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rpa_gw_kpoints_util.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines treating GW and RPA calculations with kpoints
10!> \par History
11!> since 2018 continuous development [J. Wilhelm]
12! **************************************************************************************************
13MODULE rpa_gw_kpoints_util
14 USE cell_types, ONLY: cell_type,&
15 get_cell,&
16 minimum_image_weights
17 USE cp_blacs_env, ONLY: cp_blacs_env_type
18 USE cp_cfm_basic_linalg, ONLY: cp_cfm_add_on_diag,&
19 cp_cfm_get_diag,&
20 cp_cfm_scale_and_add_fm,&
21 cp_cfm_uplo_to_full
22 USE cp_cfm_cholesky, ONLY: cp_cfm_cholesky_decompose,&
23 cp_cfm_cholesky_invert
24 USE cp_cfm_diag, ONLY: cp_cfm_geeig,&
25 cp_cfm_geeig_canon,&
26 cp_cfm_power
27 USE cp_cfm_types, ONLY: cp_cfm_copy_general,&
28 cp_cfm_create,&
29 cp_cfm_get_info,&
30 cp_cfm_release,&
31 cp_cfm_set_all,&
32 cp_cfm_to_cfm,&
33 cp_cfm_type,&
34 cp_fm_to_cfm
35 USE cp_control_types, ONLY: dft_control_type
36 USE cp_dbcsr_api, ONLY: &
37 dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_filter, &
38 dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
39 dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, &
40 dbcsr_release, dbcsr_set, dbcsr_transposed, dbcsr_type, dbcsr_type_no_symmetry
41 USE cp_dbcsr_contrib, ONLY: dbcsr_reserve_all_blocks
42 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
43 copy_fm_to_dbcsr,&
44 dbcsr_allocate_matrix_set
45 USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
46 USE cp_fm_struct, ONLY: cp_fm_struct_type
47 USE cp_fm_types, ONLY: cp_fm_copy_general,&
48 cp_fm_create,&
49 cp_fm_release,&
50 cp_fm_set_all,&
51 cp_fm_type
52 USE gw_utils_fm, ONLY: cfm_contract_aba
53 USE hfx_types, ONLY: hfx_release
54 USE input_constants, ONLY: cholesky_off,&
55 kp_weights_w_auto,&
56 kp_weights_w_tailored,&
57 kp_weights_w_uniform
58 USE kinds, ONLY: dp
59 USE kpoint_methods, ONLY: kpoint_env_initialize,&
60 kpoint_initialize_mo_set,&
61 kpoint_initialize_mos
62 USE kpoint_types, ONLY: get_kpoint_info,&
63 kpoint_env_type,&
64 kpoint_type
65 USE machine, ONLY: m_walltime
66 USE mathconstants, ONLY: gaussi,&
67 twopi,&
68 z_one,&
69 z_zero
70 USE mathlib, ONLY: invmat
71 USE message_passing, ONLY: mp_para_env_type
72 USE parallel_gemm_api, ONLY: parallel_gemm
73 USE particle_types, ONLY: particle_type
74 USE qs_band_structure, ONLY: calculate_kpoints_for_bs
75 USE qs_environment_types, ONLY: get_qs_env,&
76 qs_environment_type
77 USE qs_mo_types, ONLY: get_mo_set
78 USE qs_scf_types, ONLY: qs_scf_env_type
79 USE rpa_gw_im_time_util, ONLY: compute_weight_re_im,&
80 get_atom_index_from_basis_function_index
81 USE rpa_im_time, ONLY: init_cell_index_rpa
82 USE scf_control_types, ONLY: scf_control_type
83 USE time_frequency_grids, ONLY: time_frequency_grid_type
84#include "./base/base_uses.f90"
85
86 IMPLICIT NONE
87
88 PRIVATE
89
90 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rpa_gw_kpoints_util'
91
92 PUBLIC :: invert_eps_compute_w_and_erpa_kp, real_space_to_kpoint_transform_rpa, &
93 get_mat_cell_t_from_mat_gamma, get_bandstruc_and_k_dependent_mos, &
94 compute_wkp_w, mat_kp_from_mat_gamma, cfm_screened_interaction_from_eps_cholesky
95
96CONTAINS
97
98! **************************************************************************************************
99!> \brief Form the screened interaction from a Cholesky-factorized dielectric matrix.
100!> \param eps_chol input Cholesky factor; overwritten by epsilon^-1-Id or Wc
101!> \param B Coulomb factor satisfying V=B^H B
102!> \param Wc optional separate output; if absent, eps_chol is overwritten by Wc
103!> \param n_active optional number of physical rows/columns
104! **************************************************************************************************
105 SUBROUTINE cfm_screened_interaction_from_eps_cholesky(eps_chol, B, Wc, n_active)
106 TYPE(cp_cfm_type), INTENT(INOUT) :: eps_chol
107 TYPE(cp_cfm_type), INTENT(IN) :: b
108 TYPE(cp_cfm_type), INTENT(INOUT), OPTIONAL :: wc
109 INTEGER, INTENT(IN), OPTIONAL :: n_active
110
111 CALL cp_cfm_cholesky_invert(eps_chol)
112 CALL cp_cfm_uplo_to_full(eps_chol)
113 CALL cp_cfm_add_on_diag(eps_chol, -z_one, n_active)
114 CALL cfm_contract_aba(b, eps_chol, wc)
115
116 END SUBROUTINE cfm_screened_interaction_from_eps_cholesky
117
118! **************************************************************************************************
119!> \brief ...
120!> \param dimen_RI ...
121!> \param jquad ...
122!> \param nkp ...
123!> \param count_ev_sc_GW ...
124!> \param para_env ...
125!> \param Erpa ...
126!> \param grid ...
127!> \param wkp_W ...
128!> \param do_gw_im_time ...
129!> \param do_ri_Sigma_x ...
130!> \param do_kpoints_from_Gamma ...
131!> \param cfm_mat_Q ...
132!> \param ikp_local ...
133!> \param mat_P_omega ...
134!> \param mat_P_omega_kp ...
135!> \param qs_env ...
136!> \param eps_filter_im_time ...
137!> \param unit_nr ...
138!> \param kpoints ...
139!> \param cfm_mat_Minv_L_kpoints ...
140!> \param cfm_matrix_L_kpoints ...
141!> \param fm_mat_W ...
142!> \param cfm_mat_RI_global_work ...
143!> \param mat_MinvVMinv ...
144!> \param fm_matrix_Minv ...
145!> \param fm_matrix_Minv_Vtrunc_Minv ...
146! **************************************************************************************************
147 SUBROUTINE invert_eps_compute_w_and_erpa_kp(dimen_RI, jquad, nkp, count_ev_sc_GW, para_env, &
148 Erpa, grid, wkp_W, do_gw_im_time, &
149 do_ri_Sigma_x, do_kpoints_from_Gamma, &
150 cfm_mat_Q, ikp_local, mat_P_omega, mat_P_omega_kp, &
151 qs_env, eps_filter_im_time, unit_nr, kpoints, cfm_mat_Minv_L_kpoints, &
152 cfm_matrix_L_kpoints, fm_mat_W, &
153 cfm_mat_RI_global_work, mat_MinvVMinv, fm_matrix_Minv, &
154 fm_matrix_Minv_Vtrunc_Minv)
155
156 INTEGER, INTENT(IN) :: dimen_ri, jquad, nkp, count_ev_sc_gw
157 TYPE(mp_para_env_type), POINTER :: para_env
158 REAL(kind=dp), INTENT(INOUT) :: erpa
159 TYPE(time_frequency_grid_type), INTENT(IN) :: grid
160 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: wkp_w
161 LOGICAL, INTENT(IN) :: do_gw_im_time, do_ri_sigma_x, &
162 do_kpoints_from_gamma
163 TYPE(cp_cfm_type), INTENT(INOUT) :: cfm_mat_q
164 INTEGER, INTENT(IN) :: ikp_local
165 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(INOUT) :: mat_p_omega, mat_p_omega_kp
166 TYPE(qs_environment_type), POINTER :: qs_env
167 REAL(kind=dp), INTENT(IN) :: eps_filter_im_time
168 INTEGER, INTENT(IN) :: unit_nr
169 TYPE(kpoint_type), POINTER :: kpoints
170 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: cfm_mat_minv_l_kpoints, &
171 cfm_matrix_l_kpoints
172 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: fm_mat_w
173 TYPE(cp_cfm_type) :: cfm_mat_ri_global_work
174 TYPE(dbcsr_p_type), INTENT(IN) :: mat_minvvminv
175 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_minv, &
176 fm_matrix_minv_vtrunc_minv
177
178 CHARACTER(LEN=*), PARAMETER :: routinen = 'invert_eps_compute_W_and_Erpa_kp'
179
180 INTEGER :: handle, ikp, num_integ_points
181 LOGICAL :: do_this_ikp
182 REAL(kind=dp) :: t1, t2
183 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: diag_qomega
184
185 CALL timeset(routinen, handle)
186
187 num_integ_points = SIZE(grid%frequency)
188
189 t1 = m_walltime()
190
191 IF (do_kpoints_from_gamma) THEN
192 CALL get_mat_cell_t_from_mat_gamma(mat_p_omega(jquad, :), qs_env, kpoints, jquad, unit_nr)
193 END IF
194
195 CALL transform_p_from_real_space_to_kpoints(mat_p_omega, mat_p_omega_kp, &
196 kpoints, eps_filter_im_time, jquad)
197
198 ALLOCATE (diag_qomega(dimen_ri))
199
200 IF (unit_nr > 0) WRITE (unit_nr, '(/T3,A,1X,I3)') &
201 'GW_INFO| Computing chi and W frequency point', jquad
202
203 DO ikp = 1, nkp
204
205 ! parallization, we either have all kpoints on all processors or a single kpoint per group
206 do_this_ikp = (ikp_local == -1) .OR. (ikp_local == 0 .AND. ikp == 1) .OR. (ikp_local == ikp)
207 IF (.NOT. do_this_ikp) cycle
208
209 ! 1. remove all spurious negative eigenvalues from P(iw,k), multiplication Q(iw,k) = K^H(k)P(iw,k)K(k)
210 CALL compute_q_kp_rpa(cfm_mat_q, &
211 mat_p_omega_kp, &
212 cfm_mat_minv_l_kpoints(ikp), &
213 cfm_mat_ri_global_work, &
214 ikp, nkp, ikp_local, para_env, &
215 qs_env%mp2_env%ri_rpa_im_time%make_chi_pos_definite)
216
217 ! 2. Cholesky decomposition of Id + Q(iw,k)
218 CALL cholesky_decomp_q(cfm_mat_q, diag_qomega, dimen_ri)
219
220 ! 3. Computing E_c^RPA = E_c^RPA + a_w/N_k*sum_k ln[det(1+Q(iw,k))-Tr(Q(iw,k))]
221 CALL frequency_and_kpoint_integration(erpa, cfm_mat_q, para_env, diag_qomega, &
222 dimen_ri, grid%frequency_weights(jquad), kpoints%wkp(ikp))
223
224 IF (do_gw_im_time) THEN
225
226 ! compute S^-1*V*S^-1 for exchange part of the self-energy in real space as W in real space
