no_extra_1)
1307 : ELSE
1308 : extrapol_factor = 1.0_dp
1309 : END IF
1310 :
1311 : ! reset extrapolation factor if it is very large
1312 190 : IF (extrapol_factor > 10.0_dp) extrapol_factor = 1.0_dp
1313 :
1314 : fm_W_MIC_time(i_t)%local_data(i, j) = fm_W_MIC_time(i_t)%local_data(i, j) &
1315 350 : *extrapol_factor
1316 : END DO
1317 : END DO
1318 : END DO
1319 :
1320 2 : CALL timestop(handle)
1321 :
1322 2 : END SUBROUTINE apply_extrapol_factor
1323 :
1324 : ! **************************************************************************************************
1325 : !> \brief ...
1326 : !> \param bs_env ...
1327 : !> \param fm_chi_Gamma_freq ...
1328 : !> \param j_w ...
1329 : !> \param mat_chi_Gamma_tau ...
1330 : ! **************************************************************************************************
1331 1650 : SUBROUTINE compute_fm_chi_Gamma_freq(bs_env, fm_chi_Gamma_freq, j_w, mat_chi_Gamma_tau)
1332 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1333 : TYPE(cp_fm_type) :: fm_chi_Gamma_freq
1334 : INTEGER :: j_w
1335 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
1336 :
1337 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_fm_chi_Gamma_freq'
1338 :
1339 : INTEGER :: handle, i_t
1340 : REAL(KIND=dp) :: freq_j, time_i, weight_ij
1341 :
1342 1650 : CALL timeset(routineN, handle)
1343 :
1344 1650 : CALL dbcsr_set(bs_env%mat_RI_RI%matrix, 0.0_dp)
1345 :
1346 1650 : freq_j = bs_env%imag_freq_points(j_w)
1347 :
1348 17804 : DO i_t = 1, bs_env%num_time_freq_points
1349 :
1350 16154 : time_i = bs_env%imag_time_points(i_t)
1351 16154 : weight_ij = bs_env%weights_cos_t_to_w(j_w, i_t)
1352 :
1353 : ! actual Fourier transform
1354 : CALL dbcsr_add(bs_env%mat_RI_RI%matrix, mat_chi_Gamma_tau(i_t)%matrix, &
1355 17804 : 1.0_dp, COS(time_i*freq_j)*weight_ij)
1356 :
1357 : END DO
1358 :
1359 1650 : CALL copy_dbcsr_to_fm(bs_env%mat_RI_RI%matrix, fm_chi_Gamma_freq)
1360 :
1361 1650 : CALL timestop(handle)
1362 :
1363 1650 : END SUBROUTINE compute_fm_chi_Gamma_freq
1364 :
1365 : ! **************************************************************************************************
1366 : !> \brief ...
1367 : !> \param mat_ikp_re ...
1368 : !> \param mat_ikp_im ...
1369 : !> \param mat_Gamma ...
1370 : !> \param kpoints ...
1371 : !> \param ikp ...
1372 : !> \param qs_env ...
1373 : ! **************************************************************************************************
1374 0 : SUBROUTINE mat_ikp_from_mat_Gamma(mat_ikp_re, mat_ikp_im, mat_Gamma, kpoints, ikp, qs_env)
1375 : TYPE(dbcsr_type) :: mat_ikp_re, mat_ikp_im, mat_Gamma
1376 : TYPE(kpoint_type), POINTER :: kpoints
1377 : INTEGER :: ikp
1378 : TYPE(qs_environment_type), POINTER :: qs_env
1379 :
1380 : CHARACTER(LEN=*), PARAMETER :: routineN = 'mat_ikp_from_mat_Gamma'
1381 :
1382 : INTEGER :: col, handle, i_cell, j_cell, num_cells, &
1383 : row
1384 0 : INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
1385 : LOGICAL :: f, i_cell_is_the_minimum_image_cell
1386 : REAL(KIND=dp) :: abs_rab_cell_i, abs_rab_cell_j, arg
1387 : REAL(KIND=dp), DIMENSION(3) :: cell_vector, cell_vector_j, rab_cell_i, &
1388 : rab_cell_j
1389 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat
1390 0 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: block_im, block_re, data_block
1391 : TYPE(cell_type), POINTER :: cell
1392 : TYPE(dbcsr_iterator_type) :: iter
1393 0 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1394 :
1395 0 : CALL timeset(routineN, handle)
1396 :
1397 : ! get the same blocks in mat_ikp_re and mat_ikp_im as in mat_Gamma
1398 0 : CALL dbcsr_copy(mat_ikp_re, mat_Gamma)
1399 0 : CALL dbcsr_copy(mat_ikp_im, mat_Gamma)
1400 0 : CALL dbcsr_set(mat_ikp_re, 0.0_dp)
1401 0 : CALL dbcsr_set(mat_ikp_im, 0.0_dp)
1402 :
1403 0 : NULLIFY (cell, particle_set)
1404 0 : CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
1405 0 : CALL get_cell(cell=cell, h=hmat)
1406 :
1407 0 : index_to_cell => kpoints%index_to_cell
1408 :
1409 0 : num_cells = SIZE(index_to_cell, 2)
1410 :
1411 0 : DO i_cell = 1, num_cells
1412 :
1413 0 : CALL dbcsr_iterator_start(iter, mat_Gamma)
1414 0 : DO WHILE (dbcsr_iterator_blocks_left(iter))
1415 0 : CALL dbcsr_iterator_next_block(iter, row, col, data_block)
1416 :
1417 0 : cell_vector(1:3) = MATMUL(hmat, REAL(index_to_cell(1:3, i_cell), dp))
1418 :
1419 : rab_cell_i(1:3) = pbc(particle_set(row)%r(1:3), cell) - &
1420 0 : (pbc(particle_set(col)%r(1:3), cell) + cell_vector(1:3))
1421 0 : abs_rab_cell_i = SQRT(rab_cell_i(1)**2 + rab_cell_i(2)**2 + rab_cell_i(3)**2)
1422 :
1423 : ! minimum image convention
1424 0 : i_cell_is_the_minimum_image_cell = .TRUE.
1425 0 : DO j_cell = 1, num_cells
1426 0 : cell_vector_j(1:3) = MATMUL(hmat, REAL(index_to_cell(1:3, j_cell), dp))
1427 : rab_cell_j(1:3) = pbc(particle_set(row)%r(1:3), cell) - &
1428 0 : (pbc(particle_set(col)%r(1:3), cell) + cell_vector_j(1:3))
1429 0 : abs_rab_cell_j = SQRT(rab_cell_j(1)**2 + rab_cell_j(2)**2 + rab_cell_j(3)**2)
1430 :
1431 0 : IF (abs_rab_cell_i > abs_rab_cell_j + 1.0E-6_dp) THEN
1432 0 : i_cell_is_the_minimum_image_cell = .FALSE.
1433 : END IF
1434 : END DO
1435 :
1436 0 : IF (i_cell_is_the_minimum_image_cell) THEN
1437 0 : NULLIFY (block_re, block_im)
1438 0 : CALL dbcsr_get_block_p(matrix=mat_ikp_re, row=row, col=col, block=block_re, found=f)
1439 0 : CALL dbcsr_get_block_p(matrix=mat_ikp_im, row=row, col=col, block=block_im, found=f)
1440 0 : CPASSERT(ALL(ABS(block_re) < 1.0E-10_dp))
1441 0 : CPASSERT(ALL(ABS(block_im) < 1.0E-10_dp))
1442 :
1443 : arg = REAL(index_to_cell(1, i_cell), dp)*kpoints%xkp(1, ikp) + &
1444 : REAL(index_to_cell(2, i_cell), dp)*kpoints%xkp(2, ikp) + &
1445 0 : REAL(index_to_cell(3, i_cell), dp)*kpoints%xkp(3, ikp)
1446 :
1447 0 : block_re(:, :) = COS(twopi*arg)*data_block(:, :)
1448 0 : block_im(:, :) = SIN(twopi*arg)*data_block(:, :)
1449 : END IF
1450 :
1451 : END DO
1452 0 : CALL dbcsr_iterator_stop(iter)
1453 :
1454 : END DO
1455 :
1456 0 : CALL timestop(handle)
1457 :
1458 0 : END SUBROUTINE mat_ikp_from_mat_Gamma
1459 :
1460 : ! **************************************************************************************************
1461 : !> \brief ...
1462 : !> \param bs_env ...
1463 : !> \param cfm_chi_ikp_freq_j ...
1464 : !> \param cfm_V_sqrt_ikp ...
1465 : !> \param cfm_M_inv_V_sqrt_ikp ...
1466 : !> \param cfm_W_ikp_freq_j ...
