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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 pbc
17 USE cp_blacs_env, ONLY: cp_blacs_env_type
18 USE cp_cfm_basic_linalg, ONLY: cp_cfm_column_scale,&
19 cp_cfm_scale_and_add_fm,&
20 cp_cfm_uplo_to_full
21 USE cp_cfm_cholesky, ONLY: cp_cfm_cholesky_decompose,&
22 cp_cfm_cholesky_invert
23 USE cp_cfm_diag, ONLY: cp_cfm_geeig,&
24 cp_cfm_geeig_canon,&
25 cp_cfm_heevd
26 USE cp_cfm_types, ONLY: cp_cfm_create,&
27 cp_cfm_get_info,&
28 cp_cfm_release,&
29 cp_cfm_set_all,&
30 cp_cfm_to_cfm,&
31 cp_cfm_to_fm,&
32 cp_cfm_type
33 USE cp_control_types, ONLY: dft_control_type
34 USE cp_dbcsr_api, ONLY: &
35 dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_filter, &
36 dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
37 dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, &
38 dbcsr_release, dbcsr_set, dbcsr_transposed, dbcsr_type, dbcsr_type_no_symmetry
39 USE cp_dbcsr_contrib, ONLY: dbcsr_reserve_all_blocks
40 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
41 copy_fm_to_dbcsr,&
42 dbcsr_allocate_matrix_set
43 USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
44 USE cp_fm_struct, ONLY: cp_fm_struct_type
45 USE cp_fm_types, ONLY: cp_fm_copy_general,&
46 cp_fm_create,&
47 cp_fm_release,&
48 cp_fm_set_all,&
49 cp_fm_type
50 USE hfx_types, ONLY: hfx_release
51 USE input_constants, ONLY: cholesky_off,&
52 kp_weights_w_auto,&
53 kp_weights_w_tailored,&
54 kp_weights_w_uniform
55 USE kinds, ONLY: dp
56 USE kpoint_methods, ONLY: kpoint_env_initialize,&
57 kpoint_initialize_mo_set,&
58 kpoint_initialize_mos
59 USE kpoint_types, ONLY: get_kpoint_info,&
60 kpoint_env_type,&
61 kpoint_type
62 USE machine, ONLY: m_walltime
63 USE mathconstants, ONLY: gaussi,&
64 twopi,&
65 z_one,&
66 z_zero
67 USE mathlib, ONLY: invmat
68 USE message_passing, ONLY: mp_para_env_type
69 USE parallel_gemm_api, ONLY: parallel_gemm
70 USE particle_types, ONLY: particle_type
71 USE qs_band_structure, ONLY: calculate_kpoints_for_bs
72 USE qs_environment_types, ONLY: get_qs_env,&
73 qs_environment_type
74 USE qs_mo_types, ONLY: get_mo_set
75 USE qs_scf_types, ONLY: qs_scf_env_type
76 USE rpa_gw_im_time_util, ONLY: compute_weight_re_im,&
77 get_atom_index_from_basis_function_index
78 USE rpa_im_time, ONLY: init_cell_index_rpa
79 USE scf_control_types, ONLY: scf_control_type
80#include "./base/base_uses.f90"
81
82 IMPLICIT NONE
83
84 PRIVATE
85
86 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rpa_gw_kpoints_util'
87
88 PUBLIC :: invert_eps_compute_w_and_erpa_kp, cp_cfm_power, real_space_to_kpoint_transform_rpa, &
89 get_mat_cell_t_from_mat_gamma, get_bandstruc_and_k_dependent_mos, &
90 compute_wkp_w, mat_kp_from_mat_gamma
91
92CONTAINS
93
94! **************************************************************************************************
95!> \brief ...
96!> \param dimen_RI ...
97!> \param num_integ_points ...
98!> \param jquad ...
99!> \param nkp ...
100!> \param count_ev_sc_GW ...
101!> \param para_env ...
102!> \param Erpa ...
103!> \param tau_tj ...
104!> \param tj ...
105!> \param wj ...
106!> \param weights_cos_tf_w_to_t ...
107!> \param wkp_W ...
108!> \param do_gw_im_time ...
109!> \param do_ri_Sigma_x ...
110!> \param do_kpoints_from_Gamma ...
111!> \param cfm_mat_Q ...
112!> \param ikp_local ...
113!> \param mat_P_omega ...
114!> \param mat_P_omega_kp ...
115!> \param qs_env ...
116!> \param eps_filter_im_time ...
117!> \param unit_nr ...
118!> \param kpoints ...
119!> \param fm_mat_Minv_L_kpoints ...
120!> \param fm_matrix_L_kpoints ...
121!> \param fm_mat_W ...
122!> \param fm_mat_RI_global_work ...
123!> \param mat_MinvVMinv ...
124!> \param fm_matrix_Minv ...
125!> \param fm_matrix_Minv_Vtrunc_Minv ...
126! **************************************************************************************************
127 SUBROUTINE invert_eps_compute_w_and_erpa_kp(dimen_RI, num_integ_points, jquad, nkp, count_ev_sc_GW, para_env, &
128 Erpa, tau_tj, tj, wj, weights_cos_tf_w_to_t, wkp_W, do_gw_im_time, &
129 do_ri_Sigma_x, do_kpoints_from_Gamma, &
130 cfm_mat_Q, ikp_local, mat_P_omega, mat_P_omega_kp, &
131 qs_env, eps_filter_im_time, unit_nr, kpoints, fm_mat_Minv_L_kpoints, &
132 fm_matrix_L_kpoints, fm_mat_W, &
133 fm_mat_RI_global_work, mat_MinvVMinv, fm_matrix_Minv, &
134 fm_matrix_Minv_Vtrunc_Minv)
135
136 INTEGER, INTENT(IN) :: dimen_ri, num_integ_points, jquad, nkp, &
137 count_ev_sc_gw
138 TYPE(mp_para_env_type), POINTER :: para_env
139 REAL(kind=dp), INTENT(INOUT) :: erpa
140 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: tau_tj, tj, wj
141 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
142 INTENT(IN) :: weights_cos_tf_w_to_t
143 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: wkp_w
144 LOGICAL, INTENT(IN) :: do_gw_im_time, do_ri_sigma_x, &
145 do_kpoints_from_gamma
146 TYPE(cp_cfm_type), INTENT(IN) :: cfm_mat_q
147 INTEGER, INTENT(IN) :: ikp_local
148 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(INOUT) :: mat_p_omega, mat_p_omega_kp
149 TYPE(qs_environment_type), POINTER :: qs_env
150 REAL(kind=dp), INTENT(IN) :: eps_filter_im_time
151 INTEGER, INTENT(IN) :: unit_nr
152 TYPE(kpoint_type), POINTER :: kpoints
153 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_mat_minv_l_kpoints, &
154 fm_matrix_l_kpoints
155 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: fm_mat_w
156 TYPE(cp_fm_type) :: fm_mat_ri_global_work
157 TYPE(dbcsr_p_type), INTENT(IN) :: mat_minvvminv
158 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_minv, &
159 fm_matrix_minv_vtrunc_minv
160
161 CHARACTER(LEN=*), PARAMETER :: routinen = 'invert_eps_compute_W_and_Erpa_kp'
162
163 INTEGER :: handle, ikp
164 LOGICAL :: do_this_ikp
165 REAL(kind=dp) :: t1, t2
166 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: trace_qomega
167
168 CALL timeset(routinen, handle)
169
170 t1 = m_walltime()
171
172 IF (do_kpoints_from_gamma) THEN
173 CALL get_mat_cell_t_from_mat_gamma(mat_p_omega(jquad, :), qs_env, kpoints, jquad, unit_nr)
