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_tensor_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_types, ONLY: &
47 : cp_fm_create, cp_fm_get_diag, cp_fm_get_info, cp_fm_read_unformatted, cp_fm_release, &
48 : cp_fm_set_all, cp_fm_to_fm, cp_fm_type, cp_fm_write_unformatted
49 : USE cp_log_handling, ONLY: cp_get_default_logger,&
50 : cp_logger_type
51 : USE cp_output_handling, ONLY: cp_p_file,&
52 : cp_print_key_should_output,&
53 : cp_print_key_unit_nr
54 : USE dbt_api, ONLY: dbt_clear,&
55 : dbt_contract,&
56 : dbt_copy,&
57 : dbt_create,&
58 : dbt_destroy,&
59 : dbt_filter,&
60 : dbt_type
61 : USE gw_utils, ONLY: analyt_conti_and_print,&
62 : de_init_bs_env,&
63 : time_to_freq
64 : USE gw_utils_communication, ONLY: fm_to_local_tensor,&
65 : local_dbt_to_global_mat
66 : USE gw_utils_fm, ONLY: cfm_contract_ABA,&
67 : fm_contract_ABA
68 : USE input_constants, ONLY: G0W0,&
69 : rtp_method_bse,&
70 : rtp_method_bse_linearized
71 : USE input_section_types, ONLY: section_vals_type
72 : USE kinds, ONLY: default_path_length,&
73 : dp,&
74 : int_8
75 : USE kpoint_coulomb_2c, ONLY: build_2c_coulomb_matrix_kp
76 : USE kpoint_types, ONLY: kpoint_type
77 : USE machine, ONLY: m_walltime
78 : USE mathconstants, ONLY: twopi,&
79 : z_one,&
80 : z_zero
81 : USE message_passing, ONLY: mp_file_delete
82 : USE mp2_ri_2c, ONLY: RI_2c_integral_mat
83 : USE parallel_gemm_api, ONLY: parallel_gemm
84 : USE particle_types, ONLY: particle_type
85 : USE post_scf_bandstructure_types, ONLY: post_scf_bandstructure_type
86 : USE post_scf_bandstructure_utils, ONLY: MIC_contribution_from_ikp,&
87 : cfm_ikp_from_fm_Gamma,&
88 : get_all_VBM_CBM_bandgaps
89 : USE qs_environment_types, ONLY: get_qs_env,&
90 : qs_environment_type
91 : USE qs_kind_types, ONLY: qs_kind_type
92 : USE qs_tensors, ONLY: build_3c_integrals
93 : USE rpa_gw_kpoints_util, ONLY: cp_cfm_power
94 : #include "./base/base_uses.f90"
95 :
96 : IMPLICIT NONE
97 :
98 : PRIVATE
99 :
100 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_tensor_large_cell_Gamma'
101 :
102 : PUBLIC :: gw_calc_tensor_large_cell_Gamma, &
103 : compute_3c_integrals, G_occ_vir, fm_read, write_matrix, &
104 : fill_fm_Sigma_c_Gamma_time, delete_unnecessary_files, get_W_MIC, &
105 : create_fm_W_MIC_time, Fourier_transform_w_to_t, &
106 : compute_fm_chi_Gamma_freq, compute_QP_energies, fm_write
107 :
108 : CONTAINS
109 :
110 : ! **************************************************************************************************
111 : !> \brief Perform GW band structure calculation
112 : !> \param qs_env ...
113 : !> \param bs_env Band-structure environment containing GW parameters.
114 : !> \par History
115 : !> * 07.2023 created [Jan Wilhelm]
116 : ! **************************************************************************************************
117 68 : SUBROUTINE gw_calc_tensor_large_cell_Gamma(qs_env, bs_env)
118 : TYPE(qs_environment_type), POINTER :: qs_env
119 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
120 :
121 : CHARACTER(LEN=*), PARAMETER :: routineN = 'gw_calc_tensor_large_cell_Gamma'
122 :
123 : INTEGER :: handle
124 68 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma, fm_W_MIC_time
125 68 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time
126 :
127 68 : CALL timeset(routineN, handle)
128 :
129 68 : CALL cite_reference(Graml2024)
130 :
131 : ! 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)
132 : ! 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)
133 : ! 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|)]
134 68 : CALL get_mat_chi_Gamma_tau(bs_env, qs_env, bs_env%mat_chi_Gamma_tau)
135 :
136 : ! 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
137 68 : CALL get_W_MIC(bs_env, qs_env, bs_env%mat_chi_Gamma_tau, fm_W_MIC_time)
138 :
139 : ! 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>
140 : ! Σ^x_λσ(k=0) = sum_νQ [sum_P (νσ|P) V^trunc_PQ] [sum_µ (λµ|Q) D_µν)]
141 68 : CALL get_Sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
142 :
143 : ! 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
144 : ! 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
145 68 : CALL get_Sigma_c(bs_env, qs_env, fm_W_MIC_time, fm_Sigma_c_Gamma_time)
146 :
147 : ! 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)
148 68 : CALL compute_QP_energies(bs_env, qs_env, fm_Sigma_x_Gamma, fm_Sigma_c_Gamma_time)
149 :
150 68 : CALL de_init_bs_env(qs_env, bs_env)
151 :
152 68 : CALL timestop(handle)
153 :
154 68 : END SUBROUTINE gw_calc_tensor_large_cell_Gamma
155 :
156 : ! **************************************************************************************************
157 : !> \brief ...
158 : !> \param bs_env ...
159 : !> \param qs_env ...
160 : !> \param mat_chi_Gamma_tau ...
161 : ! **************************************************************************************************
162 68 : SUBROUTINE get_mat_chi_Gamma_tau(bs_env, qs_env, mat_chi_Gamma_tau)
163 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
164 : TYPE(qs_environment_type), POINTER :: qs_env
165 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
166 :
167 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_mat_chi_Gamma_tau'
168 :
169 : INTEGER :: handle, i_intval_idx, i_t, inner_loop_atoms_interval_index, ispin, j_intval_idx
170 : INTEGER(KIND=int_8) :: flop
171 : INTEGER, DIMENSION(2) :: bounds_P, bounds_Q, i_atoms, IL_atoms, &
172 : j_atoms
173 : INTEGER, DIMENSION(2, 2) :: bounds_comb
174 : LOGICAL :: dist_too_long_i, dist_too_long_j
175 : REAL(KIND=dp) :: t1, tau
176 1700 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, &
177 1156 : t_3c_for_Gvir, t_3c_x_Gocc, &
178 1156 : t_3c_x_Gocc_2, t_3c_x_Gvir, &
179 612 : t_3c_x_Gvir_2
180 :
181 68 : CALL timeset(routineN, handle)
182 :
183 1312 : DO i_t = 1, bs_env%num_time_freq_points
184 :
185 1244 : t1 = m_walltime()
186 :
187 1244 : IF (bs_env%read_chi(i_t)) THEN
188 :
189 0 : CALL fm_read(bs_env%fm_RI_RI, bs_env, bs_env%chi_name, i_t)
190 :
191 : CALL copy_fm_to_dbcsr(bs_env%fm_RI_RI, mat_chi_Gamma_tau(i_t)%matrix, &
192 0 : keep_sparsity=.FALSE.)
193 :
194 0 : IF (bs_env%unit_nr > 0) THEN
195 : WRITE (bs_env%unit_nr, '(T2,A,I5,A,I3,A,F10.1,A)') &
196 0 : 'Read χ(iτ,k=0) from file for time point ', i_t, ' /', &
197 0 : bs_env%num_time_freq_points, &
198 0 : ', Execution time', m_walltime() - t1, ' s'
199 : END IF
200 :
201 : CYCLE
202 :
203 : END IF
204 :
205 1244 : IF (.NOT. bs_env%calc_chi(i_t)) CYCLE
206 :
207 : CALL create_tensors_chi(t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, t_3c_for_Gvir, &
208 1144 : t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2, bs_env)
209 :
210 : ! 1. compute G^occ and G^vir
211 : ! Background: G^σ(iτ) = G^occ,σ(iτ) * Θ(-τ) + G^vir,σ(iτ) * Θ(τ), σ ∈ {↑,↓}
212 : ! 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)
213 : ! 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)
214 1144 : tau = bs_env%time_frequency_grid%imaginary_time(i_t)
215 :
216 2428 : DO ispin = 1, bs_env%n_spin
217 1284 : CALL G_occ_vir(bs_env, tau, bs_env%fm_Gocc, ispin, occ=.TRUE., vir=.FALSE.)
218 1284 : CALL G_occ_vir(bs_env, tau, bs_env%fm_Gvir, ispin, occ=.FALSE., vir=.TRUE.)
219 :
220 : CALL fm_to_local_tensor(bs_env%fm_Gocc, bs_env%mat_ao_ao%matrix, &
221 : bs_env%mat_ao_ao_tensor%matrix, t_2c_Gocc, bs_env, &
222 1284 : bs_env%atoms_j_t_group)
223 : CALL fm_to_local_tensor(bs_env%fm_Gvir, bs_env%mat_ao_ao%matrix, &
224 : bs_env%mat_ao_ao_tensor%matrix, t_2c_Gvir, bs_env, &
225 1284 : bs_env%atoms_i_t_group)
226 :
227 : ! every group has its own range of i_atoms and j_atoms; only deal with a
228 : ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
229 3712 : DO i_intval_idx = 1, bs_env%n_intervals_i
230 3852 : DO j_intval_idx = 1, bs_env%n_intervals_j
231 3852 : i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
232 3852 : j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
233 :
234 1284 : IF (bs_env%skip_chi(i_intval_idx, j_intval_idx)) THEN
235 : ! Do that only after first timestep to avoid skips due to vanishing G
236 : ! caused by gaps
237 14 : IF (i_t == 2) THEN
238 0 : bs_env%n_skip_chi = bs_env%n_skip_chi + 1
239 : END IF
240 : CYCLE
241 : END IF
242 :
243 2540 : DO inner_loop_atoms_interval_index = 1, bs_env%n_intervals_inner_loop_atoms
244 :
245 3810 : IL_atoms = bs_env%inner_loop_atom_intervals(1:2, inner_loop_atoms_interval_index)
246 : ! Idea: Use sparsity in 3c integrals behind χ_PQ(iτ,k=0)
247 : ! -> λ bounds from j_atoms -> sparse in IL_atoms through σ in
248 : ! N_Qλν(iτ) = sum_σ (Qλ|σ) G^vir_νσ(i|τ|,k=0)
249 : ! -> ν bounds from i_atoms -> sparse in IL_atoms through µ in
250 : ! M_Pνλ(iτ) = sum_µ (Pν|µ) G^occ_λµ(i|τ|,k=0)
251 1270 : CALL check_dist(i_atoms, IL_atoms, qs_env, bs_env, dist_too_long_i)
252 1270 : CALL check_dist(j_atoms, IL_atoms, qs_env, bs_env, dist_too_long_j)
253 1270 : IF (.NOT. dist_too_long_i) THEN
254 : ! 2. compute 3-center integrals (Pν|µ) ("|": truncated Coulomb operator)
255 : CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_Gocc, &
256 1270 : atoms_AO_1=i_atoms, atoms_AO_2=IL_atoms)
257 : ! 3. tensor operation M_Pνλ(iτ) = sum_µ (Pν|µ) G^occ_λµ(i|τ|,k=0)
258 : CALL G_times_3c(t_3c_for_Gocc, t_2c_Gocc, t_3c_x_Gocc, bs_env, &
259 1270 : j_atoms, i_atoms, IL_atoms)
260 : END IF
261 2540 : IF (.NOT. dist_too_long_j) THEN
262 : ! 4. compute 3-center integrals (Qλ|σ) ("|": truncated Coulomb operator)
263 : CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_Gvir, &
264 1270 : atoms_AO_1=j_atoms, atoms_AO_2=IL_atoms)
265 : ! 5. tensor operation N_Qλν(iτ) = sum_σ (Qλ|σ) G^vir_νσ(i|τ|,k=0)
266 : CALL G_times_3c(t_3c_for_Gvir, t_2c_Gvir, t_3c_x_Gvir, bs_env, &
267 1270 : i_atoms, j_atoms, IL_atoms)
268 : END IF
269 : END DO ! IL_atoms
270 :
271 : ! 6. reorder tensors: M_Pνλ -> M_Pλν
272 1270 : CALL dbt_copy(t_3c_x_Gocc, t_3c_x_Gocc_2, move_data=.TRUE., order=[1, 3, 2])
273 1270 : CALL dbt_copy(t_3c_x_Gvir, t_3c_x_Gvir_2, move_data=.TRUE.)
274 :
275 : ! 7. tensor operation χ_PQ(iτ,k=0) = sum_λν M_Pλν(iτ) N_Qλν(iτ),
276 : ! Bounds:
277 : ! "comb" (combined index)
278 : ! -> λ bounds from j_atoms
279 : ! -> ν bounds from i_atoms
280 : ! P -> sparse in ν (see 3.)
281 : ! Q -> sparse in λ (see 5.)