1467 : ! **************************************************************************************************
1468 7700 : SUBROUTINE compute_cfm_W_ikp_freq_j(bs_env, cfm_chi_ikp_freq_j, cfm_V_sqrt_ikp, &
1469 : cfm_M_inv_V_sqrt_ikp, cfm_W_ikp_freq_j)
1470 :
1471 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1472 : TYPE(cp_cfm_type) :: cfm_chi_ikp_freq_j, cfm_V_sqrt_ikp, &
1473 : cfm_M_inv_V_sqrt_ikp, cfm_W_ikp_freq_j
1474 :
1475 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_cfm_W_ikp_freq_j'
1476 :
1477 : INTEGER :: handle, info, n_RI
1478 : TYPE(cp_cfm_type) :: cfm_eps_ikp_freq_j, cfm_work
1479 :
1480 1540 : CALL timeset(routineN, handle)
1481 :
1482 1540 : CALL cp_cfm_create(cfm_work, cfm_chi_ikp_freq_j%matrix_struct)
1483 1540 : n_RI = bs_env%n_RI
1484 :
1485 : ! 1. ε(iω_j,k) = Id - V^0.5(k)*M^-1(k)*χ(iω_j,k)*M^-1(k)*V^0.5(k)
1486 :
1487 : ! 1. a) work = χ(iω_j,k)*M^-1(k)*V^0.5(k)
1488 : CALL parallel_gemm('N', 'N', n_RI, n_RI, n_RI, z_one, &
1489 1540 : cfm_chi_ikp_freq_j, cfm_M_inv_V_sqrt_ikp, z_zero, cfm_work)
1490 1540 : CALL cp_cfm_release(cfm_chi_ikp_freq_j)
1491 :
1492 : ! 1. b) eps_work = V^0.5(k)*M^-1(k)*work
1493 1540 : CALL cp_cfm_create(cfm_eps_ikp_freq_j, cfm_work%matrix_struct)
1494 : CALL parallel_gemm('C', 'N', n_RI, n_RI, n_RI, z_one, &
1495 1540 : cfm_M_inv_V_sqrt_ikp, cfm_work, z_zero, cfm_eps_ikp_freq_j)
1496 :
1497 : ! 1. c) ε(iω_j,k) = eps_work - Id
1498 1540 : CALL cfm_add_on_diag(cfm_eps_ikp_freq_j, z_one)
1499 :
1500 : ! 2. W(iω_j,k) = V^0.5(k)*(ε^-1(iω_j,k)-Id)*V^0.5(k)
1501 :
1502 : ! 2. a) Cholesky decomposition of ε(iω_j,k) as preparation for inversion
1503 1540 : CALL cp_cfm_cholesky_decompose(matrix=cfm_eps_ikp_freq_j, n=n_RI, info_out=info)
1504 1540 : CPASSERT(info == 0)
1505 :
1506 : ! 2. b) Inversion of ε(iω_j,k) using its Cholesky decomposition
1507 1540 : CALL cp_cfm_cholesky_invert(cfm_eps_ikp_freq_j)
1508 1540 : CALL cp_cfm_uplo_to_full(cfm_eps_ikp_freq_j)
1509 :
1510 : ! 2. c) ε^-1(iω_j,k)-Id
1511 1540 : CALL cfm_add_on_diag(cfm_eps_ikp_freq_j, -z_one)
1512 :
1513 : ! 2. d) work = (ε^-1(iω_j,k)-Id)*V^0.5(k)
1514 : CALL parallel_gemm('N', 'N', n_RI, n_RI, n_RI, z_one, cfm_eps_ikp_freq_j, cfm_V_sqrt_ikp, &
1515 1540 : z_zero, cfm_work)
1516 :
1517 : ! 2. e) W(iw,k) = V^0.5(k)*work
1518 1540 : CALL cp_cfm_create(cfm_W_ikp_freq_j, cfm_work%matrix_struct)
1519 : CALL parallel_gemm('C', 'N', n_RI, n_RI, n_RI, z_one, cfm_V_sqrt_ikp, cfm_work, &
1520 1540 : z_zero, cfm_W_ikp_freq_j)
1521 :
1522 1540 : CALL cp_cfm_release(cfm_work)
1523 1540 : CALL cp_cfm_release(cfm_eps_ikp_freq_j)
1524 :
1525 1540 : CALL timestop(handle)
1526 :
1527 1540 : END SUBROUTINE compute_cfm_W_ikp_freq_j
1528 :
1529 : ! **************************************************************************************************
1530 : !> \brief ...
1531 : !> \param cfm ...
1532 : !> \param alpha ...
1533 : ! **************************************************************************************************
1534 6160 : SUBROUTINE cfm_add_on_diag(cfm, alpha)
1535 :
1536 : TYPE(cp_cfm_type) :: cfm
1537 : COMPLEX(KIND=dp) :: alpha
1538 :
1539 : CHARACTER(LEN=*), PARAMETER :: routineN = 'cfm_add_on_diag'
1540 :
1541 : INTEGER :: handle, i_row, j_col, j_global, &
1542 : ncol_local, nrow_local
1543 3080 : INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1544 :
1545 3080 : CALL timeset(routineN, handle)
1546 :
1547 : CALL cp_cfm_get_info(matrix=cfm, &
1548 : nrow_local=nrow_local, &
1549 : ncol_local=ncol_local, &
1550 : row_indices=row_indices, &
1551 3080 : col_indices=col_indices)
1552 :
1553 : ! add 1 on the diagonal
1554 29024 : DO j_col = 1, ncol_local
1555 25944 : j_global = col_indices(j_col)
1556 183660 : DO i_row = 1, nrow_local
1557 180580 : IF (j_global == row_indices(i_row)) THEN
1558 12972 : cfm%local_data(i_row, j_col) = cfm%local_data(i_row, j_col) + alpha
1559 : END IF
1560 : END DO
1561 : END DO
1562 :
1563 3080 : CALL timestop(handle)
1564 :
1565 3080 : END SUBROUTINE cfm_add_on_diag
1566 :
1567 : ! **************************************************************************************************
1568 : !> \brief ...
1569 : !> \param bs_env ...
1570 : !> \param fm_W_MIC_time ...
1571 : ! **************************************************************************************************
1572 34 : SUBROUTINE create_fm_W_MIC_time(bs_env, fm_W_MIC_time)
1573 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1574 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1575 :
1576 : CHARACTER(LEN=*), PARAMETER :: routineN = 'create_fm_W_MIC_time'
1577 :
1578 : INTEGER :: handle, i_t
1579 :
1580 34 : CALL timeset(routineN, handle)
1581 :
1582 576 : ALLOCATE (fm_W_MIC_time(bs_env%num_time_freq_points))
1583 508 : DO i_t = 1, bs_env%num_time_freq_points
1584 508 : CALL cp_fm_create(fm_W_MIC_time(i_t), bs_env%fm_RI_RI%matrix_struct, set_zero=.TRUE.)
1585 : END DO
1586 :
1587 34 : CALL timestop(handle)
1588 :
1589 34 : END SUBROUTINE create_fm_W_MIC_time
1590 :
1591 : ! **************************************************************************************************
1592 : !> \brief ...
1593 : !> \param bs_env ...
1594 : !> \param fm_W_MIC_time ...
1595 : !> \param fm_W_MIC_freq_j ...
1596 : !> \param j_w ...
1597 : ! **************************************************************************************************
1598 1650 : SUBROUTINE Fourier_transform_w_to_t(bs_env, fm_W_MIC_time, fm_W_MIC_freq_j, j_w)
1599 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1600 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1601 : TYPE(cp_fm_type) :: fm_W_MIC_freq_j
1602 : INTEGER :: j_w
1603 :
1604 : CHARACTER(LEN=*), PARAMETER :: routineN = 'Fourier_transform_w_to_t'
1605 :
1606 : INTEGER :: handle, i_t
1607 : REAL(KIND=dp) :: freq_j, time_i, weight_ij
1608 :
1609 1650 : CALL timeset(routineN, handle)
1610 :
1611 1650 : freq_j = bs_env%imag_freq_points(j_w)
1612 :
1613 17804 : DO i_t = 1, bs_env%num_time_freq_points
1614 :
1615 16154 : time_i = bs_env%imag_time_points(i_t)
1616 16154 : weight_ij = bs_env%weights_cos_w_to_t(i_t, j_w)
1617 :
1618 : ! actual Fourier transform
1619 : CALL cp_fm_scale_and_add(alpha=1.0_dp, matrix_a=fm_W_MIC_time(i_t), &
1620 17804 : beta=weight_ij*COS(time_i*freq_j), matrix_b=fm_W_MIC_freq_j)
1621 :
1622 : END DO
1623 :
1624 1650 : CALL timestop(handle)
1625 :
1626 1650 : END SUBROUTINE Fourier_transform_w_to_t
1627 :
1628 : ! **************************************************************************************************
1629 : !> \brief ...
1630 : !> \param bs_env ...
1631 : !> \param qs_env ...
1632 : !> \param fm_W_MIC_time ...
1633 : ! **************************************************************************************************
1634 56 : SUBROUTINE multiply_fm_W_MIC_time_with_Minv_Gamma(bs_env, qs_env, fm_W_MIC_time)
1635 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1636 : TYPE(qs_environment_type), POINTER :: qs_env
1637 : TYPE(cp_fm_type), DIMENSION(:) :: fm_W_MIC_time
1638 :
1639 : CHARACTER(LEN=*), PARAMETER :: routineN = 'multiply_fm_W_MIC_time_with_Minv_Gamma'
1640 :
1641 : INTEGER :: handle, i_t, n_RI, ndep
1642 : TYPE(cp_fm_type) :: fm_work
1643 56 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_Minv_Gamma
1644 :
1645 56 : CALL timeset(routineN, handle)
1646 :
1647 56 : n_RI = bs_env%n_RI
1648 :
1649 56 : CALL cp_fm_create(fm_work, fm_W_MIC_time(1)%matrix_struct)
1650 :
1651 : ! compute Gamma-only RI-metric matrix M(k=0); no regularization
1652 : CALL RI_2c_integral_mat(qs_env, fm_Minv_Gamma, fm_W_MIC_time(1), n_RI, &
1653 56 : bs_env%ri_metric, do_kpoints=.FALSE.)
