Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Routines from paper [Graml2024]
10 : !> \author Jan Wilhelm
11 : !> \date 07.2023
12 : ! **************************************************************************************************
13 : MODULE gw_large_cell_gamma
14 : USE atomic_kind_types, ONLY: atomic_kind_type
15 : USE cell_types, ONLY: cell_type,&
16 : get_cell,&
17 : pbc
18 : USE constants_operator, ONLY: operator_coulomb
19 : USE cp_cfm_basic_linalg, ONLY: cp_cfm_cholesky_decompose,&
20 : cp_cfm_cholesky_invert
21 : USE cp_cfm_diag, ONLY: cp_cfm_geeig
22 : USE cp_cfm_types, ONLY: cp_cfm_create,&
23 : cp_cfm_get_info,&
24 : cp_cfm_release,&
25 : cp_cfm_to_cfm,&
26 : cp_cfm_to_fm,&
27 : cp_cfm_type,&
28 : cp_fm_to_cfm
29 : USE cp_dbcsr_api, ONLY: &
30 : dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_block_p, &
31 : dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
32 : dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_release, &
33 : dbcsr_reserve_all_blocks, dbcsr_set, dbcsr_type
34 : USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
35 : copy_fm_to_dbcsr,&
36 : dbcsr_deallocate_matrix_set
37 : USE cp_files, ONLY: close_file,&
38 : open_file
39 : USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
40 : USE cp_fm_diag, ONLY: cp_fm_power
41 : USE cp_fm_types, ONLY: &
42 : cp_fm_create, cp_fm_get_diag, cp_fm_get_info, cp_fm_read_unformatted, cp_fm_release, &
43 : cp_fm_set_all, cp_fm_to_fm, cp_fm_type, cp_fm_write_unformatted
44 : USE cp_log_handling, ONLY: cp_get_default_logger,&
45 : cp_logger_type
46 : USE cp_output_handling, ONLY: cp_p_file,&
47 : cp_print_key_should_output,&
48 : cp_print_key_unit_nr
49 : USE dbt_api, ONLY: dbt_clear,&
50 : dbt_contract,&
51 : dbt_copy,&
52 : dbt_create,&
53 : dbt_destroy,&
54 : dbt_type
55 : USE gw_communication, ONLY: fm_to_local_tensor,&
56 : local_dbt_to_global_mat
57 : USE gw_utils, ONLY: analyt_conti_and_print,&
58 : de_init_bs_env,&
59 : time_to_freq
60 : USE input_constants, ONLY: rtp_method_bse
61 : USE input_section_types, ONLY: section_vals_type
62 : USE kinds, ONLY: default_string_length,&
63 : dp,&
64 : int_8
65 : USE kpoint_coulomb_2c, ONLY: build_2c_coulomb_matrix_kp
66 : USE kpoint_types, ONLY: kpoint_type
67 : USE machine, ONLY: m_walltime
68 : USE mathconstants, ONLY: twopi,&
69 : z_one,&
70 : z_zero
71 : USE message_passing, ONLY: mp_file_delete
72 : USE mp2_ri_2c, ONLY: RI_2c_integral_mat
73 : USE parallel_gemm_api, ONLY: parallel_gemm
74 : USE particle_types, ONLY: particle_type
75 : USE post_scf_bandstructure_types, ONLY: post_scf_bandstructure_type
76 : USE post_scf_bandstructure_utils, ONLY: MIC_contribution_from_ikp,&
77 : cfm_ikp_from_fm_Gamma,&
78 : get_all_VBM_CBM_bandgaps
79 : USE qs_environment_types, ONLY: get_qs_env,&
80 : qs_environment_type
81 : USE qs_kind_types, ONLY: qs_kind_type
82 : USE qs_tensors, ONLY: build_3c_integrals
83 : USE rpa_gw_kpoints_util, ONLY: cp_cfm_power,&
84 : cp_cfm_upper_to_full
85 : #include "./base/base_uses.f90"
86 :
87 : IMPLICIT NONE
88 :
89 : PRIVATE
90 :
91 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_large_cell_gamma'
92 :
93 : PUBLIC :: gw_calc_large_cell_Gamma, &
94 : compute_3c_integrals
95 :
96 : CONTAINS
97 :
98 : ! **************************************************************************************************
99 : !> \brief Perform GW band structure calculation
100 : !> \param qs_env ...
101 : !> \param bs_env ...
102 : !> \par History
103 : !> * 07.2023 created [Jan Wilhelm]
104 : ! **************************************************************************************************
105 28 : SUBROUTINE gw_calc_large_cell_Gamma(qs_env, bs_env)
106 : TYPE(qs_environment_type), POINTER :: qs_env
107 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
108 :
109 : CHARACTER(LEN=*), PARAMETER :: routineN = 'gw_calc_large_cell_Gamma'
110 :
111 : INTEGER :: handle
112 28 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma, fm_W_MIC_time
113 28 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time
114 :
115 28 : CALL timeset(routineN, handle)
116 :
117 : ! 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)
118 : ! 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)
119 : ! 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|)]
120 28 : CALL get_mat_chi_Gamma_tau(bs_env, qs_env, bs_env%mat_chi_Gamma_tau)
121 :
122 : ! 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
123 28 : CALL get_W_MIC(bs_env, qs_env, bs_env%mat_chi_Gamma_tau, fm_W_MIC_time)
124 :
125 : ! 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>
126 : ! Σ^x_λσ(k=0) = sum_νQ [sum_P (νσ|P) V^trunc_PQ] [sum_µ (λµ|Q) D_µν)]
127 28 : CALL get_Sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
128 :
129 : ! 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
130 : ! 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
131 28 : CALL get_Sigma_c(bs_env, qs_env, fm_W_MIC_time, fm_Sigma_c_Gamma_time)
132 :
133 : ! 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)
134 28 : CALL compute_QP_energies(bs_env, qs_env, fm_Sigma_x_Gamma, fm_Sigma_c_Gamma_time)
135 :
136 28 : CALL de_init_bs_env(bs_env)
137 :
138 28 : CALL timestop(handle)
139 :
140 28 : END SUBROUTINE gw_calc_large_cell_Gamma
141 :
142 : ! **************************************************************************************************
143 : !> \brief ...
144 : !> \param bs_env ...
145 : !> \param qs_env ...
146 : !> \param mat_chi_Gamma_tau ...
147 : ! **************************************************************************************************
148 28 : SUBROUTINE get_mat_chi_Gamma_tau(bs_env, qs_env, mat_chi_Gamma_tau)
149 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
150 : TYPE(qs_environment_type), POINTER :: qs_env
151 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
152 :
153 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_mat_chi_Gamma_tau'
154 :
155 : INTEGER :: handle, i_intval_idx, i_t, inner_loop_atoms_interval_index, ispin, j_intval_idx
156 : INTEGER, DIMENSION(2) :: i_atoms, IL_atoms, j_atoms
157 : LOGICAL :: dist_too_long_i, dist_too_long_j
158 : REAL(KIND=dp) :: t1, tau
159 700 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, &
160 476 : t_3c_for_Gvir, t_3c_x_Gocc, &
161 476 : t_3c_x_Gocc_2, t_3c_x_Gvir, &
162 252 : t_3c_x_Gvir_2
163 :
164 28 : CALL timeset(routineN, handle)
165 :
166 412 : DO i_t = 1, bs_env%num_time_freq_points
167 :
168 384 : t1 = m_walltime()
169 :
170 384 : IF (bs_env%read_chi(i_t)) THEN
171 :
172 0 : CALL fm_read(bs_env%fm_RI_RI, bs_env, bs_env%chi_name, i_t)
173 :
174 : CALL copy_fm_to_dbcsr(bs_env%fm_RI_RI, mat_chi_Gamma_tau(i_t)%matrix, &
175 0 : keep_sparsity=.FALSE.)
176 :
177 0 : IF (bs_env%unit_nr > 0) THEN
178 : WRITE (bs_env%unit_nr, '(T2,A,I5,A,I3,A,F7.1,A)') &
179 0 : 'Read χ(iτ,k=0) from file for time point ', i_t, ' /', &
180 0 : bs_env%num_time_freq_points, &
181 0 : ', Execution time', m_walltime() - t1, ' s'
182 : END IF
183 :
184 : CYCLE
185 :
186 : END IF
187 :
188 384 : IF (.NOT. bs_env%calc_chi(i_t)) CYCLE
189 :
190 : CALL create_tensors_chi(t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, t_3c_for_Gvir, &
191 204 : t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2, bs_env)
192 :
193 : ! 1. compute G^occ and G^vir
194 : ! Background: G^σ(iτ) = G^occ,σ(iτ) * Θ(-τ) + G^vir,σ(iτ) * Θ(τ), σ ∈ {↑,↓}
195 : ! 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)
196 : ! 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)
197 204 : tau = bs_env%imag_time_points(i_t)
198 :
199 428 : DO ispin = 1, bs_env%n_spin
200 224 : CALL G_occ_vir(bs_env, tau, bs_env%fm_Gocc, ispin, occ=.TRUE., vir=.FALSE.)
201 224 : CALL G_occ_vir(bs_env, tau, bs_env%fm_Gvir, ispin, occ=.FALSE., vir=.TRUE.)
202 :
203 : CALL fm_to_local_tensor(bs_env%fm_Gocc, bs_env%mat_ao_ao%matrix, &
204 : bs_env%mat_ao_ao_tensor%matrix, t_2c_Gocc, bs_env, &
205 224 : bs_env%atoms_j_t_group)
206 : CALL fm_to_local_tensor(bs_env%fm_Gvir, bs_env%mat_ao_ao%matrix, &
207 : bs_env%mat_ao_ao_tensor%matrix, t_2c_Gvir, bs_env, &
208 224 : bs_env%atoms_i_t_group)
209 :
210 : ! every group has its own range of i_atoms and j_atoms; only deal with a
211 : ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
212 652 : DO i_intval_idx = 1, bs_env%n_intervals_i
213 672 : DO j_intval_idx = 1, bs_env%n_intervals_j
214 672 : i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
215 672 : j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
216 :
217 448 : DO inner_loop_atoms_interval_index = 1, bs_env%n_intervals_inner_loop_atoms
218 :
219 672 : IL_atoms = bs_env%inner_loop_atom_intervals(1:2, inner_loop_atoms_interval_index)
220 :
221 224 : CALL check_dist(i_atoms, IL_atoms, qs_env, bs_env, dist_too_long_i)
222 224 : CALL check_dist(j_atoms, IL_atoms, qs_env, bs_env, dist_too_long_j)
223 224 : IF (dist_too_long_i .OR. dist_too_long_j) CYCLE
224 :
225 : ! 2. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
226 224 : CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_Gocc, i_atoms, IL_atoms)
227 :
228 : ! 3. tensor operation M_λνP(iτ) = sum_µ (µν|P) G^occ_µλ(i|τ|,k=0)
229 : CALL G_times_3c(t_3c_for_Gocc, t_2c_Gocc, t_3c_x_Gocc, bs_env, &
230 224 : j_atoms, i_atoms, IL_atoms)
231 :
232 : ! 4. compute 3-center integrals (σλ|Q) ("|": truncated Coulomb operator)
233 224 : CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_Gvir, j_atoms, IL_atoms)
234 :
235 : ! 5. tensor operation N_νλQ(iτ) = sum_σ (σλ|Q) G^vir_σν(i|τ|,k=0)
236 : CALL G_times_3c(t_3c_for_Gvir, t_2c_Gvir, t_3c_x_Gvir, bs_env, &
237 448 : i_atoms, j_atoms, IL_atoms)
238 :
239 : END DO ! IL_atoms
240 :
241 : ! 6. reorder tensors
242 224 : CALL dbt_copy(t_3c_x_Gocc, t_3c_x_Gocc_2, move_data=.TRUE., order=[1, 3, 2])
243 224 : CALL dbt_copy(t_3c_x_Gvir, t_3c_x_Gvir_2, move_data=.TRUE.)
244 :
245 : ! 7. tensor operation χ_PQ(iτ,k=0) = sum_λν M_λνP(iτ) N_νλQ(iτ),
246 : CALL dbt_contract(alpha=bs_env%spin_degeneracy, &
247 : tensor_1=t_3c_x_Gocc_2, tensor_2=t_3c_x_Gvir_2, &
248 : beta=1.0_dp, tensor_3=bs_env%t_chi, &
249 : contract_1=[2, 3], notcontract_1=[1], map_1=[1], &
250 : contract_2=[2, 3], notcontract_2=[1], map_2=[2], &
251 448 : filter_eps=bs_env%eps_filter, move_data=.TRUE.)
252 :
253 : END DO ! j_atoms
254 : END DO ! i_atoms
255 : END DO ! ispin
256 :
257 : ! 8. communicate data of χ_PQ(iτ,k=0) in tensor bs_env%t_chi (which local in the
258 : ! subgroup) to the global dbcsr matrix mat_chi_Gamma_tau (which stores
259 : ! χ_PQ(iτ,k=0) for all time points)
260 : CALL local_dbt_to_global_mat(bs_env%t_chi, bs_env%mat_RI_RI_tensor%matrix, &
261 204 : mat_chi_Gamma_tau(i_t)%matrix, bs_env%para_env)
262 :
263 : CALL write_matrix(mat_chi_Gamma_tau(i_t)%matrix, i_t, bs_env%chi_name, &
264 204 : bs_env%fm_RI_RI, qs_env)
265 :
266 : CALL destroy_tensors_chi(t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, t_3c_for_Gvir, &
267 204 : t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2)
268 :
269 232 : IF (bs_env%unit_nr > 0) THEN
270 : WRITE (bs_env%unit_nr, '(T2,A,I13,A,I3,A,F7.1,A)') &
271 102 : 'Computed χ(iτ,k=0) for time point', i_t, ' /', bs_env%num_time_freq_points, &
272 204 : ', Execution time', m_walltime() - t1, ' s'
273 : END IF
274 :
275 : END DO ! i_t
276 :
277 28 : IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
278 :
279 28 : CALL timestop(handle)
280 :
281 28 : END SUBROUTINE get_mat_chi_Gamma_tau
282 :
283 : ! **************************************************************************************************
284 : !> \brief ...
285 : !> \param fm ...
286 : !> \param bs_env ...
287 : !> \param mat_name ...
288 : !> \param idx ...
289 : ! **************************************************************************************************
290 684 : SUBROUTINE fm_read(fm, bs_env, mat_name, idx)
291 : TYPE(cp_fm_type) :: fm
292 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
293 : CHARACTER(LEN=*) :: mat_name
294 : INTEGER :: idx
295 :
296 : CHARACTER(LEN=*), PARAMETER :: routineN = 'fm_read'
297 :
298 : CHARACTER(LEN=default_string_length) :: f_chi
299 : INTEGER :: handle, unit_nr
300 :
301 684 : CALL timeset(routineN, handle)
302 :
303 684 : unit_nr = -1
304 684 : IF (bs_env%para_env%is_source()) THEN
305 :
306 342 : IF (idx < 10) THEN
307 174 : WRITE (f_chi, '(3A,I1,A)') TRIM(bs_env%prefix), TRIM(mat_name), "_0", idx, ".matrix"
308 168 : ELSE IF (idx < 100) THEN
309 168 : WRITE (f_chi, '(3A,I2,A)') TRIM(bs_env%prefix), TRIM(mat_name), "_", idx, ".matrix"
310 : ELSE
311 0 : CPABORT('Please implement more than 99 time/frequency points.')
312 : END IF
313 :
314 : CALL open_file(file_name=TRIM(f_chi), file_action="READ", file_form="UNFORMATTED", &
315 342 : file_position="REWIND", file_status="OLD", unit_number=unit_nr)
316 :
317 : END IF
318 :
319 684 : CALL cp_fm_read_unformatted(fm, unit_nr)
320 :
321 684 : IF (bs_env%para_env%is_source()) CALL close_file(unit_number=unit_nr)
322 :
323 684 : CALL timestop(handle)
324 :
325 684 : END SUBROUTINE fm_read
326 :
327 : ! **************************************************************************************************
328 : !> \brief ...