282 : bounds_comb(1:2, 1) = [bs_env%i_ao_start_from_atom(j_atoms(1)), &
283 3810 : bs_env%i_ao_end_from_atom(j_atoms(2))]
284 : bounds_comb(1:2, 2) = [bs_env%i_ao_start_from_atom(i_atoms(1)), &
285 3810 : bs_env%i_ao_end_from_atom(i_atoms(2))]
286 :
287 : CALL get_bounds_from_atoms(bounds_P, i_atoms, [1, bs_env%n_atom], &
288 : bs_env%min_RI_idx_from_AO_AO_atom, &
289 3810 : bs_env%max_RI_idx_from_AO_AO_atom)
290 : CALL get_bounds_from_atoms(bounds_Q, [1, bs_env%n_atom], j_atoms, &
291 : bs_env%min_RI_idx_from_AO_AO_atom, &
292 3810 : bs_env%max_RI_idx_from_AO_AO_atom)
293 :
294 1270 : IF (bounds_Q(1) > bounds_Q(2) .OR. bounds_P(1) > bounds_P(2)) THEN
295 0 : flop = 0_int_8
296 : ELSE
297 : CALL dbt_contract(alpha=bs_env%spin_degeneracy, &
298 : tensor_1=t_3c_x_Gocc_2, tensor_2=t_3c_x_Gvir_2, &
299 : beta=1.0_dp, tensor_3=bs_env%t_chi, &
300 : contract_1=[2, 3], notcontract_1=[1], map_1=[1], &
301 : contract_2=[2, 3], notcontract_2=[1], map_2=[2], &
302 : bounds_1=bounds_comb, &
303 : bounds_2=bounds_P, &
304 : bounds_3=bounds_Q, &
305 1270 : filter_eps=bs_env%eps_filter, move_data=.FALSE., flop=flop)
306 : END IF
307 2554 : 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 1144 : 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 1144 : 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 1144 : t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2)
324 :
325 1212 : IF (bs_env%unit_nr > 0) THEN
326 : WRITE (bs_env%unit_nr, '(T2,A,I13,A,I3,A,F10.1,A)') &
327 572 : 'Computed χ(iτ,k=0) for time point', i_t, ' /', bs_env%num_time_freq_points, &
328 1144 : ', Execution time', m_walltime() - t1, ' s'
329 : END IF
330 :
331 : END DO ! i_t
332 :
333 68 : IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
334 :
335 68 : CALL timestop(handle)
336 :
337 68 : 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 1144 : 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 1144 : CALL timeset(routineN, handle)
409 :
410 1144 : CALL dbt_create(bs_env%t_G, t_2c_Gocc, name="Gocc 2c (AO|AO)")
411 1144 : CALL dbt_create(bs_env%t_G, t_2c_Gvir, name="Gvir 2c (AO|AO)")
412 1144 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_Gocc, name="Gocc 3c (RI AO|AO)")
413 1144 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_Gvir, name="Gvir 3c (RI AO|AO)")
414 1144 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_Gocc, name="xGocc 3c (RI AO|AO)")
415 1144 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_Gvir, name="xGvir 3c (RI AO|AO)")
416 1144 : CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_Gocc_2, name="x2Gocc 3c (RI AO|AO)")
417 1144 : CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_Gvir_2, name="x2Gvir 3c (RI AO|AO)")
418 :
419 1144 : CALL timestop(handle)
420 :
421 1144 : 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 1144 : 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 1144 : CALL timeset(routineN, handle)
446 :
447 1144 : CALL dbt_destroy(t_2c_Gocc)
448 1144 : CALL dbt_destroy(t_2c_Gvir)
449 1144 : CALL dbt_destroy(t_3c_for_Gocc)
450 1144 : CALL dbt_destroy(t_3c_for_Gvir)
451 1144 : CALL dbt_destroy(t_3c_x_Gocc)
452 1144 : CALL dbt_destroy(t_3c_x_Gvir)
453 1144 : CALL dbt_destroy(t_3c_x_Gocc_2)
454 1144 : CALL dbt_destroy(t_3c_x_Gvir_2)
455 :
456 1144 : CALL timestop(handle)
457 :
458 1144 : 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 3782 : 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 3782 : CALL timeset(routineN, handle)
480 :
481 3782 : CALL cp_fm_set_all(fm, 0.0_dp)
482 :
483 3782 : CALL copy_dbcsr_to_fm(matrix, fm)
484 :
485 3782 : CALL fm_write(fm, matrix_index, matrix_name, qs_env)
486 :
487 3782 : CALL timestop(handle)
488 :
489 3782 : 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 4994 : 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 4994 : CALL timeset(routineN, handle)
513 :
514 4994 : CALL get_qs_env(qs_env, input=input)
515 :
516 4994 : logger => cp_get_default_logger()
517 :
518 4994 : 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 4994 : CALL timestop(handle)
539 :
540 4994 : 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 16344 : 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 8172 : INTEGER, DIMENSION(:), POINTER :: col_indices
564 : REAL(KIND=dp) :: tau_E
565 :
566 8172 : CALL timeset(routineN, handle)
567 :
568 8172 : 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 8172 : col_indices=col_indices)
574 :
575 8172 : n_mo = bs_env%n_ao
576 8172 : homo = bs_env%n_occ(ispin)
577 :
578 8172 : CALL cp_fm_to_fm(bs_env%fm_mo_coeff_Gamma(ispin), bs_env%fm_work_mo(1))
579 :
580 50012 : DO i_row_local = 1, nrow_local
581 528356 : DO j_col_local = 1, ncol_local
582 :
583 478344 : j_col = col_indices(j_col_local)
584 :
585 478344 : tau_E = ABS(tau*0.5_dp*(bs_env%eigenval_scf_Gamma(j_col, ispin) - bs_env%e_fermi(ispin)))
586 :
587 478344 : IF (tau_E < bs_env%stabilize_exp) THEN
588 : bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = &
589 476600 : bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local)*EXP(-tau_E)
590 : ELSE
591 1744 : bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = 0.0_dp
592 : END IF
593 :
594 520184 : IF ((occ .AND. j_col > homo) .OR. (vir .AND. j_col <= homo)) THEN
595 241312 : 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 8172 : beta=0.0_dp, matrix_c=fm_G_Gamma)
604 :
605 8172 : CALL timestop(handle)
606 :
607 8172 : 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 6528 : 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 6528 : TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_array
628 :
629 6528 : CALL timeset(routineN, handle)
630 :
631 : ! free memory (not clear whether memory has been freed previously)
632 6528 : CALL dbt_clear(t_3c)
633 :
634 71808 : ALLOCATE (t_3c_array(1, 1))
635 6528 : 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 6528 : desymmetrize=.FALSE.)
650 :
651 6528 : CALL dbt_filter(t_3c_array(1, 1), bs_env%eps_filter)
652 :
653 6528 : CALL dbt_copy(t_3c_array(1, 1), t_3c, move_data=.TRUE.)
654 :
655 6528 : CALL dbt_destroy(t_3c_array(1, 1))
656 13056 : DEALLOCATE (t_3c_array)
657 :
658 6528 : CALL timestop(handle)
659 :
660 13056 : 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 2540 : 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 2540 : 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 7620 : 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 2540 : 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 7620 : 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 7620 : bs_env%i_ao_end_from_atom(atoms_AO_1(2))]
718 :
719 2540 : 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 2540 : filter_eps=bs_env%eps_filter)
734 : END IF
735 :
736 2540 : CALL dbt_clear(t_3c_for_G)
737 :
738 2540 : CALL timestop(handle)
739 :
740 2540 : END SUBROUTINE G_times_3c
741 :
742 : ! **************************************************************************************************
743 : !> \brief ...
744 : !> \param atoms_1 ...
745 : !> \param atoms_2 ...
746 : !> \param qs_env ...
747 : !> \param bs_env ...
748 : !> \param dist_too_long ...
749 : ! **************************************************************************************************
750 2540 : SUBROUTINE check_dist(atoms_1, atoms_2, qs_env, bs_env, dist_too_long)
751 : INTEGER, DIMENSION(2) :: atoms_1, atoms_2
752 : TYPE(qs_environment_type), POINTER :: qs_env
753 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
754 : LOGICAL :: dist_too_long
755 :
756 : CHARACTER(LEN=*), PARAMETER :: routineN = 'check_dist'
757 :
758 : INTEGER :: atom_1, atom_2, handle
759 : REAL(dp) :: abs_rab, min_dist_AO_atoms
760 : REAL(KIND=dp), DIMENSION(3) :: rab
761 : TYPE(cell_type), POINTER :: cell
762 2540 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
763 :
764 2540 : CALL timeset(routineN, handle)
765 :
766 2540 : CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
767 :
768 2540 : min_dist_AO_atoms = HUGE(1.0_dp)
769 7668 : DO atom_1 = atoms_1(1), atoms_1(2)
770 18068 : DO atom_2 = atoms_2(1), atoms_2(2)
771 10400 : rab = pbc(particle_set(atom_1)%r(1:3), particle_set(atom_2)%r(1:3), cell)
772 :
773 10400 : abs_rab = SQRT(rab(1)**2 + rab(2)**2 + rab(3)**2)
774 :
775 15528 : min_dist_AO_atoms = MIN(min_dist_AO_atoms, abs_rab)
776 : END DO
777 : END DO
778 :
779 2540 : dist_too_long = (min_dist_AO_atoms > bs_env%max_dist_AO_atoms)
780 :
781 2540 : CALL timestop(handle)
782 :
783 2540 : END SUBROUTINE check_dist
784 :
785 : ! **************************************************************************************************
786 : !> \brief ...
787 : !> \param bs_env ...
788 : !> \param qs_env ...
789 : !> \param mat_chi_Gamma_tau ...
790 : !> \param fm_W_MIC_time ...
791 : ! **************************************************************************************************
792 68 : SUBROUTINE get_W_MIC(bs_env, qs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
793 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
794 : TYPE(qs_environment_type), POINTER :: qs_env
795 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
796 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
797 :
798 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_W_MIC'
799 :
800 : INTEGER :: handle
801 :
802 68 : CALL timeset(routineN, handle)
803 :
804 68 : IF (bs_env%all_W_exist) THEN
805 6 : CALL read_W_MIC_time(bs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
806 : ELSE
807 62 : CALL compute_W_MIC(bs_env, qs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
808 : END IF
809 :
810 68 : CALL timestop(handle)
811 :
812 68 : END SUBROUTINE get_W_MIC
813 :
814 : ! **************************************************************************************************
815 : !> \brief ...
816 : !> \param bs_env ...
817 : !> \param qs_env ...
818 : !> \param fm_V_kp ...
819 : !> \param ikp_batch ...
820 : ! **************************************************************************************************
821 110 : SUBROUTINE compute_V_k_by_lattice_sum(bs_env, qs_env, fm_V_kp, ikp_batch)
822 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
823 : TYPE(qs_environment_type), POINTER :: qs_env
824 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_V_kp
825 : INTEGER :: ikp_batch
826 :
827 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_V_k_by_lattice_sum'
828 :
829 : INTEGER :: handle, ikp, ikp_end, ikp_start, &
830 : nkp_chi_eps_W_batch, re_im
831 110 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
832 : TYPE(cell_type), POINTER :: cell
833 110 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_V_kp
834 110 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
835 110 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
836 :
837 110 : CALL timeset(routineN, handle)
838 :
839 110 : nkp_chi_eps_W_batch = bs_env%nkp_chi_eps_W_batch
840 :
841 110 : ikp_start = (ikp_batch - 1)*bs_env%nkp_chi_eps_W_batch + 1
842 110 : ikp_end = MIN(ikp_batch*bs_env%nkp_chi_eps_W_batch, bs_env%kpoints_chi_eps_W%nkp)
843 :
844 110 : NULLIFY (mat_V_kp)
845 1184 : ALLOCATE (mat_V_kp(ikp_start:ikp_end, 2))
846 :
847 330 : DO re_im = 1, 2
848 854 : DO ikp = ikp_start, ikp_end
849 524 : NULLIFY (mat_V_kp(ikp, re_im)%matrix)
850 524 : ALLOCATE (mat_V_kp(ikp, re_im)%matrix)
851 524 : CALL dbcsr_create(mat_V_kp(ikp, re_im)%matrix, template=bs_env%mat_RI_RI%matrix)
852 524 : CALL dbcsr_reserve_all_blocks(mat_V_kp(ikp, re_im)%matrix)
853 744 : CALL dbcsr_set(mat_V_kp(ikp, re_im)%matrix, 0.0_dp)
854 : END DO ! ikp
855 : END DO ! re_im
856 :
857 : CALL get_qs_env(qs_env=qs_env, &
858 : particle_set=particle_set, &
859 : cell=cell, &
860 : qs_kind_set=qs_kind_set, &
861 110 : atomic_kind_set=atomic_kind_set)
862 :
863 110 : IF (ikp_end <= bs_env%nkp_chi_eps_W_orig) THEN
864 :
865 : ! 1. 2c Coulomb integrals for the first "original" k-point grid
866 280 : bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_orig
867 :
868 40 : ELSE IF (ikp_start > bs_env%nkp_chi_eps_W_orig .AND. &
869 : ikp_end <= bs_env%nkp_chi_eps_W_orig_plus_extra) THEN
870 :
871 : ! 2. 2c Coulomb integrals for the second "extrapolation" k-point grid
872 160 : bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_extra
873 :
874 : ELSE
875 :
876 0 : CPABORT("Error with k-point parallelization.")
877 :
878 : END IF
879 :
880 : CALL build_2c_coulomb_matrix_kp(mat_V_kp, &
881 : bs_env%kpoints_chi_eps_W, &
882 : basis_type="RI_AUX", &
883 : cell=cell, &
884 : particle_set=particle_set, &
885 : qs_kind_set=qs_kind_set, &
886 : atomic_kind_set=atomic_kind_set, &
887 : size_lattice_sum=bs_env%size_lattice_sum_V, &
888 : operator_type=operator_coulomb, &
889 : ikp_start=ikp_start, &
890 110 : ikp_end=ikp_end)
891 :
892 440 : bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_orig
893 :
894 1184 : ALLOCATE (fm_V_kp(ikp_start:ikp_end, 2))
895 330 : DO re_im = 1, 2
896 854 : DO ikp = ikp_start, ikp_end
897 524 : CALL cp_fm_create(fm_V_kp(ikp, re_im), bs_env%fm_RI_RI%matrix_struct)
898 524 : CALL copy_dbcsr_to_fm(mat_V_kp(ikp, re_im)%matrix, fm_V_kp(ikp, re_im))
899 744 : CALL dbcsr_deallocate_matrix(mat_V_kp(ikp, re_im)%matrix)
900 : END DO
901 : END DO
902 110 : DEALLOCATE (mat_V_kp)
903 :
904 110 : CALL timestop(handle)
905 :
906 110 : END SUBROUTINE compute_V_k_by_lattice_sum
907 :
908 : ! **************************************************************************************************
909 : !> \brief ...
910 : !> \param bs_env ...
911 : !> \param qs_env ...
912 : !> \param fm_V_kp ...
913 : !> \param cfm_V_sqrt_ikp ...
914 : !> \param cfm_M_inv_V_sqrt_ikp ...
915 : !> \param ikp ...
916 : ! **************************************************************************************************
917 262 : SUBROUTINE compute_MinvVsqrt_Vsqrt(bs_env, qs_env, fm_V_kp, cfm_V_sqrt_ikp, &
918 : cfm_M_inv_V_sqrt_ikp, ikp)
919 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
920 : TYPE(qs_environment_type), POINTER :: qs_env
921 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_V_kp
922 : TYPE(cp_cfm_type) :: cfm_V_sqrt_ikp, cfm_M_inv_V_sqrt_ikp
923 : INTEGER :: ikp
924 :
925 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_MinvVsqrt_Vsqrt'
926 :
927 : INTEGER :: handle, info, n_RI
928 : TYPE(cp_cfm_type) :: cfm_M_inv_ikp, cfm_work
929 262 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_M_ikp
930 :
931 262 : CALL timeset(routineN, handle)
932 :
933 262 : n_RI = bs_env%n_RI
934 :
935 : ! get here M(k) and write it to fm_M_ikp
936 : CALL RI_2c_integral_mat(qs_env, fm_M_ikp, fm_V_kp(ikp, 1), &
937 : n_RI, bs_env%ri_metric, do_kpoints=.TRUE., &
938 : kpoints=bs_env%kpoints_chi_eps_W, &
939 : regularization_RI=bs_env%regularization_RI, ikp_ext=ikp, &
940 262 : do_build_cell_index=(ikp == 1))
941 :
942 262 : IF (ikp == 1) THEN
943 62 : CALL cp_cfm_create(cfm_V_sqrt_ikp, fm_V_kp(ikp, 1)%matrix_struct)
944 62 : CALL cp_cfm_create(cfm_M_inv_V_sqrt_ikp, fm_V_kp(ikp, 1)%matrix_struct)
945 : END IF
946 262 : CALL cp_cfm_create(cfm_M_inv_ikp, fm_V_kp(ikp, 1)%matrix_struct)
947 :
948 262 : CALL cp_fm_to_cfm(fm_M_ikp(1, 1), fm_M_ikp(1, 2), cfm_M_inv_ikp)
949 262 : CALL cp_fm_to_cfm(fm_V_kp(ikp, 1), fm_V_kp(ikp, 2), cfm_V_sqrt_ikp)
950 :
951 262 : CALL cp_fm_release(fm_M_ikp)
952 :
953 262 : CALL cp_cfm_create(cfm_work, fm_V_kp(ikp, 1)%matrix_struct)
954 :
955 : ! M(k) -> M^-1(k)
956 262 : CALL cp_cfm_to_cfm(cfm_M_inv_ikp, cfm_work)
957 262 : CALL cp_cfm_cholesky_decompose(matrix=cfm_M_inv_ikp, n=n_RI, info_out=info)
958 262 : IF (info == 0) THEN
959 : ! successful Cholesky decomposition
960 262 : CALL cp_cfm_cholesky_invert(cfm_M_inv_ikp)
961 : ! symmetrize the result
962 262 : CALL cp_cfm_uplo_to_full(cfm_M_inv_ikp)
963 : ELSE
964 : ! Cholesky decomposition not successful: use expensive diagonalization
965 0 : CALL cp_cfm_power(cfm_work, threshold=bs_env%eps_eigval_mat_RI, exponent=-1.0_dp)
966 0 : CALL cp_cfm_to_cfm(cfm_work, cfm_M_inv_ikp)
967 : END IF
968 :
969 : ! V(k) -> L(k) with L^H(k)*L(k) = V(k) [L(k) can be just considered to be V^0.5(k)]
970 262 : CALL cp_cfm_to_cfm(cfm_V_sqrt_ikp, cfm_work)
971 262 : CALL cp_cfm_cholesky_decompose(matrix=cfm_V_sqrt_ikp, n=n_RI, info_out=info)
972 262 : IF (info == 0) THEN
973 : ! successful Cholesky decomposition
974 262 : CALL clean_lower_part(cfm_V_sqrt_ikp)
975 : ELSE
976 : ! Cholesky decomposition not successful: use expensive diagonalization
977 0 : CALL cp_cfm_power(cfm_work, threshold=0.0_dp, exponent=0.5_dp)
978 0 : CALL cp_cfm_to_cfm(cfm_work, cfm_V_sqrt_ikp)
979 : END IF
980 262 : CALL cp_cfm_release(cfm_work)
981 :
982 : ! get M^-1(k)*V^0.5(k)
983 : CALL parallel_gemm("N", "C", n_RI, n_RI, n_RI, z_one, cfm_M_inv_ikp, cfm_V_sqrt_ikp, &
984 262 : z_zero, cfm_M_inv_V_sqrt_ikp)
985 :
986 262 : CALL cp_cfm_release(cfm_M_inv_ikp)
987 :
988 262 : CALL timestop(handle)
989 :
990 524 : END SUBROUTINE compute_MinvVsqrt_Vsqrt
991 :
992 : ! **************************************************************************************************
993 : !> \brief ...