1654 :
1655 56 : CALL cp_fm_power(fm_Minv_Gamma(1, 1), fm_work, -1.0_dp, 0.0_dp, ndep)
1656 :
1657 : ! M^-1(k=0)*W^MIC(iτ)*M^-1(k=0)
1658 458 : DO i_t = 1, SIZE(fm_W_MIC_time)
1659 :
1660 : CALL parallel_gemm('N', 'N', n_RI, n_RI, n_RI, 1.0_dp, fm_Minv_Gamma(1, 1), &
1661 402 : fm_W_MIC_time(i_t), 0.0_dp, fm_work)
1662 :
1663 : CALL parallel_gemm('N', 'N', n_RI, n_RI, n_RI, 1.0_dp, fm_work, &
1664 458 : fm_Minv_Gamma(1, 1), 0.0_dp, fm_W_MIC_time(i_t))
1665 :
1666 : END DO
1667 :
1668 56 : CALL cp_fm_release(fm_work)
1669 56 : CALL cp_fm_release(fm_Minv_Gamma)
1670 :
1671 56 : CALL timestop(handle)
1672 :
1673 112 : END SUBROUTINE multiply_fm_W_MIC_time_with_Minv_Gamma
1674 :
1675 : ! **************************************************************************************************
1676 : !> \brief ...
1677 : !> \param bs_env ...
1678 : !> \param qs_env ...
1679 : !> \param fm_Sigma_x_Gamma ...
1680 : ! **************************************************************************************************
1681 24 : SUBROUTINE get_Sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
1682 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1683 : TYPE(qs_environment_type), POINTER :: qs_env
1684 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma
1685 :
1686 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_Sigma_x'
1687 :
1688 : INTEGER :: handle, ispin
1689 :
1690 24 : CALL timeset(routineN, handle)
1691 :
1692 100 : ALLOCATE (fm_Sigma_x_Gamma(bs_env%n_spin))
1693 52 : DO ispin = 1, bs_env%n_spin
1694 52 : CALL cp_fm_create(fm_Sigma_x_Gamma(ispin), bs_env%fm_s_Gamma%matrix_struct)
1695 : END DO
1696 :
1697 24 : IF (bs_env%Sigma_x_exists) THEN
1698 14 : DO ispin = 1, bs_env%n_spin
1699 14 : CALL fm_read(fm_Sigma_x_Gamma(ispin), bs_env, bs_env%Sigma_x_name, ispin)
1700 : END DO
1701 : ELSE
1702 18 : CALL compute_Sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
1703 : END IF
1704 :
1705 24 : CALL timestop(handle)
1706 :
1707 24 : END SUBROUTINE get_Sigma_x
1708 :
1709 : ! **************************************************************************************************
1710 : !> \brief ...
1711 : !> \param bs_env ...
1712 : !> \param qs_env ...
1713 : !> \param fm_Sigma_x_Gamma ...
1714 : ! **************************************************************************************************
1715 18 : SUBROUTINE compute_Sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
1716 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1717 : TYPE(qs_environment_type), POINTER :: qs_env
1718 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma
1719 :
1720 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_Sigma_x'
1721 :
1722 : INTEGER :: handle, i_intval_idx, ispin, j_intval_idx
1723 : INTEGER, DIMENSION(2) :: i_atoms, j_atoms
1724 : REAL(KIND=dp) :: t1
1725 18 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_Vtr_Gamma
1726 : TYPE(dbcsr_type) :: mat_Sigma_x_Gamma
1727 594 : TYPE(dbt_type) :: t_2c_D, t_2c_Sigma_x, t_2c_V, t_3c_x_V
1728 :
1729 18 : CALL timeset(routineN, handle)
1730 :
1731 18 : t1 = m_walltime()
1732 :
1733 18 : CALL dbt_create(bs_env%t_G, t_2c_D)
1734 18 : CALL dbt_create(bs_env%t_W, t_2c_V)
1735 18 : CALL dbt_create(bs_env%t_G, t_2c_Sigma_x)
1736 18 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_V)
1737 18 : CALL dbcsr_create(mat_Sigma_x_Gamma, template=bs_env%mat_ao_ao%matrix)
1738 :
1739 : ! 1. Compute truncated Coulomb operator matrix V^tr(k=0) (cutoff rad: cellsize/2)
1740 : CALL RI_2c_integral_mat(qs_env, fm_Vtr_Gamma, bs_env%fm_RI_RI, bs_env%n_RI, &
1741 18 : bs_env%trunc_coulomb, do_kpoints=.FALSE.)
1742 :
1743 : ! 2. Compute M^-1(k=0) and get M^-1(k=0)*V^tr(k=0)*M^-1(k=0)
1744 18 : CALL multiply_fm_W_MIC_time_with_Minv_Gamma(bs_env, qs_env, fm_Vtr_Gamma(:, 1))
1745 :
1746 38 : DO ispin = 1, bs_env%n_spin
1747 :
1748 : ! 3. Compute density matrix D_µν
1749 20 : CALL G_occ_vir(bs_env, 0.0_dp, bs_env%fm_work_mo(2), ispin, occ=.TRUE., vir=.FALSE.)
1750 :
1751 : CALL fm_to_local_tensor(bs_env%fm_work_mo(2), bs_env%mat_ao_ao%matrix, &
1752 : bs_env%mat_ao_ao_tensor%matrix, t_2c_D, bs_env, &
1753 20 : bs_env%atoms_i_t_group)
1754 :
1755 : CALL fm_to_local_tensor(fm_Vtr_Gamma(1, 1), bs_env%mat_RI_RI%matrix, &
1756 : bs_env%mat_RI_RI_tensor%matrix, t_2c_V, bs_env, &
1757 20 : bs_env%atoms_j_t_group)
1758 :
1759 : ! every group has its own range of i_atoms and j_atoms; only deal with a
1760 : ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
1761 40 : DO i_intval_idx = 1, bs_env%n_intervals_i
1762 60 : DO j_intval_idx = 1, bs_env%n_intervals_j
1763 60 : i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
1764 60 : j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
1765 :
1766 : ! 4. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
1767 : ! 5. M_Qνσ(iτ) = sum_P (νσ|P) (M^-1(k=0)*V^tr(k=0)*M^-1(k=0))_QP(iτ)
1768 20 : CALL compute_3c_and_contract_W(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_V, t_2c_V)
1769 :
1770 : ! 6. tensor operations with D and computation of Σ^x
1771 : ! Σ^x_λσ(k=0) = sum_νQ M_Qνσ(iτ) sum_µ (Qλ|µ) D_νµ
1772 : CALL contract_to_Sigma(t_2c_D, t_3c_x_V, t_2c_Sigma_x, i_atoms, j_atoms, &
1773 40 : qs_env, bs_env, occ=.TRUE., vir=.FALSE.)
1774 :
1775 : END DO ! j_atoms
1776 : END DO ! i_atoms
1777 :
1778 : CALL local_dbt_to_global_mat(t_2c_Sigma_x, bs_env%mat_ao_ao_tensor%matrix, &
1779 20 : mat_Sigma_x_Gamma, bs_env%para_env)
1780 :
1781 : CALL write_matrix(mat_Sigma_x_Gamma, ispin, bs_env%Sigma_x_name, &
1782 20 : bs_env%fm_work_mo(1), qs_env)
1783 :
1784 38 : CALL copy_dbcsr_to_fm(mat_Sigma_x_Gamma, fm_Sigma_x_Gamma(ispin))
1785 :
1786 : END DO ! ispin
1787 :
1788 18 : IF (bs_env%unit_nr > 0) THEN
1789 : WRITE (bs_env%unit_nr, '(T2,A,T55,A,F10.1,A)') &
1790 9 : 'Computed Σ^x(k=0),', ' Execution time', m_walltime() - t1, ' s'
1791 9 : WRITE (bs_env%unit_nr, '(A)') ' '
1792 : END IF
1793 :
1794 18 : CALL dbcsr_release(mat_Sigma_x_Gamma)
1795 18 : CALL dbt_destroy(t_2c_D)
1796 18 : CALL dbt_destroy(t_2c_V)
1797 18 : CALL dbt_destroy(t_2c_Sigma_x)
1798 18 : CALL dbt_destroy(t_3c_x_V)
1799 18 : CALL cp_fm_release(fm_Vtr_Gamma)
1800 :
1801 18 : CALL timestop(handle)
1802 :
1803 36 : END SUBROUTINE compute_Sigma_x
1804 :
1805 : ! **************************************************************************************************
1806 : !> \brief ...
1807 : !> \param bs_env ...
1808 : !> \param qs_env ...
1809 : !> \param fm_W_MIC_time ...
1810 : !> \param fm_Sigma_c_Gamma_time ...
1811 : ! **************************************************************************************************
1812 24 : SUBROUTINE get_Sigma_c(bs_env, qs_env, fm_W_MIC_time, fm_Sigma_c_Gamma_time)
1813 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1814 : TYPE(qs_environment_type), POINTER :: qs_env
1815 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1816 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time
1817 :
1818 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_Sigma_c'
1819 :
1820 : INTEGER :: handle, i_intval_idx, i_t, ispin, &
1821 : j_intval_idx, read_write_index
1822 : INTEGER, DIMENSION(2) :: i_atoms, j_atoms
1823 : REAL(KIND=dp) :: t1, tau
1824 24 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_Sigma_neg_tau, mat_Sigma_pos_tau
1825 408 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, &
1826 216 : t_2c_Sigma_neg_tau, &
1827 600 : t_2c_Sigma_pos_tau, t_2c_W, t_3c_x_W
1828 :
1829 24 : CALL timeset(routineN, handle)
1830 :
1831 : CALL create_mat_for_Sigma_c(bs_env, t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
1832 : t_2c_Sigma_pos_tau, t_3c_x_W, &
1833 24 : mat_Sigma_neg_tau, mat_Sigma_pos_tau)
1834 :
1835 388 : DO i_t = 1, bs_env%num_time_freq_points
1836 :
1837 792 : DO ispin = 1, bs_env%n_spin
1838 :
1839 404 : t1 = m_walltime()
1840 :
1841 404 : read_write_index = i_t + (ispin - 1)*bs_env%num_time_freq_points
1842 :
1843 : ! read self-energy from restart
1844 404 : IF (bs_env%Sigma_c_exists(i_t, ispin)) THEN
1845 120 : CALL fm_read(bs_env%fm_work_mo(1), bs_env, bs_env%Sigma_p_name, read_write_index)
1846 : CALL copy_fm_to_dbcsr(bs_env%fm_work_mo(1), mat_Sigma_pos_tau(i_t, ispin)%matrix, &
1847 120 : keep_sparsity=.FALSE.)