329 : !> \param t_2c_Gocc ...
330 : !> \param t_2c_Gvir ...
331 : !> \param t_3c_for_Gocc ...
332 : !> \param t_3c_for_Gvir ...
333 : !> \param t_3c_x_Gocc ...
334 : !> \param t_3c_x_Gvir ...
335 : !> \param t_3c_x_Gocc_2 ...
336 : !> \param t_3c_x_Gvir_2 ...
337 : !> \param bs_env ...
338 : ! **************************************************************************************************
339 204 : SUBROUTINE create_tensors_chi(t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, t_3c_for_Gvir, &
340 : t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2, bs_env)
341 :
342 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, &
343 : t_3c_for_Gvir, t_3c_x_Gocc, &
344 : t_3c_x_Gvir, t_3c_x_Gocc_2, &
345 : t_3c_x_Gvir_2
346 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
347 :
348 : CHARACTER(LEN=*), PARAMETER :: routineN = 'create_tensors_chi'
349 :
350 : INTEGER :: handle
351 :
352 204 : CALL timeset(routineN, handle)
353 :
354 204 : CALL dbt_create(bs_env%t_G, t_2c_Gocc)
355 204 : CALL dbt_create(bs_env%t_G, t_2c_Gvir)
356 204 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_Gocc)
357 204 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_Gvir)
358 204 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_Gocc)
359 204 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_Gvir)
360 204 : CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_Gocc_2)
361 204 : CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_Gvir_2)
362 :
363 204 : CALL timestop(handle)
364 :
365 204 : END SUBROUTINE create_tensors_chi
366 :
367 : ! **************************************************************************************************
368 : !> \brief ...
369 : !> \param t_2c_Gocc ...
370 : !> \param t_2c_Gvir ...
371 : !> \param t_3c_for_Gocc ...
372 : !> \param t_3c_for_Gvir ...
373 : !> \param t_3c_x_Gocc ...
374 : !> \param t_3c_x_Gvir ...
375 : !> \param t_3c_x_Gocc_2 ...
376 : !> \param t_3c_x_Gvir_2 ...
377 : ! **************************************************************************************************
378 204 : SUBROUTINE destroy_tensors_chi(t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, t_3c_for_Gvir, &
379 : t_3c_x_Gocc, t_3c_x_Gvir, t_3c_x_Gocc_2, t_3c_x_Gvir_2)
380 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, t_3c_for_Gocc, &
381 : t_3c_for_Gvir, t_3c_x_Gocc, &
382 : t_3c_x_Gvir, t_3c_x_Gocc_2, &
383 : t_3c_x_Gvir_2
384 :
385 : CHARACTER(LEN=*), PARAMETER :: routineN = 'destroy_tensors_chi'
386 :
387 : INTEGER :: handle
388 :
389 204 : CALL timeset(routineN, handle)
390 :
391 204 : CALL dbt_destroy(t_2c_Gocc)
392 204 : CALL dbt_destroy(t_2c_Gvir)
393 204 : CALL dbt_destroy(t_3c_for_Gocc)
394 204 : CALL dbt_destroy(t_3c_for_Gvir)
395 204 : CALL dbt_destroy(t_3c_x_Gocc)
396 204 : CALL dbt_destroy(t_3c_x_Gvir)
397 204 : CALL dbt_destroy(t_3c_x_Gocc_2)
398 204 : CALL dbt_destroy(t_3c_x_Gvir_2)
399 :
400 204 : CALL timestop(handle)
401 :
402 204 : END SUBROUTINE destroy_tensors_chi
403 :
404 : ! **************************************************************************************************
405 : !> \brief ...
406 : !> \param matrix ...
407 : !> \param matrix_index ...
408 : !> \param matrix_name ...
409 : !> \param fm ...
410 : !> \param qs_env ...
411 : ! **************************************************************************************************
412 670 : SUBROUTINE write_matrix(matrix, matrix_index, matrix_name, fm, qs_env)
413 : TYPE(dbcsr_type) :: matrix
414 : INTEGER :: matrix_index
415 : CHARACTER(LEN=*) :: matrix_name
416 : TYPE(cp_fm_type), INTENT(IN), POINTER :: fm
417 : TYPE(qs_environment_type), POINTER :: qs_env
418 :
419 : CHARACTER(LEN=*), PARAMETER :: routineN = 'write_matrix'
420 :
421 : INTEGER :: handle
422 :
423 670 : CALL timeset(routineN, handle)
424 :
425 670 : CALL cp_fm_set_all(fm, 0.0_dp)
426 :
427 670 : CALL copy_dbcsr_to_fm(matrix, fm)
428 :
429 670 : CALL fm_write(fm, matrix_index, matrix_name, qs_env)
430 :
431 670 : CALL timestop(handle)
432 :
433 670 : END SUBROUTINE write_matrix
434 :
435 : ! **************************************************************************************************
436 : !> \brief ...
437 : !> \param fm ...
438 : !> \param matrix_index ...
439 : !> \param matrix_name ...
440 : !> \param qs_env ...
441 : ! **************************************************************************************************
442 880 : SUBROUTINE fm_write(fm, matrix_index, matrix_name, qs_env)
443 : TYPE(cp_fm_type) :: fm
444 : INTEGER :: matrix_index
445 : CHARACTER(LEN=*) :: matrix_name
446 : TYPE(qs_environment_type), POINTER :: qs_env
447 :
448 : CHARACTER(LEN=*), PARAMETER :: key = 'PROPERTIES%BANDSTRUCTURE%GW%PRINT%RESTART', &
449 : routineN = 'fm_write'
450 :
451 : CHARACTER(LEN=default_string_length) :: filename
452 : INTEGER :: handle, unit_nr
453 : TYPE(cp_logger_type), POINTER :: logger
454 : TYPE(section_vals_type), POINTER :: input
455 :
456 880 : CALL timeset(routineN, handle)
457 :
458 880 : CALL get_qs_env(qs_env, input=input)
459 :
460 880 : logger => cp_get_default_logger()
461 :
462 880 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, key), cp_p_file)) THEN
463 :
464 616 : IF (matrix_index < 10) THEN
465 304 : WRITE (filename, '(3A,I1)') "RESTART_", matrix_name, "_0", matrix_index
466 312 : ELSE IF (matrix_index < 100) THEN
467 312 : WRITE (filename, '(3A,I2)') "RESTART_", matrix_name, "_", matrix_index
468 : ELSE
469 0 : CPABORT('Please implement more than 99 time/frequency points.')
470 : END IF
471 :
472 : unit_nr = cp_print_key_unit_nr(logger, input, key, extension=".matrix", &
473 : file_form="UNFORMATTED", middle_name=TRIM(filename), &
474 616 : file_position="REWIND", file_action="WRITE")
475 :
476 616 : CALL cp_fm_write_unformatted(fm, unit_nr)
477 616 : IF (unit_nr > 0) THEN
478 308 : CALL close_file(unit_nr)
479 : END IF
480 : END IF
481 :
482 880 : CALL timestop(handle)
483 :
484 880 : END SUBROUTINE fm_write
485 :
486 : ! **************************************************************************************************
487 : !> \brief ...
488 : !> \param bs_env ...
489 : !> \param tau ...
490 : !> \param fm_G_Gamma ...
491 : !> \param ispin ...
492 : !> \param occ ...
493 : !> \param vir ...
494 : ! **************************************************************************************************
495 1828 : SUBROUTINE G_occ_vir(bs_env, tau, fm_G_Gamma, ispin, occ, vir)
496 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
497 : REAL(KIND=dp) :: tau
498 : TYPE(cp_fm_type) :: fm_G_Gamma
499 : INTEGER :: ispin
500 : LOGICAL :: occ, vir
501 :
502 : CHARACTER(LEN=*), PARAMETER :: routineN = 'G_occ_vir'
503 :
504 : INTEGER :: handle, homo, i_row_local, j_col, &
505 : j_col_local, n_mo, ncol_local, &
506 : nrow_local
507 914 : INTEGER, DIMENSION(:), POINTER :: col_indices
508 : REAL(KIND=dp) :: tau_E
509 :
510 914 : CALL timeset(routineN, handle)
511 :
512 914 : CPASSERT(occ .NEQV. vir)
513 :
514 : CALL cp_fm_get_info(matrix=bs_env%fm_work_mo(1), &
515 : nrow_local=nrow_local, &
516 : ncol_local=ncol_local, &
517 914 : col_indices=col_indices)
518 :
519 914 : n_mo = bs_env%n_ao
520 914 : homo = bs_env%n_occ(ispin)
521 :
522 914 : CALL cp_fm_to_fm(bs_env%fm_mo_coeff_Gamma(ispin), bs_env%fm_work_mo(1))
523 :
524 4026 : DO i_row_local = 1, nrow_local
525 44732 : DO j_col_local = 1, ncol_local
526 :
527 40706 : j_col = col_indices(j_col_local)
528 :
529 40706 : tau_E = ABS(tau*0.5_dp*(bs_env%eigenval_scf_Gamma(j_col, ispin) - bs_env%e_fermi(ispin)))
530 :
531 40706 : IF (tau_E < bs_env%stabilize_exp) THEN
532 : bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = &
533 39914 : bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local)*EXP(-tau_E)
534 : ELSE
535 792 : bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = 0.0_dp
536 : END IF
537 :
538 43818 : IF ((occ .AND. j_col > homo) .OR. (vir .AND. j_col <= homo)) THEN
539 20725 : bs_env%fm_work_mo(1)%local_data(i_row_local, j_col_local) = 0.0_dp
540 : END IF
541 :
542 : END DO
543 : END DO
544 :
545 : CALL parallel_gemm(transa="N", transb="T", m=n_mo, n=n_mo, k=n_mo, alpha=1.0_dp, &
546 : matrix_a=bs_env%fm_work_mo(1), matrix_b=bs_env%fm_work_mo(1), &
547 914 : beta=0.0_dp, matrix_c=fm_G_Gamma)
548 :
549 914 : CALL timestop(handle)
550 :
551 914 : END SUBROUTINE G_occ_vir
552 :
553 : ! **************************************************************************************************
554 : !> \brief ...
555 : !> \param qs_env ...
556 : !> \param bs_env ...
557 : !> \param t_3c ...
558 : !> \param atoms_AO_1 ...
559 : !> \param atoms_AO_2 ...
560 : !> \param atoms_RI ...
561 : ! **************************************************************************************************
562 1114 : SUBROUTINE compute_3c_integrals(qs_env, bs_env, t_3c, atoms_AO_1, atoms_AO_2, atoms_RI)
563 : TYPE(qs_environment_type), POINTER :: qs_env
564 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
565 : TYPE(dbt_type) :: t_3c
566 : INTEGER, DIMENSION(2), OPTIONAL :: atoms_AO_1, atoms_AO_2, atoms_RI
567 :
568 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_3c_integrals'
569 :
570 : INTEGER :: handle
571 : INTEGER, DIMENSION(2) :: my_atoms_AO_1, my_atoms_AO_2, my_atoms_RI
572 1114 : TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_array
573 :
574 1114 : CALL timeset(routineN, handle)
575 :
576 : ! free memory (not clear whether memory has been freed previously)
577 1114 : CALL dbt_clear(t_3c)
578 :
579 12254 : ALLOCATE (t_3c_array(1, 1))
580 1114 : CALL dbt_create(t_3c, t_3c_array(1, 1))
581 :
582 1114 : IF (PRESENT(atoms_AO_1)) THEN
583 : my_atoms_AO_1 = atoms_AO_1
584 : ELSE
585 1326 : my_atoms_AO_1 = [1, bs_env%n_atom]
586 : END IF
587 1114 : IF (PRESENT(atoms_AO_2)) THEN
588 : my_atoms_AO_2 = atoms_AO_2
589 : ELSE
590 708 : my_atoms_AO_2 = [1, bs_env%n_atom]
591 : END IF
592 1114 : IF (PRESENT(atoms_RI)) THEN
593 : my_atoms_RI = atoms_RI
594 : ELSE
595 1380 : my_atoms_RI = [1, bs_env%n_atom]
596 : END IF
597 :
598 : CALL build_3c_integrals(t_3c_array, &
599 : bs_env%eps_filter, &
600 : qs_env, &
601 : bs_env%nl_3c, &
602 : int_eps=bs_env%eps_filter, &
603 : basis_i=bs_env%basis_set_RI, &
604 : basis_j=bs_env%basis_set_AO, &
605 : basis_k=bs_env%basis_set_AO, &
606 : potential_parameter=bs_env%ri_metric, &
607 : bounds_i=atoms_RI, &
608 : bounds_j=atoms_AO_1, &
609 : bounds_k=atoms_AO_2, &
610 1114 : desymmetrize=.FALSE.)
611 :
612 1114 : CALL dbt_copy(t_3c_array(1, 1), t_3c, move_data=.TRUE.)
613 :
614 1114 : CALL dbt_destroy(t_3c_array(1, 1))
615 2228 : DEALLOCATE (t_3c_array)
616 :
617 1114 : CALL timestop(handle)
618 :
619 2228 : END SUBROUTINE compute_3c_integrals
620 :
621 : ! **************************************************************************************************
622 : !> \brief ...
623 : !> \param t_3c_for_G ...
624 : !> \param t_G ...
625 : !> \param t_M ...
626 : !> \param bs_env ...
627 : !> \param atoms_AO_1 ...
628 : !> \param atoms_AO_2 ...
629 : !> \param atoms_IL ...
630 : ! **************************************************************************************************
631 448 : SUBROUTINE G_times_3c(t_3c_for_G, t_G, t_M, bs_env, atoms_AO_1, atoms_AO_2, atoms_IL)
632 : TYPE(dbt_type) :: t_3c_for_G, t_G, t_M
633 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
634 : INTEGER, DIMENSION(2) :: atoms_AO_1, atoms_AO_2, atoms_IL
635 :
636 : CHARACTER(LEN=*), PARAMETER :: routineN = 'G_times_3c'
637 :
638 : INTEGER :: handle
639 : INTEGER, DIMENSION(2) :: bounds_IL, bounds_l
640 : INTEGER, DIMENSION(2, 2) :: bounds_k
641 :
642 448 : CALL timeset(routineN, handle)
643 :
644 : ! JW bounds_IL and bounds_k do not safe any operations, but maybe communication
645 : ! maybe remove "bounds_1=bounds_IL, &" and "bounds_2=bounds_k, &" later and
646 : ! check whether performance improves
647 :
648 : bounds_IL(1:2) = [bs_env%i_ao_start_from_atom(atoms_IL(1)), &
649 1344 : bs_env%i_ao_end_from_atom(atoms_IL(2))]
650 1344 : bounds_k(1:2, 1) = [1, bs_env%n_RI]
651 : bounds_k(1:2, 2) = [bs_env%i_ao_start_from_atom(atoms_AO_2(1)), &
652 1344 : bs_env%i_ao_end_from_atom(atoms_AO_2(2))]
653 : bounds_l(1:2) = [bs_env%i_ao_start_from_atom(atoms_AO_1(1)), &
654 1344 : bs_env%i_ao_end_from_atom(atoms_AO_1(2))]
655 :
656 : CALL dbt_contract(alpha=1.0_dp, &
657 : tensor_1=t_3c_for_G, &
658 : tensor_2=t_G, &
659 : beta=1.0_dp, &
660 : tensor_3=t_M, &
661 : contract_1=[3], notcontract_1=[1, 2], map_1=[1, 2], &
662 : contract_2=[2], notcontract_2=[1], map_2=[3], &
663 : bounds_1=bounds_IL, &
664 : bounds_2=bounds_k, &
665 : bounds_3=bounds_l, &
666 448 : filter_eps=bs_env%eps_filter)
667 :
668 448 : CALL dbt_clear(t_3c_for_G)
669 :
670 448 : CALL timestop(handle)
671 :
672 448 : END SUBROUTINE G_times_3c
673 :
674 : ! **************************************************************************************************
675 : !> \brief ...
676 : !> \param atoms_1 ...
677 : !> \param atoms_2 ...
678 : !> \param qs_env ...
679 : !> \param bs_env ...