994 : !> \param bs_env ...
995 : !> \param mat_chi_Gamma_tau ...
996 : !> \param fm_W_MIC_time ...
997 : ! **************************************************************************************************
998 6 : SUBROUTINE read_W_MIC_time(bs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
999 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1000 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
1001 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1002 :
1003 : CHARACTER(LEN=*), PARAMETER :: routineN = 'read_W_MIC_time'
1004 :
1005 : INTEGER :: handle, i_t
1006 : REAL(KIND=dp) :: t1
1007 :
1008 6 : CALL timeset(routineN, handle)
1009 :
1010 6 : CALL dbcsr_deallocate_matrix_set(mat_chi_Gamma_tau)
1011 6 : CALL create_fm_W_MIC_time(bs_env, fm_W_MIC_time)
1012 :
1013 106 : DO i_t = 1, bs_env%num_time_freq_points
1014 :
1015 100 : t1 = m_walltime()
1016 :
1017 100 : CALL fm_read(fm_W_MIC_time(i_t), bs_env, bs_env%W_time_name, i_t)
1018 :
1019 106 : IF (bs_env%unit_nr > 0) THEN
1020 : WRITE (bs_env%unit_nr, '(T2,A,I5,A,I3,A,F10.1,A)') &
1021 50 : 'Read W^MIC(iτ) from file for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1022 100 : ', Execution time', m_walltime() - t1, ' s'
1023 : END IF
1024 :
1025 : END DO
1026 :
1027 6 : IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1028 :
1029 : ! Marek : Reading of the W(w=0) potential for RTP
1030 : ! TODO : is the condition bs_env%all_W_exist sufficient for reading?
1031 : ! This block builds
1032 : ! bs_env%fm_W_MIC_freq_zero specifically for RT-BSE consumption (read by
1033 : ! rt_bse_linearized.F initialize_cohsex_selfenergy and by
1034 : ! rt_bse_ri_rs.F rt_bse_ri_rs_ensure_W0_grid). RT-BSE-specific compute
1035 : ! embedded in GW; left here because moving it would require keeping
1036 : ! fm_W_MIC_time alive past compute_W_MIC.
1037 6 : IF (bs_env%rtp_method == rtp_method_bse .OR. &
1038 : bs_env%rtp_method == rtp_method_bse_linearized) THEN
1039 4 : CALL cp_fm_create(bs_env%fm_W_MIC_freq_zero, bs_env%fm_W_MIC_freq%matrix_struct)
1040 4 : t1 = m_walltime()
1041 4 : CALL fm_read(bs_env%fm_W_MIC_freq_zero, bs_env, "W_freq_rtp", 0)
1042 4 : IF (bs_env%unit_nr > 0) THEN
1043 : WRITE (bs_env%unit_nr, '(T2,A,I3,A,I3,A,F10.1,A)') &
1044 2 : 'Read W^MIC(f=0) from file for freq. point ', 1, ' /', 1, &
1045 4 : ', Execution time', m_walltime() - t1, ' s'
1046 : END IF
1047 : END IF
1048 :
1049 6 : CALL timestop(handle)
1050 :
1051 6 : END SUBROUTINE read_W_MIC_time
1052 :
1053 : ! **************************************************************************************************
1054 : !> \brief ...
1055 : !> \param bs_env ...
1056 : !> \param qs_env ...
1057 : !> \param mat_chi_Gamma_tau ...
1058 : !> \param fm_W_MIC_time ...
1059 : ! **************************************************************************************************
1060 62 : SUBROUTINE compute_W_MIC(bs_env, qs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
1061 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1062 : TYPE(qs_environment_type), POINTER :: qs_env
1063 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
1064 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1065 :
1066 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_W_MIC'
1067 :
1068 : INTEGER :: handle, i_t, ikp, ikp_batch, &
1069 : ikp_in_batch, j_w
1070 : REAL(KIND=dp) :: t1
1071 : TYPE(cp_cfm_type) :: cfm_M_inv_V_sqrt_ikp, cfm_V_sqrt_ikp
1072 62 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_V_kp
1073 :
1074 62 : CALL timeset(routineN, handle)
1075 :
1076 62 : CALL create_fm_W_MIC_time(bs_env, fm_W_MIC_time)
1077 :
1078 172 : DO ikp_batch = 1, bs_env%num_chi_eps_W_batches
1079 :
1080 110 : t1 = m_walltime()
1081 :
1082 : ! Compute V_PQ(k) = sum_R e^(ikR) <phi_P, cell 0 | 1/r | phi_Q, cell R>
1083 110 : CALL compute_V_k_by_lattice_sum(bs_env, qs_env, fm_V_kp, ikp_batch)
1084 :
1085 550 : DO ikp_in_batch = 1, bs_env%nkp_chi_eps_W_batch
1086 :
1087 440 : ikp = (ikp_batch - 1)*bs_env%nkp_chi_eps_W_batch + ikp_in_batch
1088 :
1089 440 : IF (ikp > bs_env%nkp_chi_eps_W_orig_plus_extra) CYCLE
1090 :
1091 : CALL compute_MinvVsqrt_Vsqrt(bs_env, qs_env, fm_V_kp, &
1092 262 : cfm_V_sqrt_ikp, cfm_M_inv_V_sqrt_ikp, ikp)
1093 :
1094 262 : CALL bs_env%para_env%sync()
1095 262 : CALL cp_fm_release(fm_V_kp(ikp, 1))
1096 262 : CALL cp_fm_release(fm_V_kp(ikp, 2))
1097 :
1098 3116 : DO j_w = 1, bs_env%num_time_freq_points
1099 :
1100 : ! check if we need this (ikp, ω_j) combination for approximate k-point extrapolation
1101 2744 : IF (bs_env%approx_kp_extrapol .AND. j_w > 1 .AND. &
1102 : ikp > bs_env%nkp_chi_eps_W_orig) CYCLE
1103 :
1104 : CALL compute_fm_W_MIC_freq_j(bs_env, qs_env, bs_env%fm_W_MIC_freq, j_w, ikp, &
1105 : mat_chi_Gamma_tau, cfm_M_inv_V_sqrt_ikp, &
1106 2420 : cfm_V_sqrt_ikp)
1107 :
1108 : ! Fourier trafo from W_PQ^MIC(iω_j) to W_PQ^MIC(iτ)
1109 3184 : CALL Fourier_transform_w_to_t(bs_env, fm_W_MIC_time, bs_env%fm_W_MIC_freq, j_w)
1110 :
1111 : END DO ! ω_j
1112 :
1113 : END DO ! ikp_in_batch
1114 :
1115 110 : DEALLOCATE (fm_V_kp)
1116 :
1117 172 : IF (bs_env%unit_nr > 0) THEN
1118 : WRITE (bs_env%unit_nr, '(T2,A,I12,A,I3,A,F10.1,A)') &
1119 55 : 'Computed W(iτ,k) for k-point batch', &
1120 55 : ikp_batch, ' /', bs_env%num_chi_eps_W_batches, &
1121 110 : ', Execution time', m_walltime() - t1, ' s'
1122 : END IF
1123 :
1124 : END DO ! ikp_batch
1125 :
1126 62 : IF (bs_env%approx_kp_extrapol) THEN
1127 2 : CALL apply_extrapol_factor(bs_env, fm_W_MIC_time)
1128 : END IF
1129 :
1130 : ! M^-1(k=0) W^MIC(iτ) M^-1(k=0) -> fm_W_MIC_time
1131 62 : CALL fm_contract_ABA(bs_env%fm_Minv_Gamma, fm_W_MIC_time)
1132 :
1133 1206 : DO i_t = 1, bs_env%num_time_freq_points
1134 1206 : CALL fm_write(fm_W_MIC_time(i_t), i_t, bs_env%W_time_name, qs_env)
1135 : END DO
1136 :
1137 62 : CALL cp_cfm_release(cfm_M_inv_V_sqrt_ikp)
1138 62 : CALL cp_cfm_release(cfm_V_sqrt_ikp)
1139 62 : CALL dbcsr_deallocate_matrix_set(mat_chi_Gamma_tau)
1140 :
1141 : ! Marek : Fourier transform W^MIC(itau) back to get it at a specific im.frequency point - iomega = 0
1142 : ! Same RT-BSE coupling as read_W_MIC_time.
1143 62 : IF (bs_env%rtp_method == rtp_method_bse .OR. &
1144 : bs_env%rtp_method == rtp_method_bse_linearized) THEN
1145 54 : t1 = m_walltime()
1146 54 : CALL cp_fm_create(bs_env%fm_W_MIC_freq_zero, bs_env%fm_W_MIC_freq%matrix_struct)
1147 : ! Set to zero
1148 54 : CALL cp_fm_set_all(bs_env%fm_W_MIC_freq_zero, 0.0_dp)
1149 : ! Sum over all times
1150 1134 : DO i_t = 1, bs_env%num_time_freq_points
1151 : ! Add the relevant structure with correct weight
1152 : CALL cp_fm_scale_and_add(1.0_dp, bs_env%fm_W_MIC_freq_zero, &
1153 1134 : bs_env%time_frequency_grid%time_weights_at_zero_frequency(i_t), fm_W_MIC_time(i_t))
1154 : END DO
1155 : ! Done, save to file
1156 54 : CALL fm_write(bs_env%fm_W_MIC_freq_zero, 0, "W_freq_rtp", qs_env)
1157 : ! Report calculation
1158 54 : IF (bs_env%unit_nr > 0) THEN
1159 : WRITE (bs_env%unit_nr, '(T2,A,I11,A,I3,A,F10.1,A)') &
1160 27 : 'Computed W(f=0,k) for k-point batch', &
1161 27 : 1, ' /', 1, &
1162 54 : ', Execution time', m_walltime() - t1, ' s'
1163 : END IF
1164 : END IF
1165 :
1166 62 : IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1167 :
1168 62 : CALL timestop(handle)
1169 :
1170 124 : END SUBROUTINE compute_W_MIC
1171 :
1172 : ! **************************************************************************************************
1173 : !> \brief ...
1174 : !> \param bs_env ...
1175 : !> \param qs_env ...
1176 : !> \param fm_W_MIC_freq_j ...
1177 : !> \param j_w ...
1178 : !> \param ikp ...
1179 : !> \param mat_chi_Gamma_tau ...
1180 : !> \param cfm_M_inv_V_sqrt_ikp ...
1181 : !> \param cfm_V_sqrt_ikp ...
1182 : ! **************************************************************************************************
1183 2420 : SUBROUTINE compute_fm_W_MIC_freq_j(bs_env, qs_env, fm_W_MIC_freq_j, j_w, ikp, mat_chi_Gamma_tau, &
1184 : cfm_M_inv_V_sqrt_ikp, cfm_V_sqrt_ikp)
1185 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1186 : TYPE(qs_environment_type), POINTER :: qs_env
1187 : TYPE(cp_fm_type) :: fm_W_MIC_freq_j
1188 : INTEGER :: j_w, ikp
1189 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
1190 : TYPE(cp_cfm_type) :: cfm_M_inv_V_sqrt_ikp, cfm_V_sqrt_ikp
1191 :
1192 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_fm_W_MIC_freq_j'
1193 :
1194 : INTEGER :: handle
1195 : TYPE(cp_cfm_type) :: cfm_chi_eps_W_ikp_freq_j
1196 :
1197 2420 : CALL timeset(routineN, handle)
1198 :
1199 : ! 1. Fourier transformation of χ_PQ(iτ,k=0) to χ_PQ(iω_j,k=0)
1200 2420 : CALL compute_fm_chi_Gamma_freq(bs_env, bs_env%fm_chi_Gamma_freq, j_w, mat_chi_Gamma_tau)
1201 :
1202 2420 : CALL cp_fm_set_all(fm_W_MIC_freq_j, 0.0_dp)
1203 :
1204 : ! 2. Get χ_PQ(iω_j,k_i) from χ_PQ(iω_j,k=0) using the minimum image convention
1205 : CALL cfm_ikp_from_fm_Gamma(cfm_chi_eps_W_ikp_freq_j, bs_env%fm_chi_Gamma_freq, &
1206 2420 : ikp, qs_env, bs_env%kpoints_chi_eps_W, "RI_AUX")
1207 :
1208 : ! 3. Remove all negative eigenvalues from χ_PQ(iω_j,k_i)
1209 2420 : CALL cp_cfm_power(cfm_chi_eps_W_ikp_freq_j, threshold=0.0_dp, exponent=1.0_dp)
1210 :
1211 : ! 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)
1212 : ! W(iω_j,k_i) = V^0.5(k_i)*(ε^-1(iω_j,k_i)-Id)*V^0.5(k_i)
1213 : CALL compute_cfm_W_ikp_freq_j(bs_env, cfm_chi_eps_W_ikp_freq_j, cfm_V_sqrt_ikp, &
1214 2420 : cfm_M_inv_V_sqrt_ikp)
1215 :
1216 : ! 5. k-point integration W_PQ(iω_j, k_i) to W_PQ^MIC(iω_j)
1217 2420 : SELECT CASE (bs_env%approx_kp_extrapol)
1218 : CASE (.FALSE.)