174 END IF
175
176 CALL transform_p_from_real_space_to_kpoints(mat_p_omega, mat_p_omega_kp, &
177 kpoints, eps_filter_im_time, jquad)
178
179 ALLOCATE (trace_qomega(dimen_ri))
180
181 IF (unit_nr > 0) WRITE (unit_nr, '(/T3,A,1X,I3)') &
182 'GW_INFO| Computing chi and W frequency point', jquad
183
184 DO ikp = 1, nkp
185
186 ! parallization, we either have all kpoints on all processors or a single kpoint per group
187 do_this_ikp = (ikp_local == -1) .OR. (ikp_local == 0 .AND. ikp == 1) .OR. (ikp_local == ikp)
188 IF (.NOT. do_this_ikp) cycle
189
190 ! 1. remove all spurious negative eigenvalues from P(iw,k), multiplication Q(iw,k) = K^H(k)P(iw,k)K(k)
191 CALL compute_q_kp_rpa(cfm_mat_q, &
192 mat_p_omega_kp, &
193 fm_mat_minv_l_kpoints(ikp, 1), &
194 fm_mat_minv_l_kpoints(ikp, 2), &
195 fm_mat_ri_global_work, &
196 dimen_ri, ikp, nkp, ikp_local, para_env, &
197 qs_env%mp2_env%ri_rpa_im_time%make_chi_pos_definite)
198
199 ! 2. Cholesky decomposition of Id + Q(iw,k)
200 CALL cholesky_decomp_q(cfm_mat_q, para_env, trace_qomega, dimen_ri)
201
202 ! 3. Computing E_c^RPA = E_c^RPA + a_w/N_k*sum_k ln[det(1+Q(iw,k))-Tr(Q(iw,k))]
203 CALL frequency_and_kpoint_integration(erpa, cfm_mat_q, para_env, trace_qomega, &
204 dimen_ri, wj(jquad), kpoints%wkp(ikp))
205
206 IF (do_gw_im_time) THEN
207
208 ! compute S^-1*V*S^-1 for exchange part of the self-energy in real space as W in real space
209 IF (do_ri_sigma_x .AND. jquad == 1 .AND. count_ev_sc_gw == 1 .AND. do_kpoints_from_gamma) THEN
210
211 CALL dbcsr_set(mat_minvvminv%matrix, 0.0_dp)
212 CALL copy_fm_to_dbcsr(fm_matrix_minv_vtrunc_minv(1, 1), mat_minvvminv%matrix, keep_sparsity=.false.)
213
214 END IF
215 IF (do_kpoints_from_gamma) THEN
216 CALL compute_wc_real_space_tau_gw(fm_mat_w, cfm_mat_q, &
217 fm_matrix_l_kpoints(ikp, 1), &
218 fm_matrix_l_kpoints(ikp, 2), &
219 dimen_ri, num_integ_points, jquad, &
220 ikp, tj, tau_tj, weights_cos_tf_w_to_t, &
221 ikp_local, para_env, kpoints, qs_env, wkp_w)
222 END IF
223
224 END IF
225 END DO
226
227 ! after the transform of (eps(iw)-1)^-1 from iw to it is done, multiply with V^1/2 to obtain W(it)
228 IF (do_gw_im_time .AND. do_kpoints_from_gamma .AND. jquad == num_integ_points) THEN
229 CALL wc_to_minv_wc_minv(fm_mat_w, fm_matrix_minv, para_env, dimen_ri, num_integ_points)
230 CALL deallocate_kp_matrices(fm_matrix_l_kpoints, fm_mat_minv_l_kpoints)
231 END IF
232
233 DEALLOCATE (trace_qomega)
234
235 t2 = m_walltime()
236
237 IF (unit_nr > 0) WRITE (unit_nr, '(T6,A,T56,F25.1)') 'Execution time (s):', t2 - t1
238
239 CALL timestop(handle)
240
241 END SUBROUTINE invert_eps_compute_w_and_erpa_kp
242
243! **************************************************************************************************
244!> \brief ...
245!> \param fm_matrix_L_kpoints ...
246!> \param fm_mat_Minv_L_kpoints ...
247! **************************************************************************************************
248 SUBROUTINE deallocate_kp_matrices(fm_matrix_L_kpoints, fm_mat_Minv_L_kpoints)
249
250 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, &
251 fm_mat_minv_l_kpoints
252
253 CHARACTER(LEN=*), PARAMETER :: routinen = 'deallocate_kp_matrices'
254
255 INTEGER :: handle
256
257 CALL timeset(routinen, handle)
258
259 CALL cp_fm_release(fm_mat_minv_l_kpoints)
260 CALL cp_fm_release(fm_matrix_l_kpoints)
261
262 CALL timestop(handle)
263
264 END SUBROUTINE deallocate_kp_matrices
265
266! **************************************************************************************************
267!> \brief ...
268!> \param matrix ...
269!> \param threshold ...
270!> \param exponent ...
271!> \param min_eigval ...
272! **************************************************************************************************
273 SUBROUTINE cp_cfm_power(matrix, threshold, exponent, min_eigval)
274 TYPE(cp_cfm_type), INTENT(INOUT) :: matrix
275 REAL(kind=dp) :: threshold, exponent
276 REAL(kind=dp), OPTIONAL :: min_eigval
277
278 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_cfm_power'
279
280 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues_exponent
281 INTEGER :: handle, i, ncol_global, nrow_global
282 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
283 TYPE(cp_cfm_type) :: cfm_work
284
285 CALL timeset(routinen, handle)
286
287 CALL cp_cfm_create(cfm_work, matrix%matrix_struct)
288 CALL cp_cfm_set_all(cfm_work, z_zero)
289
290 ! Test that matrix is square
291 CALL cp_cfm_get_info(matrix, nrow_global=nrow_global, ncol_global=ncol_global)
292 cpassert(nrow_global == ncol_global)
293 ALLOCATE (eigenvalues(nrow_global), source=0.0_dp)
294 ALLOCATE (eigenvalues_exponent(nrow_global), source=z_zero)
295
296 ! Diagonalize matrix: get eigenvectors and eigenvalues
297 CALL cp_cfm_heevd(matrix, cfm_work, eigenvalues)
298
299 DO i = 1, nrow_global
300 IF (eigenvalues(i) > threshold) THEN
301 eigenvalues_exponent(i) = cmplx((eigenvalues(i))**(0.5_dp*exponent), threshold, kind=dp)
302 ELSE
303 IF (PRESENT(min_eigval)) THEN
304 eigenvalues_exponent(i) = cmplx(min_eigval, 0.0_dp, kind=dp)
305 ELSE
306 eigenvalues_exponent(i) = z_zero
307 END IF
308 END IF
309 END DO
310
311 CALL cp_cfm_column_scale(cfm_work, eigenvalues_exponent)
312
313 CALL parallel_gemm("N", "C", nrow_global, nrow_global, nrow_global, z_one, &
314 cfm_work, cfm_work, z_zero, matrix)
315
316 DEALLOCATE (eigenvalues, eigenvalues_exponent)
317
318 CALL cp_cfm_release(cfm_work)
319
320 CALL timestop(handle)
321
322 END SUBROUTINE cp_cfm_power
323
324! **************************************************************************************************
325!> \brief ...
326!> \param cfm_mat_Q ...
327!> \param mat_P_omega_kp ...
328!> \param fm_mat_L_re ...
329!> \param fm_mat_L_im ...
330!> \param fm_mat_RI_global_work ...
331!> \param dimen_RI ...
332!> \param ikp ...
333!> \param nkp ...
334!> \param ikp_local ...
335!> \param para_env ...
336!> \param make_chi_pos_definite ...