227 IF (do_ri_sigma_x .AND. jquad == 1 .AND. count_ev_sc_gw == 1 .AND. do_kpoints_from_gamma) THEN
228
229 CALL dbcsr_set(mat_minvvminv%matrix, 0.0_dp)
230 CALL copy_fm_to_dbcsr(fm_matrix_minv_vtrunc_minv(1, 1), mat_minvvminv%matrix, keep_sparsity=.false.)
231
232 END IF
233 IF (do_kpoints_from_gamma) THEN
234 CALL compute_wc_real_space_tau_gw(fm_mat_w, cfm_mat_q, cfm_matrix_l_kpoints(ikp), &
235 dimen_ri, jquad, &
236 ikp, grid, &
237 ikp_local, para_env, kpoints, qs_env, wkp_w)
238 END IF
239
240 END IF
241 END DO
242
243 ! after the transform of (eps(iw)-1)^-1 from iw to it is done, multiply with V^1/2 to obtain W(it)
244 IF (do_gw_im_time .AND. do_kpoints_from_gamma .AND. jquad == num_integ_points) THEN
245 CALL wc_to_minv_wc_minv(fm_mat_w, fm_matrix_minv, para_env, dimen_ri, num_integ_points)
246 CALL deallocate_kp_matrices(cfm_matrix_l_kpoints, cfm_mat_minv_l_kpoints)
247 END IF
248
249 DEALLOCATE (diag_qomega)
250
251 t2 = m_walltime()
252
253 IF (unit_nr > 0) WRITE (unit_nr, '(T6,A,T56,F25.1)') 'Execution time (s):', t2 - t1
254
255 CALL timestop(handle)
256
257 END SUBROUTINE invert_eps_compute_w_and_erpa_kp
258
259! **************************************************************************************************
260!> \brief ...
261!> \param cfm_matrix_L_kpoints ...
262!> \param cfm_mat_Minv_L_kpoints ...
263! **************************************************************************************************
264 SUBROUTINE deallocate_kp_matrices(cfm_matrix_L_kpoints, cfm_mat_Minv_L_kpoints)
265
266 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: cfm_matrix_l_kpoints, &
267 cfm_mat_minv_l_kpoints
268
269 CHARACTER(LEN=*), PARAMETER :: routinen = 'deallocate_kp_matrices'
270
271 INTEGER :: handle, ikp
272
273 CALL timeset(routinen, handle)
274
275 IF (ALLOCATED(cfm_mat_minv_l_kpoints)) THEN
276 DO ikp = 1, SIZE(cfm_mat_minv_l_kpoints)
277 IF (ASSOCIATED(cfm_mat_minv_l_kpoints(ikp)%matrix_struct)) CALL cp_cfm_release(cfm_mat_minv_l_kpoints(ikp))
278 END DO
279 DEALLOCATE (cfm_mat_minv_l_kpoints)
280 END IF
281 IF (ALLOCATED(cfm_matrix_l_kpoints)) THEN
282 DO ikp = 1, SIZE(cfm_matrix_l_kpoints)
283 IF (ASSOCIATED(cfm_matrix_l_kpoints(ikp)%matrix_struct)) CALL cp_cfm_release(cfm_matrix_l_kpoints(ikp))
284 END DO
285 DEALLOCATE (cfm_matrix_l_kpoints)
286 END IF
287
288 CALL timestop(handle)
289
290 END SUBROUTINE deallocate_kp_matrices
291
292! **************************************************************************************************
293!> \brief ...
294!> \param cfm_mat_Q ...
295!> \param mat_P_omega_kp ...
296!> \param cfm_mat_L ...
297!> \param cfm_mat_RI_global_work ...
298!> \param ikp ...
299!> \param nkp ...
300!> \param ikp_local ...
301!> \param para_env ...
302!> \param make_chi_pos_definite ...
303! **************************************************************************************************
304 SUBROUTINE compute_q_kp_rpa(cfm_mat_Q, mat_P_omega_kp, cfm_mat_L, &
305 cfm_mat_RI_global_work, ikp, nkp, ikp_local, para_env, &
306 make_chi_pos_definite)
307
308 TYPE(cp_cfm_type) :: cfm_mat_q
309 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(INOUT) :: mat_p_omega_kp
310 TYPE(cp_cfm_type) :: cfm_mat_l, cfm_mat_ri_global_work
311 INTEGER, INTENT(IN) :: ikp, nkp, ikp_local
312 TYPE(mp_para_env_type), POINTER :: para_env
313 LOGICAL, INTENT(IN) :: make_chi_pos_definite
314
315 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_Q_kp_RPA'
316
317 INTEGER :: handle
318
319 CALL timeset(routinen, handle)
320
321 ! 1. Convert the dbcsr matrix mat_P_omega_kp (that is chi(k,iw)) to a full matrix and
322 ! distribute it to subgroups
323 CALL mat_p_to_subgroup(mat_p_omega_kp, cfm_mat_ri_global_work, cfm_mat_q, ikp, nkp, ikp_local, para_env)
324
325 ! 2. Remove all negative eigenvalues from chi(k,iw)
326 IF (make_chi_pos_definite) THEN
327 CALL cp_cfm_power(cfm_mat_q, threshold=0.0_dp, exponent=1.0_dp)
328 END IF
329
330 ! Q(iw,k) = L^H(k)*P(iw,k)*L(k)
331 CALL cfm_contract_aba(cfm_mat_l, cfm_mat_q)
332
333 CALL timestop(handle)
334
335 END SUBROUTINE compute_q_kp_rpa
336
337! **************************************************************************************************
338!> \brief ...
339!> \param mat_P_omega_kp ...
340!> \param cfm_mat_RI_global_work ...
341!> \param cfm_mat_Q ...
342!> \param ikp ...
343!> \param nkp ...
344!> \param ikp_local ...
345!> \param para_env ...
346! **************************************************************************************************
347 SUBROUTINE mat_p_to_subgroup(mat_P_omega_kp, cfm_mat_RI_global_work, cfm_mat_Q, ikp, nkp, ikp_local, para_env)
348
349 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(INOUT) :: mat_p_omega_kp
350 TYPE(cp_cfm_type), INTENT(INOUT) :: cfm_mat_ri_global_work, cfm_mat_q
351 INTEGER, INTENT(IN) :: ikp, nkp, ikp_local
352 TYPE(mp_para_env_type), POINTER :: para_env
353
354 CHARACTER(LEN=*), PARAMETER :: routinen = 'mat_P_to_subgroup'
355
356 INTEGER :: handle, jkp
357 TYPE(cp_cfm_type) :: cfm_dummy
358 TYPE(cp_fm_type) :: fm_mat_work
359 TYPE(dbcsr_type), POINTER :: mat_p_omega_im, mat_p_omega_re
360
361 CALL timeset(routinen, handle)
362
363 CALL cp_fm_create(fm_mat_work, cfm_mat_ri_global_work%matrix_struct)
364
365 DO jkp = 1, nkp
366 IF (ikp_local == -1 .AND. jkp /= ikp) cycle
367
368 mat_p_omega_re => mat_p_omega_kp(1, jkp)%matrix
369 CALL cp_fm_set_all(fm_mat_work, 0.0_dp)
370 CALL copy_dbcsr_to_fm(mat_p_omega_re, fm_mat_work)
371 CALL cp_fm_to_cfm(msourcer=fm_mat_work, mtarget=cfm_mat_ri_global_work)
372
373 mat_p_omega_im => mat_p_omega_kp(2, jkp)%matrix
374 CALL cp_fm_set_all(fm_mat_work, 0.0_dp)
375 CALL copy_dbcsr_to_fm(mat_p_omega_im, fm_mat_work)
376 CALL cp_cfm_scale_and_add_fm(z_one, cfm_mat_ri_global_work, gaussi, fm_mat_work)
377
378 IF (ikp_local /= -1) CALL para_env%sync()
379
380 IF (ikp_local == -1 .OR. ikp_local == jkp) THEN
381 CALL cp_cfm_copy_general(cfm_mat_ri_global_work, cfm_mat_q, para_env)
382 ELSE
383 CALL cp_cfm_copy_general(cfm_mat_ri_global_work, cfm_dummy, para_env)
384 END IF
385
386 IF (ikp_local /= -1) CALL para_env%sync()
387 END DO
388
389 CALL cp_fm_release(fm_mat_work)
390 CALL para_env%sync()
391
392 CALL timestop(handle)
393
394 END SUBROUTINE mat_p_to_subgroup
395
396! **************************************************************************************************
397!> \brief ...
398!> \param cfm_mat_Q ...
399!> \param diag_Qomega ...
400!> \param dimen_RI ...
401! **************************************************************************************************
402 SUBROUTINE cholesky_decomp_q(cfm_mat_Q, diag_Qomega, dimen_RI)
403
404 TYPE(cp_cfm_type), INTENT(INOUT) :: cfm_mat_q
405 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: diag_qomega
406 INTEGER, INTENT(IN) :: dimen_ri
407
408 CHARACTER(LEN=*), PARAMETER :: routinen = 'cholesky_decomp_Q'
409
410 INTEGER :: handle, info_chol
411 COMPLEX(KIND=dp), DIMENSION(dimen_RI) :: diag_q
412
413 CALL timeset(routinen, handle)
414
415 ! epsilon = I + Q; the Hermitian Q has a real diagonal for the RPA energy.
416 CALL cp_cfm_get_diag(cfm_mat_q, diag_q, n_active=dimen_ri)
417 diag_qomega = real(diag_q, kind=dp)
418 CALL cp_cfm_add_on_diag(cfm_mat_q, z_one, n_active=dimen_ri)
419
420 CALL cp_cfm_cholesky_decompose(matrix=cfm_mat_q, n=dimen_ri, info_out=info_chol)
421
422 cpassert(info_chol == 0)
423
424 CALL timestop(handle)
425
426 END SUBROUTINE cholesky_decomp_q
427
428! **************************************************************************************************
429!> \brief ...
430!> \param Erpa ...
431!> \param cfm_mat_Q ...
432!> \param para_env ...
433!> \param diag_Qomega ...
434!> \param dimen_RI ...
435!> \param freq_weight ...
436!> \param kp_weight ...