1219 : ! default: standard k-point extrapolation
1220 : CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_W_MIC_freq_j, &
1221 : cfm_chi_eps_W_ikp_freq_j, ikp, &
1222 2420 : bs_env%kpoints_chi_eps_W, "RI_AUX")
1223 : CASE (.TRUE.)
1224 : ! for approximate kpoint extrapolation: get W_PQ^MIC(iω_1) with and without k-point
1225 : ! extrapolation to compute the extrapolation factor f_PQ for every PQ-matrix element,
1226 : ! f_PQ = (W_PQ^MIC(iω_1) with extrapolation) / (W_PQ^MIC(iω_1) without extrapolation)
1227 :
1228 : ! for ω_1, we compute the k-point extrapolated result using all k-points
1229 196 : IF (j_w == 1) THEN
1230 :
1231 : ! k-point extrapolated
1232 : CALL MIC_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_extra, &
1233 : cfm_chi_eps_W_ikp_freq_j, ikp, &
1234 : bs_env%kpoints_chi_eps_W, &
1235 52 : "RI_AUX")
1236 : ! non-kpoint extrapolated
1237 52 : IF (ikp <= bs_env%nkp_chi_eps_W_orig) THEN
1238 : CALL MIC_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_no_extra, &
1239 : cfm_chi_eps_W_ikp_freq_j, ikp, &
1240 : bs_env%kpoints_chi_eps_W, &
1241 16 : "RI_AUX", wkp_ext=bs_env%wkp_orig)
1242 : END IF
1243 :
1244 : END IF
1245 :
1246 : ! for all ω_j, we need to compute W^MIC without k-point extrpolation
1247 196 : IF (ikp <= bs_env%nkp_chi_eps_W_orig) THEN
1248 : CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_W_MIC_freq_j, &
1249 : cfm_chi_eps_W_ikp_freq_j, &
1250 : ikp, bs_env%kpoints_chi_eps_W, "RI_AUX", &
1251 160 : wkp_ext=bs_env%wkp_orig)
1252 : END IF
1253 : END SELECT
1254 :
1255 2420 : CALL cp_cfm_release(cfm_chi_eps_W_ikp_freq_j)
1256 :
1257 2420 : CALL timestop(handle)
1258 :
1259 2420 : END SUBROUTINE compute_fm_W_MIC_freq_j
1260 :
1261 : ! **************************************************************************************************
1262 : !> \brief ...
1263 : !> \param cfm_mat ...
1264 : ! **************************************************************************************************
1265 524 : SUBROUTINE clean_lower_part(cfm_mat)
1266 : TYPE(cp_cfm_type) :: cfm_mat
1267 :
1268 : CHARACTER(LEN=*), PARAMETER :: routineN = 'clean_lower_part'
1269 :
1270 : INTEGER :: handle, i_row, j_col, j_global, &
1271 : ncol_local, nrow_local
1272 262 : INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1273 :
1274 262 : CALL timeset(routineN, handle)
1275 :
1276 : CALL cp_cfm_get_info(matrix=cfm_mat, &
1277 : nrow_local=nrow_local, ncol_local=ncol_local, &
1278 262 : row_indices=row_indices, col_indices=col_indices)
1279 :
1280 3858 : DO j_col = 1, ncol_local
1281 3596 : j_global = col_indices(j_col)
1282 57458 : DO i_row = 1, nrow_local
1283 57196 : IF (j_global < row_indices(i_row)) cfm_mat%local_data(i_row, j_col) = z_zero
1284 : END DO
1285 : END DO
1286 :
1287 262 : CALL timestop(handle)
1288 :
1289 262 : END SUBROUTINE clean_lower_part
1290 :
1291 : ! **************************************************************************************************
1292 : !> \brief ...
1293 : !> \param bs_env ...
1294 : !> \param fm_W_MIC_time ...
1295 : ! **************************************************************************************************
1296 4 : SUBROUTINE apply_extrapol_factor(bs_env, fm_W_MIC_time)
1297 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1298 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1299 :
1300 : CHARACTER(LEN=*), PARAMETER :: routineN = 'apply_extrapol_factor'
1301 : REAL(KIND=dp), PARAMETER :: eps_W_no_extra_1 = 1.0E-13_dp
1302 :
1303 : INTEGER :: handle, i, i_t, j, ncol_local, nrow_local
1304 : REAL(KIND=dp) :: extrapol_factor, W_extra_1, W_no_extra_1
1305 :
1306 2 : CALL timeset(routineN, handle)
1307 :
1308 2 : CALL cp_fm_get_info(matrix=fm_W_MIC_time(1), nrow_local=nrow_local, ncol_local=ncol_local)
1309 :
1310 22 : DO i_t = 1, bs_env%num_time_freq_points
1311 122 : DO j = 1, ncol_local
1312 370 : DO i = 1, nrow_local
1313 :
1314 250 : W_extra_1 = bs_env%fm_W_MIC_freq_1_extra%local_data(i, j)
1315 250 : W_no_extra_1 = bs_env%fm_W_MIC_freq_1_no_extra%local_data(i, j)
1316 :
1317 250 : IF (ABS(W_no_extra_1) > eps_W_no_extra_1) THEN
1318 190 : extrapol_factor = ABS(W_extra_1/W_no_extra_1)
1319 : ELSE
1320 : extrapol_factor = 1.0_dp
1321 : END IF
1322 :
1323 : ! reset extrapolation factor if it is very large
1324 190 : IF (extrapol_factor > 10.0_dp) extrapol_factor = 1.0_dp
1325 :
1326 : fm_W_MIC_time(i_t)%local_data(i, j) = fm_W_MIC_time(i_t)%local_data(i, j) &
1327 350 : *extrapol_factor
1328 : END DO
1329 : END DO
1330 : END DO
1331 :
1332 2 : CALL timestop(handle)
1333 :
1334 2 : END SUBROUTINE apply_extrapol_factor
1335 :
1336 : ! **************************************************************************************************
1337 : !> \brief ...
1338 : !> \param bs_env ...
1339 : !> \param fm_chi_Gamma_freq ...
1340 : !> \param j_w ...
1341 : !> \param mat_chi_Gamma_tau ...
1342 : ! **************************************************************************************************
1343 2970 : SUBROUTINE compute_fm_chi_Gamma_freq(bs_env, fm_chi_Gamma_freq, j_w, mat_chi_Gamma_tau)
1344 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1345 : TYPE(cp_fm_type) :: fm_chi_Gamma_freq
1346 : INTEGER :: j_w
1347 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
1348 :
1349 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_fm_chi_Gamma_freq'
1350 :
1351 : INTEGER :: handle, i_t
1352 : REAL(KIND=dp) :: freq_j, time_i, weight_ij
1353 :
1354 2970 : CALL timeset(routineN, handle)
1355 :
1356 2970 : CALL dbcsr_set(bs_env%mat_RI_RI%matrix, 0.0_dp)
1357 :
1358 2970 : freq_j = bs_env%time_frequency_grid%frequency(j_w)
1359 :
1360 43924 : DO i_t = 1, bs_env%num_time_freq_points
1361 :
1362 40954 : time_i = bs_env%time_frequency_grid%imaginary_time(i_t)
1363 40954 : weight_ij = bs_env%time_frequency_grid%cosine_time_to_frequency_weights(j_w, i_t)
1364 :
1365 : ! actual Fourier transform
1366 : CALL dbcsr_add(bs_env%mat_RI_RI%matrix, mat_chi_Gamma_tau(i_t)%matrix, &
1367 43924 : 1.0_dp, COS(time_i*freq_j)*weight_ij)
1368 :
1369 : END DO
1370 :
1371 2970 : CALL copy_dbcsr_to_fm(bs_env%mat_RI_RI%matrix, fm_chi_Gamma_freq)
1372 :
1373 2970 : CALL timestop(handle)
1374 :
1375 2970 : END SUBROUTINE compute_fm_chi_Gamma_freq
1376 :
1377 : ! **************************************************************************************************
1378 : !> \brief ...
1379 : !> \param mat_ikp_re ...
1380 : !> \param mat_ikp_im ...
1381 : !> \param mat_Gamma ...
1382 : !> \param kpoints ...
1383 : !> \param ikp ...
1384 : !> \param qs_env ...
1385 : ! **************************************************************************************************
1386 0 : SUBROUTINE mat_ikp_from_mat_Gamma(mat_ikp_re, mat_ikp_im, mat_Gamma, kpoints, ikp, qs_env)
1387 : TYPE(dbcsr_type) :: mat_ikp_re, mat_ikp_im, mat_Gamma
1388 : TYPE(kpoint_type), POINTER :: kpoints
1389 : INTEGER :: ikp
1390 : TYPE(qs_environment_type), POINTER :: qs_env
1391 :
1392 : CHARACTER(LEN=*), PARAMETER :: routineN = 'mat_ikp_from_mat_Gamma'
1393 :
1394 : INTEGER :: col, handle, i_cell, j_cell, num_cells, &
1395 : row
1396 0 : INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
1397 : LOGICAL :: f, i_cell_is_the_minimum_image_cell
1398 : REAL(KIND=dp) :: abs_rab_cell_i, abs_rab_cell_j, arg
1399 : REAL(KIND=dp), DIMENSION(3) :: cell_vector, cell_vector_j, rab_cell_i, &
1400 : rab_cell_j
1401 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat
1402 0 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: block_im, block_re, data_block
1403 : TYPE(cell_type), POINTER :: cell
1404 : TYPE(dbcsr_iterator_type) :: iter
1405 0 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1406 :
1407 0 : CALL timeset(routineN, handle)
1408 :
1409 : ! get the same blocks in mat_ikp_re and mat_ikp_im as in mat_Gamma
1410 0 : CALL dbcsr_copy(mat_ikp_re, mat_Gamma)
1411 0 : CALL dbcsr_copy(mat_ikp_im, mat_Gamma)
1412 0 : CALL dbcsr_set(mat_ikp_re, 0.0_dp)
1413 0 : CALL dbcsr_set(mat_ikp_im, 0.0_dp)
1414 :
1415 0 : NULLIFY (cell, particle_set)
1416 0 : CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
1417 0 : CALL get_cell(cell=cell, h=hmat)
1418 :
1419 0 : index_to_cell => kpoints%index_to_cell
1420 :
1421 0 : num_cells = SIZE(index_to_cell, 2)
1422 :
1423 0 : DO i_cell = 1, num_cells
1424 :
1425 0 : CALL dbcsr_iterator_start(iter, mat_Gamma)
1426 0 : DO WHILE (dbcsr_iterator_blocks_left(iter))
1427 0 : CALL dbcsr_iterator_next_block(iter, row, col, data_block)
1428 :
1429 0 : cell_vector(1:3) = MATMUL(hmat, REAL(index_to_cell(1:3, i_cell), dp))
1430 :
1431 : rab_cell_i(1:3) = pbc(particle_set(row)%r(1:3), cell) - &
1432 0 : (pbc(particle_set(col)%r(1:3), cell) + cell_vector(1:3))
1433 0 : abs_rab_cell_i = SQRT(rab_cell_i(1)**2 + rab_cell_i(2)**2 + rab_cell_i(3)**2)
1434 :
1435 : ! minimum image convention
1436 0 : i_cell_is_the_minimum_image_cell = .TRUE.
1437 0 : DO j_cell = 1, num_cells
1438 0 : cell_vector_j(1:3) = MATMUL(hmat, REAL(index_to_cell(1:3, j_cell), dp))
1439 : rab_cell_j(1:3) = pbc(particle_set(row)%r(1:3), cell) - &
1440 0 : (pbc(particle_set(col)%r(1:3), cell) + cell_vector_j(1:3))
1441 0 : abs_rab_cell_j = SQRT(rab_cell_j(1)**2 + rab_cell_j(2)**2 + rab_cell_j(3)**2)
1442 :
1443 0 : IF (abs_rab_cell_i > abs_rab_cell_j + 1.0E-6_dp) THEN
1444 0 : i_cell_is_the_minimum_image_cell = .FALSE.
1445 : END IF
1446 : END DO
1447 :
1448 0 : IF (i_cell_is_the_minimum_image_cell) THEN
1449 0 : NULLIFY (block_re, block_im)
1450 0 : CALL dbcsr_get_block_p(matrix=mat_ikp_re, row=row, col=col, block=block_re, found=f)
1451 0 : CALL dbcsr_get_block_p(matrix=mat_ikp_im, row=row, col=col, block=block_im, found=f)
1452 0 : CPASSERT(ALL(ABS(block_re) < 1.0E-10_dp))
1453 0 : CPASSERT(ALL(ABS(block_im) < 1.0E-10_dp))
1454 :
1455 : arg = REAL(index_to_cell(1, i_cell), dp)*kpoints%xkp(1, ikp) + &
1456 : REAL(index_to_cell(2, i_cell), dp)*kpoints%xkp(2, ikp) + &
1457 0 : REAL(index_to_cell(3, i_cell), dp)*kpoints%xkp(3, ikp)
1458 :
1459 0 : block_re(:, :) = COS(twopi*arg)*data_block(:, :)
1460 0 : block_im(:, :) = SIN(twopi*arg)*data_block(:, :)
1461 : END IF
1462 :
1463 : END DO
1464 0 : CALL dbcsr_iterator_stop(iter)
1465 :
1466 : END DO
1467 :
1468 0 : CALL timestop(handle)
1469 :
1470 0 : END SUBROUTINE mat_ikp_from_mat_Gamma
1471 :
1472 : ! **************************************************************************************************
1473 : !> \brief ...
1474 : !> \param bs_env ...
1475 : !> \param cfm_chi_eps_W_ikp_freq_j input χ(iω_j,k); overwritten by W(iω_j,k)
1476 : !> \param cfm_V_sqrt_ikp ...
1477 : !> \param cfm_M_inv_V_sqrt_ikp ...
1478 : ! **************************************************************************************************
1479 4840 : SUBROUTINE compute_cfm_W_ikp_freq_j(bs_env, cfm_chi_eps_W_ikp_freq_j, cfm_V_sqrt_ikp, &
1480 : cfm_M_inv_V_sqrt_ikp)
1481 :
1482 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1483 : TYPE(cp_cfm_type) :: cfm_chi_eps_W_ikp_freq_j, &
1484 : cfm_V_sqrt_ikp, cfm_M_inv_V_sqrt_ikp
1485 :
1486 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_cfm_W_ikp_freq_j'
1487 :
1488 : INTEGER :: handle, info, n_RI
1489 :
1490 2420 : CALL timeset(routineN, handle)
1491 :
1492 2420 : n_RI = bs_env%n_RI
1493 :
1494 : ! 1. ε(iω_j,k) = Id - V^0.5(k)*M^-1(k)*χ(iω_j,k)*M^-1(k)*V^0.5(k)
1495 :
1496 : ! 1. a) ε(iω_j,k) = V^0.5(k)*M^-1(k)*χ(iω_j,k)*M^-1(k)*V^0.5(k)
1497 2420 : CALL cfm_contract_ABA(cfm_M_inv_V_sqrt_ikp, cfm_chi_eps_W_ikp_freq_j)
1498 :
1499 : ! 1. b) ε(iω_j,k) = ε(iω_j,k) - Id
1500 2420 : CALL cfm_add_on_diag(cfm_chi_eps_W_ikp_freq_j, z_one)
1501 :
1502 : ! 2. W(iω_j,k) = V^0.5(k)*(ε^-1(iω_j,k)-Id)*V^0.5(k)
1503 :
1504 : ! 2. a) Cholesky decomposition of ε(iω_j,k) as preparation for inversion
1505 2420 : CALL cp_cfm_cholesky_decompose(matrix=cfm_chi_eps_W_ikp_freq_j, n=n_RI, info_out=info)
1506 2420 : CPASSERT(info == 0)
1507 :
1508 : ! 2. b) Inversion of ε(iω_j,k) using its Cholesky decomposition
1509 2420 : CALL cp_cfm_cholesky_invert(cfm_chi_eps_W_ikp_freq_j)
1510 2420 : CALL cp_cfm_uplo_to_full(cfm_chi_eps_W_ikp_freq_j)
1511 :
1512 : ! 2. c) ε^-1(iω_j,k)-Id
1513 2420 : CALL cfm_add_on_diag(cfm_chi_eps_W_ikp_freq_j, -z_one)
1514 :
1515 : ! 2. d) W(iω_j,k) = V^0.5(k)*(ε^-1(iω_j,k)-Id)*V^0.5(k)
1516 2420 : CALL cfm_contract_ABA(cfm_V_sqrt_ikp, cfm_chi_eps_W_ikp_freq_j)
1517 :
1518 2420 : CALL timestop(handle)
1519 :
1520 2420 : END SUBROUTINE compute_cfm_W_ikp_freq_j
1521 :
1522 : ! **************************************************************************************************
1523 : !> \brief ...