337! **************************************************************************************************
338 SUBROUTINE compute_q_kp_rpa(cfm_mat_Q, mat_P_omega_kp, fm_mat_L_re, fm_mat_L_im, &
339 fm_mat_RI_global_work, dimen_RI, ikp, nkp, ikp_local, para_env, &
340 make_chi_pos_definite)
341
342 TYPE(cp_cfm_type) :: cfm_mat_q
343 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(INOUT) :: mat_p_omega_kp
344 TYPE(cp_fm_type) :: fm_mat_l_re, fm_mat_l_im, &
345 fm_mat_ri_global_work
346 INTEGER, INTENT(IN) :: dimen_ri, ikp, nkp, ikp_local
347 TYPE(mp_para_env_type), POINTER :: para_env
348 LOGICAL, INTENT(IN) :: make_chi_pos_definite
349
350 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_Q_kp_RPA'
351
352 INTEGER :: handle
353 TYPE(cp_cfm_type) :: cfm_mat_l, cfm_mat_work
354 TYPE(cp_fm_type) :: fm_mat_work
355
356 CALL timeset(routinen, handle)
357
358 CALL cp_cfm_create(cfm_mat_work, fm_mat_l_re%matrix_struct)
359 CALL cp_cfm_set_all(cfm_mat_work, z_zero)
360
361 CALL cp_cfm_create(cfm_mat_l, fm_mat_l_re%matrix_struct)
362 CALL cp_cfm_set_all(cfm_mat_l, z_zero)
363
364 CALL cp_fm_create(fm_mat_work, fm_mat_l_re%matrix_struct)
365 CALL cp_fm_set_all(fm_mat_work, 0.0_dp)
366
367 ! 1. Convert the dbcsr matrix mat_P_omega_kp (that is chi(k,iw)) to a full matrix and
368 ! distribute it to subgroups
369 CALL mat_p_to_subgroup(mat_p_omega_kp, fm_mat_ri_global_work, &
370 fm_mat_work, cfm_mat_q, ikp, nkp, ikp_local, para_env)
371
372 ! 2. Remove all negative eigenvalues from chi(k,iw)
373 IF (make_chi_pos_definite) THEN
374 CALL cp_cfm_power(cfm_mat_q, threshold=0.0_dp, exponent=1.0_dp)
375 END IF
376
377 ! 3. Copy fm_mat_L_re and fm_mat_L_re to cfm_mat_L
378 CALL cp_cfm_scale_and_add_fm(z_zero, cfm_mat_l, z_one, fm_mat_l_re)
379 CALL cp_cfm_scale_and_add_fm(z_one, cfm_mat_l, gaussi, fm_mat_l_im)
380
381 ! 4. work = P(iw,k)*L(k)
382 CALL parallel_gemm('N', 'N', dimen_ri, dimen_ri, dimen_ri, z_one, cfm_mat_q, cfm_mat_l, &
383 z_zero, cfm_mat_work)
384
385 ! 5. Q(iw,k) = L^H(k)*work
386 CALL parallel_gemm('C', 'N', dimen_ri, dimen_ri, dimen_ri, z_one, cfm_mat_l, cfm_mat_work, &
387 z_zero, cfm_mat_q)
388
389 CALL cp_cfm_release(cfm_mat_work)
390 CALL cp_cfm_release(cfm_mat_l)
391 CALL cp_fm_release(fm_mat_work)
392
393 CALL timestop(handle)
394
395 END SUBROUTINE compute_q_kp_rpa
396
397! **************************************************************************************************
398!> \brief ...
399!> \param mat_P_omega_kp ...
400!> \param fm_mat_RI_global_work ...
401!> \param fm_mat_work ...
402!> \param cfm_mat_Q ...
403!> \param ikp ...
404!> \param nkp ...
405!> \param ikp_local ...
406!> \param para_env ...
407! **************************************************************************************************
408 SUBROUTINE mat_p_to_subgroup(mat_P_omega_kp, fm_mat_RI_global_work, &
409 fm_mat_work, cfm_mat_Q, ikp, nkp, ikp_local, para_env)
410
411 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(INOUT) :: mat_p_omega_kp
412 TYPE(cp_fm_type), INTENT(INOUT) :: fm_mat_ri_global_work, fm_mat_work
413 TYPE(cp_cfm_type), INTENT(IN) :: cfm_mat_q
414 INTEGER, INTENT(IN) :: ikp, nkp, ikp_local
415 TYPE(mp_para_env_type), POINTER :: para_env
416
417 CHARACTER(LEN=*), PARAMETER :: routinen = 'mat_P_to_subgroup'
418
419 INTEGER :: handle, jkp
420 TYPE(cp_fm_type) :: fm_dummy
421 TYPE(dbcsr_type), POINTER :: mat_p_omega_im, mat_p_omega_re
422
423 CALL timeset(routinen, handle)
424
425 IF (ikp_local == -1) THEN
426
427 mat_p_omega_re => mat_p_omega_kp(1, ikp)%matrix
428 CALL cp_fm_set_all(fm_mat_work, 0.0_dp)
429 CALL copy_dbcsr_to_fm(mat_p_omega_re, fm_mat_work)
430 CALL cp_cfm_scale_and_add_fm(z_zero, cfm_mat_q, z_one, fm_mat_work)
431
432 mat_p_omega_im => mat_p_omega_kp(2, ikp)%matrix
433 CALL cp_fm_set_all(fm_mat_work, 0.0_dp)
434 CALL copy_dbcsr_to_fm(mat_p_omega_im, fm_mat_work)
435 CALL cp_cfm_scale_and_add_fm(z_one, cfm_mat_q, gaussi, fm_mat_work)
436
437 ELSE
438
439 CALL cp_fm_set_all(fm_mat_work, 0.0_dp)
440
441 DO jkp = 1, nkp
442
443 mat_p_omega_re => mat_p_omega_kp(1, jkp)%matrix
444
445 CALL cp_fm_set_all(fm_mat_ri_global_work, 0.0_dp)
446 CALL copy_dbcsr_to_fm(mat_p_omega_re, fm_mat_ri_global_work)
447
448 CALL para_env%sync()
449
450 IF (ikp_local == jkp) THEN
451 CALL cp_fm_copy_general(fm_mat_ri_global_work, fm_mat_work, para_env)
452 ELSE
453 CALL cp_fm_copy_general(fm_mat_ri_global_work, fm_dummy, para_env)
454 END IF
455
456 CALL para_env%sync()
457
458 END DO
459
460 CALL cp_cfm_scale_and_add_fm(z_zero, cfm_mat_q, z_one, fm_mat_work)
461
462 CALL cp_fm_set_all(fm_mat_work, 0.0_dp)
463
464 DO jkp = 1, nkp
465
466 mat_p_omega_im => mat_p_omega_kp(2, jkp)%matrix
467
468 CALL cp_fm_set_all(fm_mat_ri_global_work, 0.0_dp)
469 CALL copy_dbcsr_to_fm(mat_p_omega_im, fm_mat_ri_global_work)
470
471 CALL para_env%sync()
472
473 IF (ikp_local == jkp) THEN
474 CALL cp_fm_copy_general(fm_mat_ri_global_work, fm_mat_work, para_env)
475 ELSE
476 CALL cp_fm_copy_general(fm_mat_ri_global_work, fm_dummy, para_env)
477 END IF
478
479 CALL para_env%sync()
480
481 END DO
482
483 CALL cp_cfm_scale_and_add_fm(z_one, cfm_mat_q, gaussi, fm_mat_work)
484
485 CALL cp_fm_set_all(fm_mat_work, 0.0_dp)
486
487 END IF
488
489 CALL para_env%sync()
490
491 CALL timestop(handle)
492
493 END SUBROUTINE mat_p_to_subgroup
494
495! **************************************************************************************************
496!> \brief ...
497!> \param cfm_mat_Q ...
498!> \param para_env ...
499!> \param trace_Qomega ...
500!> \param dimen_RI ...