680 : !> \param dist_too_long ...
681 : ! **************************************************************************************************
682 448 : SUBROUTINE check_dist(atoms_1, atoms_2, qs_env, bs_env, dist_too_long)
683 : INTEGER, DIMENSION(2) :: atoms_1, atoms_2
684 : TYPE(qs_environment_type), POINTER :: qs_env
685 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
686 : LOGICAL :: dist_too_long
687 :
688 : CHARACTER(LEN=*), PARAMETER :: routineN = 'check_dist'
689 :
690 : INTEGER :: atom_1, atom_2, handle
691 : REAL(dp) :: abs_rab, min_dist_AO_atoms
692 : REAL(KIND=dp), DIMENSION(3) :: rab
693 : TYPE(cell_type), POINTER :: cell
694 448 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
695 :
696 448 : CALL timeset(routineN, handle)
697 :
698 448 : CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
699 :
700 448 : min_dist_AO_atoms = 1.0E5_dp
701 1392 : DO atom_1 = atoms_1(1), atoms_1(2)
702 3424 : DO atom_2 = atoms_2(1), atoms_2(2)
703 :
704 2032 : rab = pbc(particle_set(atom_1)%r(1:3), particle_set(atom_2)%r(1:3), cell)
705 :
706 2032 : abs_rab = SQRT(rab(1)**2 + rab(2)**2 + rab(3)**2)
707 :
708 2976 : min_dist_AO_atoms = MIN(min_dist_AO_atoms, abs_rab)
709 :
710 : END DO
711 : END DO
712 :
713 448 : dist_too_long = (min_dist_AO_atoms > bs_env%max_dist_AO_atoms)
714 :
715 448 : CALL timestop(handle)
716 :
717 448 : END SUBROUTINE check_dist
718 :
719 : ! **************************************************************************************************
720 : !> \brief ...
721 : !> \param bs_env ...
722 : !> \param qs_env ...
723 : !> \param mat_chi_Gamma_tau ...
724 : !> \param fm_W_MIC_time ...
725 : ! **************************************************************************************************
726 28 : SUBROUTINE get_W_MIC(bs_env, qs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
727 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
728 : TYPE(qs_environment_type), POINTER :: qs_env
729 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
730 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
731 :
732 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_W_MIC'
733 :
734 : INTEGER :: handle
735 :
736 28 : CALL timeset(routineN, handle)
737 :
738 28 : IF (bs_env%all_W_exist) THEN
739 12 : CALL read_W_MIC_time(bs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
740 : ELSE
741 16 : CALL compute_W_MIC(bs_env, qs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
742 : END IF
743 :
744 28 : CALL timestop(handle)
745 :
746 28 : END SUBROUTINE get_W_MIC
747 :
748 : ! **************************************************************************************************
749 : !> \brief ...
750 : !> \param bs_env ...
751 : !> \param qs_env ...
752 : !> \param fm_V_kp ...
753 : !> \param ikp_batch ...
754 : ! **************************************************************************************************
755 76 : SUBROUTINE compute_V_k_by_lattice_sum(bs_env, qs_env, fm_V_kp, ikp_batch)
756 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
757 : TYPE(qs_environment_type), POINTER :: qs_env
758 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_V_kp
759 : INTEGER :: ikp_batch
760 :
761 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_V_k_by_lattice_sum'
762 :
763 : INTEGER :: handle, ikp, ikp_end, ikp_start, &
764 : nkp_chi_eps_W_batch, re_im
765 76 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
766 : TYPE(cell_type), POINTER :: cell
767 76 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_V_kp
768 76 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
769 76 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
770 :
771 76 : CALL timeset(routineN, handle)
772 :
773 76 : nkp_chi_eps_W_batch = bs_env%nkp_chi_eps_W_batch
774 :
775 76 : ikp_start = (ikp_batch - 1)*bs_env%nkp_chi_eps_W_batch + 1
776 76 : ikp_end = MIN(ikp_batch*bs_env%nkp_chi_eps_W_batch, bs_env%kpoints_chi_eps_W%nkp)
777 :
778 76 : NULLIFY (mat_V_kp)
779 988 : ALLOCATE (mat_V_kp(ikp_start:ikp_end, 2))
780 :
781 342 : DO ikp = ikp_start, ikp_end
782 874 : DO re_im = 1, 2
783 532 : NULLIFY (mat_V_kp(ikp, re_im)%matrix)
784 532 : ALLOCATE (mat_V_kp(ikp, re_im)%matrix)
785 532 : CALL dbcsr_create(mat_V_kp(ikp, re_im)%matrix, template=bs_env%mat_RI_RI%matrix)
786 532 : CALL dbcsr_reserve_all_blocks(mat_V_kp(ikp, re_im)%matrix)
787 798 : CALL dbcsr_set(mat_V_kp(ikp, re_im)%matrix, 0.0_dp)
788 :
789 : END DO ! re_im
790 : END DO ! ikp
791 :
792 : CALL get_qs_env(qs_env=qs_env, &
793 : particle_set=particle_set, &
794 : cell=cell, &
795 : qs_kind_set=qs_kind_set, &
796 76 : atomic_kind_set=atomic_kind_set)
797 :
798 76 : IF (ikp_end .LE. bs_env%nkp_chi_eps_W_orig) THEN
799 :
800 : ! 1. 2c Coulomb integrals for the first "original" k-point grid
801 104 : bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_orig
802 :
803 50 : ELSE IF (ikp_start > bs_env%nkp_chi_eps_W_orig .AND. &
804 : ikp_end .LE. bs_env%nkp_chi_eps_W_orig_plus_extra) THEN
805 :
806 : ! 2. 2c Coulomb integrals for the second "extrapolation" k-point grid
807 200 : bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_extra
808 :
809 : ELSE
810 :
811 0 : CPABORT("Error with k-point parallelization.")
812 :
813 : END IF
814 :
815 : CALL build_2c_coulomb_matrix_kp(mat_V_kp, &
816 : bs_env%kpoints_chi_eps_W, &
817 : basis_type="RI_AUX", &
818 : cell=cell, &
819 : particle_set=particle_set, &
820 : qs_kind_set=qs_kind_set, &
821 : atomic_kind_set=atomic_kind_set, &
822 : size_lattice_sum=bs_env%size_lattice_sum_V, &
823 : operator_type=operator_coulomb, &
824 : ikp_start=ikp_start, &
825 76 : ikp_end=ikp_end)
826 :
827 304 : bs_env%kpoints_chi_eps_W%nkp_grid = bs_env%nkp_grid_chi_eps_W_orig
828 :
829 988 : ALLOCATE (fm_V_kp(ikp_start:ikp_end, 2))
830 342 : DO ikp = ikp_start, ikp_end
831 874 : DO re_im = 1, 2
832 532 : CALL cp_fm_create(fm_V_kp(ikp, re_im), bs_env%fm_RI_RI%matrix_struct)
833 532 : CALL copy_dbcsr_to_fm(mat_V_kp(ikp, re_im)%matrix, fm_V_kp(ikp, re_im))
834 798 : CALL dbcsr_deallocate_matrix(mat_V_kp(ikp, re_im)%matrix)
835 : END DO
836 : END DO
837 76 : DEALLOCATE (mat_V_kp)
838 :
839 76 : CALL timestop(handle)
840 :
841 76 : END SUBROUTINE compute_V_k_by_lattice_sum
842 :
843 : ! **************************************************************************************************
844 : !> \brief ...
845 : !> \param bs_env ...
846 : !> \param qs_env ...
847 : !> \param fm_V_kp ...
848 : !> \param cfm_V_sqrt_ikp ...
849 : !> \param cfm_M_inv_V_sqrt_ikp ...
850 : !> \param ikp ...
851 : ! **************************************************************************************************
852 266 : SUBROUTINE compute_MinvVsqrt_Vsqrt(bs_env, qs_env, fm_V_kp, cfm_V_sqrt_ikp, &
853 : cfm_M_inv_V_sqrt_ikp, ikp)
854 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
855 : TYPE(qs_environment_type), POINTER :: qs_env
856 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_V_kp
857 : TYPE(cp_cfm_type) :: cfm_V_sqrt_ikp, cfm_M_inv_V_sqrt_ikp
858 : INTEGER :: ikp
859 :
860 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_MinvVsqrt_Vsqrt'
861 :
862 : INTEGER :: handle, info, n_RI
863 : TYPE(cp_cfm_type) :: cfm_M_inv_ikp, cfm_work
864 266 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_M_ikp
865 :
866 266 : CALL timeset(routineN, handle)
867 :
868 266 : n_RI = bs_env%n_RI
869 :
870 : ! get here M(k) and write it to fm_M_ikp
871 : CALL RI_2c_integral_mat(qs_env, fm_M_ikp, fm_V_kp(ikp, 1), &
872 : n_RI, bs_env%ri_metric, do_kpoints=.TRUE., &
873 : kpoints=bs_env%kpoints_chi_eps_W, &
874 : regularization_RI=bs_env%regularization_RI, ikp_ext=ikp, &
875 266 : do_build_cell_index=(ikp == 1))
876 :
877 266 : IF (ikp == 1) THEN
878 16 : CALL cp_cfm_create(cfm_V_sqrt_ikp, fm_V_kp(ikp, 1)%matrix_struct)
879 16 : CALL cp_cfm_create(cfm_M_inv_V_sqrt_ikp, fm_V_kp(ikp, 1)%matrix_struct)
880 : END IF
881 266 : CALL cp_cfm_create(cfm_M_inv_ikp, fm_V_kp(ikp, 1)%matrix_struct)
882 :
883 266 : CALL cp_fm_to_cfm(fm_M_ikp(1, 1), fm_M_ikp(1, 2), cfm_M_inv_ikp)
884 266 : CALL cp_fm_to_cfm(fm_V_kp(ikp, 1), fm_V_kp(ikp, 2), cfm_V_sqrt_ikp)
885 :
886 266 : CALL cp_fm_release(fm_M_ikp)
887 :
888 266 : CALL cp_cfm_create(cfm_work, fm_V_kp(ikp, 1)%matrix_struct)
889 :
890 : ! M(k) -> M^-1(k)
891 266 : CALL cp_cfm_to_cfm(cfm_M_inv_ikp, cfm_work)
892 266 : CALL cp_cfm_cholesky_decompose(matrix=cfm_M_inv_ikp, n=n_RI, info_out=info)
893 266 : IF (info == 0) THEN
894 : ! successful Cholesky decomposition
895 266 : CALL cp_cfm_cholesky_invert(cfm_M_inv_ikp)
896 : ! symmetrize the result
897 266 : CALL cp_cfm_upper_to_full(cfm_M_inv_ikp)
898 : ELSE
899 : ! Cholesky decomposition not successful: use expensive diagonalization
900 0 : CALL cp_cfm_power(cfm_work, threshold=bs_env%eps_eigval_mat_RI, exponent=-1.0_dp)
901 0 : CALL cp_cfm_to_cfm(cfm_work, cfm_M_inv_ikp)
902 : END IF
903 :
904 : ! V(k) -> L(k) with L^H(k)*L(k) = V(k) [L(k) can be just considered to be V^0.5(k)]
905 266 : CALL cp_cfm_to_cfm(cfm_V_sqrt_ikp, cfm_work)
906 266 : CALL cp_cfm_cholesky_decompose(matrix=cfm_V_sqrt_ikp, n=n_RI, info_out=info)
907 266 : IF (info == 0) THEN
908 : ! successful Cholesky decomposition
909 266 : CALL clean_lower_part(cfm_V_sqrt_ikp)
910 : ELSE
911 : ! Cholesky decomposition not successful: use expensive diagonalization
912 0 : CALL cp_cfm_power(cfm_work, threshold=0.0_dp, exponent=0.5_dp)
913 0 : CALL cp_cfm_to_cfm(cfm_work, cfm_V_sqrt_ikp)
914 : END IF
915 266 : CALL cp_cfm_release(cfm_work)
916 :
917 : ! get M^-1(k)*V^0.5(k)
918 : CALL parallel_gemm("N", "C", n_RI, n_RI, n_RI, z_one, cfm_M_inv_ikp, cfm_V_sqrt_ikp, &
919 266 : z_zero, cfm_M_inv_V_sqrt_ikp)
920 :
921 266 : CALL cp_cfm_release(cfm_M_inv_ikp)
922 :
923 266 : CALL timestop(handle)
924 :
925 532 : END SUBROUTINE compute_MinvVsqrt_Vsqrt
926 :
927 : ! **************************************************************************************************
928 : !> \brief ...
929 : !> \param bs_env ...
930 : !> \param mat_chi_Gamma_tau ...
931 : !> \param fm_W_MIC_time ...
932 : ! **************************************************************************************************
933 12 : SUBROUTINE read_W_MIC_time(bs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
934 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
935 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
936 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
937 :
938 : CHARACTER(LEN=*), PARAMETER :: routineN = 'read_W_MIC_time'
939 :
940 : INTEGER :: handle, i_t
941 : REAL(KIND=dp) :: t1
942 :
943 12 : CALL timeset(routineN, handle)
944 :
945 12 : CALL dbcsr_deallocate_matrix_set(mat_chi_Gamma_tau)
946 12 : CALL create_fm_W_MIC_time(bs_env, fm_W_MIC_time)
947 :
948 192 : DO i_t = 1, bs_env%num_time_freq_points
949 :
950 180 : t1 = m_walltime()
951 :
952 180 : CALL fm_read(fm_W_MIC_time(i_t), bs_env, bs_env%W_time_name, i_t)
953 :
954 192 : IF (bs_env%unit_nr > 0) THEN
955 : WRITE (bs_env%unit_nr, '(T2,A,I5,A,I3,A,F7.1,A)') &
956 90 : 'Read W^MIC(iτ) from file for time point ', i_t, ' /', bs_env%num_time_freq_points, &
957 180 : ', Execution time', m_walltime() - t1, ' s'
958 : END IF
959 :
960 : END DO
961 :
962 12 : IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
963 :
964 : ! Marek : Reading of the W(w=0) potential for RTP
965 : ! TODO : is the condition bs_env%all_W_exist sufficient for reading?
966 12 : IF (bs_env%rtp_method == rtp_method_bse) THEN
967 6 : CALL cp_fm_create(bs_env%fm_W_MIC_freq_zero, bs_env%fm_W_MIC_freq%matrix_struct)
968 6 : t1 = m_walltime()
969 6 : CALL fm_read(bs_env%fm_W_MIC_freq_zero, bs_env, "W_freq_rtp", 0)
970 6 : IF (bs_env%unit_nr > 0) THEN
971 : WRITE (bs_env%unit_nr, '(T2,A,I5,A,I3,A,F7.1,A)') &
972 3 : 'Read W^MIC(w=0) from file for frequency point ', 1, ' /', 1, &
973 6 : ', Execution time', m_walltime() - t1, ' s'
974 : END IF
975 : END IF
976 :
977 12 : CALL timestop(handle)
978 :
979 12 : END SUBROUTINE read_W_MIC_time
980 :
981 : ! **************************************************************************************************
982 : !> \brief ...
983 : !> \param bs_env ...
984 : !> \param qs_env ...
985 : !> \param mat_chi_Gamma_tau ...
986 : !> \param fm_W_MIC_time ...