437! **************************************************************************************************
438 SUBROUTINE frequency_and_kpoint_integration(Erpa, cfm_mat_Q, para_env, diag_Qomega, &
439 dimen_RI, freq_weight, kp_weight)
440
441 REAL(kind=dp), INTENT(INOUT) :: erpa
442 TYPE(cp_cfm_type), INTENT(IN) :: cfm_mat_q
443 TYPE(mp_para_env_type), INTENT(IN) :: para_env
444 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: diag_qomega
445 INTEGER, INTENT(IN) :: dimen_ri
446 REAL(kind=dp), INTENT(IN) :: freq_weight, kp_weight
447
448 CHARACTER(LEN=*), PARAMETER :: routinen = 'frequency_and_kpoint_integration'
449
450 INTEGER :: handle, iib
451 COMPLEX(KIND=dp), DIMENSION(dimen_RI) :: diag_chol
452 REAL(kind=dp) :: fcomega
453 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: q_log
454
455 CALL timeset(routinen, handle)
456
457 ALLOCATE (q_log(dimen_ri))
458 ! epsilon = U^H U; log(det(epsilon)) = 2*sum(log(real(U_ii))).
459 CALL cp_cfm_get_diag(cfm_mat_q, diag_chol, n_active=dimen_ri)
460 q_log(:) = 2.0_dp*log(real(diag_chol, kind=dp))
461
462 fcomega = 0.0_dp
463 DO iib = 1, dimen_ri
464 IF (modulo(iib, para_env%num_pe) /= para_env%mepos) cycle
465 fcomega = fcomega + (q_log(iib) - diag_qomega(iib))/2.0_dp
466 END DO
467
468 erpa = erpa + fcomega*freq_weight*kp_weight
469
470 DEALLOCATE (q_log)
471
472 CALL timestop(handle)
473
474 END SUBROUTINE frequency_and_kpoint_integration
475
476! **************************************************************************************************
477!> \brief Split a real Gamma matrix among nearest images using normalized equal weights.
478!> \param mat_P_omega ...
479!> \param qs_env ...
480!> \param kpoints ...
481!> \param jquad ...
482!> \param unit_nr ...
483! **************************************************************************************************
484 SUBROUTINE get_mat_cell_t_from_mat_gamma(mat_P_omega, qs_env, kpoints, jquad, unit_nr)
485 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(IN) :: mat_p_omega
486 TYPE(qs_environment_type), POINTER :: qs_env
487 TYPE(kpoint_type), POINTER :: kpoints
488 INTEGER, INTENT(IN) :: jquad, unit_nr
489
490 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_mat_cell_T_from_mat_gamma'
491
492 INTEGER :: col, handle, i_cell, num_cells_p, row
493 INTEGER, DIMENSION(3) :: periodic
494 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell_p
495 LOGICAL :: found
496 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: weights
497 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block, image_block
498 TYPE(cell_type), POINTER :: cell
499 TYPE(dbcsr_iterator_type) :: iter
500 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
501
502 CALL timeset(routinen, handle)
503
504 NULLIFY (cell, particle_set)
505 CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
506 CALL get_cell(cell=cell, periodic=periodic)
507
508 ! Nearest-neighbour candidate cells depend on periodicity, not on the target k-point mesh.
509 CALL init_cell_index_rpa(2*periodic + 1, kpoints%cell_to_index, kpoints%index_to_cell, cell)
510 index_to_cell_p => kpoints%index_to_cell
511 num_cells_p = SIZE(index_to_cell_p, 2)
512 cpassert(SIZE(mat_p_omega) >= num_cells_p)
513 ALLOCATE (weights(num_cells_p))
514
515 DO i_cell = 2, num_cells_p
516 CALL dbcsr_copy(mat_p_omega(i_cell)%matrix, mat_p_omega(1)%matrix)
517 END DO
518
519 IF (jquad == 1 .AND. unit_nr > 0) THEN
520 WRITE (unit_nr, '(T3,A,T66,ES15.2)') 'GW_INFO| RI regularization parameter: ', &
521 qs_env%mp2_env%ri_rpa_im_time%regularization_RI
522 WRITE (unit_nr, '(T3,A,T66,ES15.2)') 'GW_INFO| eps_eigval_S: ', &
523 qs_env%mp2_env%ri_rpa_im_time%eps_eigval_S
524 IF (qs_env%mp2_env%ri_rpa_im_time%make_chi_pos_definite) THEN
525 WRITE (unit_nr, '(T3,A,T81)') &
526 'GW_INFO| Make chi(iw,k) positive definite? TRUE'
527 ELSE
528 WRITE (unit_nr, '(T3,A,T81)') &
529 'GW_INFO| Make chi(iw,k) positive definite? FALSE'
530 END IF
531 END IF
532
533 CALL dbcsr_iterator_start(iter, mat_p_omega(1)%matrix)
534 DO WHILE (dbcsr_iterator_blocks_left(iter))
535 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
536 CALL minimum_image_weights(particle_set(row)%r, particle_set(col)%r, &
537 cell, index_to_cell_p, weights)
538 ! Keep the Gamma block unchanged until its contributions to all other images are copied.
539 DO i_cell = num_cells_p, 1, -1
540 CALL dbcsr_get_block_p(matrix=mat_p_omega(i_cell)%matrix, row=row, col=col, &
541 block=image_block, found=found)
542 cpassert(found)
543 image_block = weights(i_cell)*data_block
544 END DO
545 END DO
546 CALL dbcsr_iterator_stop(iter)
547
548 CALL timestop(handle)
549
550 END SUBROUTINE get_mat_cell_t_from_mat_gamma
551
552! **************************************************************************************************
553!> \brief ...
554!> \param mat_P_omega ...
555!> \param mat_P_omega_kp ...
556!> \param kpoints ...
557!> \param eps_filter_im_time ...
558!> \param jquad ...
559! **************************************************************************************************
560 SUBROUTINE transform_p_from_real_space_to_kpoints(mat_P_omega, mat_P_omega_kp, &
561 kpoints, eps_filter_im_time, jquad)
562
563 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(INOUT) :: mat_p_omega, mat_p_omega_kp
564 TYPE(kpoint_type), POINTER :: kpoints
565 REAL(kind=dp), INTENT(IN) :: eps_filter_im_time
566 INTEGER, INTENT(IN) :: jquad
567
568 CHARACTER(LEN=*), PARAMETER :: routinen = 'transform_P_from_real_space_to_kpoints'
569
570 INTEGER :: handle, icell, nkp, num_integ_points
571
572 CALL timeset(routinen, handle)
573
574 num_integ_points = SIZE(mat_p_omega, 1)
575 nkp = SIZE(mat_p_omega, 2)
576
577 CALL real_space_to_kpoint_transform_rpa(mat_p_omega_kp(1, :), mat_p_omega_kp(2, :), mat_p_omega(jquad, :), &
578 kpoints, eps_filter_im_time)
579
580 DO icell = 1, SIZE(mat_p_omega, 2)
581 CALL dbcsr_set(mat_p_omega(jquad, icell)%matrix, 0.0_dp)
582 CALL dbcsr_filter(mat_p_omega(jquad, icell)%matrix, 1.0_dp)
583 END DO
584
585 CALL timestop(handle)
586
587 END SUBROUTINE transform_p_from_real_space_to_kpoints
588
589! **************************************************************************************************
590!> \brief ...
591!> \param real_mat_kp ...
592!> \param imag_mat_kp ...
593!> \param mat_real_space ...
594!> \param kpoints ...
595!> \param eps_filter_im_time ...
596!> \param real_mat_real_space ...
597! **************************************************************************************************
598 SUBROUTINE real_space_to_kpoint_transform_rpa(real_mat_kp, imag_mat_kp, mat_real_space, &
599 kpoints, eps_filter_im_time, real_mat_real_space)
600
601 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: real_mat_kp, imag_mat_kp, mat_real_space
602 TYPE(kpoint_type), POINTER :: kpoints
603 REAL(kind=dp), INTENT(IN) :: eps_filter_im_time
604 LOGICAL, INTENT(IN), OPTIONAL :: real_mat_real_space
605
606 CHARACTER(LEN=*), PARAMETER :: routinen = 'real_space_to_kpoint_transform_rpa'
607
608 INTEGER :: handle, i_cell, ik, nkp, num_cells
609 INTEGER, DIMENSION(3) :: cell
610 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
611 LOGICAL :: my_real_mat_real_space
612 REAL(kind=dp) :: arg, coskl, sinkl
613 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
614 TYPE(dbcsr_type) :: mat_work
615
616 CALL timeset(routinen, handle)
617
618 my_real_mat_real_space = .true.
619 IF (PRESENT(real_mat_real_space)) my_real_mat_real_space = real_mat_real_space
620
621 CALL dbcsr_create(matrix=mat_work, &
622 template=real_mat_kp(1)%matrix, &
623 matrix_type=dbcsr_type_no_symmetry)
624 CALL dbcsr_reserve_all_blocks(mat_work)
625 CALL dbcsr_set(mat_work, 0.0_dp)
626
627 ! this kpoint environme t should be the kpoints for D(it) and X(it) created in init_cell_index_rpa
628 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp)
629
630 NULLIFY (index_to_cell)
631 index_to_cell => kpoints%index_to_cell
632
633 num_cells = SIZE(index_to_cell, 2)
634
635 cpassert(SIZE(mat_real_space) >= num_cells/2 + 1)
636
637 DO ik = 1, nkp
638
639 CALL dbcsr_reserve_all_blocks(real_mat_kp(ik)%matrix)
640 CALL dbcsr_reserve_all_blocks(imag_mat_kp(ik)%matrix)
641
642 CALL dbcsr_set(real_mat_kp(ik)%matrix, 0.0_dp)
643 CALL dbcsr_set(imag_mat_kp(ik)%matrix, 0.0_dp)
644
645 DO i_cell = 1, num_cells/2 + 1
646
647 cell(:) = index_to_cell(:, i_cell)
648
649 arg = real(cell(1), dp)*xkp(1, ik) + real(cell(2), dp)*xkp(2, ik) + real(cell(3), dp)*xkp(3, ik)
650 coskl = cos(twopi*arg)
651 sinkl = sin(twopi*arg)
652
653 IF (my_real_mat_real_space) THEN
654 CALL dbcsr_add_local(real_mat_kp(ik)%matrix, mat_real_space(i_cell)%matrix, 1.0_dp, coskl)
655 CALL dbcsr_add_local(imag_mat_kp(ik)%matrix, mat_real_space(i_cell)%matrix, 1.0_dp, sinkl)
656 ELSE
657 CALL dbcsr_add_local(real_mat_kp(ik)%matrix, mat_real_space(i_cell)%matrix, 1.0_dp, -sinkl)
658 CALL dbcsr_add_local(imag_mat_kp(ik)%matrix, mat_real_space(i_cell)%matrix, 1.0_dp, coskl)
659 END IF
660
661 IF (.NOT. (cell(1) == 0 .AND. cell(2) == 0 .AND. cell(3) == 0)) THEN
662
663 CALL dbcsr_transposed(mat_work, mat_real_space(i_cell)%matrix)
664
665 IF (my_real_mat_real_space) THEN
666 CALL dbcsr_add_local(real_mat_kp(ik)%matrix, mat_work, 1.0_dp, coskl)
667 CALL dbcsr_add_local(imag_mat_kp(ik)%matrix, mat_work, 1.0_dp, -sinkl)
668 ELSE
669 ! for an imaginary real-space matrix, we need to consider the imaginary unit
670 ! and we need to take into account that the transposed gives an extra "-" sign
671 ! because the transposed is actually Hermitian conjugate
672 CALL dbcsr_add_local(real_mat_kp(ik)%matrix, mat_work, 1.0_dp, -sinkl)
673 CALL dbcsr_add_local(imag_mat_kp(ik)%matrix, mat_work, 1.0_dp, -coskl)
674 END IF
675
676 CALL dbcsr_set(mat_work, 0.0_dp)
677
678 END IF
679
680 END DO
681
682 CALL dbcsr_filter(real_mat_kp(ik)%matrix, eps_filter_im_time)
683 CALL dbcsr_filter(imag_mat_kp(ik)%matrix, eps_filter_im_time)
684
685 END DO
686
687 CALL dbcsr_release(mat_work)
688
689 CALL timestop(handle)
690
691 END SUBROUTINE real_space_to_kpoint_transform_rpa
692
693! **************************************************************************************************
694!> \brief ...