1524 : !> \param cfm ...
1525 : !> \param alpha ...
1526 : ! **************************************************************************************************
1527 9680 : SUBROUTINE cfm_add_on_diag(cfm, alpha)
1528 :
1529 : TYPE(cp_cfm_type) :: cfm
1530 : COMPLEX(KIND=dp) :: alpha
1531 :
1532 : CHARACTER(LEN=*), PARAMETER :: routineN = 'cfm_add_on_diag'
1533 :
1534 : INTEGER :: handle, i_row, j_col, j_global, &
1535 : ncol_local, nrow_local
1536 4840 : INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1537 :
1538 4840 : CALL timeset(routineN, handle)
1539 :
1540 : CALL cp_cfm_get_info(matrix=cfm, &
1541 : nrow_local=nrow_local, &
1542 : ncol_local=ncol_local, &
1543 : row_indices=row_indices, &
1544 4840 : col_indices=col_indices)
1545 :
1546 : ! add 1 on the diagonal
1547 111744 : DO j_col = 1, ncol_local
1548 106904 : j_global = col_indices(j_col)
1549 2128460 : DO i_row = 1, nrow_local
1550 2123620 : IF (j_global == row_indices(i_row)) THEN
1551 53452 : cfm%local_data(i_row, j_col) = cfm%local_data(i_row, j_col) + alpha
1552 : END IF
1553 : END DO
1554 : END DO
1555 :
1556 4840 : CALL timestop(handle)
1557 :
1558 4840 : END SUBROUTINE cfm_add_on_diag
1559 :
1560 : ! **************************************************************************************************
1561 : !> \brief ...
1562 : !> \param bs_env ...
1563 : !> \param fm_W_MIC_time ...
1564 : ! **************************************************************************************************
1565 108 : SUBROUTINE create_fm_W_MIC_time(bs_env, fm_W_MIC_time)
1566 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1567 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1568 :
1569 : CHARACTER(LEN=*), PARAMETER :: routineN = 'create_fm_W_MIC_time'
1570 :
1571 : INTEGER :: handle, i_t
1572 :
1573 108 : CALL timeset(routineN, handle)
1574 :
1575 2118 : ALLOCATE (fm_W_MIC_time(bs_env%num_time_freq_points))
1576 1902 : DO i_t = 1, bs_env%num_time_freq_points
1577 1902 : CALL cp_fm_create(fm_W_MIC_time(i_t), bs_env%fm_RI_RI%matrix_struct, set_zero=.TRUE.)
1578 : END DO
1579 :
1580 108 : CALL timestop(handle)
1581 :
1582 108 : END SUBROUTINE create_fm_W_MIC_time
1583 :
1584 : ! **************************************************************************************************
1585 : !> \brief ...
1586 : !> \param bs_env ...
1587 : !> \param fm_W_MIC_time ...
1588 : !> \param fm_W_MIC_freq_j ...
1589 : !> \param j_w ...
1590 : ! **************************************************************************************************
1591 2970 : SUBROUTINE Fourier_transform_w_to_t(bs_env, fm_W_MIC_time, fm_W_MIC_freq_j, j_w)
1592 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1593 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1594 : TYPE(cp_fm_type) :: fm_W_MIC_freq_j
1595 : INTEGER :: j_w
1596 :
1597 : CHARACTER(LEN=*), PARAMETER :: routineN = 'Fourier_transform_w_to_t'
1598 :
1599 : INTEGER :: handle, i_t
1600 : REAL(KIND=dp) :: freq_j, time_i, weight_ij
1601 :
1602 2970 : CALL timeset(routineN, handle)
1603 :
1604 2970 : freq_j = bs_env%time_frequency_grid%frequency(j_w)
1605 :
1606 43924 : DO i_t = 1, bs_env%num_time_freq_points
1607 :
1608 40954 : time_i = bs_env%time_frequency_grid%imaginary_time(i_t)
1609 40954 : weight_ij = bs_env%time_frequency_grid%cosine_frequency_to_time_weights(i_t, j_w)
1610 :
1611 : ! actual Fourier transform
1612 : CALL cp_fm_scale_and_add(alpha=1.0_dp, matrix_a=fm_W_MIC_time(i_t), &
1613 43924 : beta=weight_ij*COS(time_i*freq_j), matrix_b=fm_W_MIC_freq_j)
1614 :
1615 : END DO
1616 :
1617 2970 : CALL timestop(handle)
1618 :
1619 2970 : END SUBROUTINE Fourier_transform_w_to_t
1620 :
1621 : ! **************************************************************************************************
1622 : !> \brief ...
1623 : !> \param bs_env ...
1624 : !> \param qs_env ...
1625 : !> \param fm_Sigma_x_Gamma ...
1626 : ! **************************************************************************************************
1627 68 : SUBROUTINE get_Sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
1628 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1629 : TYPE(qs_environment_type), POINTER :: qs_env
1630 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma
1631 :
1632 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_Sigma_x'
1633 :
1634 : INTEGER :: handle, ispin
1635 :
1636 68 : CALL timeset(routineN, handle)
1637 :
1638 282 : ALLOCATE (fm_Sigma_x_Gamma(bs_env%n_spin))
1639 146 : DO ispin = 1, bs_env%n_spin
1640 146 : CALL cp_fm_create(fm_Sigma_x_Gamma(ispin), bs_env%fm_s_Gamma%matrix_struct)
1641 : END DO
1642 :
1643 68 : IF (bs_env%Sigma_x_exists) THEN
1644 14 : DO ispin = 1, bs_env%n_spin
1645 14 : CALL fm_read(fm_Sigma_x_Gamma(ispin), bs_env, bs_env%Sigma_x_name, ispin)
1646 : END DO
1647 : ELSE
1648 62 : CALL compute_Sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
1649 : END IF
1650 :
1651 68 : CALL timestop(handle)
1652 :
1653 68 : END SUBROUTINE get_Sigma_x
1654 :
1655 : ! **************************************************************************************************
1656 : !> \brief ...
1657 : !> \param bs_env ...
1658 : !> \param qs_env ...
1659 : !> \param fm_Sigma_x_Gamma ...
1660 : ! **************************************************************************************************
1661 62 : SUBROUTINE compute_Sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
1662 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1663 : TYPE(qs_environment_type), POINTER :: qs_env
1664 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma
1665 :
1666 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_Sigma_x'
1667 :
1668 : INTEGER :: handle, i_intval_idx, ispin, j_intval_idx
1669 : INTEGER, DIMENSION(2) :: i_atoms, j_atoms
1670 : REAL(KIND=dp) :: t1
1671 62 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_Vtr_Gamma
1672 : TYPE(dbcsr_type) :: mat_Sigma_x_Gamma
1673 2046 : TYPE(dbt_type) :: t_2c_D, t_2c_Sigma_x, t_2c_V, t_3c_x_V
1674 :
1675 62 : CALL timeset(routineN, handle)
1676 :
1677 62 : t1 = m_walltime()
1678 :
1679 62 : CALL dbt_create(bs_env%t_G, t_2c_D)
1680 62 : CALL dbt_create(bs_env%t_W, t_2c_V)
1681 62 : CALL dbt_create(bs_env%t_G, t_2c_Sigma_x)
1682 62 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_V)
1683 62 : CALL dbcsr_create(mat_Sigma_x_Gamma, template=bs_env%mat_ao_ao%matrix)
1684 :
1685 : ! 1. Compute truncated Coulomb operator matrix V^tr(k=0) (cutoff rad: cellsize/2)
1686 : CALL RI_2c_integral_mat(qs_env, fm_Vtr_Gamma, bs_env%fm_RI_RI, bs_env%n_RI, &
1687 62 : bs_env%trunc_coulomb, do_kpoints=.FALSE.)
1688 :
1689 : ! M^-1(k=0) V^tr(τ) M^-1(k=0) -> fm_Vtr_Gamma
1690 62 : CALL fm_contract_ABA(bs_env%fm_Minv_Gamma, fm_Vtr_Gamma(:, 1))
1691 :
1692 132 : DO ispin = 1, bs_env%n_spin
1693 :
1694 : ! 3. Compute density matrix D_µν
1695 70 : CALL G_occ_vir(bs_env, 0.0_dp, bs_env%fm_work_mo(2), ispin, occ=.TRUE., vir=.FALSE.)
1696 :
1697 : CALL fm_to_local_tensor(bs_env%fm_work_mo(2), bs_env%mat_ao_ao%matrix, &
1698 : bs_env%mat_ao_ao_tensor%matrix, t_2c_D, bs_env, &
1699 70 : bs_env%atoms_i_t_group)
1700 :
1701 : CALL fm_to_local_tensor(fm_Vtr_Gamma(1, 1), bs_env%mat_RI_RI%matrix, &
1702 : bs_env%mat_RI_RI_tensor%matrix, t_2c_V, bs_env, &
1703 70 : bs_env%atoms_j_t_group)
1704 :
1705 : ! every group has its own range of i_atoms and j_atoms; only deal with a
1706 : ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
1707 140 : DO i_intval_idx = 1, bs_env%n_intervals_i
1708 210 : DO j_intval_idx = 1, bs_env%n_intervals_j
1709 210 : i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
1710 210 : j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
1711 :
1712 : ! 4. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
1713 : ! 5. M_Qνσ(iτ) = sum_P (νσ|P) (M^-1(k=0)*V^tr(k=0)*M^-1(k=0))_QP(iτ)
1714 70 : CALL compute_3c_and_contract_W(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_V, t_2c_V)
1715 :
1716 : ! 6. tensor operations with D and computation of Σ^x
1717 : ! Σ^x_λσ(k=0) = sum_νQ M_Qνσ(iτ) sum_µ (Qλ|µ) D_νµ
1718 : CALL contract_to_Sigma(t_2c_D, t_3c_x_V, t_2c_Sigma_x, i_atoms, j_atoms, &
1719 140 : qs_env, bs_env, occ=.TRUE., vir=.FALSE.)
1720 :
1721 : END DO ! j_atoms
1722 : END DO ! i_atoms
1723 :
1724 : CALL local_dbt_to_global_mat(t_2c_Sigma_x, bs_env%mat_ao_ao_tensor%matrix, &
1725 70 : mat_Sigma_x_Gamma, bs_env%para_env)
1726 :
1727 : CALL write_matrix(mat_Sigma_x_Gamma, ispin, bs_env%Sigma_x_name, &
1728 70 : bs_env%fm_work_mo(1), qs_env)
1729 :
1730 132 : CALL copy_dbcsr_to_fm(mat_Sigma_x_Gamma, fm_Sigma_x_Gamma(ispin))
1731 :
1732 : END DO ! ispin
1733 :
1734 62 : IF (bs_env%unit_nr > 0) THEN
1735 : WRITE (bs_env%unit_nr, '(T2,A,T55,A,F10.1,A)') &
1736 31 : 'Computed Σ^x(k=0),', ' Execution time', m_walltime() - t1, ' s'
1737 31 : WRITE (bs_env%unit_nr, '(A)') ' '
1738 : END IF
1739 :
1740 62 : CALL dbcsr_release(mat_Sigma_x_Gamma)
1741 62 : CALL dbt_destroy(t_2c_D)
1742 62 : CALL dbt_destroy(t_2c_V)
1743 62 : CALL dbt_destroy(t_2c_Sigma_x)
1744 62 : CALL dbt_destroy(t_3c_x_V)
1745 62 : CALL cp_fm_release(fm_Vtr_Gamma)
1746 :
1747 62 : CALL timestop(handle)
1748 :
1749 124 : END SUBROUTINE compute_Sigma_x
1750 :
1751 : ! **************************************************************************************************
1752 : !> \brief ...
1753 : !> \param bs_env ...
1754 : !> \param qs_env ...
1755 : !> \param fm_W_MIC_time ...
1756 : !> \param fm_Sigma_c_Gamma_time ...
1757 : ! **************************************************************************************************
1758 68 : SUBROUTINE get_Sigma_c(bs_env, qs_env, fm_W_MIC_time, fm_Sigma_c_Gamma_time)
1759 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1760 : TYPE(qs_environment_type), POINTER :: qs_env
1761 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1762 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time
1763 :
1764 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_Sigma_c'
1765 :
1766 : INTEGER :: handle, i_intval_idx, i_t, ispin, &
1767 : j_intval_idx, read_write_index
1768 : INTEGER, DIMENSION(2) :: i_atoms, j_atoms
1769 : REAL(KIND=dp) :: t1, tau
1770 68 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_Sigma_neg_tau, mat_Sigma_pos_tau
1771 1156 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, &
1772 612 : t_2c_Sigma_neg_tau, &
1773 1700 : t_2c_Sigma_pos_tau, t_2c_W, t_3c_x_W
1774 :
1775 68 : CALL timeset(routineN, handle)
1776 :
1777 : CALL create_mat_for_Sigma_c(bs_env, t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
1778 : t_2c_Sigma_pos_tau, t_3c_x_W, &
1779 68 : mat_Sigma_neg_tau, mat_Sigma_pos_tau)
1780 :
1781 1312 : DO i_t = 1, bs_env%num_time_freq_points
1782 :
1783 2716 : DO ispin = 1, bs_env%n_spin
1784 :
1785 1404 : t1 = m_walltime()
1786 :
1787 1404 : read_write_index = i_t + (ispin - 1)*bs_env%num_time_freq_points
1788 :
1789 : ! read self-energy from restart
1790 1404 : IF (bs_env%Sigma_c_exists(i_t, ispin)) THEN
1791 120 : CALL fm_read(bs_env%fm_work_mo(1), bs_env, bs_env%Sigma_p_name, read_write_index)
1792 : CALL copy_fm_to_dbcsr(bs_env%fm_work_mo(1), mat_Sigma_pos_tau(i_t, ispin)%matrix, &
1793 120 : keep_sparsity=.FALSE.)