987 : ! **************************************************************************************************
988 16 : SUBROUTINE compute_W_MIC(bs_env, qs_env, mat_chi_Gamma_tau, fm_W_MIC_time)
989 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
990 : TYPE(qs_environment_type), POINTER :: qs_env
991 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
992 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
993 :
994 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_W_MIC'
995 :
996 : INTEGER :: handle, i_t, ikp, ikp_batch, &
997 : ikp_in_batch, j_w
998 : REAL(KIND=dp) :: t1
999 : TYPE(cp_cfm_type) :: cfm_M_inv_V_sqrt_ikp, cfm_V_sqrt_ikp
1000 16 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_V_kp
1001 :
1002 16 : CALL timeset(routineN, handle)
1003 :
1004 16 : CALL create_fm_W_MIC_time(bs_env, fm_W_MIC_time)
1005 :
1006 92 : DO ikp_batch = 1, bs_env%num_chi_eps_W_batches
1007 :
1008 76 : t1 = m_walltime()
1009 :
1010 : ! Compute V_PQ(k) = sum_R e^(ikR) <phi_P, cell 0 | 1/r | phi_Q, cell R>
1011 76 : CALL compute_V_k_by_lattice_sum(bs_env, qs_env, fm_V_kp, ikp_batch)
1012 :
1013 380 : DO ikp_in_batch = 1, bs_env%nkp_chi_eps_W_batch
1014 :
1015 304 : ikp = (ikp_batch - 1)*bs_env%nkp_chi_eps_W_batch + ikp_in_batch
1016 :
1017 304 : IF (ikp > bs_env%nkp_chi_eps_W_orig_plus_extra) CYCLE
1018 :
1019 : CALL compute_MinvVsqrt_Vsqrt(bs_env, qs_env, fm_V_kp, &
1020 266 : cfm_V_sqrt_ikp, cfm_M_inv_V_sqrt_ikp, ikp)
1021 :
1022 266 : CALL bs_env%para_env%sync()
1023 :
1024 2570 : DO j_w = 1, bs_env%num_time_freq_points
1025 :
1026 : ! check if we need this (ikp, ω_j) combination for approximate k-point extrapolation
1027 2304 : IF (bs_env%approx_kp_extrapol .AND. j_w > 1 .AND. &
1028 : ikp > bs_env%nkp_chi_eps_W_orig) CYCLE
1029 :
1030 : CALL compute_fm_W_MIC_freq_j(bs_env, qs_env, bs_env%fm_W_MIC_freq, j_w, ikp, &
1031 : mat_chi_Gamma_tau, cfm_M_inv_V_sqrt_ikp, &
1032 1980 : cfm_V_sqrt_ikp)
1033 :
1034 : ! Fourier trafo from W_PQ^MIC(iω_j) to W_PQ^MIC(iτ)
1035 2570 : CALL Fourier_transform_w_to_t(bs_env, fm_W_MIC_time, bs_env%fm_W_MIC_freq, j_w)
1036 :
1037 : END DO ! ω_j
1038 :
1039 266 : CALL cp_fm_release(fm_V_kp(ikp, 1))
1040 380 : CALL cp_fm_release(fm_V_kp(ikp, 2))
1041 :
1042 : END DO ! ikp_in_batch
1043 :
1044 76 : DEALLOCATE (fm_V_kp)
1045 :
1046 92 : IF (bs_env%unit_nr > 0) THEN
1047 : WRITE (bs_env%unit_nr, '(T2,A,I12,A,I3,A,F7.1,A)') &
1048 38 : 'Computed W(iτ,k) for k-point batch', &
1049 38 : ikp_batch, ' /', bs_env%num_chi_eps_W_batches, &
1050 76 : ', Execution time', m_walltime() - t1, ' s'
1051 : END IF
1052 :
1053 : END DO ! ikp_batch
1054 :
1055 16 : IF (bs_env%approx_kp_extrapol) THEN
1056 2 : CALL apply_extrapol_factor(bs_env, fm_W_MIC_time)
1057 : END IF
1058 :
1059 : ! M^-1(k=0)*W^MIC(iτ)*M^-1(k=0)
1060 16 : CALL multiply_fm_W_MIC_time_with_Minv_Gamma(bs_env, qs_env, fm_W_MIC_time)
1061 :
1062 220 : DO i_t = 1, bs_env%num_time_freq_points
1063 220 : CALL fm_write(fm_W_MIC_time(i_t), i_t, bs_env%W_time_name, qs_env)
1064 : END DO
1065 :
1066 16 : CALL cp_cfm_release(cfm_M_inv_V_sqrt_ikp)
1067 16 : CALL cp_cfm_release(cfm_V_sqrt_ikp)
1068 16 : CALL dbcsr_deallocate_matrix_set(mat_chi_Gamma_tau)
1069 :
1070 : ! Marek : Fourier transform W^MIC(itau) back to get it at a specific im.frequency point - iomega = 0
1071 : ! TODO : Should this be activeted here or somewhere else? Maybe directly in the main (gw) routine?
1072 : ! Create the matrix TODO: Add release statement in some well understood place - at destruction of bs_env?
1073 16 : IF (bs_env%rtp_method == rtp_method_bse) THEN
1074 6 : CALL cp_fm_create(bs_env%fm_W_MIC_freq_zero, bs_env%fm_W_MIC_freq%matrix_struct)
1075 : ! Set to zero
1076 6 : CALL cp_fm_set_all(bs_env%fm_W_MIC_freq_zero, 0.0_dp)
1077 : ! Sum over all times
1078 126 : DO i_t = 1, bs_env%num_time_freq_points
1079 : ! Add the relevant structure with correct weight
1080 : CALL cp_fm_scale_and_add(1.0_dp, bs_env%fm_W_MIC_freq_zero, &
1081 126 : bs_env%imag_time_weights_freq_zero(i_t), fm_W_MIC_time(i_t))
1082 : END DO
1083 : ! Done, save to file
1084 6 : CALL fm_write(bs_env%fm_W_MIC_freq_zero, 0, "W_freq_rtp", qs_env)
1085 : END IF
1086 :
1087 16 : IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1088 :
1089 16 : CALL timestop(handle)
1090 :
1091 32 : END SUBROUTINE compute_W_MIC
1092 :
1093 : ! **************************************************************************************************
1094 : !> \brief ...
1095 : !> \param bs_env ...
1096 : !> \param qs_env ...
1097 : !> \param fm_W_MIC_freq_j ...
1098 : !> \param j_w ...
1099 : !> \param ikp ...
1100 : !> \param mat_chi_Gamma_tau ...
1101 : !> \param cfm_M_inv_V_sqrt_ikp ...
1102 : !> \param cfm_V_sqrt_ikp ...
1103 : ! **************************************************************************************************
1104 1980 : SUBROUTINE compute_fm_W_MIC_freq_j(bs_env, qs_env, fm_W_MIC_freq_j, j_w, ikp, mat_chi_Gamma_tau, &
1105 : cfm_M_inv_V_sqrt_ikp, cfm_V_sqrt_ikp)
1106 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1107 : TYPE(qs_environment_type), POINTER :: qs_env
1108 : TYPE(cp_fm_type) :: fm_W_MIC_freq_j
1109 : INTEGER :: j_w, ikp
1110 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
1111 : TYPE(cp_cfm_type) :: cfm_M_inv_V_sqrt_ikp, cfm_V_sqrt_ikp
1112 :
1113 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_fm_W_MIC_freq_j'
1114 :
1115 : INTEGER :: handle
1116 : TYPE(cp_cfm_type) :: cfm_chi_ikp_freq_j, cfm_W_ikp_freq_j
1117 :
1118 1980 : CALL timeset(routineN, handle)
1119 :
1120 : ! 1. Fourier transformation of χ_PQ(iτ,k=0) to χ_PQ(iω_j,k=0)
1121 1980 : CALL compute_fm_chi_Gamma_freq(bs_env, bs_env%fm_chi_Gamma_freq, j_w, mat_chi_Gamma_tau)
1122 :
1123 1980 : CALL cp_fm_set_all(fm_W_MIC_freq_j, 0.0_dp)
1124 :
1125 : ! 2. Get χ_PQ(iω_j,k_i) from χ_PQ(iω_j,k=0) using the minimum image convention
1126 : CALL cfm_ikp_from_fm_Gamma(cfm_chi_ikp_freq_j, bs_env%fm_chi_Gamma_freq, &
1127 1980 : ikp, qs_env, bs_env%kpoints_chi_eps_W, "RI_AUX")
1128 :
1129 : ! 3. Remove all negative eigenvalues from χ_PQ(iω_j,k_i)
1130 1980 : CALL cp_cfm_power(cfm_chi_ikp_freq_j, threshold=0.0_dp, exponent=1.0_dp)
1131 :
1132 : ! 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)
1133 : ! W(iω_j,k_i) = V^0.5(k_i)*(ε^-1(iω_j,k_i)-Id)*V^0.5(k_i)
1134 : CALL compute_cfm_W_ikp_freq_j(bs_env, cfm_chi_ikp_freq_j, cfm_V_sqrt_ikp, &
1135 1980 : cfm_M_inv_V_sqrt_ikp, cfm_W_ikp_freq_j)
1136 :
1137 : ! 5. k-point integration W_PQ(iω_j, k_i) to W_PQ^MIC(iω_j)
1138 1980 : SELECT CASE (bs_env%approx_kp_extrapol)
1139 : CASE (.FALSE.)
1140 : ! default: standard k-point extrapolation
1141 : CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_W_MIC_freq_j, cfm_W_ikp_freq_j, ikp, &
1142 1980 : bs_env%kpoints_chi_eps_W, "RI_AUX")
1143 : CASE (.TRUE.)
1144 : ! for approximate kpoint extrapolation: get W_PQ^MIC(iω_1) with and without k-point
1145 : ! extrapolation to compute the extrapolation factor f_PQ for every PQ-matrix element,
1146 : ! f_PQ = (W_PQ^MIC(iω_1) with extrapolation) / (W_PQ^MIC(iω_1) without extrapolation)
1147 :
1148 : ! for ω_1, we compute the k-point extrapolated result using all k-points
1149 196 : IF (j_w == 1) THEN
1150 :
1151 : ! k-point extrapolated
1152 : CALL MIC_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_extra, &
1153 : cfm_W_ikp_freq_j, ikp, bs_env%kpoints_chi_eps_W, &
1154 52 : "RI_AUX")
1155 : ! non-kpoint extrapolated
1156 52 : IF (ikp .LE. bs_env%nkp_chi_eps_W_orig) THEN
1157 : CALL MIC_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_no_extra, &
1158 : cfm_W_ikp_freq_j, ikp, bs_env%kpoints_chi_eps_W, &
1159 16 : "RI_AUX", wkp_ext=bs_env%wkp_orig)
1160 : END IF
1161 :
1162 : END IF
1163 :
1164 : ! for all ω_j, we need to compute W^MIC without k-point extrpolation
1165 196 : IF (ikp .LE. bs_env%nkp_chi_eps_W_orig) THEN
1166 : CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_W_MIC_freq_j, cfm_W_ikp_freq_j, &
1167 : ikp, bs_env%kpoints_chi_eps_W, "RI_AUX", &
1168 160 : wkp_ext=bs_env%wkp_orig)
1169 : END IF
1170 : END SELECT
1171 :
1172 1980 : CALL cp_cfm_release(cfm_W_ikp_freq_j)
1173 :
1174 1980 : CALL timestop(handle)
1175 :
1176 1980 : END SUBROUTINE compute_fm_W_MIC_freq_j
1177 :
1178 : ! **************************************************************************************************
1179 : !> \brief ...
1180 : !> \param cfm_mat ...
1181 : ! **************************************************************************************************
1182 532 : SUBROUTINE clean_lower_part(cfm_mat)
1183 : TYPE(cp_cfm_type) :: cfm_mat
1184 :
1185 : CHARACTER(LEN=*), PARAMETER :: routineN = 'clean_lower_part'
1186 :
1187 : INTEGER :: handle, i_global, i_row, j_col, &
1188 : j_global, ncol_local, nrow_local
1189 266 : INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1190 :
1191 266 : CALL timeset(routineN, handle)
1192 :
1193 : CALL cp_cfm_get_info(matrix=cfm_mat, &
1194 : nrow_local=nrow_local, ncol_local=ncol_local, &
1195 266 : row_indices=row_indices, col_indices=col_indices)
1196 :
1197 1138 : DO i_row = 1, nrow_local
1198 7868 : DO j_col = 1, ncol_local
1199 6730 : i_global = row_indices(i_row)
1200 6730 : j_global = col_indices(j_col)
1201 7602 : IF (j_global < i_global) cfm_mat%local_data(i_row, j_col) = z_zero
1202 : END DO
1203 : END DO
1204 :
1205 266 : CALL timestop(handle)
1206 :
1207 266 : END SUBROUTINE clean_lower_part
1208 :
1209 : ! **************************************************************************************************
1210 : !> \brief ...
1211 : !> \param bs_env ...
1212 : !> \param fm_W_MIC_time ...
1213 : ! **************************************************************************************************
1214 4 : SUBROUTINE apply_extrapol_factor(bs_env, fm_W_MIC_time)
1215 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1216 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1217 :
1218 : CHARACTER(LEN=*), PARAMETER :: routineN = 'apply_extrapol_factor'
1219 :
1220 : INTEGER :: handle, i, i_t, j, ncol_local, nrow_local
1221 : REAL(KIND=dp) :: extrapol_factor, W_extra_1, W_no_extra_1
1222 :
1223 2 : CALL timeset(routineN, handle)
1224 :
1225 2 : CALL cp_fm_get_info(matrix=fm_W_MIC_time(1), nrow_local=nrow_local, ncol_local=ncol_local)
1226 :
1227 22 : DO i_t = 1, bs_env%num_time_freq_points
1228 72 : DO i = 1, nrow_local
1229 320 : DO j = 1, ncol_local
1230 :
1231 250 : W_extra_1 = bs_env%fm_W_MIC_freq_1_extra%local_data(i, j)
1232 250 : W_no_extra_1 = bs_env%fm_W_MIC_freq_1_no_extra%local_data(i, j)
1233 :
1234 250 : IF (ABS(W_no_extra_1) > 1.0E-13) THEN
1235 190 : extrapol_factor = W_extra_1/W_no_extra_1
1236 : ELSE
1237 : extrapol_factor = 1.0_dp
1238 : END IF
1239 :
1240 : ! reset extrapolation factor if it is very large
1241 250 : IF (ABS(extrapol_factor) > 10.0_dp) extrapol_factor = 1.0_dp
1242 :
1243 : fm_W_MIC_time(i_t)%local_data(i, j) = fm_W_MIC_time(i_t)%local_data(i, j) &
1244 300 : *extrapol_factor
1245 : END DO
1246 : END DO
1247 : END DO
1248 :
1249 2 : CALL timestop(handle)
1250 :
1251 2 : END SUBROUTINE apply_extrapol_factor
1252 :
1253 : ! **************************************************************************************************
1254 : !> \brief ...
1255 : !> \param bs_env ...
1256 : !> \param fm_chi_Gamma_freq ...
1257 : !> \param j_w ...
1258 : !> \param mat_chi_Gamma_tau ...
1259 : ! **************************************************************************************************
1260 1980 : SUBROUTINE compute_fm_chi_Gamma_freq(bs_env, fm_chi_Gamma_freq, j_w, mat_chi_Gamma_tau)
1261 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1262 : TYPE(cp_fm_type) :: fm_chi_Gamma_freq
1263 : INTEGER :: j_w
1264 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
1265 :
1266 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_fm_chi_Gamma_freq'
1267 :
1268 : INTEGER :: handle, i_t
1269 : REAL(KIND=dp) :: freq_j, time_i, weight_ij
1270 :
1271 1980 : CALL timeset(routineN, handle)
1272 :
1273 1980 : CALL dbcsr_set(bs_env%mat_RI_RI%matrix, 0.0_dp)
1274 :
1275 1980 : freq_j = bs_env%imag_freq_points(j_w)
1276 :
1277 20484 : DO i_t = 1, bs_env%num_time_freq_points
1278 :
1279 18504 : time_i = bs_env%imag_time_points(i_t)
1280 18504 : weight_ij = bs_env%weights_cos_t_to_w(j_w, i_t)
1281 :
1282 : ! actual Fourier transform
1283 : CALL dbcsr_add(bs_env%mat_RI_RI%matrix, mat_chi_Gamma_tau(i_t)%matrix, &
1284 20484 : 1.0_dp, COS(time_i*freq_j)*weight_ij)
1285 :
1286 : END DO
1287 :
1288 1980 : CALL copy_dbcsr_to_fm(bs_env%mat_RI_RI%matrix, fm_chi_Gamma_freq)
1289 :
1290 1980 : CALL timestop(handle)
1291 :
1292 1980 : END SUBROUTINE compute_fm_chi_Gamma_freq
1293 :
1294 : ! **************************************************************************************************
1295 : !> \brief ...