695!> \param mat_a ...
696!> \param mat_b ...
697!> \param alpha ...
698!> \param beta ...
699! **************************************************************************************************
700 SUBROUTINE dbcsr_add_local(mat_a, mat_b, alpha, beta)
701 TYPE(dbcsr_type), INTENT(INOUT) :: mat_a, mat_b
702 REAL(kind=dp), INTENT(IN) :: alpha, beta
703
704 INTEGER :: col, row
705 LOGICAL :: found
706 REAL(kind=dp), DIMENSION(:, :), POINTER :: block_to_compute, data_block
707 TYPE(dbcsr_iterator_type) :: iter
708
709 CALL dbcsr_iterator_start(iter, mat_b)
710 DO WHILE (dbcsr_iterator_blocks_left(iter))
711 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
712
713 NULLIFY (block_to_compute)
714 CALL dbcsr_get_block_p(matrix=mat_a, &
715 row=row, col=col, block=block_to_compute, found=found)
716
717 cpassert(found)
718
719 block_to_compute(:, :) = alpha*block_to_compute(:, :) + beta*data_block(:, :)
720
721 END DO
722 CALL dbcsr_iterator_stop(iter)
723
724 END SUBROUTINE dbcsr_add_local
725
726! **************************************************************************************************
727!> \brief ...
728!> \param fm_mat_W_tau ...
729!> \param cfm_mat_Q ...
730!> \param cfm_mat_L ...
731!> \param dimen_RI ...
732!> \param jquad ...
733!> \param ikp ...
734!> \param grid ...
735!> \param ikp_local ...
736!> \param para_env ...
737!> \param kpoints ...
738!> \param qs_env ...
739!> \param wkp_W ...
740! **************************************************************************************************
741 SUBROUTINE compute_wc_real_space_tau_gw(fm_mat_W_tau, cfm_mat_Q, cfm_mat_L, &
742 dimen_RI, jquad, &
743 ikp, grid, ikp_local, &
744 para_env, kpoints, qs_env, wkp_W)
745
746 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: fm_mat_w_tau
747 TYPE(cp_cfm_type), INTENT(INOUT) :: cfm_mat_q
748 TYPE(cp_cfm_type), INTENT(IN) :: cfm_mat_l
749 INTEGER, INTENT(IN) :: dimen_ri, jquad, ikp
750 TYPE(time_frequency_grid_type), INTENT(IN) :: grid
751 INTEGER, INTENT(IN) :: ikp_local
752 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
753 TYPE(kpoint_type), INTENT(IN), POINTER :: kpoints
754 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
755 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: wkp_w
756
757 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_Wc_real_space_tau_GW'
758
759 INTEGER :: handle, handle2, iatom, iatom_old, iquad, irow, jatom, jatom_old, jcol, jkp, &
760 ncol_local, nkp, nrow_local, num_cells, num_integ_points
761 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_from_ri_index
762 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
763 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
764 REAL(kind=dp) :: contribution, weight, weight_im, &
765 weight_re
766 REAL(kind=dp), DIMENSION(3, 3) :: hmat
767 REAL(kind=dp), DIMENSION(:), POINTER :: wkp
768 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
769 TYPE(cell_type), POINTER :: cell
770 TYPE(cp_cfm_type) :: cfm_mat_work_2
771 TYPE(cp_fm_type) :: fm_dummy, fm_mat_work_global, &
772 fm_mat_work_local
773 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
774
775 CALL timeset(routinen, handle)
776
777 num_integ_points = SIZE(grid%imaginary_time)
778
779 CALL timeset(routinen//"_1", handle2)
780
781 CALL cp_cfm_create(cfm_mat_work_2, cfm_mat_q%matrix_struct)
782 CALL cp_cfm_set_all(cfm_mat_work_2, z_zero)
783
784 CALL cp_fm_create(fm_mat_work_global, fm_mat_w_tau(1)%matrix_struct)
785 CALL cp_fm_set_all(fm_mat_work_global, 0.0_dp)
786
787 CALL cp_fm_create(fm_mat_work_local, cfm_mat_q%matrix_struct)
788 CALL cp_fm_set_all(fm_mat_work_local, 0.0_dp)
789
790 CALL timestop(handle2)
791
792 CALL timeset(routinen//"_2", handle2)
793
794 CALL cfm_screened_interaction_from_eps_cholesky(cfm_mat_q, cfm_mat_l, cfm_mat_work_2, dimen_ri)
795
796 CALL timestop(handle2)
797
798 CALL timeset(routinen//"_4", handle2)
799
800 CALL get_kpoint_info(kpoints, xkp=xkp, wkp=wkp, nkp=nkp)
801 index_to_cell => kpoints%index_to_cell
802 num_cells = SIZE(index_to_cell, 2)
803
804 ALLOCATE (atom_from_ri_index(dimen_ri))
805
806 CALL get_atom_index_from_basis_function_index(qs_env, atom_from_ri_index, dimen_ri, "RI_AUX")
807
808 NULLIFY (cell, particle_set)
809 CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
810 CALL get_cell(cell=cell, h=hmat)
811 iatom_old = 0
812 jatom_old = 0
813
814 CALL cp_cfm_get_info(matrix=cfm_mat_q, &
815 nrow_local=nrow_local, &
816 ncol_local=ncol_local, &
817 row_indices=row_indices, &
818 col_indices=col_indices)
819
820 DO irow = 1, nrow_local
821 DO jcol = 1, ncol_local
822
823 iatom = atom_from_ri_index(row_indices(irow))
824 jatom = atom_from_ri_index(col_indices(jcol))
825
826 IF (iatom /= iatom_old .OR. jatom /= jatom_old) THEN
827
828 ! symmetrize=.FALSE. necessary since we already have a symmetrized index_to_cell
829 CALL compute_weight_re_im(weight_re, weight_im, &
830 num_cells, iatom, jatom, xkp(1:3, ikp), wkp_w(ikp), &
831 cell, index_to_cell, hmat, particle_set)
832
833 iatom_old = iatom
834 jatom_old = jatom
835
836 END IF
837
838 contribution = weight_re*real(cfm_mat_work_2%local_data(irow, jcol)) + &
839 weight_im*aimag(cfm_mat_work_2%local_data(irow, jcol))
840
841 fm_mat_work_local%local_data(irow, jcol) = fm_mat_work_local%local_data(irow, jcol) + contribution
842
843 END DO
844 END DO
845
846 CALL timestop(handle2)
847
848 CALL timeset(routinen//"_5", handle2)
849
850 IF (ikp_local == -1) THEN
851
852 CALL cp_fm_copy_general(fm_mat_work_local, fm_mat_work_global, para_env)
853
854 DO iquad = 1, num_integ_points
855
856 weight = grid%cosine_frequency_to_time(iquad, jquad)
857
858 IF (jquad == 1 .AND. ikp == 1) THEN
859 CALL cp_fm_set_all(matrix=fm_mat_w_tau(iquad), alpha=0.0_dp)
860 END IF
861
862 CALL cp_fm_scale_and_add(alpha=1.0_dp, matrix_a=fm_mat_w_tau(iquad), beta=weight, matrix_b=fm_mat_work_global)
863
864 END DO
865
866 ELSE
867
868 DO jkp = 1, nkp
869
870 CALL para_env%sync()
871
872 IF (ikp_local == jkp) THEN
873 CALL cp_fm_copy_general(fm_mat_work_local, fm_mat_work_global, para_env)
874 ELSE
875 CALL cp_fm_copy_general(fm_dummy, fm_mat_work_global, para_env)
876 END IF
877
878 CALL para_env%sync()
879
880 DO iquad = 1, num_integ_points
881
882 weight = grid%cosine_frequency_to_time(iquad, jquad)
883
884 IF (jquad == 1 .AND. jkp == 1) THEN
885 CALL cp_fm_set_all(matrix=fm_mat_w_tau(iquad), alpha=0.0_dp)
886 END IF
887
888 CALL cp_fm_scale_and_add(alpha=1.0_dp, matrix_a=fm_mat_w_tau(iquad), beta=weight, &
889 matrix_b=fm_mat_work_global)
890
891 END DO
892
893 END DO
894
895 END IF
896
897 CALL cp_cfm_release(cfm_mat_work_2)
898 CALL cp_fm_release(fm_mat_work_global)
899 CALL cp_fm_release(fm_mat_work_local)
900
901 DEALLOCATE (atom_from_ri_index)
902
903 CALL timestop(handle2)
904
905 CALL timestop(handle)
906
907 END SUBROUTINE compute_wc_real_space_tau_gw
908
909! **************************************************************************************************
910!> \brief ...
911!> \param fm_mat_W ...
912!> \param fm_matrix_Minv ...
913!> \param para_env ...
914!> \param dimen_RI ...
915!> \param num_integ_points ...