1848 120 : CALL fm_read(bs_env%fm_work_mo(1), bs_env, bs_env%Sigma_n_name, read_write_index)
1849 : CALL copy_fm_to_dbcsr(bs_env%fm_work_mo(1), mat_Sigma_neg_tau(i_t, ispin)%matrix, &
1850 120 : keep_sparsity=.FALSE.)
1851 120 : IF (bs_env%unit_nr > 0) THEN
1852 60 : WRITE (bs_env%unit_nr, '(T2,2A,I3,A,I3,A,F10.1,A)') 'Read Σ^c(iτ,k=0) ', &
1853 60 : 'from file for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1854 120 : ', Execution time', m_walltime() - t1, ' s'
1855 : END IF
1856 :
1857 : CYCLE
1858 :
1859 : END IF
1860 :
1861 284 : tau = bs_env%imag_time_points(i_t)
1862 :
1863 284 : CALL G_occ_vir(bs_env, tau, bs_env%fm_Gocc, ispin, occ=.TRUE., vir=.FALSE.)
1864 284 : CALL G_occ_vir(bs_env, tau, bs_env%fm_Gvir, ispin, occ=.FALSE., vir=.TRUE.)
1865 :
1866 : ! fm G^occ, G^vir and W to local tensor
1867 : CALL fm_to_local_tensor(bs_env%fm_Gocc, bs_env%mat_ao_ao%matrix, &
1868 : bs_env%mat_ao_ao_tensor%matrix, t_2c_Gocc, bs_env, &
1869 284 : bs_env%atoms_i_t_group)
1870 : CALL fm_to_local_tensor(bs_env%fm_Gvir, bs_env%mat_ao_ao%matrix, &
1871 : bs_env%mat_ao_ao_tensor%matrix, t_2c_Gvir, bs_env, &
1872 284 : bs_env%atoms_i_t_group)
1873 : CALL fm_to_local_tensor(fm_W_MIC_time(i_t), bs_env%mat_RI_RI%matrix, &
1874 : bs_env%mat_RI_RI_tensor%matrix, t_2c_W, bs_env, &
1875 284 : bs_env%atoms_j_t_group)
1876 :
1877 : ! every group has its own range of i_atoms and j_atoms; only deal with a
1878 : ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
1879 568 : DO i_intval_idx = 1, bs_env%n_intervals_i
1880 852 : DO j_intval_idx = 1, bs_env%n_intervals_j
1881 852 : i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
1882 852 : j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
1883 :
1884 284 : IF (bs_env%skip_Sigma_occ(i_intval_idx, j_intval_idx) .AND. &
1885 : bs_env%skip_Sigma_vir(i_intval_idx, j_intval_idx)) THEN
1886 : ! Do that only after first timestep to avoid skips due to vanishing G
1887 : ! caused by gaps
1888 18 : IF (i_t == 2) THEN
1889 0 : bs_env%n_skip_sigma = bs_env%n_skip_sigma + 1
1890 : END IF
1891 : CYCLE
1892 : END IF
1893 :
1894 : ! 1. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
1895 : ! 2. tensor operation M_Qνσ(iτ) = sum_P (νσ|P) W^MIC_QP(iτ)
1896 266 : CALL compute_3c_and_contract_W(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_W, t_2c_W)
1897 :
1898 : ! 3. Σ_λσ(iτ,k=0) = sum_νQ M_Qνσ(iτ) sum_µ (Qλ|µ) G^occ_νµ(i|τ|) for τ < 0
1899 : ! (recall M_Qνσ(iτ) = M_Qνσ(-iτ) because W^MIC_PQ(iτ) = W^MIC_PQ(-iτ) )
1900 : CALL contract_to_Sigma(t_2c_Gocc, t_3c_x_W, t_2c_Sigma_neg_tau, i_atoms, j_atoms, &
1901 : qs_env, bs_env, occ=.TRUE., vir=.FALSE., &
1902 266 : can_skip=bs_env%skip_Sigma_occ(i_intval_idx, j_intval_idx))
1903 :
1904 : ! Σ_λσ(iτ,k=0) = sum_νQ M_Qνσ(iτ) sum_µ (Qλ|µ) G^vir_νµ(i|τ|) for τ > 0
1905 : CALL contract_to_Sigma(t_2c_Gvir, t_3c_x_W, t_2c_Sigma_pos_tau, i_atoms, j_atoms, &
1906 : qs_env, bs_env, occ=.FALSE., vir=.TRUE., &
1907 550 : can_skip=bs_env%skip_Sigma_vir(i_intval_idx, j_intval_idx))
1908 :
1909 : END DO ! j_atoms
1910 : END DO ! i_atoms
1911 :
1912 : ! 4. communicate data tensor t_2c_Sigma (which is local in the subgroup)
1913 : ! to the global dbcsr matrix mat_Sigma_pos/neg_tau (which stores Σ for all iτ)
1914 : CALL local_dbt_to_global_mat(t_2c_Sigma_neg_tau, bs_env%mat_ao_ao_tensor%matrix, &
1915 284 : mat_Sigma_neg_tau(i_t, ispin)%matrix, bs_env%para_env)
1916 : CALL local_dbt_to_global_mat(t_2c_Sigma_pos_tau, bs_env%mat_ao_ao_tensor%matrix, &
1917 284 : mat_Sigma_pos_tau(i_t, ispin)%matrix, bs_env%para_env)
1918 :
1919 : CALL write_matrix(mat_Sigma_pos_tau(i_t, ispin)%matrix, read_write_index, &
1920 284 : bs_env%Sigma_p_name, bs_env%fm_work_mo(1), qs_env)
1921 : CALL write_matrix(mat_Sigma_neg_tau(i_t, ispin)%matrix, read_write_index, &
1922 284 : bs_env%Sigma_n_name, bs_env%fm_work_mo(1), qs_env)
1923 :
1924 648 : IF (bs_env%unit_nr > 0) THEN
1925 : WRITE (bs_env%unit_nr, '(T2,A,I10,A,I3,A,F10.1,A)') &
1926 142 : 'Computed Σ^c(iτ,k=0) for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1927 284 : ', Execution time', m_walltime() - t1, ' s'
1928 : END IF
1929 :
1930 : END DO ! ispin
1931 :
1932 : END DO ! i_t
1933 :
1934 24 : IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1935 :
1936 : CALL fill_fm_Sigma_c_Gamma_time(fm_Sigma_c_Gamma_time, bs_env, &
1937 24 : mat_Sigma_pos_tau, mat_Sigma_neg_tau)
1938 :
1939 24 : CALL print_skipping(bs_env)
1940 :
1941 : CALL destroy_mat_Sigma_c(t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
1942 : t_2c_Sigma_pos_tau, t_3c_x_W, fm_W_MIC_time, &
1943 24 : mat_Sigma_neg_tau, mat_Sigma_pos_tau)
1944 :
1945 24 : CALL delete_unnecessary_files(bs_env)
1946 :
1947 24 : CALL timestop(handle)
1948 :
1949 48 : END SUBROUTINE get_Sigma_c
1950 :
1951 : ! **************************************************************************************************
1952 : !> \brief ...
1953 : !> \param bs_env ...
1954 : !> \param t_2c_Gocc ...
1955 : !> \param t_2c_Gvir ...
1956 : !> \param t_2c_W ...
1957 : !> \param t_2c_Sigma_neg_tau ...
1958 : !> \param t_2c_Sigma_pos_tau ...
1959 : !> \param t_3c_x_W ...
1960 : !> \param mat_Sigma_neg_tau ...
1961 : !> \param mat_Sigma_pos_tau ...
1962 : ! **************************************************************************************************
1963 24 : SUBROUTINE create_mat_for_Sigma_c(bs_env, t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
1964 : t_2c_Sigma_pos_tau, t_3c_x_W, &
1965 : mat_Sigma_neg_tau, mat_Sigma_pos_tau)
1966 :
1967 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1968 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, t_2c_W, &
1969 : t_2c_Sigma_neg_tau, &
1970 : t_2c_Sigma_pos_tau, t_3c_x_W
1971 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_Sigma_neg_tau, mat_Sigma_pos_tau
1972 :
1973 : CHARACTER(LEN=*), PARAMETER :: routineN = 'create_mat_for_Sigma_c'
1974 :
1975 : INTEGER :: handle, i_t, ispin
1976 :
1977 24 : CALL timeset(routineN, handle)
1978 :
1979 24 : CALL dbt_create(bs_env%t_G, t_2c_Gocc)
1980 24 : CALL dbt_create(bs_env%t_G, t_2c_Gvir)
1981 24 : CALL dbt_create(bs_env%t_W, t_2c_W)
1982 24 : CALL dbt_create(bs_env%t_G, t_2c_Sigma_neg_tau)
1983 24 : CALL dbt_create(bs_env%t_G, t_2c_Sigma_pos_tau)
1984 24 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_W)
1985 :
1986 24 : NULLIFY (mat_Sigma_neg_tau, mat_Sigma_pos_tau)
1987 528 : ALLOCATE (mat_Sigma_neg_tau(bs_env%num_time_freq_points, bs_env%n_spin))
1988 528 : ALLOCATE (mat_Sigma_pos_tau(bs_env%num_time_freq_points, bs_env%n_spin))
1989 :
1990 52 : DO ispin = 1, bs_env%n_spin
1991 456 : DO i_t = 1, bs_env%num_time_freq_points
1992 404 : ALLOCATE (mat_Sigma_neg_tau(i_t, ispin)%matrix)
1993 404 : ALLOCATE (mat_Sigma_pos_tau(i_t, ispin)%matrix)
1994 404 : CALL dbcsr_create(mat_Sigma_neg_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix)
1995 432 : CALL dbcsr_create(mat_Sigma_pos_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix)
1996 : END DO
1997 : END DO
1998 :
1999 24 : CALL timestop(handle)
2000 :
2001 24 : END SUBROUTINE create_mat_for_Sigma_c
2002 :
2003 : ! **************************************************************************************************
2004 : !> \brief ...