1296 : !> \param mat_ikp_re ...
1297 : !> \param mat_ikp_im ...
1298 : !> \param mat_Gamma ...
1299 : !> \param kpoints ...
1300 : !> \param ikp ...
1301 : !> \param qs_env ...
1302 : ! **************************************************************************************************
1303 0 : SUBROUTINE mat_ikp_from_mat_Gamma(mat_ikp_re, mat_ikp_im, mat_Gamma, kpoints, ikp, qs_env)
1304 : TYPE(dbcsr_type) :: mat_ikp_re, mat_ikp_im, mat_Gamma
1305 : TYPE(kpoint_type), POINTER :: kpoints
1306 : INTEGER :: ikp
1307 : TYPE(qs_environment_type), POINTER :: qs_env
1308 :
1309 : CHARACTER(LEN=*), PARAMETER :: routineN = 'mat_ikp_from_mat_Gamma'
1310 :
1311 : INTEGER :: col, handle, i_cell, j_cell, num_cells, &
1312 : row
1313 0 : INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
1314 : LOGICAL :: f, i_cell_is_the_minimum_image_cell
1315 : REAL(KIND=dp) :: abs_rab_cell_i, abs_rab_cell_j, arg
1316 : REAL(KIND=dp), DIMENSION(3) :: cell_vector, cell_vector_j, rab_cell_i, &
1317 : rab_cell_j
1318 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat
1319 0 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: block_im, block_re, data_block
1320 : TYPE(cell_type), POINTER :: cell
1321 : TYPE(dbcsr_iterator_type) :: iter
1322 0 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1323 :
1324 0 : CALL timeset(routineN, handle)
1325 :
1326 : ! get the same blocks in mat_ikp_re and mat_ikp_im as in mat_Gamma
1327 0 : CALL dbcsr_copy(mat_ikp_re, mat_Gamma)
1328 0 : CALL dbcsr_copy(mat_ikp_im, mat_Gamma)
1329 0 : CALL dbcsr_set(mat_ikp_re, 0.0_dp)
1330 0 : CALL dbcsr_set(mat_ikp_im, 0.0_dp)
1331 :
1332 0 : NULLIFY (cell, particle_set)
1333 0 : CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
1334 0 : CALL get_cell(cell=cell, h=hmat)
1335 :
1336 0 : index_to_cell => kpoints%index_to_cell
1337 :
1338 0 : num_cells = SIZE(index_to_cell, 2)
1339 :
1340 0 : DO i_cell = 1, num_cells
1341 :
1342 0 : CALL dbcsr_iterator_start(iter, mat_Gamma)
1343 0 : DO WHILE (dbcsr_iterator_blocks_left(iter))
1344 0 : CALL dbcsr_iterator_next_block(iter, row, col, data_block)
1345 :
1346 0 : cell_vector(1:3) = MATMUL(hmat, REAL(index_to_cell(1:3, i_cell), dp))
1347 :
1348 : rab_cell_i(1:3) = pbc(particle_set(row)%r(1:3), cell) - &
1349 0 : (pbc(particle_set(col)%r(1:3), cell) + cell_vector(1:3))
1350 0 : abs_rab_cell_i = SQRT(rab_cell_i(1)**2 + rab_cell_i(2)**2 + rab_cell_i(3)**2)
1351 :
1352 : ! minimum image convention
1353 0 : i_cell_is_the_minimum_image_cell = .TRUE.
1354 0 : DO j_cell = 1, num_cells
1355 0 : cell_vector_j(1:3) = MATMUL(hmat, REAL(index_to_cell(1:3, j_cell), dp))
1356 : rab_cell_j(1:3) = pbc(particle_set(row)%r(1:3), cell) - &
1357 0 : (pbc(particle_set(col)%r(1:3), cell) + cell_vector_j(1:3))
1358 0 : abs_rab_cell_j = SQRT(rab_cell_j(1)**2 + rab_cell_j(2)**2 + rab_cell_j(3)**2)
1359 :
1360 0 : IF (abs_rab_cell_i > abs_rab_cell_j + 1.0E-6_dp) THEN
1361 0 : i_cell_is_the_minimum_image_cell = .FALSE.
1362 : END IF
1363 : END DO
1364 :
1365 0 : IF (i_cell_is_the_minimum_image_cell) THEN
1366 0 : NULLIFY (block_re, block_im)
1367 0 : CALL dbcsr_get_block_p(matrix=mat_ikp_re, row=row, col=col, block=block_re, found=f)
1368 0 : CALL dbcsr_get_block_p(matrix=mat_ikp_im, row=row, col=col, block=block_im, found=f)
1369 0 : CPASSERT(ALL(ABS(block_re) < 1.0E-10_dp))
1370 0 : CPASSERT(ALL(ABS(block_im) < 1.0E-10_dp))
1371 :
1372 : arg = REAL(index_to_cell(1, i_cell), dp)*kpoints%xkp(1, ikp) + &
1373 : REAL(index_to_cell(2, i_cell), dp)*kpoints%xkp(2, ikp) + &
1374 0 : REAL(index_to_cell(3, i_cell), dp)*kpoints%xkp(3, ikp)
1375 :
1376 0 : block_re(:, :) = COS(twopi*arg)*data_block(:, :)
1377 0 : block_im(:, :) = SIN(twopi*arg)*data_block(:, :)
1378 : END IF
1379 :
1380 : END DO
1381 0 : CALL dbcsr_iterator_stop(iter)
1382 :
1383 : END DO
1384 :
1385 0 : CALL timestop(handle)
1386 :
1387 0 : END SUBROUTINE mat_ikp_from_mat_Gamma
1388 :
1389 : ! **************************************************************************************************
1390 : !> \brief ...
1391 : !> \param bs_env ...
1392 : !> \param cfm_chi_ikp_freq_j ...
1393 : !> \param cfm_V_sqrt_ikp ...
1394 : !> \param cfm_M_inv_V_sqrt_ikp ...
1395 : !> \param cfm_W_ikp_freq_j ...
1396 : ! **************************************************************************************************
1397 9900 : SUBROUTINE compute_cfm_W_ikp_freq_j(bs_env, cfm_chi_ikp_freq_j, cfm_V_sqrt_ikp, &
1398 : cfm_M_inv_V_sqrt_ikp, cfm_W_ikp_freq_j)
1399 :
1400 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1401 : TYPE(cp_cfm_type) :: cfm_chi_ikp_freq_j, cfm_V_sqrt_ikp, &
1402 : cfm_M_inv_V_sqrt_ikp, cfm_W_ikp_freq_j
1403 :
1404 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_cfm_W_ikp_freq_j'
1405 :
1406 : INTEGER :: handle, info, n_RI
1407 : TYPE(cp_cfm_type) :: cfm_eps_ikp_freq_j, cfm_work
1408 :
1409 1980 : CALL timeset(routineN, handle)
1410 :
1411 1980 : CALL cp_cfm_create(cfm_work, cfm_chi_ikp_freq_j%matrix_struct)
1412 1980 : n_RI = bs_env%n_RI
1413 :
1414 : ! 1. ε(iω_j,k) = Id - V^0.5(k)*M^-1(k)*χ(iω_j,k)*M^-1(k)*V^0.5(k)
1415 :
1416 : ! 1. a) work = χ(iω_j,k)*M^-1(k)*V^0.5(k)
1417 : CALL parallel_gemm('N', 'N', n_RI, n_RI, n_RI, z_one, &
1418 1980 : cfm_chi_ikp_freq_j, cfm_M_inv_V_sqrt_ikp, z_zero, cfm_work)
1419 1980 : CALL cp_cfm_release(cfm_chi_ikp_freq_j)
1420 :
1421 : ! 1. b) eps_work = V^0.5(k)*M^-1(k)*work
1422 1980 : CALL cp_cfm_create(cfm_eps_ikp_freq_j, cfm_work%matrix_struct)
1423 : CALL parallel_gemm('C', 'N', n_RI, n_RI, n_RI, z_one, &
1424 1980 : cfm_M_inv_V_sqrt_ikp, cfm_work, z_zero, cfm_eps_ikp_freq_j)
1425 :
1426 : ! 1. c) ε(iω_j,k) = eps_work - Id
1427 1980 : CALL cfm_add_on_diag(cfm_eps_ikp_freq_j, z_one)
1428 :
1429 : ! 2. W(iω_j,k) = V^0.5(k)*(ε^-1(iω_j,k)-Id)*V^0.5(k)
1430 :
1431 : ! 2. a) Cholesky decomposition of ε(iω_j,k) as preparation for inversion
1432 1980 : CALL cp_cfm_cholesky_decompose(matrix=cfm_eps_ikp_freq_j, n=n_RI, info_out=info)
1433 1980 : CPASSERT(info == 0)
1434 :
1435 : ! 2. b) Inversion of ε(iω_j,k) using its Cholesky decomposition
1436 1980 : CALL cp_cfm_cholesky_invert(cfm_eps_ikp_freq_j)
1437 1980 : CALL cp_cfm_upper_to_full(cfm_eps_ikp_freq_j)
1438 :
1439 : ! 2. c) ε^-1(iω_j,k)-Id
1440 1980 : CALL cfm_add_on_diag(cfm_eps_ikp_freq_j, -z_one)
1441 :
1442 : ! 2. d) work = (ε^-1(iω_j,k)-Id)*V^0.5(k)
1443 : CALL parallel_gemm('N', 'N', n_RI, n_RI, n_RI, z_one, cfm_eps_ikp_freq_j, cfm_V_sqrt_ikp, &
1444 1980 : z_zero, cfm_work)
1445 :
1446 : ! 2. e) W(iw,k) = V^0.5(k)*work
1447 1980 : CALL cp_cfm_create(cfm_W_ikp_freq_j, cfm_work%matrix_struct)
1448 : CALL parallel_gemm('C', 'N', n_RI, n_RI, n_RI, z_one, cfm_V_sqrt_ikp, cfm_work, &
1449 1980 : z_zero, cfm_W_ikp_freq_j)
1450 :
1451 1980 : CALL cp_cfm_release(cfm_work)
1452 1980 : CALL cp_cfm_release(cfm_eps_ikp_freq_j)
1453 :
1454 1980 : CALL timestop(handle)
1455 :
1456 1980 : END SUBROUTINE compute_cfm_W_ikp_freq_j
1457 :
1458 : ! **************************************************************************************************
1459 : !> \brief ...
1460 : !> \param cfm ...
1461 : !> \param alpha ...
1462 : ! **************************************************************************************************
1463 7920 : SUBROUTINE cfm_add_on_diag(cfm, alpha)
1464 :
1465 : TYPE(cp_cfm_type) :: cfm
1466 : COMPLEX(KIND=dp) :: alpha
1467 :
1468 : CHARACTER(LEN=*), PARAMETER :: routineN = 'cfm_add_on_diag'
1469 :
1470 : INTEGER :: handle, i_global, i_row, j_col, &
1471 : j_global, ncol_local, nrow_local
1472 3960 : INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1473 :
1474 3960 : CALL timeset(routineN, handle)
1475 :
1476 : CALL cp_cfm_get_info(matrix=cfm, &
1477 : nrow_local=nrow_local, &
1478 : ncol_local=ncol_local, &
1479 : row_indices=row_indices, &
1480 3960 : col_indices=col_indices)
1481 :
1482 : ! add 1 on the diagonal
1483 31584 : DO j_col = 1, ncol_local
1484 27624 : j_global = col_indices(j_col)
1485 160500 : DO i_row = 1, nrow_local
1486 128916 : i_global = row_indices(i_row)
1487 156540 : IF (j_global == i_global) THEN
1488 13812 : cfm%local_data(i_row, j_col) = cfm%local_data(i_row, j_col) + alpha
1489 : END IF
1490 : END DO
1491 : END DO
1492 :
1493 3960 : CALL timestop(handle)
1494 :
1495 3960 : END SUBROUTINE cfm_add_on_diag
1496 :
1497 : ! **************************************************************************************************
1498 : !> \brief ...
1499 : !> \param bs_env ...
1500 : !> \param fm_W_MIC_time ...
1501 : ! **************************************************************************************************
1502 28 : SUBROUTINE create_fm_W_MIC_time(bs_env, fm_W_MIC_time)
1503 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1504 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1505 :
1506 : CHARACTER(LEN=*), PARAMETER :: routineN = 'create_fm_W_MIC_time'
1507 :
1508 : INTEGER :: handle, i_t
1509 :
1510 28 : CALL timeset(routineN, handle)
1511 :
1512 468 : ALLOCATE (fm_W_MIC_time(bs_env%num_time_freq_points))
1513 412 : DO i_t = 1, bs_env%num_time_freq_points
1514 412 : CALL cp_fm_create(fm_W_MIC_time(i_t), bs_env%fm_RI_RI%matrix_struct)
1515 : END DO
1516 :
1517 28 : CALL timestop(handle)
1518 :
1519 28 : END SUBROUTINE create_fm_W_MIC_time
1520 :
1521 : ! **************************************************************************************************
1522 : !> \brief ...
1523 : !> \param bs_env ...
1524 : !> \param fm_W_MIC_time ...
1525 : !> \param fm_W_MIC_freq_j ...
1526 : !> \param j_w ...
1527 : ! **************************************************************************************************
1528 1980 : SUBROUTINE Fourier_transform_w_to_t(bs_env, fm_W_MIC_time, fm_W_MIC_freq_j, j_w)
1529 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1530 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1531 : TYPE(cp_fm_type) :: fm_W_MIC_freq_j
1532 : INTEGER :: j_w
1533 :
1534 : CHARACTER(LEN=*), PARAMETER :: routineN = 'Fourier_transform_w_to_t'
1535 :
1536 : INTEGER :: handle, i_t
1537 : REAL(KIND=dp) :: freq_j, time_i, weight_ij
1538 :
1539 1980 : CALL timeset(routineN, handle)
1540 :
1541 1980 : freq_j = bs_env%imag_freq_points(j_w)
1542 :
1543 20484 : DO i_t = 1, bs_env%num_time_freq_points
1544 :
1545 18504 : time_i = bs_env%imag_time_points(i_t)
1546 18504 : weight_ij = bs_env%weights_cos_w_to_t(i_t, j_w)
1547 :
1548 : ! actual Fourier transform
1549 : CALL cp_fm_scale_and_add(alpha=1.0_dp, matrix_a=fm_W_MIC_time(i_t), &
1550 20484 : beta=weight_ij*COS(time_i*freq_j), matrix_b=fm_W_MIC_freq_j)
1551 :
1552 : END DO
1553 :
1554 1980 : CALL timestop(handle)
1555 :
1556 1980 : END SUBROUTINE Fourier_transform_w_to_t
1557 :
1558 : ! **************************************************************************************************
1559 : !> \brief ...
1560 : !> \param bs_env ...
1561 : !> \param qs_env ...
1562 : !> \param fm_W_MIC_time ...
1563 : ! **************************************************************************************************
1564 32 : SUBROUTINE multiply_fm_W_MIC_time_with_Minv_Gamma(bs_env, qs_env, fm_W_MIC_time)
1565 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1566 : TYPE(qs_environment_type), POINTER :: qs_env
1567 : TYPE(cp_fm_type), DIMENSION(:) :: fm_W_MIC_time
1568 :
1569 : CHARACTER(LEN=*), PARAMETER :: routineN = 'multiply_fm_W_MIC_time_with_Minv_Gamma'
1570 :
1571 : INTEGER :: handle, i_t, n_RI, ndep
1572 : TYPE(cp_fm_type) :: fm_work
1573 32 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_Minv_Gamma
1574 :
1575 32 : CALL timeset(routineN, handle)
1576 :
1577 32 : n_RI = bs_env%n_RI
1578 :
1579 32 : CALL cp_fm_create(fm_work, fm_W_MIC_time(1)%matrix_struct)
1580 :
1581 : ! compute Gamma-only RI-metric matrix M(k=0); no regularization
1582 : CALL RI_2c_integral_mat(qs_env, fm_Minv_Gamma, fm_W_MIC_time(1), n_RI, &
1583 32 : bs_env%ri_metric, do_kpoints=.FALSE.)