916! **************************************************************************************************
917 SUBROUTINE wc_to_minv_wc_minv(fm_mat_W, fm_matrix_Minv, para_env, dimen_RI, num_integ_points)
918 TYPE(cp_fm_type), DIMENSION(:) :: fm_mat_w
919 TYPE(cp_fm_type), DIMENSION(:, :) :: fm_matrix_minv
920 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
921 INTEGER :: dimen_ri, num_integ_points
922
923 CHARACTER(LEN=*), PARAMETER :: routinen = 'Wc_to_Minv_Wc_Minv'
924
925 INTEGER :: handle, jquad
926 TYPE(cp_fm_type) :: fm_work_minv, fm_work_minv_w
927
928 CALL timeset(routinen, handle)
929
930 CALL cp_fm_create(fm_work_minv, fm_mat_w(1)%matrix_struct)
931 CALL cp_fm_copy_general(fm_matrix_minv(1, 1), fm_work_minv, para_env)
932
933 CALL cp_fm_create(fm_work_minv_w, fm_mat_w(1)%matrix_struct)
934
935 DO jquad = 1, num_integ_points
936
937 CALL parallel_gemm('N', 'N', dimen_ri, dimen_ri, dimen_ri, 1.0_dp, fm_work_minv, fm_mat_w(jquad), &
938 0.0_dp, fm_work_minv_w)
939 CALL parallel_gemm('N', 'N', dimen_ri, dimen_ri, dimen_ri, 1.0_dp, fm_work_minv_w, fm_work_minv, &
940 0.0_dp, fm_mat_w(jquad))
941
942 END DO
943
944 CALL cp_fm_release(fm_work_minv)
945
946 CALL cp_fm_release(fm_work_minv_w)
947
948 CALL timestop(handle)
949
950 END SUBROUTINE wc_to_minv_wc_minv
951
952! **************************************************************************************************
953!> \brief ...
954!> \param qs_env ...
955!> \param wkp_W ...
956!> \param wkp_V ...
957!> \param kpoints ...
958!> \param h_inv ...
959!> \param periodic ...
960! **************************************************************************************************
961 SUBROUTINE compute_wkp_w(qs_env, wkp_W, wkp_V, kpoints, h_inv, periodic)
962
963 TYPE(qs_environment_type), POINTER :: qs_env
964 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
965 INTENT(OUT) :: wkp_w, wkp_v
966 TYPE(kpoint_type), POINTER :: kpoints
967 REAL(kind=dp), DIMENSION(3, 3) :: h_inv
968 INTEGER, DIMENSION(3) :: periodic
969
970 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_wkp_W'
971
972 INTEGER :: handle, i_x, ikp, info, j_y, k_z, &
973 kpoint_weights_w_method, n_x, n_y, &
974 n_z, nkp, nsuperfine, num_lin_eqs
975 REAL(kind=dp) :: exp_kpoints, integral, k_sq, weight
976 REAL(kind=dp), DIMENSION(3) :: k_vec, x_vec
977 REAL(kind=dp), DIMENSION(:), POINTER :: right_side, wkp, wkp_tmp
978 REAL(kind=dp), DIMENSION(:, :), POINTER :: matrix_lin_eqs, xkp
979
980 CALL timeset(routinen, handle)
981
982 kpoint_weights_w_method = qs_env%mp2_env%ri_rpa_im_time%kpoint_weights_W_method
983
984 CALL get_kpoint_info(kpoints, xkp=xkp, wkp=wkp, nkp=nkp)
985
986 ! we determine the kpoint weights of the Monkhors Pack mesh new
987 ! such that the functions 1/k^2, 1/k and const are integrated exactly
988 ! in the Brillouin zone
989 ! this is done by minimizing sum_i |w_i|^2 where w_i are the weights of
990 ! the i-th kpoint under the following constraints:
991 ! 1) 1/k^2, 1/k and const are integrated exactly
992 ! 2) the kpoint weights of kpoints with identical absolute value are
993 ! the same, of e.g. (1/8,3/8,3/8) same weight as for (3/8,1/8,3/8)
994 ! for 1d and 2d materials: we use ordinary Monkhorst-Pack weights, checked
995 ! by SUM(periodic) == 3
996 ALLOCATE (wkp_v(nkp), wkp_w(nkp))
997
998 ! for exchange part of self-energy, we use truncated Coulomb operator that should be fine
999 ! with uniform weights (without k-point extrapolation)
1000 IF (ALLOCATED(qs_env%mp2_env%ri_rpa_im_time%wkp_V)) THEN
1001 wkp_v(:) = qs_env%mp2_env%ri_rpa_im_time%wkp_V(:)
1002 ELSE
1003 wkp_v(:) = wkp(:)
1004 END IF
1005
1006 IF (kpoint_weights_w_method == kp_weights_w_uniform) THEN
1007
1008 ! in the k-point weights wkp, there might be k-point extrapolation included
1009 wkp_w(:) = wkp(:)
1010
1011 ELSE IF (kpoint_weights_w_method == kp_weights_w_tailored .OR. &
1012 kpoint_weights_w_method == kp_weights_w_auto) THEN
1013
1014 IF (kpoint_weights_w_method == kp_weights_w_tailored) THEN
1015 exp_kpoints = qs_env%mp2_env%ri_rpa_im_time%exp_tailored_weights
1016 END IF
1017
1018 IF (kpoint_weights_w_method == kp_weights_w_auto) THEN
1019 IF (sum(periodic) == 2) exp_kpoints = -1.0_dp
1020 END IF
1021
1022 ! first, compute the integral of f(k)=1/k^2 and 1/k on super fine grid
1023 nsuperfine = 500
1024 integral = 0.0_dp
1025
1026 IF (periodic(1) == 1) THEN
1027 n_x = nsuperfine
1028 ELSE
1029 n_x = 1
1030 END IF
1031 IF (periodic(2) == 1) THEN
1032 n_y = nsuperfine
1033 ELSE
1034 n_y = 1
1035 END IF
1036 IF (periodic(3) == 1) THEN
1037 n_z = nsuperfine
1038 ELSE
1039 n_z = 1
1040 END IF
1041
1042 ! actually, there is the factor *det_3x3(h_inv) missing to account for the
1043 ! integration volume but for wkp det_3x3(h_inv) is needed
1044 weight = 1.0_dp/(real(n_x, dp)*real(n_y, dp)*real(n_z, dp))
1045 DO i_x = 1, n_x
1046 DO j_y = 1, n_y
1047 DO k_z = 1, n_z
1048
1049 IF (periodic(1) == 1) THEN
1050 x_vec(1) = (real(i_x - nsuperfine/2, dp) - 0.5_dp)/real(nsuperfine, dp)
1051 ELSE
1052 x_vec(1) = 0.0_dp
1053 END IF
1054 IF (periodic(2) == 1) THEN
1055 x_vec(2) = (real(j_y - nsuperfine/2, dp) - 0.5_dp)/real(nsuperfine, dp)
1056 ELSE
1057 x_vec(2) = 0.0_dp
1058 END IF
1059 IF (periodic(3) == 1) THEN
1060 x_vec(3) = (real(k_z - nsuperfine/2, dp) - 0.5_dp)/real(nsuperfine, dp)
1061 ELSE
1062 x_vec(3) = 0.0_dp
1063 END IF
1064
1065 k_vec = matmul(h_inv(1:3, 1:3), x_vec)
1066 k_sq = k_vec(1)**2 + k_vec(2)**2 + k_vec(3)**2
1067 integral = integral + weight*k_sq**(exp_kpoints*0.5_dp)
1068
1069 END DO
1070 END DO
1071 END DO
1072
1073 num_lin_eqs = nkp + 2
1074
1075 ALLOCATE (matrix_lin_eqs(num_lin_eqs, num_lin_eqs))
1076 matrix_lin_eqs(:, :) = 0.0_dp
1077
1078 DO ikp = 1, nkp
1079
1080 k_vec = matmul(h_inv(1:3, 1:3), xkp(1:3, ikp))
1081 k_sq = k_vec(1)**2 + k_vec(2)**2 + k_vec(3)**2
1082
1083 matrix_lin_eqs(ikp, ikp) = 2.0_dp
1084 matrix_lin_eqs(ikp, nkp + 1) = 1.0_dp
1085 matrix_lin_eqs(nkp + 1, ikp) = 1.0_dp
1086
1087 matrix_lin_eqs(ikp, nkp + 2) = k_sq**(exp_kpoints*0.5_dp)
1088 matrix_lin_eqs(nkp + 2, ikp) = k_sq**(exp_kpoints*0.5_dp)
1089
1090 END DO
1091
1092 CALL invmat(matrix_lin_eqs, info)
1093 ! check whether inversion was successful
1094 cpassert(info == 0)
1095
1096 ALLOCATE (right_side(num_lin_eqs))
1097 right_side = 0.0_dp
1098 right_side(nkp + 1) = 1.0_dp
1099 ! divide integral by two because CP2K k-mesh already considers symmetry k <-> -k
1100 right_side(nkp + 2) = integral
1101
1102 ALLOCATE (wkp_tmp(num_lin_eqs))
1103
1104 wkp_tmp(1:num_lin_eqs) = matmul(matrix_lin_eqs, right_side)
1105
1106 wkp_w(1:nkp) = wkp_tmp(1:nkp)
1107
1108 DEALLOCATE (matrix_lin_eqs, right_side, wkp_tmp)
1109
1110 END IF
1111
1112 CALL timestop(handle)
1113
1114 END SUBROUTINE compute_wkp_w
1115
1116! **************************************************************************************************
1117!> \brief ...
1118!> \param qs_env ...
1119!> \param Eigenval_kp ...
1120! **************************************************************************************************
1121 SUBROUTINE get_bandstruc_and_k_dependent_mos(qs_env, Eigenval_kp)
1122 TYPE(qs_environment_type), POINTER :: qs_env
1123 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: eigenval_kp
1124
1125 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_bandstruc_and_k_dependent_MOs'
1126
1127 INTEGER :: handle, ikp, ispin, nmo, nspins
1128 INTEGER, DIMENSION(3) :: nkp_grid_g
1129 REAL(kind=dp), DIMENSION(:), POINTER :: ev
1130 REAL(kind=dp), DIMENSION(:, :), POINTER :: kpgeneral
1131 TYPE(kpoint_type), POINTER :: kpoints_sigma
1132 TYPE(mp_para_env_type), POINTER :: para_env
1133
1134 CALL timeset(routinen, handle)
1135
1136 NULLIFY (qs_env%mp2_env%ri_rpa_im_time%kpoints_G, &
1137 qs_env%mp2_env%ri_rpa_im_time%kpoints_Sigma, &
1138 qs_env%mp2_env%ri_rpa_im_time%kpoints_Sigma_no_xc, &
1139 para_env)
1140
1141 nkp_grid_g(1:3) = [1, 1, 1]
1142
1143 CALL get_qs_env(qs_env=qs_env, para_env=para_env)
1144
1145 CALL create_kp_and_calc_kp_orbitals(qs_env, qs_env%mp2_env%ri_rpa_im_time%kpoints_G, &
1146 "MONKHORST-PACK", para_env%num_pe, &
1147 mp_grid=nkp_grid_g(1:3))
1148
1149 IF (qs_env%mp2_env%ri_g0w0%do_kpoints_Sigma) THEN
1150
1151 ! set up k-points for GW band structure calculation, will be completed later
1152 CALL get_kpgeneral_for_sigma_kpoints(qs_env, kpgeneral)
1153
1154 CALL create_kp_and_calc_kp_orbitals(qs_env, qs_env%mp2_env%ri_rpa_im_time%kpoints_Sigma, &
1155 "GENERAL", para_env%num_pe, &
1156 kpgeneral=kpgeneral)
1157
1158 CALL create_kp_and_calc_kp_orbitals(qs_env, qs_env%mp2_env%ri_rpa_im_time%kpoints_Sigma_no_xc, &
1159 "GENERAL", para_env%num_pe, &
1160 kpgeneral=kpgeneral, with_xc_terms=.false.)