2005 : !> \param qs_env ...
2006 : !> \param bs_env ...
2007 : !> \param i_atoms ...
2008 : !> \param j_atoms ...
2009 : !> \param t_3c_x_W ...
2010 : !> \param t_2c_W ...
2011 : ! **************************************************************************************************
2012 286 : SUBROUTINE compute_3c_and_contract_W(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_W, t_2c_W)
2013 :
2014 : TYPE(qs_environment_type), POINTER :: qs_env
2015 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2016 : INTEGER, DIMENSION(2) :: i_atoms, j_atoms
2017 : TYPE(dbt_type) :: t_3c_x_W, t_2c_W
2018 :
2019 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_3c_and_contract_W'
2020 :
2021 : INTEGER :: handle, RI_intval_idx
2022 : INTEGER(KIND=int_8) :: flop
2023 : INTEGER, DIMENSION(2) :: bounds_P, bounds_Q, RI_atoms
2024 : INTEGER, DIMENSION(2, 2) :: bounds_ao
2025 4862 : TYPE(dbt_type) :: t_3c_for_W, t_3c_x_W_tmp
2026 :
2027 286 : CALL timeset(routineN, handle)
2028 :
2029 286 : CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_W_tmp)
2030 286 : CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_for_W)
2031 :
2032 : ! final layout will be: M_Qνσ(iτ) = sum_P (P|νσ) W^MIC_QP(iτ)
2033 : ! Bounds:
2034 : ! "AO"
2035 : ! -> ν (AO_1 in compute_3c_integrals) bounds from i_atoms and sparse in σ and P
2036 : ! -> σ (AO_2 in compute_3c_integrals) sparse in ν and P
2037 : ! Q bounds from j_atoms
2038 : ! P bounds from inner loop indices and sparse in ν and σ
2039 :
2040 : bounds_Q(1:2) = [bs_env%i_RI_start_from_atom(j_atoms(1)), &
2041 858 : bs_env%i_RI_end_from_atom(j_atoms(2))]
2042 :
2043 572 : DO RI_intval_idx = 1, bs_env%n_intervals_inner_loop_atoms
2044 858 : RI_atoms = bs_env%inner_loop_atom_intervals(1:2, RI_intval_idx)
2045 :
2046 : CALL get_bounds_from_atoms(bounds_P, i_atoms, [1, bs_env%n_atom], &
2047 : bs_env%min_RI_idx_from_AO_AO_atom, &
2048 : bs_env%max_RI_idx_from_AO_AO_atom, &
2049 : atoms_3=RI_atoms, &
2050 : indices_3_start=bs_env%i_RI_start_from_atom, &
2051 858 : indices_3_end=bs_env%i_RI_end_from_atom)
2052 :
2053 : ! σ
2054 : CALL get_bounds_from_atoms(bounds_ao(:, 2), RI_atoms, i_atoms, &
2055 : bs_env%min_AO_idx_from_RI_AO_atom, &
2056 286 : bs_env%max_AO_idx_from_RI_AO_atom)
2057 : ! ν
2058 : CALL get_bounds_from_atoms(bounds_ao(:, 1), RI_atoms, [1, bs_env%n_atom], &
2059 : bs_env%min_AO_idx_from_RI_AO_atom, &
2060 : bs_env%max_AO_idx_from_RI_AO_atom, &
2061 : atoms_3=i_atoms, &
2062 : indices_3_start=bs_env%i_ao_start_from_atom, &
2063 858 : indices_3_end=bs_env%i_ao_end_from_atom)
2064 :
2065 286 : IF (bounds_P(1) > bounds_P(2) .OR. bounds_ao(1, 2) > bounds_ao(2, 2)) THEN
2066 : CYCLE
2067 : END IF
2068 :
2069 : ! 1. compute 3-center integrals (P|µν) ("|": truncated Coulomb operator)
2070 : CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_W, &
2071 286 : atoms_AO_1=i_atoms, atoms_RI=RI_atoms)
2072 :
2073 : ! 2. tensor operation M_Qνσ(iτ) = sum_P W^MIC_QP(iτ) (P|νσ)
2074 : CALL dbt_contract(alpha=1.0_dp, &
2075 : tensor_1=t_2c_W, &
2076 : tensor_2=t_3c_for_W, &
2077 : beta=1.0_dp, &
2078 : tensor_3=t_3c_x_W_tmp, &
2079 : contract_1=[2], notcontract_1=[1], map_1=[1], &
2080 : contract_2=[1], notcontract_2=[2, 3], map_2=[2, 3], &
2081 : bounds_1=bounds_P, &
2082 : bounds_2=bounds_Q, &
2083 : bounds_3=bounds_ao, &
2084 : flop=flop, &
2085 : move_data=.FALSE., &
2086 : filter_eps=bs_env%eps_filter, &
2087 : unit_nr=bs_env%unit_nr_contract, &
2088 572 : log_verbose=bs_env%print_contract_verbose)
2089 :
2090 : END DO ! RI_atoms
2091 :
2092 : ! 3. reorder tensor
2093 286 : CALL dbt_copy(t_3c_x_W_tmp, t_3c_x_W, order=[1, 2, 3], move_data=.TRUE.)
2094 :
2095 286 : CALL dbt_destroy(t_3c_x_W_tmp)
2096 286 : CALL dbt_destroy(t_3c_for_W)
2097 :
2098 286 : CALL timestop(handle)
2099 :
2100 286 : END SUBROUTINE compute_3c_and_contract_W
2101 :
2102 : ! **************************************************************************************************
2103 : !> \brief ...
2104 : !> \param t_2c_G ...
2105 : !> \param t_3c_x_W ...
2106 : !> \param t_2c_Sigma ...
2107 : !> \param i_atoms ...
2108 : !> \param j_atoms ...
2109 : !> \param qs_env ...
2110 : !> \param bs_env ...
2111 : !> \param occ ...
2112 : !> \param vir ...
2113 : !> \param can_skip ...