1584 :
1585 32 : CALL cp_fm_power(fm_Minv_Gamma(1, 1), fm_work, -1.0_dp, 0.0_dp, ndep)
1586 :
1587 : ! M^-1(k=0)*W^MIC(iτ)*M^-1(k=0)
1588 252 : DO i_t = 1, SIZE(fm_W_MIC_time)
1589 :
1590 : CALL parallel_gemm('N', 'N', n_RI, n_RI, n_RI, 1.0_dp, fm_Minv_Gamma(1, 1), &
1591 220 : fm_W_MIC_time(i_t), 0.0_dp, fm_work)
1592 :
1593 : CALL parallel_gemm('N', 'N', n_RI, n_RI, n_RI, 1.0_dp, fm_work, &
1594 252 : fm_Minv_Gamma(1, 1), 0.0_dp, fm_W_MIC_time(i_t))
1595 :
1596 : END DO
1597 :
1598 32 : CALL cp_fm_release(fm_work)
1599 32 : CALL cp_fm_release(fm_Minv_Gamma)
1600 :
1601 32 : CALL timestop(handle)
1602 :
1603 64 : END SUBROUTINE multiply_fm_W_MIC_time_with_Minv_Gamma
1604 :
1605 : ! **************************************************************************************************
1606 : !> \brief ...
1607 : !> \param bs_env ...
1608 : !> \param qs_env ...
1609 : !> \param fm_Sigma_x_Gamma ...
1610 : ! **************************************************************************************************
1611 28 : SUBROUTINE get_Sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
1612 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1613 : TYPE(qs_environment_type), POINTER :: qs_env
1614 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma
1615 :
1616 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_Sigma_x'
1617 :
1618 : INTEGER :: handle, ispin
1619 :
1620 28 : CALL timeset(routineN, handle)
1621 :
1622 120 : ALLOCATE (fm_Sigma_x_Gamma(bs_env%n_spin))
1623 64 : DO ispin = 1, bs_env%n_spin
1624 64 : CALL cp_fm_create(fm_Sigma_x_Gamma(ispin), bs_env%fm_s_Gamma%matrix_struct)
1625 : END DO
1626 :
1627 28 : IF (bs_env%Sigma_x_exists) THEN
1628 30 : DO ispin = 1, bs_env%n_spin
1629 30 : CALL fm_read(fm_Sigma_x_Gamma(ispin), bs_env, bs_env%Sigma_x_name, ispin)
1630 : END DO
1631 : ELSE
1632 16 : CALL compute_Sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
1633 : END IF
1634 :
1635 28 : CALL timestop(handle)
1636 :
1637 28 : END SUBROUTINE get_Sigma_x
1638 :
1639 : ! **************************************************************************************************
1640 : !> \brief ...
1641 : !> \param bs_env ...
1642 : !> \param qs_env ...
1643 : !> \param fm_Sigma_x_Gamma ...
1644 : ! **************************************************************************************************
1645 16 : SUBROUTINE compute_Sigma_x(bs_env, qs_env, fm_Sigma_x_Gamma)
1646 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1647 : TYPE(qs_environment_type), POINTER :: qs_env
1648 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma
1649 :
1650 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_Sigma_x'
1651 :
1652 : INTEGER :: handle, i_intval_idx, ispin, j_intval_idx
1653 : INTEGER, DIMENSION(2) :: i_atoms, j_atoms
1654 : REAL(KIND=dp) :: t1
1655 16 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_Vtr_Gamma
1656 : TYPE(dbcsr_type) :: mat_Sigma_x_Gamma
1657 528 : TYPE(dbt_type) :: t_2c_D, t_2c_Sigma_x, t_2c_V, t_3c_x_V
1658 :
1659 16 : CALL timeset(routineN, handle)
1660 :
1661 16 : t1 = m_walltime()
1662 :
1663 16 : CALL dbt_create(bs_env%t_G, t_2c_D)
1664 16 : CALL dbt_create(bs_env%t_W, t_2c_V)
1665 16 : CALL dbt_create(bs_env%t_G, t_2c_Sigma_x)
1666 16 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_V)
1667 16 : CALL dbcsr_create(mat_Sigma_x_Gamma, template=bs_env%mat_ao_ao%matrix)
1668 :
1669 : ! 1. Compute truncated Coulomb operator matrix V^tr(k=0) (cutoff rad: cellsize/2)
1670 : CALL RI_2c_integral_mat(qs_env, fm_Vtr_Gamma, bs_env%fm_RI_RI, bs_env%n_RI, &
1671 16 : bs_env%trunc_coulomb, do_kpoints=.FALSE.)
1672 :
1673 : ! 2. Compute M^-1(k=0) and get M^-1(k=0)*V^tr(k=0)*M^-1(k=0)
1674 16 : CALL multiply_fm_W_MIC_time_with_Minv_Gamma(bs_env, qs_env, fm_Vtr_Gamma(:, 1))
1675 :
1676 34 : DO ispin = 1, bs_env%n_spin
1677 :
1678 : ! 3. Compute density matrix D_µν
1679 18 : CALL G_occ_vir(bs_env, 0.0_dp, bs_env%fm_work_mo(2), ispin, occ=.TRUE., vir=.FALSE.)
1680 :
1681 : CALL fm_to_local_tensor(bs_env%fm_work_mo(2), bs_env%mat_ao_ao%matrix, &
1682 : bs_env%mat_ao_ao_tensor%matrix, t_2c_D, bs_env, &
1683 18 : bs_env%atoms_i_t_group)
1684 :
1685 : CALL fm_to_local_tensor(fm_Vtr_Gamma(1, 1), bs_env%mat_RI_RI%matrix, &
1686 : bs_env%mat_RI_RI_tensor%matrix, t_2c_V, bs_env, &
1687 18 : bs_env%atoms_j_t_group)
1688 :
1689 : ! every group has its own range of i_atoms and j_atoms; only deal with a
1690 : ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
1691 36 : DO i_intval_idx = 1, bs_env%n_intervals_i
1692 54 : DO j_intval_idx = 1, bs_env%n_intervals_j
1693 54 : i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
1694 54 : j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
1695 :
1696 : ! 4. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
1697 : ! 5. M_νσQ(iτ) = sum_P (νσ|P) (M^-1(k=0)*V^tr(k=0)*M^-1(k=0))_PQ(iτ)
1698 18 : CALL compute_3c_and_contract_W(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_V, t_2c_V)
1699 :
1700 : ! 6. tensor operations with D and computation of Σ^x
1701 : ! Σ^x_λσ(k=0) = sum_νQ M_νσQ(iτ) sum_µ (λµ|Q) D_µν
1702 : CALL contract_to_Sigma(t_2c_D, t_3c_x_V, t_2c_Sigma_x, i_atoms, j_atoms, &
1703 36 : qs_env, bs_env, occ=.TRUE., vir=.FALSE., clear_W=.TRUE.)
1704 :
1705 : END DO ! j_atoms
1706 : END DO ! i_atoms
1707 :
1708 : CALL local_dbt_to_global_mat(t_2c_Sigma_x, bs_env%mat_ao_ao_tensor%matrix, &
1709 18 : mat_Sigma_x_Gamma, bs_env%para_env)
1710 :
1711 : CALL write_matrix(mat_Sigma_x_Gamma, ispin, bs_env%Sigma_x_name, &
1712 18 : bs_env%fm_work_mo(1), qs_env)
1713 :
1714 34 : CALL copy_dbcsr_to_fm(mat_Sigma_x_Gamma, fm_Sigma_x_Gamma(ispin))
1715 :
1716 : END DO ! ispin
1717 :
1718 16 : IF (bs_env%unit_nr > 0) THEN
1719 : WRITE (bs_env%unit_nr, '(T2,A,T58,A,F7.1,A)') &
1720 8 : 'Computed Σ^x(k=0),', ' Execution time', m_walltime() - t1, ' s'
1721 8 : WRITE (bs_env%unit_nr, '(A)') ' '
1722 : END IF
1723 :
1724 16 : CALL dbcsr_release(mat_Sigma_x_Gamma)
1725 16 : CALL dbt_destroy(t_2c_D)
1726 16 : CALL dbt_destroy(t_2c_V)
1727 16 : CALL dbt_destroy(t_2c_Sigma_x)
1728 16 : CALL dbt_destroy(t_3c_x_V)
1729 16 : CALL cp_fm_release(fm_Vtr_Gamma)
1730 :
1731 16 : CALL timestop(handle)
1732 :
1733 32 : END SUBROUTINE compute_Sigma_x
1734 :
1735 : ! **************************************************************************************************
1736 : !> \brief ...
1737 : !> \param bs_env ...
1738 : !> \param qs_env ...
1739 : !> \param fm_W_MIC_time ...
1740 : !> \param fm_Sigma_c_Gamma_time ...
1741 : ! **************************************************************************************************
1742 28 : SUBROUTINE get_Sigma_c(bs_env, qs_env, fm_W_MIC_time, fm_Sigma_c_Gamma_time)
1743 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1744 : TYPE(qs_environment_type), POINTER :: qs_env
1745 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
1746 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time
1747 :
1748 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_Sigma_c'
1749 :
1750 : INTEGER :: handle, i_intval_idx, i_t, ispin, &
1751 : j_intval_idx, read_write_index
1752 : INTEGER, DIMENSION(2) :: i_atoms, j_atoms
1753 : REAL(KIND=dp) :: t1, tau
1754 28 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_Sigma_neg_tau, mat_Sigma_pos_tau
1755 476 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, &
1756 252 : t_2c_Sigma_neg_tau, &
1757 700 : t_2c_Sigma_pos_tau, t_2c_W, t_3c_x_W
1758 :
1759 28 : CALL timeset(routineN, handle)
1760 :
1761 : CALL create_mat_for_Sigma_c(bs_env, t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
1762 : t_2c_Sigma_pos_tau, t_3c_x_W, &
1763 28 : mat_Sigma_neg_tau, mat_Sigma_pos_tau)
1764 :
1765 412 : DO i_t = 1, bs_env%num_time_freq_points
1766 :
1767 876 : DO ispin = 1, bs_env%n_spin
1768 :
1769 464 : t1 = m_walltime()
1770 :
1771 464 : read_write_index = i_t + (ispin - 1)*bs_env%num_time_freq_points
1772 :
1773 : ! read self-energy from restart
1774 464 : IF (bs_env%Sigma_c_exists(i_t, ispin)) THEN
1775 240 : CALL fm_read(bs_env%fm_work_mo(1), bs_env, bs_env%Sigma_p_name, read_write_index)
1776 : CALL copy_fm_to_dbcsr(bs_env%fm_work_mo(1), mat_Sigma_pos_tau(i_t, ispin)%matrix, &
1777 240 : keep_sparsity=.FALSE.)
1778 240 : CALL fm_read(bs_env%fm_work_mo(1), bs_env, bs_env%Sigma_n_name, read_write_index)
1779 : CALL copy_fm_to_dbcsr(bs_env%fm_work_mo(1), mat_Sigma_neg_tau(i_t, ispin)%matrix, &
1780 240 : keep_sparsity=.FALSE.)
1781 240 : IF (bs_env%unit_nr > 0) THEN
1782 120 : WRITE (bs_env%unit_nr, '(T2,2A,I3,A,I3,A,F7.1,A)') 'Read Σ^c(iτ,k=0) ', &
1783 120 : 'from file for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1784 240 : ', Execution time', m_walltime() - t1, ' s'
1785 : END IF
1786 :
1787 : CYCLE
1788 :
1789 : END IF
1790 :
1791 224 : tau = bs_env%imag_time_points(i_t)
1792 :
1793 224 : CALL G_occ_vir(bs_env, tau, bs_env%fm_Gocc, ispin, occ=.TRUE., vir=.FALSE.)
1794 224 : CALL G_occ_vir(bs_env, tau, bs_env%fm_Gvir, ispin, occ=.FALSE., vir=.TRUE.)
1795 :
1796 : ! fm G^occ, G^vir and W to local tensor
1797 : CALL fm_to_local_tensor(bs_env%fm_Gocc, bs_env%mat_ao_ao%matrix, &
1798 : bs_env%mat_ao_ao_tensor%matrix, t_2c_Gocc, bs_env, &
1799 224 : bs_env%atoms_i_t_group)
1800 : CALL fm_to_local_tensor(bs_env%fm_Gvir, bs_env%mat_ao_ao%matrix, &
1801 : bs_env%mat_ao_ao_tensor%matrix, t_2c_Gvir, bs_env, &
1802 224 : bs_env%atoms_i_t_group)
1803 : CALL fm_to_local_tensor(fm_W_MIC_time(i_t), bs_env%mat_RI_RI%matrix, &
1804 : bs_env%mat_RI_RI_tensor%matrix, t_2c_W, bs_env, &
1805 224 : bs_env%atoms_j_t_group)
1806 :
1807 : ! every group has its own range of i_atoms and j_atoms; only deal with a
1808 : ! limited number of i_atom-j_atom pairs simultaneously in a group to save memory
1809 448 : DO i_intval_idx = 1, bs_env%n_intervals_i
1810 672 : DO j_intval_idx = 1, bs_env%n_intervals_j
1811 672 : i_atoms = bs_env%i_atom_intervals(1:2, i_intval_idx)
1812 672 : j_atoms = bs_env%j_atom_intervals(1:2, j_intval_idx)
1813 :
1814 224 : IF (bs_env%skip_Sigma_occ(i_intval_idx, j_intval_idx) .AND. &
1815 : bs_env%skip_Sigma_vir(i_intval_idx, j_intval_idx)) CYCLE
1816 :
1817 : ! 1. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
1818 : ! 2. tensor operation M_νσQ(iτ) = sum_P (νσ|P) W^MIC_PQ(iτ)
1819 206 : CALL compute_3c_and_contract_W(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_W, t_2c_W)
1820 :
1821 : ! 3. Σ_λσ(iτ,k=0) = sum_νQ M_νσQ(iτ) sum_µ (λµ|Q) G^occ_µν(i|τ|) for τ < 0
1822 : ! (recall M_νσQ(iτ) = M_νσQ(-iτ) because W^MIC_PQ(iτ) = W^MIC_PQ(-iτ) )
1823 : CALL contract_to_Sigma(t_2c_Gocc, t_3c_x_W, t_2c_Sigma_neg_tau, i_atoms, j_atoms, &
1824 : qs_env, bs_env, occ=.TRUE., vir=.FALSE., clear_W=.FALSE., &
1825 206 : can_skip=bs_env%skip_Sigma_occ(i_intval_idx, j_intval_idx))
1826 :
1827 : ! Σ_λσ(iτ,k=0) = sum_νQ M_νσQ(iτ) sum_µ (λµ|Q) G^vir_µν(i|τ|) for τ > 0
1828 : CALL contract_to_Sigma(t_2c_Gvir, t_3c_x_W, t_2c_Sigma_pos_tau, i_atoms, j_atoms, &
1829 : qs_env, bs_env, occ=.FALSE., vir=.TRUE., clear_W=.TRUE., &
1830 448 : can_skip=bs_env%skip_Sigma_vir(i_intval_idx, j_intval_idx))
1831 :
1832 : END DO ! j_atoms
1833 : END DO ! i_atoms
1834 :
1835 : ! 4. communicate data tensor t_2c_Sigma (which is local in the subgroup)
1836 : ! to the global dbcsr matrix mat_Sigma_pos/neg_tau (which stores Σ for all iτ)
1837 : CALL local_dbt_to_global_mat(t_2c_Sigma_neg_tau, bs_env%mat_ao_ao_tensor%matrix, &
1838 224 : mat_Sigma_neg_tau(i_t, ispin)%matrix, bs_env%para_env)
1839 : CALL local_dbt_to_global_mat(t_2c_Sigma_pos_tau, bs_env%mat_ao_ao_tensor%matrix, &
1840 224 : mat_Sigma_pos_tau(i_t, ispin)%matrix, bs_env%para_env)
1841 :
1842 : CALL write_matrix(mat_Sigma_pos_tau(i_t, ispin)%matrix, read_write_index, &
1843 224 : bs_env%Sigma_p_name, bs_env%fm_work_mo(1), qs_env)
1844 : CALL write_matrix(mat_Sigma_neg_tau(i_t, ispin)%matrix, read_write_index, &
1845 224 : bs_env%Sigma_n_name, bs_env%fm_work_mo(1), qs_env)
1846 :
1847 608 : IF (bs_env%unit_nr > 0) THEN
1848 : WRITE (bs_env%unit_nr, '(T2,A,I10,A,I3,A,F7.1,A)') &
1849 112 : 'Computed Σ^c(iτ,k=0) for time point ', i_t, ' /', bs_env%num_time_freq_points, &
1850 224 : ', Execution time', m_walltime() - t1, ' s'
1851 : END IF
1852 :
1853 : END DO ! ispin
1854 :
1855 : END DO ! i_t
1856 :
1857 28 : IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
1858 :
1859 : CALL fill_fm_Sigma_c_Gamma_time(fm_Sigma_c_Gamma_time, bs_env, &
1860 28 : mat_Sigma_pos_tau, mat_Sigma_neg_tau)
1861 :
1862 28 : CALL print_skipping(bs_env)
1863 :
1864 : CALL destroy_mat_Sigma_c(t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
1865 : t_2c_Sigma_pos_tau, t_3c_x_W, fm_W_MIC_time, &
1866 28 : mat_Sigma_neg_tau, mat_Sigma_pos_tau)
1867 :
1868 28 : CALL delete_unnecessary_files(bs_env)
1869 :
1870 28 : CALL timestop(handle)
1871 :
1872 56 : END SUBROUTINE get_Sigma_c
1873 :
1874 : ! **************************************************************************************************
1875 : !> \brief ...