1161
1162 kpoints_sigma => qs_env%mp2_env%ri_rpa_im_time%kpoints_Sigma
1163 nmo = SIZE(eigenval_kp, 1)
1164 nspins = SIZE(eigenval_kp, 3)
1165
1166 ALLOCATE (qs_env%mp2_env%ri_rpa_im_time%Eigenval_Gamma(nmo))
1167 qs_env%mp2_env%ri_rpa_im_time%Eigenval_Gamma(:) = eigenval_kp(:, 1, 1)
1168
1169 DEALLOCATE (eigenval_kp)
1170
1171 ALLOCATE (eigenval_kp(nmo, kpoints_sigma%nkp, nspins))
1172
1173 DO ikp = 1, kpoints_sigma%nkp
1174
1175 DO ispin = 1, nspins
1176
1177 ev => kpoints_sigma%kp_env(ikp)%kpoint_env%mos(ispin)%eigenvalues
1178
1179 eigenval_kp(:, ikp, ispin) = ev(:)
1180
1181 END DO
1182
1183 END DO
1184
1185 DEALLOCATE (kpgeneral)
1186
1187 END IF
1188
1189 CALL release_hfx_stuff(qs_env)
1190
1191 CALL timestop(handle)
1192
1193 END SUBROUTINE get_bandstruc_and_k_dependent_mos
1194
1195! **************************************************************************************************
1196!> \brief releases part of the given qs_env in order to save memory
1197!> \param qs_env the object to release
1198! **************************************************************************************************
1199 SUBROUTINE release_hfx_stuff(qs_env)
1200 TYPE(qs_environment_type), POINTER :: qs_env
1201
1202 IF (ASSOCIATED(qs_env%x_data) .AND. .NOT. qs_env%mp2_env%ri_g0w0%do_ri_Sigma_x) THEN
1203 CALL hfx_release(qs_env%x_data)
1204 END IF
1205
1206 END SUBROUTINE release_hfx_stuff
1207
1208! **************************************************************************************************
1209!> \brief ...
1210!> \param qs_env ...
1211!> \param kpoints ...
1212!> \param scheme ...
1213!> \param group_size_ext ...
1214!> \param mp_grid ...
1215!> \param kpgeneral ...
1216!> \param with_xc_terms ...
1217!> \param kp_shift ...
1218!> \param gamma_centered ...
1219! **************************************************************************************************
1220 SUBROUTINE create_kp_and_calc_kp_orbitals(qs_env, kpoints, scheme, &
1221 group_size_ext, mp_grid, kpgeneral, with_xc_terms, &
1222 kp_shift, gamma_centered)
1223
1224 TYPE(qs_environment_type), POINTER :: qs_env
1225 TYPE(kpoint_type), POINTER :: kpoints
1226 CHARACTER(LEN=*), INTENT(IN) :: scheme
1227 INTEGER :: group_size_ext
1228 INTEGER, DIMENSION(3), INTENT(IN), OPTIONAL :: mp_grid
1229 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
1230 OPTIONAL :: kpgeneral
1231 LOGICAL, OPTIONAL :: with_xc_terms
1232 REAL(kind=dp), DIMENSION(3), INTENT(IN), OPTIONAL :: kp_shift
1233 LOGICAL, INTENT(IN), OPTIONAL :: gamma_centered
1234
1235 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_kp_and_calc_kp_orbitals'
1236
1237 INTEGER :: handle, i_re_im, ikp, ispin, nkp, nspins
1238 INTEGER, DIMENSION(3) :: periodic
1239 LOGICAL :: my_with_xc_terms
1240 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
1241 TYPE(cell_type), POINTER :: cell
1242 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1243 TYPE(cp_cfm_type) :: cksmat, cmos, csmat, cwork
1244 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
1245 TYPE(cp_fm_type) :: fm_work
1246 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_s_desymm
1247 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_ks_kp, mat_s_kp
1248 TYPE(dft_control_type), POINTER :: dft_control
1249 TYPE(kpoint_env_type), POINTER :: kp
1250 TYPE(mp_para_env_type), POINTER :: para_env
1251 TYPE(qs_scf_env_type), POINTER :: scf_env
1252 TYPE(scf_control_type), POINTER :: scf_control
1253
1254 CALL timeset(routinen, handle)
1255
1256 my_with_xc_terms = .true.
1257 IF (PRESENT(with_xc_terms)) my_with_xc_terms = with_xc_terms
1258
1259 CALL get_qs_env(qs_env, &
1260 para_env=para_env, &
1261 blacs_env=blacs_env, &
1262 matrix_s=matrix_s, &
1263 scf_env=scf_env, &
1264 scf_control=scf_control, &
1265 cell=cell)
1266
1267 ! get kpoints
1268 CALL calculate_kpoints_for_bs(kpoints, scheme, kpgeneral=kpgeneral, mp_grid=mp_grid, &
1269 group_size_ext=group_size_ext, kp_shift=kp_shift, &
1270 gamma_centered=gamma_centered)
1271
1272 CALL kpoint_env_initialize(kpoints, para_env, blacs_env)
1273
1274 ! calculate all MOs that are accessible in the given
1275 ! Gaussian AO basis, therefore nadd=1E10
1276 CALL kpoint_initialize_mos(kpoints, qs_env%mos, 2000000000)
1277 CALL kpoint_initialize_mo_set(kpoints)
1278
1279 CALL get_cell(cell=cell, periodic=periodic)
1280
1281 CALL init_cell_index_rpa(2*periodic + 1, kpoints%cell_to_index, kpoints%index_to_cell, cell)
1282
1283 ! get S(k)
1284 CALL get_qs_env(qs_env, matrix_s=matrix_s, scf_env=scf_env, scf_control=scf_control, dft_control=dft_control)
1285
1286 NULLIFY (matrix_s_desymm)
1287 CALL dbcsr_allocate_matrix_set(matrix_s_desymm, 1)
1288 ALLOCATE (matrix_s_desymm(1)%matrix)
1289 CALL dbcsr_create(matrix=matrix_s_desymm(1)%matrix, template=matrix_s(1)%matrix, &
1290 matrix_type=dbcsr_type_no_symmetry)
1291 CALL dbcsr_desymmetrize(matrix_s(1)%matrix, matrix_s_desymm(1)%matrix)
1292
1293 CALL mat_kp_from_mat_gamma(qs_env, mat_s_kp, matrix_s_desymm(1)%matrix, kpoints, 1)
1294
1295 CALL get_kpoint_info(kpoints, nkp=nkp)
1296
1297 matrix_struct => kpoints%kp_env(1)%kpoint_env%wmat(1, 1)%matrix_struct
1298
1299 CALL cp_cfm_create(cksmat, matrix_struct)
1300 CALL cp_cfm_create(csmat, matrix_struct)
1301 CALL cp_cfm_create(cmos, matrix_struct)
1302 CALL cp_cfm_create(cwork, matrix_struct)
1303 CALL cp_fm_create(fm_work, matrix_struct)
1304
1305 nspins = dft_control%nspins
1306
1307 DO ispin = 1, nspins
1308
1309 ! get H(k)
1310 IF (my_with_xc_terms) THEN
1311 CALL mat_kp_from_mat_gamma(qs_env, mat_ks_kp, qs_env%mp2_env%ri_g0w0%matrix_ks(ispin)%matrix, kpoints, ispin)
1312 ELSE
1313 CALL mat_kp_from_mat_gamma(qs_env, mat_ks_kp, qs_env%mp2_env%ri_g0w0%matrix_sigma_x_minus_vxc(ispin)%matrix, &
1314 kpoints, ispin)
1315 END IF
1316
1317 DO ikp = 1, nkp
1318
1319 CALL copy_dbcsr_to_fm(mat_ks_kp(ikp, 1)%matrix, kpoints%kp_env(ikp)%kpoint_env%wmat(1, ispin))
1320 CALL cp_cfm_scale_and_add_fm(z_zero, cksmat, z_one, kpoints%kp_env(ikp)%kpoint_env%wmat(1, ispin))
1321
1322 CALL copy_dbcsr_to_fm(mat_ks_kp(ikp, 2)%matrix, kpoints%kp_env(ikp)%kpoint_env%wmat(2, ispin))
1323 CALL cp_cfm_scale_and_add_fm(z_one, cksmat, gaussi, kpoints%kp_env(ikp)%kpoint_env%wmat(2, ispin))
1324
1325 CALL copy_dbcsr_to_fm(mat_s_kp(ikp, 1)%matrix, fm_work)
1326 CALL cp_cfm_scale_and_add_fm(z_zero, csmat, z_one, fm_work)
1327
1328 CALL copy_dbcsr_to_fm(mat_s_kp(ikp, 2)%matrix, fm_work)
1329 CALL cp_cfm_scale_and_add_fm(z_one, csmat, gaussi, fm_work)
1330
1331 kp => kpoints%kp_env(ikp)%kpoint_env
1332
1333 CALL get_mo_set(kp%mos(ispin), eigenvalues=eigenvalues)
1334
1335 IF (scf_env%cholesky_method == cholesky_off .OR. &
1336 qs_env%mp2_env%ri_rpa_im_time%make_overlap_mat_ao_pos_definite) THEN
1337 CALL cp_cfm_geeig_canon(cksmat, csmat, cmos, eigenvalues, cwork, scf_control%eps_eigval)
1338 ELSE
1339 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
1340 END IF
1341
1342 CALL cp_cfm_to_cfm(cmos, kp%mos(ispin)%cmo_coeff)
1343
1344 kp%mos(ispin)%eigenvalues = eigenvalues
1345
1346 END DO
1347
1348 END DO
1349
1350 DO ikp = 1, nkp
1351 DO i_re_im = 1, 2
1352 CALL dbcsr_deallocate_matrix(mat_ks_kp(ikp, i_re_im)%matrix)
1353 END DO
1354 END DO
1355 DEALLOCATE (mat_ks_kp)
1356
1357 DO ikp = 1, nkp
1358 DO i_re_im = 1, 2
1359 CALL dbcsr_deallocate_matrix(mat_s_kp(ikp, i_re_im)%matrix)
1360 END DO
1361 END DO
1362 DEALLOCATE (mat_s_kp)
1363
1364 CALL dbcsr_deallocate_matrix(matrix_s_desymm(1)%matrix)
1365 DEALLOCATE (matrix_s_desymm)
1366
1367 CALL cp_cfm_release(cksmat)
1368 CALL cp_cfm_release(csmat)
1369 CALL cp_cfm_release(cwork)
1370 CALL cp_cfm_release(cmos)
1371 CALL cp_fm_release(fm_work)
1372
1373 CALL timestop(handle)
1374
1375 END SUBROUTINE create_kp_and_calc_kp_orbitals
1376
1377! **************************************************************************************************
1378!> \brief ...