2114 : ! **************************************************************************************************
2115 552 : SUBROUTINE contract_to_Sigma(t_2c_G, t_3c_x_W, t_2c_Sigma, i_atoms, j_atoms, qs_env, bs_env, &
2116 : occ, vir, can_skip)
2117 : TYPE(dbt_type) :: t_2c_G, t_3c_x_W, t_2c_Sigma
2118 : INTEGER, DIMENSION(2) :: i_atoms, j_atoms
2119 : TYPE(qs_environment_type), POINTER :: qs_env
2120 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2121 : LOGICAL :: occ, vir
2122 : LOGICAL, OPTIONAL :: can_skip
2123 :
2124 : CHARACTER(LEN=*), PARAMETER :: routineN = 'contract_to_Sigma'
2125 :
2126 : INTEGER :: handle, inner_loop_atoms_interval_index
2127 : INTEGER(KIND=int_8) :: flop
2128 : INTEGER, DIMENSION(2) :: bounds_lambda, bounds_mu, bounds_nu, &
2129 : bounds_sigma, IL_atoms
2130 : INTEGER, DIMENSION(2, 2) :: bounds_comb
2131 : REAL(KIND=dp) :: sign_Sigma
2132 13800 : TYPE(dbt_type) :: t_3c_for_G, t_3c_x_G, t_3c_x_G_2
2133 :
2134 552 : CALL timeset(routineN, handle)
2135 :
2136 552 : CPASSERT(occ .EQV. (.NOT. vir))
2137 552 : IF (occ) sign_Sigma = -1.0_dp
2138 552 : IF (vir) sign_Sigma = 1.0_dp
2139 :
2140 552 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_G)
2141 552 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_G)
2142 552 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_G_2)
2143 :
2144 : ! Here, in the first step e.g., is computed: N_Qλν = sum_µ (Qλ|µ) G_νµ
2145 : ! Afterwards e.g., is computed: Σ_λσ = sum_νQ M_Qνσ N_Qνλ (after reordering)
2146 : ! Bounds:
2147 : ! "comb" (combined index)
2148 : ! -> Q bounds from j_atoms and sparse in λ
2149 : ! -> λ (AO_1 in compute_3c_integrals) sparse in Q and µ
2150 : ! µ (AO_2 in compute_3c_integrals) bounds from inner loop "IL" indices and sparse in Q and λ
2151 : ! ν bounds from i_atoms
2152 : ! σ sparse in ν
2153 :
2154 : ! ν
2155 : bounds_nu(1:2) = [bs_env%i_ao_start_from_atom(i_atoms(1)), &
2156 1656 : bs_env%i_ao_end_from_atom(i_atoms(2))]
2157 :
2158 1104 : DO inner_loop_atoms_interval_index = 1, bs_env%n_intervals_inner_loop_atoms
2159 1656 : IL_atoms = bs_env%inner_loop_atom_intervals(1:2, inner_loop_atoms_interval_index)
2160 :
2161 : ! µ
2162 : CALL get_bounds_from_atoms(bounds_mu, j_atoms, [1, bs_env%n_atom], &
2163 : bs_env%min_AO_idx_from_RI_AO_atom, &
2164 : bs_env%max_AO_idx_from_RI_AO_atom, &
2165 : atoms_3=IL_atoms, &
2166 : indices_3_start=bs_env%i_ao_start_from_atom, &
2167 1656 : indices_3_end=bs_env%i_ao_end_from_atom)
2168 :
2169 : ! Q
2170 : CALL get_bounds_from_atoms(bounds_comb(:, 1), IL_atoms, [1, bs_env%n_atom], &
2171 : bs_env%min_RI_idx_from_AO_AO_atom, &
2172 : bs_env%max_RI_idx_from_AO_AO_atom, &
2173 : atoms_3=j_atoms, &
2174 : indices_3_start=bs_env%i_RI_start_from_atom, &
2175 1656 : indices_3_end=bs_env%i_RI_end_from_atom)
2176 :
2177 : ! λ
2178 : CALL get_bounds_from_atoms(bounds_comb(:, 2), j_atoms, IL_atoms, &
2179 : bs_env%min_AO_idx_from_RI_AO_atom, &
2180 552 : bs_env%max_AO_idx_from_RI_AO_atom)
2181 :
2182 552 : IF (bounds_mu(1) > bounds_mu(2) .OR. bounds_comb(1, 1) > bounds_comb(2, 1) .OR. &
2183 : bounds_comb(1, 2) > bounds_comb(2, 2)) THEN
2184 : CYCLE
2185 : END IF
2186 :
2187 : CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_G, &
2188 552 : atoms_RI=j_atoms, atoms_AO_2=IL_atoms)
2189 :
2190 : CALL dbt_contract(alpha=1.0_dp, &
2191 : tensor_1=t_2c_G, &
2192 : tensor_2=t_3c_for_G, &
2193 : beta=1.0_dp, &
2194 : tensor_3=t_3c_x_G, &
2195 : contract_1=[2], notcontract_1=[1], map_1=[3], &
2196 : contract_2=[3], notcontract_2=[1, 2], map_2=[1, 2], &
2197 : bounds_1=bounds_mu, &
2198 : bounds_2=bounds_nu, &
2199 : bounds_3=bounds_comb, &
2200 : flop=flop, &
2201 : move_data=.FALSE., &
2202 : filter_eps=bs_env%eps_filter, &
2203 : unit_nr=bs_env%unit_nr_contract, &
2204 1104 : log_verbose=bs_env%print_contract_verbose)
2205 : END DO ! IL_atoms
2206 :
2207 : ! Reordering: N_Qλν -> N_Qνλ
2208 552 : CALL dbt_copy(t_3c_x_G, t_3c_x_G_2, order=[1, 3, 2], move_data=.TRUE.)
2209 :
2210 : ! Here, the last contraction is done, e.g., Σ_λσ = sum_νQ M_Qνσ N_Qνλ
2211 : ! Bounds as above, new "comb" with upper ingredients
2212 : bounds_comb(1:2, 1) = [bs_env%i_RI_start_from_atom(j_atoms(1)), &
2213 1656 : bs_env%i_RI_end_from_atom(j_atoms(2))]
2214 1656 : bounds_comb(1:2, 2) = bounds_nu(1:2)
2215 :
2216 : CALL get_bounds_from_atoms(bounds_lambda, j_atoms, [1, bs_env%n_atom], &
2217 : bs_env%min_AO_idx_from_RI_AO_atom, &
2218 1656 : bs_env%max_AO_idx_from_RI_AO_atom)
2219 : CALL get_bounds_from_atoms(bounds_sigma, [1, bs_env%n_atom], i_atoms, &
2220 : bs_env%min_AO_idx_from_RI_AO_atom, &
2221 1656 : bs_env%max_AO_idx_from_RI_AO_atom)
2222 :
2223 552 : IF (bounds_sigma(1) > bounds_sigma(2) .OR. bounds_lambda(1) > bounds_lambda(2)) THEN
2224 0 : flop = 0_int_8
2225 : ELSE
2226 : CALL dbt_contract(alpha=sign_Sigma, &
2227 : tensor_1=t_3c_x_W, &
2228 : tensor_2=t_3c_x_G_2, &
2229 : beta=1.0_dp, &
2230 : tensor_3=t_2c_Sigma, &
2231 : contract_1=[1, 2], notcontract_1=[3], map_1=[1], &
2232 : contract_2=[1, 2], notcontract_2=[3], map_2=[2], &
2233 : bounds_1=bounds_comb, &
2234 : bounds_2=bounds_sigma, &
2235 : bounds_3=bounds_lambda, &
2236 : filter_eps=bs_env%eps_filter, move_data=.FALSE., flop=flop, &
2237 : unit_nr=bs_env%unit_nr_contract, &
2238 552 : log_verbose=bs_env%print_contract_verbose)
2239 : END IF
2240 :
2241 552 : IF (PRESENT(can_skip)) THEN
2242 532 : IF (flop == 0_int_8) can_skip = .TRUE.
2243 : END IF
2244 :
2245 552 : CALL dbt_destroy(t_3c_for_G)
2246 552 : CALL dbt_destroy(t_3c_x_G)
2247 552 : CALL dbt_destroy(t_3c_x_G_2)
2248 :
2249 552 : CALL timestop(handle)
2250 :
2251 552 : END SUBROUTINE contract_to_Sigma
2252 :
2253 : ! **************************************************************************************************
2254 : !> \brief ...
2255 : !> \param fm_Sigma_c_Gamma_time ...
2256 : !> \param bs_env ...
2257 : !> \param mat_Sigma_pos_tau ...
2258 : !> \param mat_Sigma_neg_tau ...
2259 : ! **************************************************************************************************
2260 34 : SUBROUTINE fill_fm_Sigma_c_Gamma_time(fm_Sigma_c_Gamma_time, bs_env, &
2261 : mat_Sigma_pos_tau, mat_Sigma_neg_tau)
2262 :
2263 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time
2264 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2265 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_Sigma_pos_tau, mat_Sigma_neg_tau
2266 :
2267 : CHARACTER(LEN=*), PARAMETER :: routineN = 'fill_fm_Sigma_c_Gamma_time'
2268 :
2269 : INTEGER :: handle, i_t, ispin, pos_neg
2270 :
2271 34 : CALL timeset(routineN, handle)
2272 :
2273 1324 : ALLOCATE (fm_Sigma_c_Gamma_time(bs_env%num_time_freq_points, 2, bs_env%n_spin))
2274 74 : DO ispin = 1, bs_env%n_spin
2275 608 : DO i_t = 1, bs_env%num_time_freq_points
2276 1602 : DO pos_neg = 1, 2
2277 : CALL cp_fm_create(fm_Sigma_c_Gamma_time(i_t, pos_neg, ispin), &
2278 1602 : bs_env%fm_s_Gamma%matrix_struct)
2279 : END DO
2280 : CALL copy_dbcsr_to_fm(mat_Sigma_pos_tau(i_t, ispin)%matrix, &
2281 534 : fm_Sigma_c_Gamma_time(i_t, 1, ispin))
2282 : CALL copy_dbcsr_to_fm(mat_Sigma_neg_tau(i_t, ispin)%matrix, &
2283 574 : fm_Sigma_c_Gamma_time(i_t, 2, ispin))
2284 : END DO
2285 : END DO
2286 :
2287 34 : CALL timestop(handle)
2288 :
2289 34 : END SUBROUTINE fill_fm_Sigma_c_Gamma_time
2290 :
2291 : ! **************************************************************************************************
2292 : !> \brief ...
2293 : !> \param bs_env ...
2294 : ! **************************************************************************************************
2295 24 : SUBROUTINE print_skipping(bs_env)
2296 :
2297 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2298 :
2299 : CHARACTER(LEN=*), PARAMETER :: routineN = 'print_skipping'
2300 :
2301 : INTEGER :: handle, n_pairs
2302 :
2303 24 : CALL timeset(routineN, handle)
2304 :
2305 24 : n_pairs = bs_env%n_intervals_i*bs_env%n_intervals_j*bs_env%n_spin
2306 :
2307 24 : CALL bs_env%para_env_tensor%sum(bs_env%n_skip_sigma)
2308 24 : CALL bs_env%para_env_tensor%sum(bs_env%n_skip_chi)
2309 24 : CALL bs_env%para_env_tensor%sum(n_pairs)
2310 :
2311 24 : IF (bs_env%unit_nr > 0) THEN
2312 : WRITE (bs_env%unit_nr, '(T2,A,T74,F7.1,A)') &
2313 12 : 'Sparsity of Σ^c(iτ,k=0): Percentage of skipped atom pairs:', &
2314 24 : REAL(100*bs_env%n_skip_sigma, KIND=dp)/REAL(n_pairs, KIND=dp), ' %'
2315 : WRITE (bs_env%unit_nr, '(T2,A,T74,F7.1,A)') &
2316 12 : 'Sparsity of χ(iτ,k=0): Percentage of skipped atom pairs:', &
2317 24 : REAL(100*bs_env%n_skip_chi, KIND=dp)/REAL(n_pairs, KIND=dp), ' %'
2318 : END IF
2319 :
2320 24 : CALL timestop(handle)
2321 :
2322 24 : END SUBROUTINE print_skipping
2323 :
2324 : ! **************************************************************************************************
2325 : !> \brief ...