1876 : !> \param bs_env ...
1877 : !> \param t_2c_Gocc ...
1878 : !> \param t_2c_Gvir ...
1879 : !> \param t_2c_W ...
1880 : !> \param t_2c_Sigma_neg_tau ...
1881 : !> \param t_2c_Sigma_pos_tau ...
1882 : !> \param t_3c_x_W ...
1883 : !> \param mat_Sigma_neg_tau ...
1884 : !> \param mat_Sigma_pos_tau ...
1885 : ! **************************************************************************************************
1886 28 : SUBROUTINE create_mat_for_Sigma_c(bs_env, t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
1887 : t_2c_Sigma_pos_tau, t_3c_x_W, &
1888 : mat_Sigma_neg_tau, mat_Sigma_pos_tau)
1889 :
1890 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1891 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, t_2c_W, &
1892 : t_2c_Sigma_neg_tau, &
1893 : t_2c_Sigma_pos_tau, t_3c_x_W
1894 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_Sigma_neg_tau, mat_Sigma_pos_tau
1895 :
1896 : CHARACTER(LEN=*), PARAMETER :: routineN = 'create_mat_for_Sigma_c'
1897 :
1898 : INTEGER :: handle, i_t, ispin
1899 :
1900 28 : CALL timeset(routineN, handle)
1901 :
1902 28 : CALL dbt_create(bs_env%t_G, t_2c_Gocc)
1903 28 : CALL dbt_create(bs_env%t_G, t_2c_Gvir)
1904 28 : CALL dbt_create(bs_env%t_W, t_2c_W)
1905 28 : CALL dbt_create(bs_env%t_G, t_2c_Sigma_neg_tau)
1906 28 : CALL dbt_create(bs_env%t_G, t_2c_Sigma_pos_tau)
1907 28 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_W)
1908 :
1909 28 : NULLIFY (mat_Sigma_neg_tau, mat_Sigma_pos_tau)
1910 612 : ALLOCATE (mat_Sigma_neg_tau(bs_env%num_time_freq_points, bs_env%n_spin))
1911 612 : ALLOCATE (mat_Sigma_pos_tau(bs_env%num_time_freq_points, bs_env%n_spin))
1912 :
1913 412 : DO i_t = 1, bs_env%num_time_freq_points
1914 876 : DO ispin = 1, bs_env%n_spin
1915 464 : ALLOCATE (mat_Sigma_neg_tau(i_t, ispin)%matrix)
1916 464 : ALLOCATE (mat_Sigma_pos_tau(i_t, ispin)%matrix)
1917 464 : CALL dbcsr_create(mat_Sigma_neg_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix)
1918 848 : CALL dbcsr_create(mat_Sigma_pos_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix)
1919 : END DO
1920 : END DO
1921 :
1922 28 : CALL timestop(handle)
1923 :
1924 28 : END SUBROUTINE create_mat_for_Sigma_c
1925 :
1926 : ! **************************************************************************************************
1927 : !> \brief ...
1928 : !> \param qs_env ...
1929 : !> \param bs_env ...
1930 : !> \param i_atoms ...
1931 : !> \param j_atoms ...
1932 : !> \param t_3c_x_W ...
1933 : !> \param t_2c_W ...
1934 : ! **************************************************************************************************
1935 224 : SUBROUTINE compute_3c_and_contract_W(qs_env, bs_env, i_atoms, j_atoms, t_3c_x_W, t_2c_W)
1936 :
1937 : TYPE(qs_environment_type), POINTER :: qs_env
1938 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1939 : INTEGER, DIMENSION(2) :: i_atoms, j_atoms
1940 : TYPE(dbt_type) :: t_3c_x_W, t_2c_W
1941 :
1942 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_3c_and_contract_W'
1943 :
1944 : INTEGER :: handle, RI_intval_idx
1945 : INTEGER, DIMENSION(2) :: bounds_j, RI_atoms
1946 3808 : TYPE(dbt_type) :: t_3c_for_W, t_3c_x_W_tmp
1947 :
1948 224 : CALL timeset(routineN, handle)
1949 :
1950 224 : CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_x_W_tmp)
1951 224 : CALL dbt_create(bs_env%t_RI__AO_AO, t_3c_for_W)
1952 :
1953 : bounds_j(1:2) = [bs_env%i_RI_start_from_atom(j_atoms(1)), &
1954 672 : bs_env%i_RI_end_from_atom(j_atoms(2))]
1955 :
1956 448 : DO RI_intval_idx = 1, bs_env%n_intervals_inner_loop_atoms
1957 672 : RI_atoms = bs_env%inner_loop_atom_intervals(1:2, RI_intval_idx)
1958 :
1959 : ! 1. compute 3-center integrals (µν|P) ("|": truncated Coulomb operator)
1960 : CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_W, &
1961 224 : atoms_AO_1=i_atoms, atoms_RI=RI_atoms)
1962 :
1963 : ! 2. tensor operation M_νσQ(iτ) = sum_P (νσ|P) W^MIC_PQ(iτ)
1964 : CALL dbt_contract(alpha=1.0_dp, &
1965 : tensor_1=t_2c_W, &
1966 : tensor_2=t_3c_for_W, &
1967 : beta=1.0_dp, &
1968 : tensor_3=t_3c_x_W_tmp, &
1969 : contract_1=[2], notcontract_1=[1], map_1=[1], &
1970 : contract_2=[1], notcontract_2=[2, 3], map_2=[2, 3], &
1971 : bounds_2=bounds_j, &
1972 448 : filter_eps=bs_env%eps_filter)
1973 :
1974 : END DO ! RI_atoms
1975 :
1976 : ! 3. reorder tensor
1977 224 : CALL dbt_copy(t_3c_x_W_tmp, t_3c_x_W, order=[1, 2, 3], move_data=.TRUE.)
1978 :
1979 224 : CALL dbt_destroy(t_3c_x_W_tmp)
1980 224 : CALL dbt_destroy(t_3c_for_W)
1981 :
1982 224 : CALL timestop(handle)
1983 :
1984 224 : END SUBROUTINE compute_3c_and_contract_W
1985 :
1986 : ! **************************************************************************************************
1987 : !> \brief ...
1988 : !> \param t_2c_G ...
1989 : !> \param t_3c_x_W ...
1990 : !> \param t_2c_Sigma ...
1991 : !> \param i_atoms ...
1992 : !> \param j_atoms ...
1993 : !> \param qs_env ...
1994 : !> \param bs_env ...
1995 : !> \param occ ...
1996 : !> \param vir ...
1997 : !> \param clear_W ...
1998 : !> \param can_skip ...
1999 : ! **************************************************************************************************
2000 430 : SUBROUTINE contract_to_Sigma(t_2c_G, t_3c_x_W, t_2c_Sigma, i_atoms, j_atoms, qs_env, bs_env, &
2001 : occ, vir, clear_W, can_skip)
2002 : TYPE(dbt_type) :: t_2c_G, t_3c_x_W, t_2c_Sigma
2003 : INTEGER, DIMENSION(2) :: i_atoms, j_atoms
2004 : TYPE(qs_environment_type), POINTER :: qs_env
2005 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2006 : LOGICAL :: occ, vir, clear_W
2007 : LOGICAL, OPTIONAL :: can_skip
2008 :
2009 : CHARACTER(LEN=*), PARAMETER :: routineN = 'contract_to_Sigma'
2010 :
2011 : INTEGER :: handle, inner_loop_atoms_interval_index
2012 : INTEGER(KIND=int_8) :: flop
2013 : INTEGER, DIMENSION(2) :: bounds_i, IL_atoms
2014 : REAL(KIND=dp) :: sign_Sigma
2015 10750 : TYPE(dbt_type) :: t_3c_for_G, t_3c_x_G, t_3c_x_G_2
2016 :
2017 430 : CALL timeset(routineN, handle)
2018 :
2019 430 : CPASSERT(occ .EQV. (.NOT. vir))
2020 430 : IF (occ) sign_Sigma = -1.0_dp
2021 430 : IF (vir) sign_Sigma = 1.0_dp
2022 :
2023 430 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_for_G)
2024 430 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_G)
2025 430 : CALL dbt_create(bs_env%t_RI_AO__AO, t_3c_x_G_2)
2026 :
2027 : bounds_i(1:2) = [bs_env%i_ao_start_from_atom(i_atoms(1)), &
2028 1290 : bs_env%i_ao_end_from_atom(i_atoms(2))]
2029 :
2030 860 : DO inner_loop_atoms_interval_index = 1, bs_env%n_intervals_inner_loop_atoms
2031 1290 : IL_atoms = bs_env%inner_loop_atom_intervals(1:2, inner_loop_atoms_interval_index)
2032 :
2033 : CALL compute_3c_integrals(qs_env, bs_env, t_3c_for_G, &
2034 430 : atoms_RI=j_atoms, atoms_AO_2=IL_atoms)
2035 :
2036 : CALL dbt_contract(alpha=1.0_dp, &
2037 : tensor_1=t_2c_G, &
2038 : tensor_2=t_3c_for_G, &
2039 : beta=1.0_dp, &
2040 : tensor_3=t_3c_x_G, &
2041 : contract_1=[2], notcontract_1=[1], map_1=[3], &
2042 : contract_2=[3], notcontract_2=[1, 2], map_2=[1, 2], &
2043 : bounds_2=bounds_i, &
2044 860 : filter_eps=bs_env%eps_filter)
2045 :
2046 : END DO ! IL_atoms
2047 :
2048 430 : CALL dbt_copy(t_3c_x_G, t_3c_x_G_2, order=[1, 3, 2], move_data=.TRUE.)
2049 :
2050 : CALL dbt_contract(alpha=sign_Sigma, &
2051 : tensor_1=t_3c_x_W, &
2052 : tensor_2=t_3c_x_G_2, &
2053 : beta=1.0_dp, &
2054 : tensor_3=t_2c_Sigma, &
2055 : contract_1=[1, 2], notcontract_1=[3], map_1=[1], &
2056 : contract_2=[1, 2], notcontract_2=[3], map_2=[2], &
2057 430 : filter_eps=bs_env%eps_filter, move_data=clear_W, flop=flop)
2058 :
2059 430 : IF (PRESENT(can_skip)) THEN
2060 412 : IF (flop == 0_int_8) can_skip = .TRUE.
2061 : END IF
2062 :
2063 430 : CALL dbt_destroy(t_3c_for_G)
2064 430 : CALL dbt_destroy(t_3c_x_G)
2065 430 : CALL dbt_destroy(t_3c_x_G_2)
2066 :
2067 430 : CALL timestop(handle)
2068 :
2069 430 : END SUBROUTINE contract_to_Sigma
2070 :
2071 : ! **************************************************************************************************
2072 : !> \brief ...
2073 : !> \param fm_Sigma_c_Gamma_time ...
2074 : !> \param bs_env ...
2075 : !> \param mat_Sigma_pos_tau ...
2076 : !> \param mat_Sigma_neg_tau ...
2077 : ! **************************************************************************************************
2078 28 : SUBROUTINE fill_fm_Sigma_c_Gamma_time(fm_Sigma_c_Gamma_time, bs_env, &
2079 : mat_Sigma_pos_tau, mat_Sigma_neg_tau)
2080 :
2081 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time
2082 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2083 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_Sigma_pos_tau, mat_Sigma_neg_tau
2084 :
2085 : CHARACTER(LEN=*), PARAMETER :: routineN = 'fill_fm_Sigma_c_Gamma_time'
2086 :
2087 : INTEGER :: handle, i_t, ispin, pos_neg
2088 :
2089 28 : CALL timeset(routineN, handle)
2090 :
2091 1148 : ALLOCATE (fm_Sigma_c_Gamma_time(bs_env%num_time_freq_points, 2, bs_env%n_spin))
2092 412 : DO i_t = 1, bs_env%num_time_freq_points
2093 876 : DO ispin = 1, bs_env%n_spin
2094 1392 : DO pos_neg = 1, 2
2095 : CALL cp_fm_create(fm_Sigma_c_Gamma_time(i_t, pos_neg, ispin), &
2096 1392 : bs_env%fm_s_Gamma%matrix_struct)
2097 : END DO
2098 : CALL copy_dbcsr_to_fm(mat_Sigma_pos_tau(i_t, ispin)%matrix, &
2099 464 : fm_Sigma_c_Gamma_time(i_t, 1, ispin))
2100 : CALL copy_dbcsr_to_fm(mat_Sigma_neg_tau(i_t, ispin)%matrix, &
2101 848 : fm_Sigma_c_Gamma_time(i_t, 2, ispin))
2102 : END DO
2103 : END DO
2104 :
2105 28 : CALL timestop(handle)
2106 :
2107 28 : END SUBROUTINE fill_fm_Sigma_c_Gamma_time
2108 :
2109 : ! **************************************************************************************************
2110 : !> \brief ...
2111 : !> \param bs_env ...
2112 : ! **************************************************************************************************
2113 28 : SUBROUTINE print_skipping(bs_env)
2114 :
2115 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2116 :
2117 : CHARACTER(LEN=*), PARAMETER :: routineN = 'print_skipping'
2118 :
2119 : INTEGER :: handle, i_intval_idx, j_intval_idx, &
2120 : n_skip
2121 :
2122 28 : CALL timeset(routineN, handle)
2123 :
2124 28 : n_skip = 0
2125 :
2126 56 : DO i_intval_idx = 1, bs_env%n_intervals_i
2127 84 : DO j_intval_idx = 1, bs_env%n_intervals_j
2128 28 : IF (bs_env%skip_Sigma_occ(i_intval_idx, j_intval_idx) .AND. &
2129 28 : bs_env%skip_Sigma_vir(i_intval_idx, j_intval_idx)) THEN
2130 2 : n_skip = n_skip + 1
2131 : END IF
2132 : END DO
2133 : END DO
2134 :
2135 28 : IF (bs_env%unit_nr > 0) THEN
2136 : WRITE (bs_env%unit_nr, '(T2,A,T74,F7.1,A)') &
2137 14 : 'Sparsity of Σ^c(iτ,k=0): Percentage of skipped atom pairs:', &
2138 28 : REAL(100*n_skip, KIND=dp)/REAL(i_intval_idx*j_intval_idx, KIND=dp), ' %'
2139 : END IF
2140 :
2141 28 : CALL timestop(handle)
2142 :
2143 28 : END SUBROUTINE print_skipping
2144 :
2145 : ! **************************************************************************************************
2146 : !> \brief ...