1379!> \param qs_env ...
1380!> \param mat_kp ...
1381!> \param mat_gamma ...
1382!> \param kpoints ...
1383!> \param ispin ...
1384!> \param real_mat_real_space ...
1385! **************************************************************************************************
1386 SUBROUTINE mat_kp_from_mat_gamma(qs_env, mat_kp, mat_gamma, kpoints, ispin, real_mat_real_space)
1387
1388 TYPE(qs_environment_type), POINTER :: qs_env
1389 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_kp
1390 TYPE(dbcsr_type) :: mat_gamma
1391 TYPE(kpoint_type), POINTER :: kpoints
1392 INTEGER :: ispin
1393 LOGICAL, INTENT(IN), OPTIONAL :: real_mat_real_space
1394
1395 CHARACTER(LEN=*), PARAMETER :: routinen = 'mat_kp_from_mat_gamma'
1396
1397 INTEGER :: handle, i_cell, i_re_im, ikp, nkp, &
1398 num_cells
1399 INTEGER, DIMENSION(3) :: periodic
1400 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1401 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
1402 TYPE(cell_type), POINTER :: cell
1403 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_real_space
1404
1405 CALL timeset(routinen, handle)
1406
1407 CALL get_qs_env(qs_env, cell=cell)
1408 CALL get_cell(cell=cell, periodic=periodic)
1409 num_cells = 3**(periodic(1) + periodic(2) + periodic(3))
1410
1411 NULLIFY (mat_real_space)
1412 CALL dbcsr_allocate_matrix_set(mat_real_space, num_cells)
1413 DO i_cell = 1, num_cells
1414 ALLOCATE (mat_real_space(i_cell)%matrix)
1415 CALL dbcsr_create(matrix=mat_real_space(i_cell)%matrix, &
1416 template=mat_gamma)
1417 CALL dbcsr_reserve_all_blocks(mat_real_space(i_cell)%matrix)
1418 CALL dbcsr_set(mat_real_space(i_cell)%matrix, 0.0_dp)
1419 END DO
1420
1421 CALL dbcsr_copy(mat_real_space(1)%matrix, mat_gamma)
1422
1423 CALL get_mat_cell_t_from_mat_gamma(mat_real_space, qs_env, kpoints, 2, 0)
1424
1425 NULLIFY (xkp, cell_to_index)
1426 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, cell_to_index=cell_to_index)
1427
1428 IF (ispin == 1) THEN
1429 NULLIFY (mat_kp)
1430 CALL dbcsr_allocate_matrix_set(mat_kp, nkp, 2)
1431 DO ikp = 1, nkp
1432 DO i_re_im = 1, 2
1433 ALLOCATE (mat_kp(ikp, i_re_im)%matrix)
1434 CALL dbcsr_create(matrix=mat_kp(ikp, i_re_im)%matrix, template=mat_gamma)
1435 CALL dbcsr_reserve_all_blocks(mat_kp(ikp, i_re_im)%matrix)
1436 CALL dbcsr_set(mat_kp(ikp, i_re_im)%matrix, 0.0_dp)
1437 END DO
1438 END DO
1439 END IF
1440
1441 IF (PRESENT(real_mat_real_space)) THEN
1442 CALL real_space_to_kpoint_transform_rpa(mat_kp(:, 1), mat_kp(:, 2), mat_real_space, kpoints, 0.0_dp, &
1443 real_mat_real_space)
1444 ELSE
1445 CALL real_space_to_kpoint_transform_rpa(mat_kp(:, 1), mat_kp(:, 2), mat_real_space, kpoints, 0.0_dp)
1446 END IF
1447
1448 DO i_cell = 1, num_cells
1449 CALL dbcsr_deallocate_matrix(mat_real_space(i_cell)%matrix)
1450 END DO
1451 DEALLOCATE (mat_real_space)
1452
1453 CALL timestop(handle)
1454
1455 END SUBROUTINE mat_kp_from_mat_gamma
1456
1457! **************************************************************************************************
1458!> \brief ...
1459!> \param qs_env ...
1460!> \param kpgeneral ...
1461! **************************************************************************************************
1462 SUBROUTINE get_kpgeneral_for_sigma_kpoints(qs_env, kpgeneral)
1463 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1464 REAL(kind=dp), DIMENSION(:, :), POINTER :: kpgeneral
1465
1466 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_kpgeneral_for_Sigma_kpoints'
1467
1468 INTEGER :: handle, i_kp_in_kp_line, i_special_kp, &
1469 i_x, ikk, j_y, k_z, n_kp_in_kp_line, &
1470 n_special_kp
1471 INTEGER, DIMENSION(:), POINTER :: nkp_grid
1472
1473 CALL timeset(routinen, handle)
1474
1475 n_special_kp = qs_env%mp2_env%ri_g0w0%n_special_kp
1476 n_kp_in_kp_line = qs_env%mp2_env%ri_g0w0%n_kp_in_kp_line
1477 IF (n_special_kp > 0) THEN
1478 qs_env%mp2_env%ri_g0w0%nkp_self_energy_special_kp = n_kp_in_kp_line*(n_special_kp - 1) + 1
1479 ELSE
1480 qs_env%mp2_env%ri_g0w0%nkp_self_energy_special_kp = 0
1481 END IF
1482
1483 qs_env%mp2_env%ri_g0w0%nkp_self_energy_monkh_pack = qs_env%mp2_env%ri_g0w0%kp_grid_Sigma(1)* &
1484 qs_env%mp2_env%ri_g0w0%kp_grid_Sigma(2)* &
1485 qs_env%mp2_env%ri_g0w0%kp_grid_Sigma(3)
1486
1487 qs_env%mp2_env%ri_g0w0%nkp_self_energy = qs_env%mp2_env%ri_g0w0%nkp_self_energy_special_kp + &
1488 qs_env%mp2_env%ri_g0w0%nkp_self_energy_monkh_pack
1489
1490 ALLOCATE (kpgeneral(3, qs_env%mp2_env%ri_g0w0%nkp_self_energy))
1491
1492 IF (n_special_kp > 0) THEN
1493
1494 kpgeneral(1:3, 1) = qs_env%mp2_env%ri_g0w0%xkp_special_kp(1:3, 1)
1495
1496 ikk = 1
1497
1498 DO i_special_kp = 2, n_special_kp
1499 DO i_kp_in_kp_line = 1, n_kp_in_kp_line
1500
1501 ikk = ikk + 1
1502 kpgeneral(1:3, ikk) = qs_env%mp2_env%ri_g0w0%xkp_special_kp(1:3, i_special_kp - 1) + &
1503 REAL(i_kp_in_kp_line, kind=dp)/real(n_kp_in_kp_line, kind=dp)* &
1504 (qs_env%mp2_env%ri_g0w0%xkp_special_kp(1:3, i_special_kp) - &
1505 qs_env%mp2_env%ri_g0w0%xkp_special_kp(1:3, i_special_kp - 1))
1506
1507 END DO
1508 END DO
1509
1510 ELSE
1511
1512 ikk = 0
1513
1514 END IF
1515
1516 nkp_grid => qs_env%mp2_env%ri_g0w0%kp_grid_Sigma
1517
1518 DO i_x = 1, nkp_grid(1)
1519 DO j_y = 1, nkp_grid(2)
1520 DO k_z = 1, nkp_grid(3)
1521 ikk = ikk + 1
1522 kpgeneral(1, ikk) = real(2*i_x - nkp_grid(1) - 1, kind=dp)/(2._dp*real(nkp_grid(1), kind=dp))
1523 kpgeneral(2, ikk) = real(2*j_y - nkp_grid(2) - 1, kind=dp)/(2._dp*real(nkp_grid(2), kind=dp))
1524 kpgeneral(3, ikk) = real(2*k_z - nkp_grid(3) - 1, kind=dp)/(2._dp*real(nkp_grid(3), kind=dp))
1525 END DO
1526 END DO
1527 END DO
1528
1529 CALL timestop(handle)
1530
1531 END SUBROUTINE get_kpgeneral_for_sigma_kpoints
1532
1533END MODULE rpa_gw_kpoints_util
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:126
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:57
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:96
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::get_cell
subroutine, public get_cell(cell, alpha, beta, gamma, deth, orthorhombic, abc, periodic, h, h_inv, symmetry_id, tag)
Get informations about a simulation cell.
Definition cell_types.F:234
cell_types::minimum_image_weights
subroutine, public minimum_image_weights(ra, rb, cell, index_to_cell, weights)
Distribute an atom-pair contribution equally among its nearest candidate images. Images within 1....
Definition cell_types.F:426
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_cfm_basic_linalg
Basic linear algebra operations for complex full matrices.
Definition cp_cfm_basic_linalg.F:16
cp_cfm_basic_linalg::cp_cfm_scale_and_add_fm
subroutine, public cp_cfm_scale_and_add_fm(alpha, matrix_a, beta, matrix_b)
Scale and add two BLACS matrices (a = alpha*a + beta*b). where b is a real matrix (adapted from cp_cf...
Definition cp_cfm_basic_linalg.F:354
cp_cfm_basic_linalg::cp_cfm_get_diag
subroutine, public cp_cfm_get_diag(matrix, diag, n_active)
returns the diagonal of a complex full matrix: diag(i)= A_{ii}. Each diagonal entry is owned by one p...
Definition cp_cfm_basic_linalg.F:1525
cp_cfm_basic_linalg::cp_cfm_uplo_to_full
subroutine, public cp_cfm_uplo_to_full(matrix, workspace, uplo)
...