501! **************************************************************************************************
502 SUBROUTINE cholesky_decomp_q(cfm_mat_Q, para_env, trace_Qomega, dimen_RI)
503
504 TYPE(cp_cfm_type), INTENT(IN) :: cfm_mat_q
505 TYPE(mp_para_env_type), INTENT(IN) :: para_env
506 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: trace_qomega
507 INTEGER, INTENT(IN) :: dimen_ri
508
509 CHARACTER(LEN=*), PARAMETER :: routinen = 'cholesky_decomp_Q'
510
511 INTEGER :: handle, i_global, iib, info_chol, &
512 j_global, jjb, ncol_local, nrow_local
513 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
514 TYPE(cp_cfm_type) :: cfm_mat_q_tmp, cfm_mat_work
515
516 CALL timeset(routinen, handle)
517
518 CALL cp_cfm_create(cfm_mat_work, cfm_mat_q%matrix_struct)
519 CALL cp_cfm_set_all(cfm_mat_work, z_zero)
520
521 CALL cp_cfm_create(cfm_mat_q_tmp, cfm_mat_q%matrix_struct)
522 CALL cp_cfm_set_all(cfm_mat_q_tmp, z_zero)
523
524 ! get info of fm_mat_Q
525 CALL cp_cfm_get_info(matrix=cfm_mat_q, &
526 nrow_local=nrow_local, &
527 ncol_local=ncol_local, &
528 row_indices=row_indices, &
529 col_indices=col_indices)
530
531 ! calculate the trace of Q and add 1 on the diagonal
532 trace_qomega = 0.0_dp
533!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(jjB,iiB,i_global,j_global) &
534!$OMP SHARED(ncol_local,nrow_local,col_indices,row_indices,trace_Qomega,cfm_mat_Q,dimen_RI)
535 DO jjb = 1, ncol_local
536 j_global = col_indices(jjb)
537 DO iib = 1, nrow_local
538 i_global = row_indices(iib)
539 IF (j_global == i_global .AND. i_global <= dimen_ri) THEN
540 trace_qomega(i_global) = real(cfm_mat_q%local_data(iib, jjb))
541 cfm_mat_q%local_data(iib, jjb) = cfm_mat_q%local_data(iib, jjb) + z_one
542 END IF
543 END DO
544 END DO
545 CALL para_env%sum(trace_qomega)
546
547 CALL cp_cfm_to_cfm(cfm_mat_q, cfm_mat_q_tmp)
548
549 CALL cp_cfm_cholesky_decompose(matrix=cfm_mat_q, n=dimen_ri, info_out=info_chol)
550
551 cpassert(info_chol == 0)
552
553 CALL cp_cfm_release(cfm_mat_work)
554 CALL cp_cfm_release(cfm_mat_q_tmp)
555
556 CALL timestop(handle)
557
558 END SUBROUTINE cholesky_decomp_q
559
560! **************************************************************************************************
561!> \brief ...
562!> \param Erpa ...
563!> \param cfm_mat_Q ...
564!> \param para_env ...
565!> \param trace_Qomega ...
566!> \param dimen_RI ...
567!> \param freq_weight ...
568!> \param kp_weight ...
569! **************************************************************************************************
570 SUBROUTINE frequency_and_kpoint_integration(Erpa, cfm_mat_Q, para_env, trace_Qomega, &
571 dimen_RI, freq_weight, kp_weight)
572
573 REAL(kind=dp), INTENT(INOUT) :: erpa
574 TYPE(cp_cfm_type), INTENT(IN) :: cfm_mat_q
575 TYPE(mp_para_env_type), INTENT(IN) :: para_env
576 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: trace_qomega
577 INTEGER, INTENT(IN) :: dimen_ri
578 REAL(kind=dp), INTENT(IN) :: freq_weight, kp_weight
579
580 CHARACTER(LEN=*), PARAMETER :: routinen = 'frequency_and_kpoint_integration'
581
582 INTEGER :: handle, i_global, iib, j_global, jjb, &
583 ncol_local, nrow_local
584 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
585 REAL(kind=dp) :: fcomega
586 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: q_log
587
588 CALL timeset(routinen, handle)
589
590 ! get info of cholesky_decomposed(fm_mat_Q)
591 CALL cp_cfm_get_info(matrix=cfm_mat_q, &
592 nrow_local=nrow_local, &
593 ncol_local=ncol_local, &
594 row_indices=row_indices, &
595 col_indices=col_indices)
596
597 ALLOCATE (q_log(dimen_ri))
598 q_log = 0.0_dp
599!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(jjB,iiB,i_global,j_global) &
600!$OMP SHARED(ncol_local,nrow_local,col_indices,row_indices,Q_log,cfm_mat_Q,dimen_RI)
601 DO jjb = 1, ncol_local
602 j_global = col_indices(jjb)
603 DO iib = 1, nrow_local
604 i_global = row_indices(iib)
605 IF (j_global == i_global .AND. i_global <= dimen_ri) THEN
606 q_log(i_global) = 2.0_dp*log(real(cfm_mat_q%local_data(iib, jjb)))
607 END IF
608 END DO
609 END DO
610 CALL para_env%sum(q_log)
611
612 fcomega = 0.0_dp
613 DO iib = 1, dimen_ri
614 IF (modulo(iib, para_env%num_pe) /= para_env%mepos) cycle
615 ! FComega=FComega+(LOG(Q_log(iiB))-trace_Qomega(iiB))/2.0_dp
616 fcomega = fcomega + (q_log(iib) - trace_qomega(iib))/2.0_dp
617 END DO
618
619 erpa = erpa + fcomega*freq_weight*kp_weight
620
621 DEALLOCATE (q_log)
622
623 CALL timestop(handle)
624
625 END SUBROUTINE frequency_and_kpoint_integration
626
627! **************************************************************************************************
628!> \brief ...
629!> \param tj_dummy ...
630!> \param tau_tj_dummy ...
631!> \param weights_cos_tf_w_to_t_dummy ...
632! **************************************************************************************************
633 SUBROUTINE get_dummys(tj_dummy, tau_tj_dummy, weights_cos_tf_w_to_t_dummy)
634
635 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
636 INTENT(INOUT) :: tj_dummy, tau_tj_dummy
637 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
638 INTENT(INOUT) :: weights_cos_tf_w_to_t_dummy
639
640 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_dummys'
641
642 INTEGER :: handle
643
644 CALL timeset(routinen, handle)
645
646 ALLOCATE (weights_cos_tf_w_to_t_dummy(1, 1))
647 ALLOCATE (tj_dummy(1))
648 ALLOCATE (tau_tj_dummy(1))
649
650 tj_dummy(1) = 0.0_dp
651 tau_tj_dummy(1) = 0.0_dp
652 weights_cos_tf_w_to_t_dummy(1, 1) = 1.0_dp
653
654 CALL timestop(handle)
655
656 END SUBROUTINE get_dummys
657
658! **************************************************************************************************
659!> \brief ...
660!> \param tj_dummy ...
661!> \param tau_tj_dummy ...
662!> \param weights_cos_tf_w_to_t_dummy ...
663! **************************************************************************************************
664 SUBROUTINE release_dummys(tj_dummy, tau_tj_dummy, weights_cos_tf_w_to_t_dummy)
665
666 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
667 INTENT(INOUT) :: tj_dummy, tau_tj_dummy
668 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
669 INTENT(INOUT) :: weights_cos_tf_w_to_t_dummy
670
671 CHARACTER(LEN=*), PARAMETER :: routinen = 'release_dummys'
672
673 INTEGER :: handle
674
675 CALL timeset(routinen, handle)
676
677 DEALLOCATE (weights_cos_tf_w_to_t_dummy)
678 DEALLOCATE (tj_dummy)
679 DEALLOCATE (tau_tj_dummy)
680
681 CALL timestop(handle)
682
683 END SUBROUTINE release_dummys
684
685! **************************************************************************************************
686!> \brief ...