1794 120 : CALL fm_read(bs_env%fm_work_mo(1), bs_env, bs_env%Sigma_n_name, read_write_index)
1795 : CALL copy_fm_to_dbcsr(bs_env%fm_work_mo(1), mat_Sigma_neg_tau(i_t, ispin)%matrix, &
1796 120 : keep_sparsity=.FALSE.)
1797 120 : IF (bs_env%unit_nr > 0) THEN
1798 60 : WRITE (bs_env%unit_nr, '(T2,2A,I3,A,I3,A,F10.1,A)') 'Read Σ^c(iτ,k=0) ', &
1799 60 : 'from file for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1800 120 : ', Execution time', m_walltime() - t1, ' s'
1801 : END IF
1802 :
1803 : CYCLE
1804 :
1805 : END IF
1806 :
1807 1284 : tau = bs_env%time_frequency_grid%imaginary_time(i_t)
1808 :
1809 1284 : CALL G_occ_vir(bs_env, tau, bs_env%fm_Gocc, ispin, occ=.TRUE., vir=.FALSE.)
1810 1284 : CALL G_occ_vir(bs_env, tau, bs_env%fm_Gvir, ispin, occ=.FALSE., vir=.TRUE.)
1811 :
1812 : ! fm G^occ, G^vir and W to local tensor
1813 : CALL fm_to_local_tensor(bs_env%fm_Gocc, bs_env%mat_ao_ao%matrix, &
1814 : bs_env%mat_ao_ao_tensor%matrix, t_2c_Gocc, bs_env, &
1815 1284 : bs_env%atoms_i_t_group)
1816 : CALL fm_to_local_tensor(bs_env%fm_Gvir, bs_env%mat_ao_ao%matrix, &
1817 : bs_env%mat_ao_ao_tensor%matrix, t_2c_Gvir, bs_env, &
1818 1284 : bs_env%atoms_i_t_group)
1819 : CALL fm_to_local_tensor(fm_W_MIC_time(i_t), bs_env%mat_RI_RI%matrix, &
1820 : bs_env%mat_RI_RI_tensor%matrix, t_2c_W, bs_env, &
1821 1284 : bs_env%atoms_j_t_group)
1822 :
1823 : ! every group has its own range of i_atoms and j_atoms; only deal with a
1824 : ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
1825 2568 : DO i_intval_idx = 1, bs_env%n_intervals_i
1826 3852 : DO j_intval_idx = 1, bs_env%n_intervals_j
1827 3852 : i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
1828 3852 : j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
1829 :
1830 1284 : IF (bs_env%skip_Sigma_occ(i_intval_idx, j_intval_idx) .AND. &
1831 : bs_env%skip_Sigma_vir(i_intval_idx, j_intval_idx)) THEN
1832 : ! Do that only after first timestep to avoid skips due to vanishing G
1833 : ! caused by gaps
1834 18 : IF (i_t == 2) THEN
1835 0 : bs_env%n_skip_sigma = bs_env%n_skip_sigma + 1
1836 : END IF
1837 : CYCLE
1838 : END IF
1839 :
1840 : ! 1. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
1841 : ! 2. tensor operation M_Qνσ(iτ) = sum_P (νσ|P) W^MIC_QP(iτ)
1842 1266 : CALL compute_3c_and_contract_W(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_W, t_2c_W)
1843 :
1844 : ! 3. Σ_λσ(iτ,k=0) = sum_νQ M_Qνσ(iτ) sum_µ (Qλ|µ) G^occ_νµ(i|τ|) for τ < 0
1845 : ! (recall M_Qνσ(iτ) = M_Qνσ(-iτ) because W^MIC_PQ(iτ) = W^MIC_PQ(-iτ) )
1846 : CALL contract_to_Sigma(t_2c_Gocc, t_3c_x_W, t_2c_Sigma_neg_tau, i_atoms, j_atoms, &
1847 : qs_env, bs_env, occ=.TRUE., vir=.FALSE., &
1848 1266 : can_skip=bs_env%skip_Sigma_occ(i_intval_idx, j_intval_idx))
1849 :
1850 : ! Σ_λσ(iτ,k=0) = sum_νQ M_Qνσ(iτ) sum_µ (Qλ|µ) G^vir_νµ(i|τ|) for τ > 0
1851 : CALL contract_to_Sigma(t_2c_Gvir, t_3c_x_W, t_2c_Sigma_pos_tau, i_atoms, j_atoms, &
1852 : qs_env, bs_env, occ=.FALSE., vir=.TRUE., &
1853 2550 : can_skip=bs_env%skip_Sigma_vir(i_intval_idx, j_intval_idx))
1854 :
1855 : END DO ! j_atoms
1856 : END DO ! i_atoms
1857 :
1858 : ! 4. communicate data tensor t_2c_Sigma (which is local in the subgroup)
1859 : ! to the global dbcsr matrix mat_Sigma_pos/neg_tau (which stores Σ for all iτ)
1860 : CALL local_dbt_to_global_mat(t_2c_Sigma_neg_tau, bs_env%mat_ao_ao_tensor%matrix, &
1861 1284 : mat_Sigma_neg_tau(i_t, ispin)%matrix, bs_env%para_env)
1862 : CALL local_dbt_to_global_mat(t_2c_Sigma_pos_tau, bs_env%mat_ao_ao_tensor%matrix, &
1863 1284 : mat_Sigma_pos_tau(i_t, ispin)%matrix, bs_env%para_env)
1864 :
1865 : CALL write_matrix(mat_Sigma_pos_tau(i_t, ispin)%matrix, read_write_index, &
1866 1284 : bs_env%Sigma_p_name, bs_env%fm_work_mo(1), qs_env)
1867 : CALL write_matrix(mat_Sigma_neg_tau(i_t, ispin)%matrix, read_write_index, &
1868 1284 : bs_env%Sigma_n_name, bs_env%fm_work_mo(1), qs_env)
1869 :
1870 2528 : IF (bs_env%unit_nr > 0) THEN
1871 : WRITE (bs_env%unit_nr, '(T2,A,I10,A,I3,A,F10.1,A)') &
1872 642 : 'Computed Σ^c(iτ,k=0) for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1873 1284 : ', Execution time', m_walltime() - t1, ' s'
1874 : END IF
1875 :
1876 : END DO ! ispin
1877 :
1878 : END DO ! i_t
1879 :
1880 68 : IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1881 :
1882 : CALL fill_fm_Sigma_c_Gamma_time(fm_Sigma_c_Gamma_time, bs_env, &
1883 68 : mat_Sigma_pos_tau, mat_Sigma_neg_tau)
1884 :
1885 68 : CALL print_skipping(bs_env)
1886 :
1887 : CALL destroy_mat_Sigma_c(t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
1888 : t_2c_Sigma_pos_tau, t_3c_x_W, fm_W_MIC_time, &
1889 68 : mat_Sigma_neg_tau, mat_Sigma_pos_tau)
1890 :
1891 68 : CALL delete_unnecessary_files(bs_env)
1892 :
1893 68 : CALL timestop(handle)
1894 :
1895 136 : END SUBROUTINE get_Sigma_c
1896 :
1897 : ! **************************************************************************************************
1898 : !> \brief ...
1899 : !> \param bs_env ...
1900 : !> \param t_2c_Gocc ...
1901 : !> \param t_2c_Gvir ...
1902 : !> \param t_2c_W ...
1903 : !> \param t_2c_Sigma_neg_tau ...
1904 : !> \param t_2c_Sigma_pos_tau ...
1905 : !> \param t_3c_x_W ...
1906 : !> \param mat_Sigma_neg_tau ...
1907 : !> \param mat_Sigma_pos_tau ...
1908 : ! **************************************************************************************************
1909 68 : SUBROUTINE create_mat_for_Sigma_c(bs_env, t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
1910 : t_2c_Sigma_pos_tau, t_3c_x_W, &
1911 : mat_Sigma_neg_tau, mat_Sigma_pos_tau)
1912 :
1913 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1914 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, t_2c_W, &
1915 : t_2c_Sigma_neg_tau, &
1916 : t_2c_Sigma_pos_tau, t_3c_x_W
1917 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_Sigma_neg_tau, mat_Sigma_pos_tau
1918 :
1919 : CHARACTER(LEN=*), PARAMETER :: routineN = 'create_mat_for_Sigma_c'
1920 :
1921 : INTEGER :: handle, i_t, ispin
1922 :
1923 68 : CALL timeset(routineN, handle)
1924 :
1925 68 : CALL dbt_create(bs_env%t_G, t_2c_Gocc)
1926 68 : CALL dbt_create(bs_env%t_G, t_2c_Gvir)
1927 68 : CALL dbt_create(bs_env%t_W, t_2c_W)
1928 68 : CALL dbt_create(bs_env%t_G, t_2c_Sigma_neg_tau)
1929 68 : CALL dbt_create(bs_env%t_G, t_2c_Sigma_pos_tau)
1930 68 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_W)
1931 :
1932 68 : NULLIFY (mat_Sigma_neg_tau, mat_Sigma_pos_tau)
1933 1754 : ALLOCATE (mat_Sigma_neg_tau(bs_env%num_time_freq_points, bs_env%n_spin))
1934 1754 : ALLOCATE (mat_Sigma_pos_tau(bs_env%num_time_freq_points, bs_env%n_spin))
1935 :
1936 146 : DO ispin = 1, bs_env%n_spin
1937 1550 : DO i_t = 1, bs_env%num_time_freq_points
1938 1404 : ALLOCATE (mat_Sigma_neg_tau(i_t, ispin)%matrix)
1939 1404 : ALLOCATE (mat_Sigma_pos_tau(i_t, ispin)%matrix)
1940 1404 : CALL dbcsr_create(mat_Sigma_neg_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix)
1941 1482 : CALL dbcsr_create(mat_Sigma_pos_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix)
1942 : END DO
1943 : END DO
1944 :
1945 68 : CALL timestop(handle)
1946 :
1947 68 : END SUBROUTINE create_mat_for_Sigma_c
1948 :
1949 : ! **************************************************************************************************
1950 : !> \brief ...
1951 : !> \param qs_env ...
1952 : !> \param bs_env ...
1953 : !> \param i_atoms ...
1954 : !> \param j_atoms ...
1955 : !> \param t_3c_x_W ...
1956 : !> \param t_2c_W ...
1957 : ! **************************************************************************************************
1958 1336 : SUBROUTINE compute_3c_and_contract_W(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_W, t_2c_W)
1959 :
1960 : TYPE(qs_environment_type), POINTER :: qs_env
1961 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1962 : INTEGER, DIMENSION(2) :: i_atoms, j_atoms
1963 : TYPE(dbt_type) :: t_3c_x_W, t_2c_W
1964 :
1965 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_3c_and_contract_W'
1966 :
1967 : INTEGER :: handle, RI_intval_idx
1968 : INTEGER(KIND=int_8) :: flop
1969 : INTEGER, DIMENSION(2) :: bounds_P, bounds_Q, RI_atoms
1970 : INTEGER, DIMENSION(2, 2) :: bounds_ao
1971 22712 : TYPE(dbt_type) :: t_3c_for_W, t_3c_x_W_tmp
1972 :
1973 1336 : CALL timeset(routineN, handle)
1974 :
1975 1336 : CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_W_tmp)
1976 1336 : CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_for_W)
1977 :
1978 : ! final layout will be: M_Qνσ(iτ) = sum_P (P|νσ) W^MIC_QP(iτ)
1979 : ! Bounds:
1980 : ! "AO"
1981 : ! -> ν (AO_1 in compute_3c_integrals) bounds from i_atoms and sparse in σ and P
1982 : ! -> σ (AO_2 in compute_3c_integrals) sparse in ν and P
1983 : ! Q bounds from j_atoms
1984 : ! P bounds from inner loop indices and sparse in ν and σ
1985 :
1986 : bounds_Q(1:2) = [bs_env%i_RI_start_from_atom(j_atoms(1)), &
1987 4008 : bs_env%i_RI_end_from_atom(j_atoms(2))]
1988 :
1989 2672 : DO RI_intval_idx = 1, bs_env%n_intervals_inner_loop_atoms
1990 4008 : RI_atoms = bs_env%inner_loop_atom_intervals(1:2, RI_intval_idx)
1991 :
1992 : CALL get_bounds_from_atoms(bounds_P, i_atoms, [1, bs_env%n_atom], &
1993 : bs_env%min_RI_idx_from_AO_AO_atom, &
1994 : bs_env%max_RI_idx_from_AO_AO_atom, &
1995 : atoms_3=RI_atoms, &
1996 : indices_3_start=bs_env%i_RI_start_from_atom, &
1997 4008 : indices_3_end=bs_env%i_RI_end_from_atom)
1998 :
1999 : ! σ
2000 : CALL get_bounds_from_atoms(bounds_ao(:, 2), RI_atoms, i_atoms, &
2001 : bs_env%min_AO_idx_from_RI_AO_atom, &
2002 1336 : bs_env%max_AO_idx_from_RI_AO_atom)
2003 : ! ν
2004 : CALL get_bounds_from_atoms(bounds_ao(:, 1), RI_atoms, [1, bs_env%n_atom], &
2005 : bs_env%min_AO_idx_from_RI_AO_atom, &
2006 : bs_env%max_AO_idx_from_RI_AO_atom, &
2007 : atoms_3=i_atoms, &
2008 : indices_3_start=bs_env%i_ao_start_from_atom, &
2009 4008 : indices_3_end=bs_env%i_ao_end_from_atom)
2010 :
2011 1336 : IF (bounds_P(1) > bounds_P(2) .OR. bounds_ao(1, 2) > bounds_ao(2, 2)) THEN
2012 : CYCLE
2013 : END IF
2014 :
2015 : ! 1. compute 3-center integrals (P|µν) ("|": truncated Coulomb operator)
2016 : CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_W, &
2017 1336 : atoms_AO_1=i_atoms, atoms_RI=RI_atoms)
2018 :
2019 : ! 2. tensor operation M_Qνσ(iτ) = sum_P W^MIC_QP(iτ) (P|νσ)
2020 : CALL dbt_contract(alpha=1.0_dp, &
2021 : tensor_1=t_2c_W, &
2022 : tensor_2=t_3c_for_W, &
2023 : beta=1.0_dp, &
2024 : tensor_3=t_3c_x_W_tmp, &
2025 : contract_1=[2], notcontract_1=[1], map_1=[1], &
2026 : contract_2=[1], notcontract_2=[2, 3], map_2=[2, 3], &
2027 : bounds_1=bounds_P, &
2028 : bounds_2=bounds_Q, &
2029 : bounds_3=bounds_ao, &
2030 : flop=flop, &
2031 : move_data=.FALSE., &
2032 2672 : filter_eps=bs_env%eps_filter)
2033 :
2034 : END DO ! RI_atoms
2035 :
2036 : ! 3. reorder tensor
2037 1336 : CALL dbt_copy(t_3c_x_W_tmp, t_3c_x_W, order=[1, 2, 3], move_data=.TRUE.)
2038 :
2039 1336 : CALL dbt_destroy(t_3c_x_W_tmp)
2040 1336 : CALL dbt_destroy(t_3c_for_W)
2041 :
2042 1336 : CALL timestop(handle)
2043 :
2044 1336 : END SUBROUTINE compute_3c_and_contract_W
2045 :
2046 : ! **************************************************************************************************
2047 : !> \brief ...
2048 : !> \param t_2c_G ...
2049 : !> \param t_3c_x_W ...
2050 : !> \param t_2c_Sigma ...
2051 : !> \param i_atoms ...