2326 : !> \param t_2c_Gocc ...
2327 : !> \param t_2c_Gvir ...
2328 : !> \param t_2c_W ...
2329 : !> \param t_2c_Sigma_neg_tau ...
2330 : !> \param t_2c_Sigma_pos_tau ...
2331 : !> \param t_3c_x_W ...
2332 : !> \param fm_W_MIC_time ...
2333 : !> \param mat_Sigma_neg_tau ...
2334 : !> \param mat_Sigma_pos_tau ...
2335 : ! **************************************************************************************************
2336 24 : SUBROUTINE destroy_mat_Sigma_c(t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
2337 : t_2c_Sigma_pos_tau, t_3c_x_W, fm_W_MIC_time, &
2338 : mat_Sigma_neg_tau, mat_Sigma_pos_tau)
2339 :
2340 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, t_2c_W, &
2341 : t_2c_Sigma_neg_tau, &
2342 : t_2c_Sigma_pos_tau, t_3c_x_W
2343 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
2344 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_Sigma_neg_tau, mat_Sigma_pos_tau
2345 :
2346 : CHARACTER(LEN=*), PARAMETER :: routineN = 'destroy_mat_Sigma_c'
2347 :
2348 : INTEGER :: handle
2349 :
2350 24 : CALL timeset(routineN, handle)
2351 :
2352 24 : CALL dbt_destroy(t_2c_Gocc)
2353 24 : CALL dbt_destroy(t_2c_Gvir)
2354 24 : CALL dbt_destroy(t_2c_W)
2355 24 : CALL dbt_destroy(t_2c_Sigma_neg_tau)
2356 24 : CALL dbt_destroy(t_2c_Sigma_pos_tau)
2357 24 : CALL dbt_destroy(t_3c_x_W)
2358 24 : CALL cp_fm_release(fm_W_MIC_time)
2359 24 : CALL dbcsr_deallocate_matrix_set(mat_Sigma_neg_tau)
2360 24 : CALL dbcsr_deallocate_matrix_set(mat_Sigma_pos_tau)
2361 :
2362 24 : CALL timestop(handle)
2363 :
2364 24 : END SUBROUTINE destroy_mat_Sigma_c
2365 :
2366 : ! **************************************************************************************************
2367 : !> \brief ...
2368 : !> \param bs_env ...
2369 : ! **************************************************************************************************
2370 34 : SUBROUTINE delete_unnecessary_files(bs_env)
2371 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2372 :
2373 : CHARACTER(LEN=*), PARAMETER :: routineN = 'delete_unnecessary_files'
2374 :
2375 : CHARACTER(LEN=default_path_length) :: f_chi, f_W_t, prefix
2376 : INTEGER :: handle, i_t
2377 :
2378 34 : CALL timeset(routineN, handle)
2379 :
2380 34 : prefix = bs_env%prefix
2381 :
2382 508 : DO i_t = 1, bs_env%num_time_freq_points
2383 :
2384 474 : IF (i_t < 10) THEN
2385 294 : WRITE (f_chi, '(3A,I1,A)') TRIM(prefix), bs_env%chi_name, "_00", i_t, ".matrix"
2386 294 : WRITE (f_W_t, '(3A,I1,A)') TRIM(prefix), bs_env%W_time_name, "_00", i_t, ".matrix"
2387 180 : ELSE IF (i_t < 100) THEN
2388 180 : WRITE (f_chi, '(3A,I2,A)') TRIM(prefix), bs_env%chi_name, "_0", i_t, ".matrix"
2389 180 : WRITE (f_W_t, '(3A,I2,A)') TRIM(prefix), bs_env%W_time_name, "_0", i_t, ".matrix"
2390 : ELSE
2391 0 : CPABORT('Please implement more than 99 time/frequency points.')
2392 : END IF
2393 :
2394 474 : CALL safe_delete(f_chi, bs_env)
2395 508 : CALL safe_delete(f_W_t, bs_env)
2396 :
2397 : END DO
2398 :
2399 34 : CALL timestop(handle)
2400 :
2401 34 : END SUBROUTINE delete_unnecessary_files
2402 :
2403 : ! **************************************************************************************************
2404 : !> \brief ...
2405 : !> \param filename ...
2406 : !> \param bs_env ...
2407 : ! **************************************************************************************************
2408 948 : SUBROUTINE safe_delete(filename, bs_env)
2409 : CHARACTER(LEN=*) :: filename
2410 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2411 :
2412 : CHARACTER(LEN=*), PARAMETER :: routineN = 'safe_delete'
2413 :
2414 : INTEGER :: handle
2415 : LOGICAL :: file_exists
2416 :
2417 948 : CALL timeset(routineN, handle)
2418 :
2419 948 : IF (bs_env%para_env%mepos == 0) THEN
2420 :
2421 474 : INQUIRE (file=TRIM(filename), exist=file_exists)
2422 474 : IF (file_exists) CALL mp_file_delete(TRIM(filename))
2423 :
2424 : END IF
2425 :
2426 948 : CALL timestop(handle)
2427 :
2428 948 : END SUBROUTINE safe_delete
2429 :
2430 : ! **************************************************************************************************
2431 : !> \brief ...
2432 : !> \param bs_env ...
2433 : !> \param qs_env ...
2434 : !> \param fm_Sigma_x_Gamma ...
2435 : !> \param fm_Sigma_c_Gamma_time ...
2436 : ! **************************************************************************************************
2437 34 : SUBROUTINE compute_QP_energies(bs_env, qs_env, fm_Sigma_x_Gamma, fm_Sigma_c_Gamma_time)
2438 :
2439 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2440 : TYPE(qs_environment_type), POINTER :: qs_env
2441 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma
2442 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time
2443 :
2444 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_QP_energies'
2445 :
2446 : INTEGER :: handle, ikp, ispin, j_t
2447 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: Sigma_x_ikp_n, V_xc_ikp_n
2448 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: Sigma_c_ikp_n_freq, Sigma_c_ikp_n_time
2449 : TYPE(cp_cfm_type) :: cfm_ks_ikp, cfm_mos_ikp, cfm_s_ikp, &
2450 : cfm_Sigma_x_ikp, cfm_work_ikp
2451 :
2452 34 : CALL timeset(routineN, handle)
2453 :
2454 34 : CALL cp_cfm_create(cfm_mos_ikp, bs_env%fm_s_Gamma%matrix_struct)
2455 34 : CALL cp_cfm_create(cfm_work_ikp, bs_env%fm_s_Gamma%matrix_struct)
2456 : ! JW TODO: fully distribute these arrays at given time; also eigenvalues in bs_env
2457 136 : ALLOCATE (V_xc_ikp_n(bs_env%n_ao), Sigma_x_ikp_n(bs_env%n_ao))
2458 170 : ALLOCATE (Sigma_c_ikp_n_time(bs_env%n_ao, bs_env%num_time_freq_points, 2))
2459 102 : ALLOCATE (Sigma_c_ikp_n_freq(bs_env%n_ao, bs_env%num_time_freq_points, 2))
2460 :
2461 74 : DO ispin = 1, bs_env%n_spin
2462 :
2463 126 : DO ikp = 1, bs_env%nkp_bs_and_DOS
2464 :
2465 : ! 1. get H^KS_µν(k_i) from H^KS_µν(k=0)
2466 : CALL cfm_ikp_from_fm_Gamma(cfm_ks_ikp, bs_env%fm_ks_Gamma(ispin), &
2467 52 : ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2468 :
2469 : ! 2. get S_µν(k_i) from S_µν(k=0)
2470 : CALL cfm_ikp_from_fm_Gamma(cfm_s_ikp, bs_env%fm_s_Gamma, &
2471 52 : ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2472 :
2473 : ! 3. Diagonalize (Roothaan-Hall): H_KS(k_i)*C(k_i) = S(k_i)*C(k_i)*ϵ(k_i)
2474 : CALL cp_cfm_geeig(cfm_ks_ikp, cfm_s_ikp, cfm_mos_ikp, &
2475 52 : bs_env%eigenval_scf(:, ikp, ispin), cfm_work_ikp)
2476 :
2477 : ! 4. V^xc_µν(k=0) -> V^xc_µν(k_i) -> V^xc_nn(k_i)
2478 : CALL to_ikp_and_mo(V_xc_ikp_n, bs_env%fm_V_xc_Gamma(ispin), &
2479 52 : ikp, qs_env, bs_env, cfm_mos_ikp)
2480 :
2481 : ! 5. Σ^x_µν(k=0) -> Σ^x_µν(k_i) -> Σ^x_nn(k_i)
2482 : CALL to_ikp_and_mo(Sigma_x_ikp_n, fm_Sigma_x_Gamma(ispin), &
2483 52 : ikp, qs_env, bs_env, cfm_mos_ikp)
2484 :
2485 : ! 6. Σ^c_µν(k=0,+/-i|τ_j|) -> Σ^c_µν(k_i,+/-i|τ_j|) -> Σ^c_nn(k_i,+/-i|τ_j|)
2486 690 : DO j_t = 1, bs_env%num_time_freq_points
2487 : CALL to_ikp_and_mo(Sigma_c_ikp_n_time(:, j_t, 1), &
2488 : fm_Sigma_c_Gamma_time(j_t, 1, ispin), &
2489 638 : ikp, qs_env, bs_env, cfm_mos_ikp)
2490 : CALL to_ikp_and_mo(Sigma_c_ikp_n_time(:, j_t, 2), &
2491 : fm_Sigma_c_Gamma_time(j_t, 2, ispin), &
2492 690 : ikp, qs_env, bs_env, cfm_mos_ikp)
2493 : END DO
2494 :
2495 : ! 7. Σ^c_nn(k_i,iτ) -> Σ^c_nn(k_i,iω)
2496 52 : CALL time_to_freq(bs_env, Sigma_c_ikp_n_time, Sigma_c_ikp_n_freq, ispin)
2497 :
2498 : ! 8. Analytic continuation Σ^c_nn(k_i,iω) -> Σ^c_nn(k_i,ϵ) and
2499 : ! ϵ_nk_i^GW = ϵ_nk_i^DFT + Σ^c_nn(k_i,ϵ) + Σ^x_nn(k_i) - v^xc_nn(k_i)
2500 : CALL analyt_conti_and_print(bs_env, Sigma_c_ikp_n_freq, Sigma_x_ikp_n, V_xc_ikp_n, &
2501 92 : bs_env%eigenval_scf(:, ikp, ispin), ikp, ispin)
2502 :
2503 : END DO ! ikp_DOS
2504 :
2505 : END DO ! ispin
2506 :
2507 34 : CALL get_all_VBM_CBM_bandgaps(bs_env)
2508 :
2509 34 : CALL cp_fm_release(fm_Sigma_x_Gamma)
2510 34 : CALL cp_fm_release(fm_Sigma_c_Gamma_time)
2511 34 : CALL cp_cfm_release(cfm_ks_ikp)
2512 34 : CALL cp_cfm_release(cfm_s_ikp)
2513 34 : CALL cp_cfm_release(cfm_mos_ikp)
2514 34 : CALL cp_cfm_release(cfm_work_ikp)
2515 34 : CALL cp_cfm_release(cfm_Sigma_x_ikp)
2516 :
2517 34 : CALL timestop(handle)
2518 :
2519 68 : END SUBROUTINE compute_QP_energies
2520 :
2521 : ! **************************************************************************************************
2522 : !> \brief ...