Definition cp_cfm_basic_linalg.F:1355
cp_cfm_basic_linalg::cp_cfm_add_on_diag
subroutine, public cp_cfm_add_on_diag(matrix, alpha, n_active)
Adds a scalar to the diagonal of a distributed complex full matrix.
Definition cp_cfm_basic_linalg.F:1471
cp_cfm_cholesky
various cholesky decomposition related routines
Definition cp_cfm_cholesky.F:13
cp_cfm_cholesky::cp_cfm_cholesky_decompose
subroutine, public cp_cfm_cholesky_decompose(matrix, n, info_out)
Used to replace a symmetric positive definite matrix M with its Cholesky decomposition U: M = U^T * U...
Definition cp_cfm_cholesky.F:53
cp_cfm_cholesky::cp_cfm_cholesky_invert
subroutine, public cp_cfm_cholesky_invert(matrix, n, info_out)
Used to replace Cholesky decomposition by the inverse.
Definition cp_cfm_cholesky.F:124
cp_cfm_diag
used for collecting diagonalization schemes available for cp_cfm_type
Definition cp_cfm_diag.F:14
cp_cfm_diag::cp_cfm_geeig_canon
subroutine, public cp_cfm_geeig_canon(amatrix, bmatrix, eigenvectors, eigenvalues, work, epseig, nmo_retained)
General Eigenvalue Problem AX = BXE Use canonical orthogonalization.
Definition cp_cfm_diag.F:686
cp_cfm_diag::cp_cfm_power
subroutine, public cp_cfm_power(matrix, work, exponent, threshold, n_dependent, verbose, eigvals)
Raise the positive spectral part of a Hermitian matrix to a real power. Eigenmodes with eigenvalues b...
Definition cp_cfm_diag.F:239
cp_cfm_diag::cp_cfm_geeig
subroutine, public cp_cfm_geeig(amatrix, bmatrix, eigenvectors, eigenvalues, work, lowest_subset)
General Eigenvalue Problem AX = BXE Single option version: Cholesky decomposition of B.
Definition cp_cfm_diag.F:439
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_copy_general
subroutine, public cp_cfm_copy_general(source, destination, para_env)
General copy of a cfm matrix to another cfm matrix. Uses non-blocking MPI rather than ScaLAPACK.
Definition cp_cfm_types.F:905
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:183
cp_cfm_types::cp_fm_to_cfm
subroutine, public cp_fm_to_cfm(msourcer, msourcei, mtarget)
Construct a complex full matrix by taking its real and imaginary parts from two separate real-value f...
Definition cp_cfm_types.F:845
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:126
cp_cfm_types::cp_cfm_get_info
subroutine, public cp_cfm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, matrix_struct, para_env)
Returns information about a full matrix.
Definition cp_cfm_types.F:632
cp_cfm_types::cp_cfm_set_all
subroutine, public cp_cfm_set_all(matrix, alpha, beta)
Set all elements of the full matrix to alpha. Besides, set all diagonal matrix elements to beta (if g...
Definition cp_cfm_types.F:203
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_transposed
subroutine, public dbcsr_transposed(transposed, normal, shallow_data_copy, transpose_distribution, use_distribution)
...
Definition cp_dbcsr_api.F:1242
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:235
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:944
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1050
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:525
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:693
cp_dbcsr_api::dbcsr_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset, transposed)
...
Definition cp_dbcsr_api.F:971
cp_dbcsr_api::dbcsr_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:658
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1012
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1142
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_reserve_all_blocks
subroutine, public dbcsr_reserve_all_blocks(matrix)
Reserves all blocks.
Definition cp_dbcsr_contrib.F:300
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm, plan, check_plan)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:344
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:240
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_scale_and_add
subroutine, public cp_fm_scale_and_add(alpha, matrix_a, beta, matrix_b)
calc A <- alpha*A + beta*B optimized for alpha == 1.0 (just add beta*B) and beta == 0....
Definition cp_fm_basic_linalg.F:171
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_copy_general
subroutine, public cp_fm_copy_general(source, destination, para_env)
General copy of a fm matrix to another fm matrix. Uses non-blocking MPI rather than ScaLAPACK.
Definition cp_fm_types.F:1587
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:536
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
gw_utils_fm
Full-matrix operations not provided by the CP2K FM packages.
Definition gw_utils_fm.F:13
gw_utils_fm::cfm_contract_aba
subroutine, public cfm_contract_aba(matrix_a, matrix_b, matrix_c, workspace)
Computes A^H B A for complex full matrices.
Definition gw_utils_fm.F:59
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:16
hfx_types::hfx_release
subroutine, public hfx_release(x_data)
This routine deallocates all data structures
Definition hfx_types.F:1922
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::kp_weights_w_auto
integer, parameter, public kp_weights_w_auto
Definition input_constants.F:1151
input_constants::kp_weights_w_uniform
integer, parameter, public kp_weights_w_uniform
Definition input_constants.F:1151
input_constants::cholesky_off
integer, parameter, public cholesky_off
Definition input_constants.F:206
input_constants::kp_weights_w_tailored
integer, parameter, public kp_weights_w_tailored
Definition input_constants.F:1151
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_initialize_mo_set
subroutine, public kpoint_initialize_mo_set(kpoint)
...
Definition kpoint_methods.F:989
kpoint_methods::kpoint_initialize_mos
subroutine, public kpoint_initialize_mos(kpoint, mos, added_mos, for_aux_fit)
Initialize a set of MOs and density matrix for each kpoint (kpoint group).
Definition kpoint_methods.F:833
kpoint_methods::kpoint_env_initialize
subroutine, public kpoint_env_initialize(kpoint, para_env, blacs_env, with_aux_fit)
Initialize the kpoint environment.
Definition kpoint_methods.F:669
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered, lattice_fft)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:613
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:144
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:144
mathconstants::gaussi
complex(kind=dp), parameter, public gaussi
Definition mathconstants.F:143
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
mathconstants::z_zero
complex(kind=dp), parameter, public z_zero
Definition mathconstants.F:144
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::invmat
subroutine, public invmat(a, info)
returns inverse of matrix using the lapack routines DGETRF and DGETRI
Definition mathlib.F:551
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_band_structure
Calculation of band structures.
Definition qs_band_structure.F:14
qs_band_structure::calculate_kpoints_for_bs
subroutine, public calculate_kpoints_for_bs(kpoint, scheme, group_size_ext, mp_grid, kpgeneral, kp_shift, gamma_centered)
...
Definition qs_band_structure.F:378
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:544
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count, cmo_coeff)
Get the components of a MO set data structure.
Definition qs_mo_types.F:440
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
rpa_gw_im_time_util
Utility routines for RPA and GW with imaginary time.
Definition rpa_gw_im_time_util.F:13
rpa_gw_im_time_util::compute_weight_re_im
subroutine, public compute_weight_re_im(weight_re, weight_im, num_cells, iatom, jatom, xkp, wkp_w, cell, index_to_cell, hmat, particle_set)
...
Definition rpa_gw_im_time_util.F:714
rpa_gw_im_time_util::get_atom_index_from_basis_function_index
subroutine, public get_atom_index_from_basis_function_index(qs_env, atom_from_basis_index, basis_size, basis_type, first_bf_from_atom)
...
Definition rpa_gw_im_time_util.F:659
rpa_gw_kpoints_util
Routines treating GW and RPA calculations with kpoints.
Definition rpa_gw_kpoints_util.F:13
rpa_gw_kpoints_util::get_mat_cell_t_from_mat_gamma
subroutine, public get_mat_cell_t_from_mat_gamma(mat_p_omega, qs_env, kpoints, jquad, unit_nr)
Split a real Gamma matrix among nearest images using normalized equal weights.
Definition rpa_gw_kpoints_util.F:485
rpa_gw_kpoints_util::real_space_to_kpoint_transform_rpa
subroutine, public real_space_to_kpoint_transform_rpa(real_mat_kp, imag_mat_kp, mat_real_space, kpoints, eps_filter_im_time, real_mat_real_space)
...
Definition rpa_gw_kpoints_util.F:600
rpa_gw_kpoints_util::compute_wkp_w
subroutine, public compute_wkp_w(qs_env, wkp_w, wkp_v, kpoints, h_inv, periodic)
...
Definition rpa_gw_kpoints_util.F:962
rpa_gw_kpoints_util::get_bandstruc_and_k_dependent_mos
subroutine, public get_bandstruc_and_k_dependent_mos(qs_env, eigenval_kp)
...
Definition rpa_gw_kpoints_util.F:1122
rpa_gw_kpoints_util::cfm_screened_interaction_from_eps_cholesky
subroutine, public cfm_screened_interaction_from_eps_cholesky(eps_chol, b, wc, n_active)
Form the screened interaction from a Cholesky-factorized dielectric matrix.
Definition rpa_gw_kpoints_util.F:106
rpa_gw_kpoints_util::invert_eps_compute_w_and_erpa_kp
subroutine, public invert_eps_compute_w_and_erpa_kp(dimen_ri, jquad, nkp, count_ev_sc_gw, para_env, erpa, grid, wkp_w, do_gw_im_time, do_ri_sigma_x, do_kpoints_from_gamma, cfm_mat_q, ikp_local, mat_p_omega, mat_p_omega_kp, qs_env, eps_filter_im_time, unit_nr, kpoints, cfm_mat_minv_l_kpoints, cfm_matrix_l_kpoints, fm_mat_w, cfm_mat_ri_global_work, mat_minvvminv, fm_matrix_minv, fm_matrix_minv_vtrunc_minv)
...
Definition rpa_gw_kpoints_util.F:155
rpa_gw_kpoints_util::mat_kp_from_mat_gamma
subroutine, public mat_kp_from_mat_gamma(qs_env, mat_kp, mat_gamma, kpoints, ispin, real_mat_real_space)
...
Definition rpa_gw_kpoints_util.F:1387
rpa_im_time
Routines for low-scaling RPA/GW with imaginary time.
Definition rpa_im_time.F:13
rpa_im_time::init_cell_index_rpa
subroutine, public init_cell_index_rpa(cell_grid, cell_to_index, index_to_cell, cell)
...
Definition rpa_im_time.F:1310
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
time_frequency_grids
Definition and construction of time/frequency grids for correlation methods.
Definition time_frequency_grids.F:13
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:70
cp_control_types::dft_control_type
Definition cp_control_types.F:786
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:188
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
kpoint_types::kpoint_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:94
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:196
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:774
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:223
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:120
scf_control_types::scf_control_type
Definition scf_control_types.F:135
time_frequency_grids::time_frequency_grid_type
Definition time_frequency_grids.F:30