2052 : !> \param j_atoms ...
2053 : !> \param qs_env ...
2054 : !> \param bs_env ...
2055 : !> \param occ ...
2056 : !> \param vir ...
2057 : !> \param can_skip ...
2058 : ! **************************************************************************************************
2059 2602 : SUBROUTINE contract_to_Sigma(t_2c_G, t_3c_x_W, t_2c_Sigma, i_atoms, j_atoms, qs_env, bs_env, &
2060 : occ, vir, can_skip)
2061 : TYPE(dbt_type) :: t_2c_G, t_3c_x_W, t_2c_Sigma
2062 : INTEGER, DIMENSION(2) :: i_atoms, j_atoms
2063 : TYPE(qs_environment_type), POINTER :: qs_env
2064 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2065 : LOGICAL :: occ, vir
2066 : LOGICAL, OPTIONAL :: can_skip
2067 :
2068 : CHARACTER(LEN=*), PARAMETER :: routineN = 'contract_to_Sigma'
2069 :
2070 : INTEGER :: handle, inner_loop_atoms_interval_index
2071 : INTEGER(KIND=int_8) :: flop
2072 : INTEGER, DIMENSION(2) :: bounds_lambda, bounds_mu, bounds_nu, &
2073 : bounds_sigma, IL_atoms
2074 : INTEGER, DIMENSION(2, 2) :: bounds_comb
2075 : REAL(KIND=dp) :: sign_Sigma
2076 65050 : TYPE(dbt_type) :: t_3c_for_G, t_3c_x_G, t_3c_x_G_2
2077 :
2078 2602 : CALL timeset(routineN, handle)
2079 :
2080 2602 : CPASSERT(occ .EQV. (.NOT. vir))
2081 2602 : IF (occ) sign_Sigma = -1.0_dp
2082 2602 : IF (vir) sign_Sigma = 1.0_dp
2083 :
2084 2602 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_G)
2085 2602 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_G)
2086 2602 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_G_2)
2087 :
2088 : ! Here, in the first step e.g., is computed: N_Qλν = sum_µ (Qλ|µ) G_νµ
2089 : ! Afterwards e.g., is computed: Σ_λσ = sum_νQ M_Qνσ N_Qνλ (after reordering)
2090 : ! Bounds:
2091 : ! "comb" (combined index)
2092 : ! -> Q bounds from j_atoms and sparse in λ
2093 : ! -> λ (AO_1 in compute_3c_integrals) sparse in Q and µ
2094 : ! µ (AO_2 in compute_3c_integrals) bounds from inner loop "IL" indices and sparse in Q and λ
2095 : ! ν bounds from i_atoms
2096 : ! σ sparse in ν
2097 :
2098 : ! ν
2099 : bounds_nu(1:2) = [bs_env%i_ao_start_from_atom(i_atoms(1)), &
2100 7806 : bs_env%i_ao_end_from_atom(i_atoms(2))]
2101 :
2102 5204 : DO inner_loop_atoms_interval_index = 1, bs_env%n_intervals_inner_loop_atoms
2103 7806 : IL_atoms = bs_env%inner_loop_atom_intervals(1:2, inner_loop_atoms_interval_index)
2104 :
2105 : ! µ
2106 : CALL get_bounds_from_atoms(bounds_mu, j_atoms, [1, bs_env%n_atom], &
2107 : bs_env%min_AO_idx_from_RI_AO_atom, &
2108 : bs_env%max_AO_idx_from_RI_AO_atom, &
2109 : atoms_3=IL_atoms, &
2110 : indices_3_start=bs_env%i_ao_start_from_atom, &
2111 7806 : indices_3_end=bs_env%i_ao_end_from_atom)
2112 :
2113 : ! Q
2114 : CALL get_bounds_from_atoms(bounds_comb(:, 1), IL_atoms, [1, bs_env%n_atom], &
2115 : bs_env%min_RI_idx_from_AO_AO_atom, &
2116 : bs_env%max_RI_idx_from_AO_AO_atom, &
2117 : atoms_3=j_atoms, &
2118 : indices_3_start=bs_env%i_RI_start_from_atom, &
2119 7806 : indices_3_end=bs_env%i_RI_end_from_atom)
2120 :
2121 : ! λ
2122 : CALL get_bounds_from_atoms(bounds_comb(:, 2), j_atoms, IL_atoms, &
2123 : bs_env%min_AO_idx_from_RI_AO_atom, &
2124 2602 : bs_env%max_AO_idx_from_RI_AO_atom)
2125 :
2126 2602 : IF (bounds_mu(1) > bounds_mu(2) .OR. bounds_comb(1, 1) > bounds_comb(2, 1) .OR. &
2127 : bounds_comb(1, 2) > bounds_comb(2, 2)) THEN
2128 : CYCLE
2129 : END IF
2130 :
2131 : CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_G, &
2132 2602 : atoms_RI=j_atoms, atoms_AO_2=IL_atoms)
2133 :
2134 : CALL dbt_contract(alpha=1.0_dp, &
2135 : tensor_1=t_2c_G, &
2136 : tensor_2=t_3c_for_G, &
2137 : beta=1.0_dp, &
2138 : tensor_3=t_3c_x_G, &
2139 : contract_1=[2], notcontract_1=[1], map_1=[3], &
2140 : contract_2=[3], notcontract_2=[1, 2], map_2=[1, 2], &
2141 : bounds_1=bounds_mu, &
2142 : bounds_2=bounds_nu, &
2143 : bounds_3=bounds_comb, &
2144 : flop=flop, &
2145 : move_data=.FALSE., &
2146 5204 : filter_eps=bs_env%eps_filter)
2147 : END DO ! IL_atoms
2148 :
2149 : ! Reordering: N_Qλν -> N_Qνλ
2150 2602 : CALL dbt_copy(t_3c_x_G, t_3c_x_G_2, order=[1, 3, 2], move_data=.TRUE.)
2151 :
2152 : ! Here, the last contraction is done, e.g., Σ_λσ = sum_νQ M_Qνσ N_Qνλ
2153 : ! Bounds as above, new "comb" with upper ingredients
2154 : bounds_comb(1:2, 1) = [bs_env%i_RI_start_from_atom(j_atoms(1)), &
2155 7806 : bs_env%i_RI_end_from_atom(j_atoms(2))]
2156 7806 : bounds_comb(1:2, 2) = bounds_nu(1:2)
2157 :
2158 : CALL get_bounds_from_atoms(bounds_lambda, j_atoms, [1, bs_env%n_atom], &
2159 : bs_env%min_AO_idx_from_RI_AO_atom, &
2160 7806 : bs_env%max_AO_idx_from_RI_AO_atom)
2161 : CALL get_bounds_from_atoms(bounds_sigma, [1, bs_env%n_atom], i_atoms, &
2162 : bs_env%min_AO_idx_from_RI_AO_atom, &
2163 7806 : bs_env%max_AO_idx_from_RI_AO_atom)
2164 :
2165 2602 : IF (bounds_sigma(1) > bounds_sigma(2) .OR. bounds_lambda(1) > bounds_lambda(2)) THEN
2166 0 : flop = 0_int_8
2167 : ELSE
2168 : CALL dbt_contract(alpha=sign_Sigma, &
2169 : tensor_1=t_3c_x_W, &
2170 : tensor_2=t_3c_x_G_2, &
2171 : beta=1.0_dp, &
2172 : tensor_3=t_2c_Sigma, &
2173 : contract_1=[1, 2], notcontract_1=[3], map_1=[1], &
2174 : contract_2=[1, 2], notcontract_2=[3], map_2=[2], &
2175 : bounds_1=bounds_comb, &
2176 : bounds_2=bounds_sigma, &
2177 : bounds_3=bounds_lambda, &
2178 2602 : filter_eps=bs_env%eps_filter, move_data=.FALSE., flop=flop)
2179 : END IF
2180 :
2181 2602 : IF (PRESENT(can_skip)) THEN
2182 2532 : IF (flop == 0_int_8) can_skip = .TRUE.
2183 : END IF
2184 :
2185 2602 : CALL dbt_destroy(t_3c_for_G)
2186 2602 : CALL dbt_destroy(t_3c_x_G)
2187 2602 : CALL dbt_destroy(t_3c_x_G_2)
2188 :
2189 2602 : CALL timestop(handle)
2190 :
2191 2602 : END SUBROUTINE contract_to_Sigma
2192 :
2193 : ! **************************************************************************************************
2194 : !> \brief ...
2195 : !> \param fm_Sigma_c_Gamma_time ...
2196 : !> \param bs_env ...
2197 : !> \param mat_Sigma_pos_tau ...
2198 : !> \param mat_Sigma_neg_tau ...
2199 : ! **************************************************************************************************
2200 122 : SUBROUTINE fill_fm_Sigma_c_Gamma_time(fm_Sigma_c_Gamma_time, bs_env, &
2201 : mat_Sigma_pos_tau, mat_Sigma_neg_tau)
2202 :
2203 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time
2204 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2205 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_Sigma_pos_tau, mat_Sigma_neg_tau
2206 :
2207 : CHARACTER(LEN=*), PARAMETER :: routineN = 'fill_fm_Sigma_c_Gamma_time'
2208 :
2209 : INTEGER :: handle, i_t, ispin, pos_neg
2210 :
2211 122 : CALL timeset(routineN, handle)
2212 :
2213 5388 : ALLOCATE (fm_Sigma_c_Gamma_time(bs_env%num_time_freq_points, 2, bs_env%n_spin))
2214 266 : DO ispin = 1, bs_env%n_spin
2215 2500 : DO i_t = 1, bs_env%num_time_freq_points
2216 6702 : DO pos_neg = 1, 2
2217 : CALL cp_fm_create(fm_Sigma_c_Gamma_time(i_t, pos_neg, ispin), &
2218 6702 : bs_env%fm_s_Gamma%matrix_struct)
2219 : END DO
2220 : CALL copy_dbcsr_to_fm(mat_Sigma_pos_tau(i_t, ispin)%matrix, &
2221 2234 : fm_Sigma_c_Gamma_time(i_t, 1, ispin))
2222 : CALL copy_dbcsr_to_fm(mat_Sigma_neg_tau(i_t, ispin)%matrix, &
2223 2378 : fm_Sigma_c_Gamma_time(i_t, 2, ispin))
2224 : END DO
2225 : END DO
2226 :
2227 122 : CALL timestop(handle)
2228 :
2229 122 : END SUBROUTINE fill_fm_Sigma_c_Gamma_time
2230 :
2231 : ! **************************************************************************************************
2232 : !> \brief ...
2233 : !> \param bs_env ...
2234 : ! **************************************************************************************************
2235 68 : SUBROUTINE print_skipping(bs_env)
2236 :
2237 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2238 :
2239 : CHARACTER(LEN=*), PARAMETER :: routineN = 'print_skipping'
2240 :
2241 : INTEGER :: handle, n_pairs
2242 :
2243 68 : CALL timeset(routineN, handle)
2244 :
2245 68 : n_pairs = bs_env%n_intervals_i*bs_env%n_intervals_j*bs_env%n_spin
2246 :
2247 68 : CALL bs_env%para_env_tensor%sum(bs_env%n_skip_sigma)
2248 68 : CALL bs_env%para_env_tensor%sum(bs_env%n_skip_chi)
2249 68 : CALL bs_env%para_env_tensor%sum(n_pairs)
2250 :
2251 68 : IF (bs_env%unit_nr > 0) THEN
2252 : WRITE (bs_env%unit_nr, '(T2,A,T74,F7.1,A)') &
2253 34 : 'Sparsity of Σ^c(iτ,k=0): Percentage of skipped atom pairs:', &
2254 68 : REAL(100*bs_env%n_skip_sigma, KIND=dp)/REAL(n_pairs, KIND=dp), ' %'
2255 : WRITE (bs_env%unit_nr, '(T2,A,T74,F7.1,A)') &
2256 34 : 'Sparsity of χ(iτ,k=0): Percentage of skipped atom pairs:', &
2257 68 : REAL(100*bs_env%n_skip_chi, KIND=dp)/REAL(n_pairs, KIND=dp), ' %'
2258 : END IF
2259 :
2260 68 : CALL timestop(handle)
2261 :
2262 68 : END SUBROUTINE print_skipping
2263 :
2264 : ! **************************************************************************************************
2265 : !> \brief ...
2266 : !> \param t_2c_Gocc ...
2267 : !> \param t_2c_Gvir ...
2268 : !> \param t_2c_W ...
2269 : !> \param t_2c_Sigma_neg_tau ...
2270 : !> \param t_2c_Sigma_pos_tau ...
2271 : !> \param t_3c_x_W ...
2272 : !> \param fm_W_MIC_time ...
2273 : !> \param mat_Sigma_neg_tau ...
2274 : !> \param mat_Sigma_pos_tau ...
2275 : ! **************************************************************************************************
2276 68 : SUBROUTINE destroy_mat_Sigma_c(t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
2277 : t_2c_Sigma_pos_tau, t_3c_x_W, fm_W_MIC_time, &
2278 : mat_Sigma_neg_tau, mat_Sigma_pos_tau)
2279 :
2280 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, t_2c_W, &
2281 : t_2c_Sigma_neg_tau, &
2282 : t_2c_Sigma_pos_tau, t_3c_x_W
2283 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
2284 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_Sigma_neg_tau, mat_Sigma_pos_tau
2285 :
2286 : CHARACTER(LEN=*), PARAMETER :: routineN = 'destroy_mat_Sigma_c'
2287 :
2288 : INTEGER :: handle
2289 :
2290 68 : CALL timeset(routineN, handle)
2291 :
2292 68 : CALL dbt_destroy(t_2c_Gocc)
2293 68 : CALL dbt_destroy(t_2c_Gvir)
2294 68 : CALL dbt_destroy(t_2c_W)
2295 68 : CALL dbt_destroy(t_2c_Sigma_neg_tau)
2296 68 : CALL dbt_destroy(t_2c_Sigma_pos_tau)
2297 68 : CALL dbt_destroy(t_3c_x_W)
2298 68 : CALL cp_fm_release(fm_W_MIC_time)
2299 68 : CALL dbcsr_deallocate_matrix_set(mat_Sigma_neg_tau)
2300 68 : CALL dbcsr_deallocate_matrix_set(mat_Sigma_pos_tau)
2301 :
2302 68 : CALL timestop(handle)
2303 :
2304 68 : END SUBROUTINE destroy_mat_Sigma_c
2305 :
2306 : ! **************************************************************************************************
2307 : !> \brief ...
2308 : !> \param bs_env ...
2309 : ! **************************************************************************************************
2310 108 : SUBROUTINE delete_unnecessary_files(bs_env)
2311 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2312 :
2313 : CHARACTER(LEN=*), PARAMETER :: routineN = 'delete_unnecessary_files'
2314 :
2315 : CHARACTER(LEN=default_path_length) :: f_chi, f_W_t, prefix
2316 : INTEGER :: handle, i_t
2317 :
2318 108 : CALL timeset(routineN, handle)
2319 :
2320 108 : prefix = bs_env%prefix
2321 :
2322 1902 : DO i_t = 1, bs_env%num_time_freq_points
2323 :
2324 1794 : IF (i_t < 10) THEN
2325 960 : WRITE (f_chi, '(3A,I1,A)') TRIM(prefix), bs_env%chi_name, "_00", i_t, ".matrix"
2326 960 : WRITE (f_W_t, '(3A,I1,A)') TRIM(prefix), bs_env%W_time_name, "_00", i_t, ".matrix"
2327 834 : ELSE IF (i_t < 100) THEN
2328 834 : WRITE (f_chi, '(3A,I2,A)') TRIM(prefix), bs_env%chi_name, "_0", i_t, ".matrix"
2329 834 : WRITE (f_W_t, '(3A,I2,A)') TRIM(prefix), bs_env%W_time_name, "_0", i_t, ".matrix"
2330 : ELSE
2331 0 : CPABORT('Please implement more than 99 time/frequency points.')