2523 : !> \param array_ikp_n ...
2524 : !> \param fm_Gamma ...
2525 : !> \param ikp ...
2526 : !> \param qs_env ...
2527 : !> \param bs_env ...
2528 : !> \param cfm_mos_ikp ...
2529 : ! **************************************************************************************************
2530 1380 : SUBROUTINE to_ikp_and_mo(array_ikp_n, fm_Gamma, ikp, qs_env, bs_env, cfm_mos_ikp)
2531 :
2532 : REAL(KIND=dp), DIMENSION(:) :: array_ikp_n
2533 : TYPE(cp_fm_type) :: fm_Gamma
2534 : INTEGER :: ikp
2535 : TYPE(qs_environment_type), POINTER :: qs_env
2536 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2537 : TYPE(cp_cfm_type) :: cfm_mos_ikp
2538 :
2539 : CHARACTER(LEN=*), PARAMETER :: routineN = 'to_ikp_and_mo'
2540 :
2541 : INTEGER :: handle
2542 : TYPE(cp_fm_type) :: fm_ikp_mo_re
2543 :
2544 1380 : CALL timeset(routineN, handle)
2545 :
2546 1380 : CALL cp_fm_create(fm_ikp_mo_re, fm_Gamma%matrix_struct)
2547 :
2548 1380 : CALL fm_Gamma_ao_to_cfm_ikp_mo(fm_Gamma, fm_ikp_mo_re, ikp, qs_env, bs_env, cfm_mos_ikp)
2549 :
2550 1380 : CALL cp_fm_get_diag(fm_ikp_mo_re, array_ikp_n)
2551 :
2552 1380 : CALL cp_fm_release(fm_ikp_mo_re)
2553 :
2554 1380 : CALL timestop(handle)
2555 :
2556 1380 : END SUBROUTINE to_ikp_and_mo
2557 :
2558 : ! **************************************************************************************************
2559 : !> \brief ...
2560 : !> \param fm_Gamma ...
2561 : !> \param fm_ikp_mo_re ...
2562 : !> \param ikp ...
2563 : !> \param qs_env ...
2564 : !> \param bs_env ...
2565 : !> \param cfm_mos_ikp ...
2566 : ! **************************************************************************************************
2567 5520 : SUBROUTINE fm_Gamma_ao_to_cfm_ikp_mo(fm_Gamma, fm_ikp_mo_re, ikp, qs_env, bs_env, cfm_mos_ikp)
2568 : TYPE(cp_fm_type) :: fm_Gamma, fm_ikp_mo_re
2569 : INTEGER :: ikp
2570 : TYPE(qs_environment_type), POINTER :: qs_env
2571 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2572 : TYPE(cp_cfm_type) :: cfm_mos_ikp
2573 :
2574 : CHARACTER(LEN=*), PARAMETER :: routineN = 'fm_Gamma_ao_to_cfm_ikp_mo'
2575 :
2576 : INTEGER :: handle, nmo
2577 : TYPE(cp_cfm_type) :: cfm_ikp_ao, cfm_ikp_mo, cfm_tmp
2578 :
2579 1380 : CALL timeset(routineN, handle)
2580 :
2581 1380 : CALL cp_cfm_create(cfm_ikp_ao, fm_Gamma%matrix_struct)
2582 1380 : CALL cp_cfm_create(cfm_ikp_mo, fm_Gamma%matrix_struct)
2583 1380 : CALL cp_cfm_create(cfm_tmp, fm_Gamma%matrix_struct)
2584 :
2585 : ! get cfm_µν(k_i) from fm_µν(k=0)
2586 1380 : CALL cfm_ikp_from_fm_Gamma(cfm_ikp_ao, fm_Gamma, ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2587 :
2588 1380 : nmo = bs_env%n_ao
2589 1380 : CALL parallel_gemm('N', 'N', nmo, nmo, nmo, z_one, cfm_ikp_ao, cfm_mos_ikp, z_zero, cfm_tmp)
2590 1380 : CALL parallel_gemm('C', 'N', nmo, nmo, nmo, z_one, cfm_mos_ikp, cfm_tmp, z_zero, cfm_ikp_mo)
2591 :
2592 1380 : CALL cp_cfm_to_fm(cfm_ikp_mo, fm_ikp_mo_re)
2593 :
2594 1380 : CALL cp_cfm_release(cfm_ikp_mo)
2595 1380 : CALL cp_cfm_release(cfm_ikp_ao)
2596 1380 : CALL cp_cfm_release(cfm_tmp)
2597 :
2598 1380 : CALL timestop(handle)
2599 :
2600 1380 : END SUBROUTINE fm_Gamma_ao_to_cfm_ikp_mo
2601 :
2602 : ! **************************************************************************************************
2603 : !> \brief Computes bounds (AO or RI) for given atom intervals atoms_1 and atoms_2 from indices_min
2604 : !> and indices_max and returns them in bounds_out.
2605 : !> In case, atoms_3 and indices_3 are given, the bounds are computed as the intersection
2606 : !> \param bounds_out Bounds to be computed
2607 : !> \param atoms_1 First atom interval
2608 : !> \param atoms_2 Second atom interval
2609 : !> \param indices_min Minimum indices for each atom pair (typically from bs_env,
2610 : !> computed in get_i_j_atom_ranges in gw_utils.F, e.g. bs_env%min_RI_idx_from_AO_AO_atom)
2611 : !> \param indices_max Maximum indices for each atom pair (typically from bs_env,
2612 : !> computed in get_i_j_atom_ranges in gw_utils.F)
2613 : !> \param atoms_3 (Optional) Third atom interval for intersection
2614 : !> \param indices_3_start (Optional) Indices for third atom interval for intersection
2615 : !> \param indices_3_end (Optional) Indices for third atom interval for intersection
2616 : ! **************************************************************************************************
2617 5778 : SUBROUTINE get_bounds_from_atoms(bounds_out, atoms_1, atoms_2, indices_min, indices_max, &
2618 5778 : atoms_3, indices_3_start, indices_3_end)
2619 :
2620 : INTEGER, DIMENSION(2), INTENT(OUT) :: bounds_out
2621 : INTEGER, DIMENSION(2), INTENT(IN) :: atoms_1, atoms_2
2622 : INTEGER, DIMENSION(:, :) :: indices_min, indices_max
2623 : INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: atoms_3
2624 : INTEGER, DIMENSION(:), OPTIONAL :: indices_3_start, indices_3_end
2625 :
2626 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_bounds_from_atoms'
2627 :
2628 : INTEGER :: handle, i_at, j_at
2629 :
2630 5778 : CALL timeset(routineN, handle)
2631 5778 : bounds_out(1) = HUGE(0)
2632 5778 : bounds_out(2) = -1
2633 : !Loop over all atoms in the two intervals and find min/max indices
2634 17870 : DO i_at = atoms_1(1), atoms_1(2)
2635 43662 : DO j_at = atoms_2(1), atoms_2(2)
2636 25792 : bounds_out(1) = MIN(bounds_out(1), indices_min(i_at, j_at))
2637 37884 : bounds_out(2) = MAX(bounds_out(2), indices_max(i_at, j_at))
2638 : END DO
2639 : END DO
2640 :
2641 5778 : IF (PRESENT(atoms_3) .AND. PRESENT(indices_3_start) .AND. PRESENT(indices_3_end)) THEN
2642 2756 : bounds_out(1) = MAX(bounds_out(1), indices_3_start(atoms_3(1)))
2643 2756 : bounds_out(2) = MIN(bounds_out(2), indices_3_end(atoms_3(2)))
2644 : END IF
2645 :
2646 5778 : CALL timestop(handle)
2647 :
2648 5778 : END SUBROUTINE get_bounds_from_atoms
2649 :
2650 : END MODULE gw_large_cell_gamma
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