2147 : !> \param t_2c_Gocc ...
2148 : !> \param t_2c_Gvir ...
2149 : !> \param t_2c_W ...
2150 : !> \param t_2c_Sigma_neg_tau ...
2151 : !> \param t_2c_Sigma_pos_tau ...
2152 : !> \param t_3c_x_W ...
2153 : !> \param fm_W_MIC_time ...
2154 : !> \param mat_Sigma_neg_tau ...
2155 : !> \param mat_Sigma_pos_tau ...
2156 : ! **************************************************************************************************
2157 28 : SUBROUTINE destroy_mat_Sigma_c(t_2c_Gocc, t_2c_Gvir, t_2c_W, t_2c_Sigma_neg_tau, &
2158 : t_2c_Sigma_pos_tau, t_3c_x_W, fm_W_MIC_time, &
2159 : mat_Sigma_neg_tau, mat_Sigma_pos_tau)
2160 :
2161 : TYPE(dbt_type) :: t_2c_Gocc, t_2c_Gvir, t_2c_W, &
2162 : t_2c_Sigma_neg_tau, &
2163 : t_2c_Sigma_pos_tau, t_3c_x_W
2164 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
2165 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_Sigma_neg_tau, mat_Sigma_pos_tau
2166 :
2167 : CHARACTER(LEN=*), PARAMETER :: routineN = 'destroy_mat_Sigma_c'
2168 :
2169 : INTEGER :: handle
2170 :
2171 28 : CALL timeset(routineN, handle)
2172 :
2173 28 : CALL dbt_destroy(t_2c_Gocc)
2174 28 : CALL dbt_destroy(t_2c_Gvir)
2175 28 : CALL dbt_destroy(t_2c_W)
2176 28 : CALL dbt_destroy(t_2c_Sigma_neg_tau)
2177 28 : CALL dbt_destroy(t_2c_Sigma_pos_tau)
2178 28 : CALL dbt_destroy(t_3c_x_W)
2179 28 : CALL cp_fm_release(fm_W_MIC_time)
2180 28 : CALL dbcsr_deallocate_matrix_set(mat_Sigma_neg_tau)
2181 28 : CALL dbcsr_deallocate_matrix_set(mat_Sigma_pos_tau)
2182 :
2183 28 : CALL timestop(handle)
2184 :
2185 28 : END SUBROUTINE destroy_mat_Sigma_c
2186 :
2187 : ! **************************************************************************************************
2188 : !> \brief ...
2189 : !> \param bs_env ...
2190 : ! **************************************************************************************************
2191 28 : SUBROUTINE delete_unnecessary_files(bs_env)
2192 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2193 :
2194 : CHARACTER(LEN=*), PARAMETER :: routineN = 'delete_unnecessary_files'
2195 :
2196 : CHARACTER(LEN=default_string_length) :: f_chi, f_W_t, prefix
2197 : INTEGER :: handle, i_t
2198 :
2199 28 : CALL timeset(routineN, handle)
2200 :
2201 28 : prefix = bs_env%prefix
2202 :
2203 412 : DO i_t = 1, bs_env%num_time_freq_points
2204 :
2205 384 : IF (i_t < 10) THEN
2206 240 : WRITE (f_chi, '(3A,I1,A)') TRIM(prefix), bs_env%chi_name, "_00", i_t, ".matrix"
2207 240 : WRITE (f_W_t, '(3A,I1,A)') TRIM(prefix), bs_env%W_time_name, "_00", i_t, ".matrix"
2208 144 : ELSE IF (i_t < 100) THEN
2209 144 : WRITE (f_chi, '(3A,I2,A)') TRIM(prefix), bs_env%chi_name, "_0", i_t, ".matrix"
2210 144 : WRITE (f_W_t, '(3A,I2,A)') TRIM(prefix), bs_env%W_time_name, "_0", i_t, ".matrix"
2211 : ELSE
2212 0 : CPABORT('Please implement more than 99 time/frequency points.')
2213 : END IF
2214 :
2215 384 : CALL safe_delete(f_chi, bs_env)
2216 412 : CALL safe_delete(f_W_t, bs_env)
2217 :
2218 : END DO
2219 :
2220 28 : CALL timestop(handle)
2221 :
2222 28 : END SUBROUTINE delete_unnecessary_files
2223 :
2224 : ! **************************************************************************************************
2225 : !> \brief ...
2226 : !> \param filename ...
2227 : !> \param bs_env ...
2228 : ! **************************************************************************************************
2229 768 : SUBROUTINE safe_delete(filename, bs_env)
2230 : CHARACTER(LEN=*) :: filename
2231 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2232 :
2233 : CHARACTER(LEN=*), PARAMETER :: routineN = 'safe_delete'
2234 :
2235 : INTEGER :: handle
2236 : LOGICAL :: file_exists
2237 :
2238 768 : CALL timeset(routineN, handle)
2239 :
2240 768 : IF (bs_env%para_env%mepos == 0) THEN
2241 :
2242 384 : INQUIRE (file=TRIM(filename), exist=file_exists)
2243 384 : IF (file_exists) CALL mp_file_delete(TRIM(filename))
2244 :
2245 : END IF
2246 :
2247 768 : CALL timestop(handle)
2248 :
2249 768 : END SUBROUTINE safe_delete
2250 :
2251 : ! **************************************************************************************************
2252 : !> \brief ...
2253 : !> \param bs_env ...
2254 : !> \param qs_env ...
2255 : !> \param fm_Sigma_x_Gamma ...
2256 : !> \param fm_Sigma_c_Gamma_time ...
2257 : ! **************************************************************************************************
2258 28 : SUBROUTINE compute_QP_energies(bs_env, qs_env, fm_Sigma_x_Gamma, fm_Sigma_c_Gamma_time)
2259 :
2260 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2261 : TYPE(qs_environment_type), POINTER :: qs_env
2262 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma
2263 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time
2264 :
2265 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_QP_energies'
2266 :
2267 : INTEGER :: handle, ikp, ispin, j_t
2268 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: Sigma_x_ikp_n, V_xc_ikp_n
2269 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: Sigma_c_ikp_n_freq, Sigma_c_ikp_n_time
2270 : TYPE(cp_cfm_type) :: cfm_ks_ikp, cfm_mos_ikp, cfm_s_ikp, &
2271 : cfm_Sigma_x_ikp, cfm_work_ikp
2272 :
2273 28 : CALL timeset(routineN, handle)
2274 :
2275 28 : CALL cp_cfm_create(cfm_mos_ikp, bs_env%fm_s_Gamma%matrix_struct)
2276 28 : CALL cp_cfm_create(cfm_work_ikp, bs_env%fm_s_Gamma%matrix_struct)
2277 : ! JW TODO: fully distribute these arrays at given time; also eigenvalues in bs_env
2278 140 : ALLOCATE (V_xc_ikp_n(bs_env%n_ao), Sigma_x_ikp_n(bs_env%n_ao))
2279 140 : ALLOCATE (Sigma_c_ikp_n_time(bs_env%n_ao, bs_env%num_time_freq_points, 2))
2280 112 : ALLOCATE (Sigma_c_ikp_n_freq(bs_env%n_ao, bs_env%num_time_freq_points, 2))
2281 :
2282 64 : DO ispin = 1, bs_env%n_spin
2283 :
2284 120 : DO ikp = 1, bs_env%nkp_bs_and_DOS
2285 :
2286 : ! 1. get H^KS_µν(k_i) from H^KS_µν(k=0)
2287 : CALL cfm_ikp_from_fm_Gamma(cfm_ks_ikp, bs_env%fm_ks_Gamma(ispin), &
2288 56 : ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2289 :
2290 : ! 2. get S_µν(k_i) from S_µν(k=0)
2291 : CALL cfm_ikp_from_fm_Gamma(cfm_s_ikp, bs_env%fm_s_Gamma, &
2292 56 : ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2293 :
2294 : ! 3. Diagonalize (Roothaan-Hall): H_KS(k_i)*C(k_i) = S(k_i)*C(k_i)*ϵ(k_i)
2295 : CALL cp_cfm_geeig(cfm_ks_ikp, cfm_s_ikp, cfm_mos_ikp, &
2296 56 : bs_env%eigenval_scf(:, ikp, ispin), cfm_work_ikp)
2297 :
2298 : ! 4. V^xc_µν(k=0) -> V^xc_µν(k_i) -> V^xc_nn(k_i)
2299 : CALL to_ikp_and_mo(V_xc_ikp_n, bs_env%fm_V_xc_Gamma(ispin), &
2300 56 : ikp, qs_env, bs_env, cfm_mos_ikp)
2301 :
2302 : ! 5. Σ^x_µν(k=0) -> Σ^x_µν(k_i) -> Σ^x_nn(k_i)
2303 : CALL to_ikp_and_mo(Sigma_x_ikp_n, fm_Sigma_x_Gamma(ispin), &
2304 56 : ikp, qs_env, bs_env, cfm_mos_ikp)
2305 :
2306 : ! 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|)
2307 704 : DO j_t = 1, bs_env%num_time_freq_points
2308 : CALL to_ikp_and_mo(Sigma_c_ikp_n_time(:, j_t, 1), &
2309 : fm_Sigma_c_Gamma_time(j_t, 1, ispin), &
2310 648 : ikp, qs_env, bs_env, cfm_mos_ikp)
2311 : CALL to_ikp_and_mo(Sigma_c_ikp_n_time(:, j_t, 2), &
2312 : fm_Sigma_c_Gamma_time(j_t, 2, ispin), &
2313 704 : ikp, qs_env, bs_env, cfm_mos_ikp)
2314 : END DO
2315 :
2316 : ! 7. Σ^c_nn(k_i,iτ) -> Σ^c_nn(k_i,iω)
2317 56 : CALL time_to_freq(bs_env, Sigma_c_ikp_n_time, Sigma_c_ikp_n_freq, ispin)
2318 :
2319 : ! 8. Analytic continuation Σ^c_nn(k_i,iω) -> Σ^c_nn(k_i,ϵ) and
2320 : ! ϵ_nk_i^GW = ϵ_nk_i^DFT + Σ^c_nn(k_i,ϵ) + Σ^x_nn(k_i) - v^xc_nn(k_i)
2321 : CALL analyt_conti_and_print(bs_env, Sigma_c_ikp_n_freq, Sigma_x_ikp_n, V_xc_ikp_n, &
2322 92 : bs_env%eigenval_scf(:, ikp, ispin), ikp, ispin)
2323 :
2324 : END DO ! ikp_DOS
2325 :
2326 : END DO ! ispin
2327 :
2328 28 : CALL get_all_VBM_CBM_bandgaps(bs_env)
2329 :
2330 28 : CALL cp_fm_release(fm_Sigma_x_Gamma)
2331 28 : CALL cp_fm_release(fm_Sigma_c_Gamma_time)
2332 28 : CALL cp_cfm_release(cfm_ks_ikp)
2333 28 : CALL cp_cfm_release(cfm_s_ikp)
2334 28 : CALL cp_cfm_release(cfm_mos_ikp)
2335 28 : CALL cp_cfm_release(cfm_work_ikp)
2336 28 : CALL cp_cfm_release(cfm_Sigma_x_ikp)
2337 :
2338 28 : CALL timestop(handle)
2339 :
2340 56 : END SUBROUTINE compute_QP_energies
2341 :
2342 : ! **************************************************************************************************
2343 : !> \brief ...
2344 : !> \param array_ikp_n ...
2345 : !> \param fm_Gamma ...
2346 : !> \param ikp ...
2347 : !> \param qs_env ...
2348 : !> \param bs_env ...
2349 : !> \param cfm_mos_ikp ...
2350 : ! **************************************************************************************************
2351 1408 : SUBROUTINE to_ikp_and_mo(array_ikp_n, fm_Gamma, ikp, qs_env, bs_env, cfm_mos_ikp)
2352 :
2353 : REAL(KIND=dp), DIMENSION(:) :: array_ikp_n
2354 : TYPE(cp_fm_type) :: fm_Gamma
2355 : INTEGER :: ikp
2356 : TYPE(qs_environment_type), POINTER :: qs_env
2357 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2358 : TYPE(cp_cfm_type) :: cfm_mos_ikp
2359 :
2360 : CHARACTER(LEN=*), PARAMETER :: routineN = 'to_ikp_and_mo'
2361 :
2362 : INTEGER :: handle
2363 : TYPE(cp_fm_type) :: fm_ikp_mo_re
2364 :
2365 1408 : CALL timeset(routineN, handle)
2366 :
2367 1408 : CALL cp_fm_create(fm_ikp_mo_re, fm_Gamma%matrix_struct)
2368 :
2369 1408 : CALL fm_Gamma_ao_to_cfm_ikp_mo(fm_Gamma, fm_ikp_mo_re, ikp, qs_env, bs_env, cfm_mos_ikp)
2370 :
2371 1408 : CALL cp_fm_get_diag(fm_ikp_mo_re, array_ikp_n)
2372 :
2373 1408 : CALL cp_fm_release(fm_ikp_mo_re)
2374 :
2375 1408 : CALL timestop(handle)
2376 :
2377 1408 : END SUBROUTINE to_ikp_and_mo
2378 :
2379 : ! **************************************************************************************************
2380 : !> \brief ...
2381 : !> \param fm_Gamma ...
2382 : !> \param fm_ikp_mo_re ...
2383 : !> \param ikp ...
2384 : !> \param qs_env ...
2385 : !> \param bs_env ...
2386 : !> \param cfm_mos_ikp ...
2387 : ! **************************************************************************************************
2388 5632 : SUBROUTINE fm_Gamma_ao_to_cfm_ikp_mo(fm_Gamma, fm_ikp_mo_re, ikp, qs_env, bs_env, cfm_mos_ikp)
2389 : TYPE(cp_fm_type) :: fm_Gamma, fm_ikp_mo_re
2390 : INTEGER :: ikp
2391 : TYPE(qs_environment_type), POINTER :: qs_env
2392 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2393 : TYPE(cp_cfm_type) :: cfm_mos_ikp
2394 :
2395 : CHARACTER(LEN=*), PARAMETER :: routineN = 'fm_Gamma_ao_to_cfm_ikp_mo'
2396 :
2397 : INTEGER :: handle, nmo
2398 : TYPE(cp_cfm_type) :: cfm_ikp_ao, cfm_ikp_mo, cfm_tmp
2399 :
2400 1408 : CALL timeset(routineN, handle)
2401 :
2402 1408 : CALL cp_cfm_create(cfm_ikp_ao, fm_Gamma%matrix_struct)
2403 1408 : CALL cp_cfm_create(cfm_ikp_mo, fm_Gamma%matrix_struct)
2404 1408 : CALL cp_cfm_create(cfm_tmp, fm_Gamma%matrix_struct)
2405 :
2406 : ! get cfm_µν(k_i) from fm_µν(k=0)
2407 1408 : CALL cfm_ikp_from_fm_Gamma(cfm_ikp_ao, fm_Gamma, ikp, qs_env, bs_env%kpoints_DOS, "ORB")
2408 :
2409 1408 : nmo = bs_env%n_ao
2410 1408 : CALL parallel_gemm('N', 'N', nmo, nmo, nmo, z_one, cfm_ikp_ao, cfm_mos_ikp, z_zero, cfm_tmp)
2411 1408 : CALL parallel_gemm('C', 'N', nmo, nmo, nmo, z_one, cfm_mos_ikp, cfm_tmp, z_zero, cfm_ikp_mo)
2412 :
2413 1408 : CALL cp_cfm_to_fm(cfm_ikp_mo, fm_ikp_mo_re)
2414 :
2415 1408 : CALL cp_cfm_release(cfm_ikp_mo)
2416 1408 : CALL cp_cfm_release(cfm_ikp_ao)
2417 1408 : CALL cp_cfm_release(cfm_tmp)
2418 :
2419 1408 : CALL timestop(handle)
2420 :
2421 1408 : END SUBROUTINE fm_Gamma_ao_to_cfm_ikp_mo
2422 :
2423 : END MODULE gw_large_cell_gamma
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