2332 : END IF
2333 :
2334 1794 : CALL safe_delete(f_chi, bs_env)
2335 1902 : CALL safe_delete(f_W_t, bs_env)
2336 :
2337 : END DO
2338 :
2339 108 : CALL timestop(handle)
2340 :
2341 108 : END SUBROUTINE delete_unnecessary_files
2342 :
2343 : ! **************************************************************************************************
2344 : !> \brief ...
2345 : !> \param filename ...
2346 : !> \param bs_env ...
2347 : ! **************************************************************************************************
2348 3588 : SUBROUTINE safe_delete(filename, bs_env)
2349 : CHARACTER(LEN=*) :: filename
2350 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2351 :
2352 : CHARACTER(LEN=*), PARAMETER :: routineN = 'safe_delete'
2353 :
2354 : INTEGER :: handle
2355 : LOGICAL :: file_exists
2356 :
2357 3588 : CALL timeset(routineN, handle)
2358 :
2359 3588 : IF (bs_env%para_env%mepos == 0) THEN
2360 :
2361 1794 : INQUIRE (file=TRIM(filename), exist=file_exists)
2362 1794 : IF (file_exists) CALL mp_file_delete(TRIM(filename))
2363 :
2364 : END IF
2365 :
2366 3588 : CALL timestop(handle)
2367 :
2368 3588 : END SUBROUTINE safe_delete
2369 :
2370 : ! **************************************************************************************************
2371 : !> \brief ...
2372 : !> \param bs_env ...
2373 : !> \param qs_env ...
2374 : !> \param fm_Sigma_x_Gamma ...
2375 : !> \param fm_Sigma_c_Gamma_time ...
2376 : ! **************************************************************************************************
2377 68 : SUBROUTINE compute_QP_energies(bs_env, qs_env, fm_Sigma_x_Gamma, fm_Sigma_c_Gamma_time)
2378 :
2379 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2380 : TYPE(qs_environment_type), POINTER :: qs_env
2381 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma
2382 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time
2383 :
2384 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_QP_energies'
2385 :
2386 : INTEGER :: handle, ikp, ispin, j_t
2387 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: Sigma_x_ikp_n, V_xc_ikp_n
2388 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: Sigma_c_ikp_n_freq, Sigma_c_ikp_n_time
2389 : TYPE(cp_cfm_type) :: cfm_ks_ikp, cfm_mos_ikp, cfm_s_ikp, &
2390 : cfm_Sigma_x_ikp, cfm_work_ikp
2391 :
2392 68 : CALL timeset(routineN, handle)
2393 :
2394 68 : CALL cp_cfm_create(cfm_mos_ikp, bs_env%fm_s_Gamma%matrix_struct)
2395 68 : CALL cp_cfm_create(cfm_work_ikp, bs_env%fm_s_Gamma%matrix_struct)
2396 : ! JW TODO: fully distribute these arrays at given time; also eigenvalues in bs_env
2397 272 : ALLOCATE (V_xc_ikp_n(bs_env%n_ao), Sigma_x_ikp_n(bs_env%n_ao))
2398 340 : ALLOCATE (Sigma_c_ikp_n_time(bs_env%n_ao, bs_env%num_time_freq_points, 2))
2399 204 : ALLOCATE (Sigma_c_ikp_n_freq(bs_env%n_ao, bs_env%num_time_freq_points, 2))
2400 :
2401 146 : DO ispin = 1, bs_env%n_spin
2402 :
2403 236 : DO ikp = 1, bs_env%nkp_bs_and_DOS
2404 :
2405 : ! 1. get H^KS_µν(k_i) from H^KS_µν(k=0)
2406 : CALL cfm_ikp_from_fm_Gamma(cfm_ks_ikp, bs_env%fm_ks_Gamma(ispin), &
2407 90 : ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2408 :
2409 : ! 2. get S_µν(k_i) from S_µν(k=0)
2410 : CALL cfm_ikp_from_fm_Gamma(cfm_s_ikp, bs_env%fm_s_Gamma, &
2411 90 : ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2412 :
2413 : ! 3. Diagonalize (Roothaan-Hall): H_KS(k_i)*C(k_i) = S(k_i)*C(k_i)*ϵ(k_i)
2414 : CALL cp_cfm_geeig(cfm_ks_ikp, cfm_s_ikp, cfm_mos_ikp, &
2415 90 : bs_env%eigenval_scf(:, ikp, ispin), cfm_work_ikp)
2416 :
2417 : ! 4. V^xc_µν(k=0) -> V^xc_µν(k_i) -> V^xc_nn(k_i)
2418 : CALL to_ikp_and_mo(V_xc_ikp_n, bs_env%fm_V_xc_Gamma(ispin), &
2419 90 : ikp, qs_env, bs_env, cfm_mos_ikp)
2420 :
2421 : ! 5. Σ^x_µν(k=0) -> Σ^x_µν(k_i) -> Σ^x_nn(k_i)
2422 : CALL to_ikp_and_mo(Sigma_x_ikp_n, fm_Sigma_x_Gamma(ispin), &
2423 90 : ikp, qs_env, bs_env, cfm_mos_ikp)
2424 :
2425 : ! 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|)
2426 1598 : DO j_t = 1, bs_env%num_time_freq_points
2427 : CALL to_ikp_and_mo(Sigma_c_ikp_n_time(:, j_t, 1), &
2428 : fm_Sigma_c_Gamma_time(j_t, 1, ispin), &
2429 1508 : ikp, qs_env, bs_env, cfm_mos_ikp)
2430 : CALL to_ikp_and_mo(Sigma_c_ikp_n_time(:, j_t, 2), &
2431 : fm_Sigma_c_Gamma_time(j_t, 2, ispin), &
2432 1598 : ikp, qs_env, bs_env, cfm_mos_ikp)
2433 : END DO
2434 :
2435 : ! 7. Σ^c_nn(k_i,iτ) -> Σ^c_nn(k_i,iω)
2436 90 : CALL time_to_freq(bs_env, Sigma_c_ikp_n_time, Sigma_c_ikp_n_freq, ispin)
2437 :
2438 : ! 8. Analytic continuation Σ^c_nn(k_i,iω) -> Σ^c_nn(k_i,ϵ) and
2439 : ! ϵ_nk_i^GW = ϵ_nk_i^DFT + Σ^c_nn(k_i,ϵ) + Σ^x_nn(k_i) - v^xc_nn(k_i)
2440 : CALL analyt_conti_and_print(bs_env, Sigma_c_ikp_n_freq, Sigma_x_ikp_n, V_xc_ikp_n, &
2441 168 : bs_env%eigenval_scf(:, ikp, ispin), ikp, ispin)
2442 :
2443 : END DO ! ikp_DOS
2444 :
2445 : END DO ! ispin
2446 :
2447 68 : CALL get_all_VBM_CBM_bandgaps(bs_env)
2448 :
2449 : ! Σ^x is releases here in case of G0W0
2450 68 : IF (bs_env%gw_flavour == G0W0) CALL cp_fm_release(fm_Sigma_x_Gamma)
2451 68 : CALL cp_fm_release(fm_Sigma_c_Gamma_time)
2452 68 : CALL cp_cfm_release(cfm_ks_ikp)
2453 68 : CALL cp_cfm_release(cfm_s_ikp)
2454 68 : CALL cp_cfm_release(cfm_mos_ikp)
2455 68 : CALL cp_cfm_release(cfm_work_ikp)
2456 68 : CALL cp_cfm_release(cfm_Sigma_x_ikp)
2457 :
2458 68 : CALL timestop(handle)
2459 :
2460 136 : END SUBROUTINE compute_QP_energies
2461 :
2462 : ! **************************************************************************************************
2463 : !> \brief ...
2464 : !> \param array_ikp_n ...
2465 : !> \param fm_Gamma ...
2466 : !> \param ikp ...
2467 : !> \param qs_env ...
2468 : !> \param bs_env ...
2469 : !> \param cfm_mos_ikp ...
2470 : ! **************************************************************************************************
2471 3196 : SUBROUTINE to_ikp_and_mo(array_ikp_n, fm_Gamma, ikp, qs_env, bs_env, cfm_mos_ikp)
2472 :
2473 : REAL(KIND=dp), DIMENSION(:) :: array_ikp_n
2474 : TYPE(cp_fm_type) :: fm_Gamma
2475 : INTEGER :: ikp
2476 : TYPE(qs_environment_type), POINTER :: qs_env
2477 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2478 : TYPE(cp_cfm_type) :: cfm_mos_ikp
2479 :
2480 : CHARACTER(LEN=*), PARAMETER :: routineN = 'to_ikp_and_mo'
2481 :
2482 : INTEGER :: handle
2483 : TYPE(cp_fm_type) :: fm_ikp_mo_re
2484 :
2485 3196 : CALL timeset(routineN, handle)
2486 :
2487 3196 : CALL cp_fm_create(fm_ikp_mo_re, fm_Gamma%matrix_struct)
2488 :
2489 3196 : CALL fm_Gamma_ao_to_cfm_ikp_mo(fm_Gamma, fm_ikp_mo_re, ikp, qs_env, bs_env, cfm_mos_ikp)
2490 :
2491 3196 : CALL cp_fm_get_diag(fm_ikp_mo_re, array_ikp_n)
2492 :
2493 3196 : CALL cp_fm_release(fm_ikp_mo_re)
2494 :
2495 3196 : CALL timestop(handle)
2496 :
2497 3196 : END SUBROUTINE to_ikp_and_mo
2498 :
2499 : ! **************************************************************************************************
2500 : !> \brief ...
2501 : !> \param fm_Gamma ...
2502 : !> \param fm_ikp_mo_re ...
2503 : !> \param ikp ...
2504 : !> \param qs_env ...
2505 : !> \param bs_env ...
2506 : !> \param cfm_mos_ikp ...
2507 : ! **************************************************************************************************
2508 9588 : SUBROUTINE fm_Gamma_ao_to_cfm_ikp_mo(fm_Gamma, fm_ikp_mo_re, ikp, qs_env, bs_env, cfm_mos_ikp)
2509 : TYPE(cp_fm_type) :: fm_Gamma, fm_ikp_mo_re
2510 : INTEGER :: ikp
2511 : TYPE(qs_environment_type), POINTER :: qs_env
2512 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2513 : TYPE(cp_cfm_type) :: cfm_mos_ikp
2514 :
2515 : CHARACTER(LEN=*), PARAMETER :: routineN = 'fm_Gamma_ao_to_cfm_ikp_mo'
2516 :
2517 : INTEGER :: handle
2518 : TYPE(cp_cfm_type) :: cfm_ikp_ao, cfm_ikp_mo
2519 :
2520 3196 : CALL timeset(routineN, handle)
2521 :
2522 3196 : CALL cp_cfm_create(cfm_ikp_ao, fm_Gamma%matrix_struct)
2523 3196 : CALL cp_cfm_create(cfm_ikp_mo, fm_Gamma%matrix_struct)
2524 :
2525 : ! get cfm_µν(k_i) from fm_µν(k=0)
2526 3196 : CALL cfm_ikp_from_fm_Gamma(cfm_ikp_ao, fm_Gamma, ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2527 :
2528 3196 : CALL cfm_contract_ABA(cfm_mos_ikp, cfm_ikp_ao, cfm_ikp_mo)
2529 :
2530 3196 : CALL cp_cfm_to_fm(cfm_ikp_mo, fm_ikp_mo_re)
2531 :
2532 3196 : CALL cp_cfm_release(cfm_ikp_mo)
2533 3196 : CALL cp_cfm_release(cfm_ikp_ao)
2534 :
2535 3196 : CALL timestop(handle)
2536 :
2537 3196 : END SUBROUTINE fm_Gamma_ao_to_cfm_ikp_mo
2538 :
2539 : ! **************************************************************************************************
2540 : !> \brief Computes bounds (AO or RI) for given atom intervals atoms_1 and atoms_2 from indices_min
2541 : !> and indices_max and returns them in bounds_out.
2542 : !> In case, atoms_3 and indices_3 are given, the bounds are computed as the intersection
2543 : !> \param bounds_out Bounds to be computed
2544 : !> \param atoms_1 First atom interval
2545 : !> \param atoms_2 Second atom interval
2546 : !> \param indices_min Minimum indices for each atom pair (typically from bs_env,
2547 : !> computed in get_i_j_atom_ranges in gw_utils.F, e.g. bs_env%min_RI_idx_from_AO_AO_atom)
2548 : !> \param indices_max Maximum indices for each atom pair (typically from bs_env,
2549 : !> computed in get_i_j_atom_ranges in gw_utils.F)
2550 : !> \param atoms_3 (Optional) Third atom interval for intersection
2551 : !> \param indices_3_start (Optional) Indices for third atom interval for intersection
2552 : !> \param indices_3_end (Optional) Indices for third atom interval for intersection
2553 : ! **************************************************************************************************
2554 27178 : SUBROUTINE get_bounds_from_atoms(bounds_out, atoms_1, atoms_2, indices_min, indices_max, &
2555 27178 : atoms_3, indices_3_start, indices_3_end)
2556 :
2557 : INTEGER, DIMENSION(2), INTENT(OUT) :: bounds_out
2558 : INTEGER, DIMENSION(2), INTENT(IN) :: atoms_1, atoms_2
2559 : INTEGER, DIMENSION(:, :) :: indices_min, indices_max
2560 : INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: atoms_3
2561 : INTEGER, DIMENSION(:), OPTIONAL :: indices_3_start, indices_3_end
2562 :
2563 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_bounds_from_atoms'
2564 :
2565 : INTEGER :: handle, i_at, j_at
2566 :
2567 27178 : CALL timeset(routineN, handle)
2568 27178 : bounds_out(1) = HUGE(0)
2569 27178 : bounds_out(2) = -1
2570 : !Loop over all atoms in the two intervals and find min/max indices
2571 82070 : DO i_at = atoms_1(1), atoms_1(2)
2572 193462 : DO j_at = atoms_2(1), atoms_2(2)
2573 111392 : bounds_out(1) = MIN(bounds_out(1), indices_min(i_at, j_at))
2574 166284 : bounds_out(2) = MAX(bounds_out(2), indices_max(i_at, j_at))
2575 : END DO
2576 : END DO
2577 :
2578 27178 : IF (PRESENT(atoms_3) .AND. PRESENT(indices_3_start) .AND. PRESENT(indices_3_end)) THEN
2579 12956 : bounds_out(1) = MAX(bounds_out(1), indices_3_start(atoms_3(1)))
2580 12956 : bounds_out(2) = MIN(bounds_out(2), indices_3_end(atoms_3(2)))
2581 : END IF
2582 :
2583 27178 : CALL timestop(handle)
2584 :
2585 27178 : END SUBROUTINE get_bounds_from_atoms
2586 :
2587 : END MODULE gw_tensor_large_cell_Gamma
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