687!> \param mat_P_omega ...
688!> \param qs_env ...
689!> \param kpoints ...
690!> \param jquad ...
691!> \param unit_nr ...
692! **************************************************************************************************
693 SUBROUTINE get_mat_cell_t_from_mat_gamma(mat_P_omega, qs_env, kpoints, jquad, unit_nr)
694 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(IN) :: mat_p_omega
695 TYPE(qs_environment_type), POINTER :: qs_env
696 TYPE(kpoint_type), POINTER :: kpoints
697 INTEGER, INTENT(IN) :: jquad, unit_nr
698
699 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_mat_cell_T_from_mat_gamma'
700
701 INTEGER :: col, handle, i_cell, i_dim, j_cell, &
702 num_cells_p, num_integ_points, row
703 INTEGER, DIMENSION(3) :: cell_grid_p, periodic
704 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell_p
705 LOGICAL :: i_cell_is_the_minimum_image_cell
706 REAL(kind=dp) :: abs_rab_cell_i, abs_rab_cell_j
707 REAL(kind=dp), DIMENSION(3) :: cell_vector, cell_vector_j, rab_cell_i, &
708 rab_cell_j
709 REAL(kind=dp), DIMENSION(3, 3) :: hmat
710 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block
711 TYPE(cell_type), POINTER :: cell
712 TYPE(dbcsr_iterator_type) :: iter
713 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
714
715 CALL timeset(routinen, handle)
716
717 NULLIFY (cell, particle_set)
718 CALL get_qs_env(qs_env, cell=cell, &
719 particle_set=particle_set)
720 CALL get_cell(cell=cell, h=hmat, periodic=periodic)
721
722 DO i_dim = 1, 3
723 ! we have at most 3 neigboring cells per dimension and at least one because
724 ! the density response at Gamma is only divided to neighboring
725 IF (periodic(i_dim) == 1) THEN
726 cell_grid_p(i_dim) = max(min((kpoints%nkp_grid(i_dim)/2)*2 - 1, 1), 3)
727 ELSE
728 cell_grid_p(i_dim) = 1
729 END IF
730 END DO
731
732 ! overwrite the cell indices in kpoints
733 CALL init_cell_index_rpa(cell_grid_p, kpoints%cell_to_index, kpoints%index_to_cell, cell)
734
735 index_to_cell_p => kpoints%index_to_cell
736
737 num_cells_p = SIZE(index_to_cell_p, 2)
738
739 num_integ_points = SIZE(mat_p_omega, 1)
740
741 ! first, copy the Gamma-only result from mat_P_omega(1) into all other matrices and
742 ! remove the blocks later which do not belong to the cell index
743 DO i_cell = 2, num_cells_p
744 CALL dbcsr_copy(mat_p_omega(i_cell)%matrix, &
745 mat_p_omega(1)%matrix)
746 END DO
747
748 IF (jquad == 1 .AND. unit_nr > 0) THEN
749 WRITE (unit_nr, '(T3,A,T66,ES15.2)') 'GW_INFO| RI regularization parameter: ', &
750 qs_env%mp2_env%ri_rpa_im_time%regularization_RI
751 WRITE (unit_nr, '(T3,A,T66,ES15.2)') 'GW_INFO| eps_eigval_S: ', &
752 qs_env%mp2_env%ri_rpa_im_time%eps_eigval_S
753 IF (qs_env%mp2_env%ri_rpa_im_time%make_chi_pos_definite) THEN
754 WRITE (unit_nr, '(T3,A,T81)') &
755 'GW_INFO| Make chi(iw,k) positive definite? TRUE'
756 ELSE
757 WRITE (unit_nr, '(T3,A,T81)') &
758 'GW_INFO| Make chi(iw,k) positive definite? FALSE'
759 END IF
760
761 END IF
762
763 DO i_cell = 1, num_cells_p
764
765 CALL dbcsr_iterator_start(iter, mat_p_omega(i_cell)%matrix)
766 DO WHILE (dbcsr_iterator_blocks_left(iter))
767 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
768
769 cell_vector(1:3) = matmul(hmat, real(index_to_cell_p(1:3, i_cell), dp))
770 rab_cell_i(1:3) = pbc(particle_set(row)%r(1:3), cell) - &
771 (pbc(particle_set(col)%r(1:3), cell) + cell_vector(1:3))
772 abs_rab_cell_i = sqrt(rab_cell_i(1)**2 + rab_cell_i(2)**2 + rab_cell_i(3)**2)
773
774 ! minimum image convention
775 i_cell_is_the_minimum_image_cell = .true.
776 DO j_cell = 1, num_cells_p
777 cell_vector_j(1:3) = matmul(hmat, real(index_to_cell_p(1:3, j_cell), dp))
778 rab_cell_j(1:3) = pbc(particle_set(row)%r(1:3), cell) - &
779 (pbc(particle_set(col)%r(1:3), cell) + cell_vector_j(1:3))
780 abs_rab_cell_j = sqrt(rab_cell_j(1)**2 + rab_cell_j(2)**2 + rab_cell_j(3)**2)
781
782 IF (abs_rab_cell_i > abs_rab_cell_j + 1.0e-6_dp) THEN
783 i_cell_is_the_minimum_image_cell = .false.
784 END IF
785 END DO
786
787 IF (.NOT. i_cell_is_the_minimum_image_cell) THEN
788 data_block(:, :) = data_block(:, :)*0.0_dp
789 END IF
790
791 END DO
792 CALL dbcsr_iterator_stop(iter)
793
794 END DO
795
796 CALL timestop(handle)
797
798 END SUBROUTINE get_mat_cell_t_from_mat_gamma
799
800! **************************************************************************************************
801!> \brief ...
802!> \param mat_P_omega ...
803!> \param mat_P_omega_kp ...
804!> \param kpoints ...
805!> \param eps_filter_im_time ...
806!> \param jquad ...
807! **************************************************************************************************
808 SUBROUTINE transform_p_from_real_space_to_kpoints(mat_P_omega, mat_P_omega_kp, &
809 kpoints, eps_filter_im_time, jquad)
810
811 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(INOUT) :: mat_p_omega, mat_p_omega_kp
812 TYPE(kpoint_type), POINTER :: kpoints
813 REAL(kind=dp), INTENT(IN) :: eps_filter_im_time
814 INTEGER, INTENT(IN) :: jquad
815
816 CHARACTER(LEN=*), PARAMETER :: routinen = 'transform_P_from_real_space_to_kpoints'
817
818 INTEGER :: handle, icell, nkp, num_integ_points
819
820 CALL timeset(routinen, handle)
821
822 num_integ_points = SIZE(mat_p_omega, 1)
823 nkp = SIZE(mat_p_omega, 2)
824
825 CALL real_space_to_kpoint_transform_rpa(mat_p_omega_kp(1, :), mat_p_omega_kp(2, :), mat_p_omega(jquad, :), &
826 kpoints, eps_filter_im_time)
827
828 DO icell = 1, SIZE(mat_p_omega, 2)
829 CALL dbcsr_set(mat_p_omega(jquad, icell)%matrix, 0.0_dp)
830 CALL dbcsr_filter(mat_p_omega(jquad, icell)%matrix, 1.0_dp)
831 END DO
832
833 CALL timestop(handle)
834
835 END SUBROUTINE transform_p_from_real_space_to_kpoints
836
837! **************************************************************************************************
838!> \brief ...
839!> \param real_mat_kp ...
840!> \param imag_mat_kp ...
841!> \param mat_real_space ...
842!> \param kpoints ...
843!> \param eps_filter_im_time ...
844!> \param real_mat_real_space ...
845! **************************************************************************************************
846 SUBROUTINE real_space_to_kpoint_transform_rpa(real_mat_kp, imag_mat_kp, mat_real_space, &
847 kpoints, eps_filter_im_time, real_mat_real_space)
848
849 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: real_mat_kp, imag_mat_kp, mat_real_space
850 TYPE(kpoint_type), POINTER :: kpoints
851 REAL(kind=dp), INTENT(IN) :: eps_filter_im_time
852 LOGICAL, INTENT(IN), OPTIONAL :: real_mat_real_space
853
854 CHARACTER(LEN=*), PARAMETER :: routinen = 'real_space_to_kpoint_transform_rpa'
855
856 INTEGER :: handle, i_cell, ik, nkp, num_cells
857 INTEGER, DIMENSION(3) :: cell
858 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
859 LOGICAL :: my_real_mat_real_space
860 REAL(kind=dp) :: arg, coskl, sinkl
861 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
862 TYPE(dbcsr_type) :: mat_work
863
864 CALL timeset(routinen, handle)
865
866 my_real_mat_real_space = .true.
867 IF (PRESENT(real_mat_real_space)) my_real_mat_real_space = real_mat_real_space
868
869 CALL dbcsr_create(matrix=mat_work, &
870 template=real_mat_kp(1)%matrix, &
871 matrix_type=dbcsr_type_no_symmetry)
872 CALL dbcsr_reserve_all_blocks(mat_work)
873 CALL dbcsr_set(mat_work, 0.0_dp)
874
875 ! this kpoint environme t should be the kpoints for D(it) and X(it) created in init_cell_index_rpa
876 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp)
877
878 NULLIFY (index_to_cell)
879 index_to_cell => kpoints%index_to_cell
880
881 num_cells = SIZE(index_to_cell, 2)
882
883 cpassert(SIZE(mat_real_space) >= num_cells/2 + 1)
884
885 DO ik = 1, nkp
886
887 CALL dbcsr_reserve_all_blocks(real_mat_kp(ik)%matrix)
888 CALL dbcsr_reserve_all_blocks(imag_mat_kp(ik)%matrix)
889
890 CALL dbcsr_set(real_mat_kp(ik)%matrix, 0.0_dp)
891 CALL dbcsr_set(imag_mat_kp(ik)%matrix, 0.0_dp)
892
893 DO i_cell = 1, num_cells/2 + 1
894
895 cell(:) = index_to_cell(:, i_cell)
896
897 arg = real(cell(1), dp)*xkp(1, ik) + real(cell(2), dp)*xkp(2, ik) + real(cell(3), dp)*xkp(3, ik)
898 coskl = cos(twopi*arg)
899 sinkl = sin(twopi*arg)
900
901 IF (my_real_mat_real_space) THEN
902 CALL dbcsr_add_local(real_mat_kp(ik)%matrix, mat_real_space(i_cell)%matrix, 1.0_dp, coskl)
903 CALL dbcsr_add_local(imag_mat_kp(ik)%matrix, mat_real_space(i_cell)%matrix, 1.0_dp, sinkl)
904 ELSE
905 CALL dbcsr_add_local(real_mat_kp(ik)%matrix, mat_real_space(i_cell)%matrix, 1.0_dp, -sinkl)
906 CALL dbcsr_add_local(imag_mat_kp(ik)%matrix, mat_real_space(i_cell)%matrix, 1.0_dp, coskl)
907 END IF
908
909 IF (.NOT. (cell(1) == 0 .AND. cell(2) == 0 .AND. cell(3) == 0)) THEN
910
911 CALL dbcsr_transposed(mat_work, mat_real_space(i_cell)%matrix)
912
913 IF (my_real_mat_real_space) THEN
914 CALL dbcsr_add_local(real_mat_kp(ik)%matrix, mat_work, 1.0_dp, coskl)
915 CALL dbcsr_add_local(imag_mat_kp(ik)%matrix, mat_work, 1.0_dp, -sinkl)
916 ELSE
917 ! for an imaginary real-space matrix, we need to consider the imaginary unit
918 ! and we need to take into account that the transposed gives an extra "-" sign
919 ! because the transposed is actually Hermitian conjugate
920 CALL dbcsr_add_local(real_mat_kp(ik)%matrix, mat_work, 1.0_dp, -sinkl)
921 CALL dbcsr_add_local(imag_mat_kp(ik)%matrix, mat_work, 1.0_dp, -coskl)
922 END IF
923
924 CALL dbcsr_set(mat_work, 0.0_dp)
925
926 END IF
927
928 END DO
929
930 CALL dbcsr_filter(real_mat_kp(ik)%matrix, eps_filter_im_time)
931 CALL dbcsr_filter(imag_mat_kp(ik)%matrix, eps_filter_im_time)
932
933 END DO
934
935 CALL dbcsr_release(mat_work)
936
937 CALL timestop(handle)
938
939 END SUBROUTINE real_space_to_kpoint_transform_rpa
940
941! **************************************************************************************************
942!> \brief ...
943!> \param mat_a ...
944!> \param mat_b ...
945!> \param alpha ...
946!> \param beta ...
947! **************************************************************************************************
948 SUBROUTINE dbcsr_add_local(mat_a, mat_b, alpha, beta)
949 TYPE(dbcsr_type), INTENT(INOUT) :: mat_a, mat_b
950 REAL(kind=dp), INTENT(IN) :: alpha, beta
951
952 INTEGER :: col, row
953 LOGICAL :: found
954 REAL(kind=dp), DIMENSION(:, :), POINTER :: block_to_compute, data_block
955 TYPE(dbcsr_iterator_type) :: iter
956
957 CALL dbcsr_iterator_start(iter, mat_b)
958 DO WHILE (dbcsr_iterator_blocks_left(iter))
959 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
960
961 NULLIFY (block_to_compute)
962 CALL dbcsr_get_block_p(matrix=mat_a, &
963 row=row, col=col, block=block_to_compute, found=found)
964
965 cpassert(found)
966
967 block_to_compute(:, :) = alpha*block_to_compute(:, :) + beta*data_block(:, :)
968
969 END DO
970 CALL dbcsr_iterator_stop(iter)
971
972 END SUBROUTINE dbcsr_add_local
973
974! **************************************************************************************************
975!> \brief ...
976!> \param fm_mat_W_tau ...
977!> \param cfm_mat_Q ...
978!> \param fm_mat_L_re ...
979!> \param fm_mat_L_im ...
980!> \param dimen_RI ...
981!> \param num_integ_points ...
982!> \param jquad ...
983!> \param ikp ...
984!> \param tj ...
985!> \param tau_tj ...
986!> \param weights_cos_tf_w_to_t ...
987!> \param ikp_local ...
988!> \param para_env ...
989!> \param kpoints ...
990!> \param qs_env ...
991!> \param wkp_W ...
992! **************************************************************************************************
993 SUBROUTINE compute_wc_real_space_tau_gw(fm_mat_W_tau, cfm_mat_Q, fm_mat_L_re, fm_mat_L_im, &
994 dimen_RI, num_integ_points, jquad, &
995 ikp, tj, tau_tj, weights_cos_tf_w_to_t, ikp_local, &
996 para_env, kpoints, qs_env, wkp_W)
997
998 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: fm_mat_w_tau
999 TYPE(cp_cfm_type), INTENT(IN) :: cfm_mat_q
1000 TYPE(cp_fm_type), INTENT(IN) :: fm_mat_l_re, fm_mat_l_im
1001 INTEGER, INTENT(IN) :: dimen_ri, num_integ_points, jquad, ikp
1002 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: tj
1003 REAL(kind=dp), DIMENSION(num_integ_points), &
1004 INTENT(IN) :: tau_tj
1005 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: weights_cos_tf_w_to_t
1006 INTEGER, INTENT(IN) :: ikp_local
1007 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
1008 TYPE(kpoint_type), INTENT(IN), POINTER :: kpoints
1009 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1010 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: wkp_w
1011
1012 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_Wc_real_space_tau_GW'
1013
1014 INTEGER :: handle, handle2, i_global, iatom, iatom_old, iib, iquad, irow, j_global, jatom, &
1015 jatom_old, jcol, jjb, jkp, ncol_local, nkp, nrow_local, num_cells
1016 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_from_ri_index
1017 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1018 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
1019 REAL(kind=dp) :: contribution, omega, tau, weight, &
1020 weight_im, weight_re
1021 REAL(kind=dp), DIMENSION(3, 3) :: hmat
1022 REAL(kind=dp), DIMENSION(:), POINTER :: wkp
1023 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
1024 TYPE(cell_type), POINTER :: cell
1025 TYPE(cp_cfm_type) :: cfm_mat_l, cfm_mat_work, cfm_mat_work_2
1026 TYPE(cp_fm_type) :: fm_dummy, fm_mat_work_global, &
1027 fm_mat_work_local
1028 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1029
1030 CALL timeset(routinen, handle)
1031
1032 CALL timeset(routinen//"_1", handle2)
1033
1034 CALL cp_cfm_create(cfm_mat_work, cfm_mat_q%matrix_struct)
1035 CALL cp_cfm_set_all(cfm_mat_work, z_zero)
1036
1037 CALL cp_cfm_create(cfm_mat_work_2, cfm_mat_q%matrix_struct)
1038 CALL cp_cfm_set_all(cfm_mat_work_2, z_zero)
1039
1040 CALL cp_cfm_create(cfm_mat_l, cfm_mat_q%matrix_struct)
1041 CALL cp_cfm_set_all(cfm_mat_l, z_zero)
1042
1043 ! Copy fm_mat_L_re and fm_mat_L_re to cfm_mat_L
1044 CALL cp_cfm_scale_and_add_fm(z_zero, cfm_mat_l, z_one, fm_mat_l_re)
1045 CALL cp_cfm_scale_and_add_fm(z_one, cfm_mat_l, gaussi, fm_mat_l_im)
1046
1047 CALL cp_fm_create(fm_mat_work_global, fm_mat_w_tau(1)%matrix_struct)
1048 CALL cp_fm_set_all(fm_mat_work_global, 0.0_dp)
1049
1050 CALL cp_fm_create(fm_mat_work_local, cfm_mat_q%matrix_struct)
1051 CALL cp_fm_set_all(fm_mat_work_local, 0.0_dp)
1052
1053 CALL timestop(handle2)
1054
1055 CALL timeset(routinen//"_2", handle2)
1056
1057 ! calculate [1+Q(iw')]^-1
1058 CALL cp_cfm_cholesky_invert(cfm_mat_q)
1059
1060 ! symmetrize the result
1061 CALL cp_cfm_uplo_to_full(cfm_mat_q)
1062
1063 ! subtract exchange part by subtracing identity matrix from epsilon
1064 CALL cp_cfm_get_info(matrix=cfm_mat_q, &
1065 nrow_local=nrow_local, &
1066 ncol_local=ncol_local, &
1067 row_indices=row_indices, &
1068 col_indices=col_indices)
1069
1070 DO jjb = 1, ncol_local
1071 j_global = col_indices(jjb)
1072 DO iib = 1, nrow_local
1073 i_global = row_indices(iib)
1074 IF (j_global == i_global .AND. i_global <= dimen_ri) THEN
1075 cfm_mat_q%local_data(iib, jjb) = cfm_mat_q%local_data(iib, jjb) - z_one
1076 END IF
1077 END DO
1078 END DO
1079
1080 CALL timestop(handle2)
1081
1082 CALL timeset(routinen//"_3", handle2)
1083
1084 ! work = epsilon(iw,k)*V^1/2(k)
1085 CALL parallel_gemm('N', 'N', dimen_ri, dimen_ri, dimen_ri, z_one, cfm_mat_q, cfm_mat_l, &
1086 z_zero, cfm_mat_work)
1087
1088 ! W(iw,k) = V^1/2(k)*work
1089 CALL parallel_gemm('N', 'N', dimen_ri, dimen_ri, dimen_ri, z_one, cfm_mat_l, cfm_mat_work, &
1090 z_zero, cfm_mat_work_2)
1091
1092 CALL timestop(handle2)
1093
1094 CALL timeset(routinen//"_4", handle2)
1095
1096 CALL get_kpoint_info(kpoints, xkp=xkp, wkp=wkp, nkp=nkp)
1097 index_to_cell => kpoints%index_to_cell
1098 num_cells = SIZE(index_to_cell, 2)
1099
1100 CALL cp_cfm_set_all(cfm_mat_work, z_zero)
1101
1102 ALLOCATE (atom_from_ri_index(dimen_ri))
1103
1104 CALL get_atom_index_from_basis_function_index(qs_env, atom_from_ri_index, dimen_ri, "RI_AUX")
1105
1106 NULLIFY (cell, particle_set)
1107 CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
1108 CALL get_cell(cell=cell, h=hmat)
1109 iatom_old = 0
1110 jatom_old = 0
1111
1112 CALL cp_cfm_get_info(matrix=cfm_mat_q, &
1113 nrow_local=nrow_local, &
1114 ncol_local=ncol_local, &
1115 row_indices=row_indices, &
1116 col_indices=col_indices)
1117
1118 DO irow = 1, nrow_local
1119 DO jcol = 1, ncol_local
1120
1121 iatom = atom_from_ri_index(row_indices(irow))
1122 jatom = atom_from_ri_index(col_indices(jcol))
1123
1124 IF (iatom /= iatom_old .OR. jatom /= jatom_old) THEN
1125
1126 ! symmetrize=.FALSE. necessary since we already have a symmetrized index_to_cell
1127 CALL compute_weight_re_im(weight_re, weight_im, &
1128 num_cells, iatom, jatom, xkp(1:3, ikp), wkp_w(ikp), &
1129 cell, index_to_cell, hmat, particle_set)
1130
1131 iatom_old = iatom
1132 jatom_old = jatom
1133
1134 END IF
1135
1136 contribution = weight_re*real(cfm_mat_work_2%local_data(irow, jcol)) + &
1137 weight_im*aimag(cfm_mat_work_2%local_data(irow, jcol))
1138
1139 fm_mat_work_local%local_data(irow, jcol) = fm_mat_work_local%local_data(irow, jcol) + contribution
1140
1141 END DO
1142 END DO
1143
1144 CALL timestop(handle2)
1145
1146 CALL timeset(routinen//"_5", handle2)
1147
1148 IF (ikp_local == -1) THEN
1149
1150 CALL cp_fm_copy_general(fm_mat_work_local, fm_mat_work_global, para_env)
1151
1152 DO iquad = 1, num_integ_points
1153
1154 omega = tj(jquad)
1155 tau = tau_tj(iquad)
1156 weight = weights_cos_tf_w_to_t(iquad, jquad)*cos(tau*omega)
1157
1158 IF (jquad == 1 .AND. ikp == 1) THEN
1159 CALL cp_fm_set_all(matrix=fm_mat_w_tau(iquad), alpha=0.0_dp)
1160 END IF
1161
1162 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)
1163
1164 END DO
1165
1166 ELSE
1167
1168 DO jkp = 1, nkp
1169
1170 CALL para_env%sync()
1171
1172 IF (ikp_local == jkp) THEN
1173 CALL cp_fm_copy_general(fm_mat_work_local, fm_mat_work_global, para_env)
1174 ELSE
1175 CALL cp_fm_copy_general(fm_dummy, fm_mat_work_global, para_env)
1176 END IF
1177
1178 CALL para_env%sync()
1179
1180 DO iquad = 1, num_integ_points
1181
1182 omega = tj(jquad)
1183 tau = tau_tj(iquad)
1184 weight = weights_cos_tf_w_to_t(iquad, jquad)*cos(tau*omega)
1185
1186 IF (jquad == 1 .AND. jkp == 1) THEN
1187 CALL cp_fm_set_all(matrix=fm_mat_w_tau(iquad), alpha=0.0_dp)
1188 END IF
1189
1190 CALL cp_fm_scale_and_add(alpha=1.0_dp, matrix_a=fm_mat_w_tau(iquad), beta=weight, &
1191 matrix_b=fm_mat_work_global)
1192
1193 END DO
1194
1195 END DO
1196
1197 END IF
1198
1199 CALL cp_cfm_release(cfm_mat_work)
1200 CALL cp_cfm_release(cfm_mat_work_2)
1201 CALL cp_cfm_release(cfm_mat_l)
1202 CALL cp_fm_release(fm_mat_work_global)
1203 CALL cp_fm_release(fm_mat_work_local)
1204
1205 DEALLOCATE (atom_from_ri_index)
1206
1207 CALL timestop(handle2)
1208
1209 CALL timestop(handle)
1210
1211 END SUBROUTINE compute_wc_real_space_tau_gw
1212
1213! **************************************************************************************************
1214!> \brief ...
1215!> \param fm_mat_W ...
1216!> \param fm_matrix_Minv ...
1217!> \param para_env ...
1218!> \param dimen_RI ...
1219!> \param num_integ_points ...
1220! **************************************************************************************************
1221 SUBROUTINE wc_to_minv_wc_minv(fm_mat_W, fm_matrix_Minv, para_env, dimen_RI, num_integ_points)
1222 TYPE(cp_fm_type), DIMENSION(:) :: fm_mat_w
1223 TYPE(cp_fm_type), DIMENSION(:, :) :: fm_matrix_minv
1224 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
1225 INTEGER :: dimen_ri, num_integ_points
1226
1227 CHARACTER(LEN=*), PARAMETER :: routinen = 'Wc_to_Minv_Wc_Minv'
1228
1229 INTEGER :: handle, jquad
1230 TYPE(cp_fm_type) :: fm_work_minv, fm_work_minv_w
1231
1232 CALL timeset(routinen, handle)
1233
1234 CALL cp_fm_create(fm_work_minv, fm_mat_w(1)%matrix_struct)
1235 CALL cp_fm_copy_general(fm_matrix_minv(1, 1), fm_work_minv, para_env)
1236
1237 CALL cp_fm_create(fm_work_minv_w, fm_mat_w(1)%matrix_struct)
1238
1239 DO jquad = 1, num_integ_points
1240
1241 CALL parallel_gemm('N', 'N', dimen_ri, dimen_ri, dimen_ri, 1.0_dp, fm_work_minv, fm_mat_w(jquad), &
1242 0.0_dp, fm_work_minv_w)
1243 CALL parallel_gemm('N', 'N', dimen_ri, dimen_ri, dimen_ri, 1.0_dp, fm_work_minv_w, fm_work_minv, &
1244 0.0_dp, fm_mat_w(jquad))
1245
1246 END DO
1247
1248 CALL cp_fm_release(fm_work_minv)
1249
1250 CALL cp_fm_release(fm_work_minv_w)
1251
1252 CALL timestop(handle)
1253
1254 END SUBROUTINE wc_to_minv_wc_minv
1255
1256! **************************************************************************************************
1257!> \brief ...
1258!> \param qs_env ...
1259!> \param wkp_W ...
1260!> \param wkp_V ...
1261!> \param kpoints ...
1262!> \param h_inv ...
1263!> \param periodic ...
1264! **************************************************************************************************
1265 SUBROUTINE compute_wkp_w(qs_env, wkp_W, wkp_V, kpoints, h_inv, periodic)
1266
1267 TYPE(qs_environment_type), POINTER :: qs_env
1268 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
1269 INTENT(OUT) :: wkp_w, wkp_v
1270 TYPE(kpoint_type), POINTER :: kpoints
1271 REAL(kind=dp), DIMENSION(3, 3) :: h_inv
1272 INTEGER, DIMENSION(3) :: periodic
1273
1274 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_wkp_W'
1275
1276 INTEGER :: handle, i_x, ikp, info, j_y, k_z, &
1277 kpoint_weights_w_method, n_x, n_y, &
1278 n_z, nkp, nsuperfine, num_lin_eqs
1279 REAL(kind=dp) :: exp_kpoints, integral, k_sq, weight
1280 REAL(kind=dp), DIMENSION(3) :: k_vec, x_vec
1281 REAL(kind=dp), DIMENSION(:), POINTER :: right_side, wkp, wkp_tmp
1282 REAL(kind=dp), DIMENSION(:, :), POINTER :: matrix_lin_eqs, xkp
1283
1284 CALL timeset(routinen, handle)
1285
1286 kpoint_weights_w_method = qs_env%mp2_env%ri_rpa_im_time%kpoint_weights_W_method
1287
1288 CALL get_kpoint_info(kpoints, xkp=xkp, wkp=wkp, nkp=nkp)
1289
1290 ! we determine the kpoint weights of the Monkhors Pack mesh new
1291 ! such that the functions 1/k^2, 1/k and const are integrated exactly
1292 ! in the Brillouin zone
1293 ! this is done by minimizing sum_i |w_i|^2 where w_i are the weights of
1294 ! the i-th kpoint under the following constraints:
1295 ! 1) 1/k^2, 1/k and const are integrated exactly
1296 ! 2) the kpoint weights of kpoints with identical absolute value are
1297 ! the same, of e.g. (1/8,3/8,3/8) same weight as for (3/8,1/8,3/8)
1298 ! for 1d and 2d materials: we use ordinary Monkhorst-Pack weights, checked
1299 ! by SUM(periodic) == 3
1300 ALLOCATE (wkp_v(nkp), wkp_w(nkp))
1301
1302 ! for exchange part of self-energy, we use truncated Coulomb operator that should be fine
1303 ! with uniform weights (without k-point extrapolation)
1304 IF (ALLOCATED(qs_env%mp2_env%ri_rpa_im_time%wkp_V)) THEN
1305 wkp_v(:) = qs_env%mp2_env%ri_rpa_im_time%wkp_V(:)
1306 ELSE
1307 wkp_v(:) = wkp(:)
1308 END IF
1309
1310 IF (kpoint_weights_w_method == kp_weights_w_uniform) THEN
1311
1312 ! in the k-point weights wkp, there might be k-point extrapolation included
1313 wkp_w(:) = wkp(:)
1314
1315 ELSE IF (kpoint_weights_w_method == kp_weights_w_tailored .OR. &
1316 kpoint_weights_w_method == kp_weights_w_auto) THEN
1317
1318 IF (kpoint_weights_w_method == kp_weights_w_tailored) THEN
1319 exp_kpoints = qs_env%mp2_env%ri_rpa_im_time%exp_tailored_weights
1320 END IF
1321
1322 IF (kpoint_weights_w_method == kp_weights_w_auto) THEN
1323 IF (sum(periodic) == 2) exp_kpoints = -1.0_dp
1324 END IF
1325
1326 ! first, compute the integral of f(k)=1/k^2 and 1/k on super fine grid
1327 nsuperfine = 500
1328 integral = 0.0_dp
1329
1330 IF (periodic(1) == 1) THEN
1331 n_x = nsuperfine
1332 ELSE
1333 n_x = 1
1334 END IF
1335 IF (periodic(2) == 1) THEN
1336 n_y = nsuperfine
1337 ELSE
1338 n_y = 1
1339 END IF
1340 IF (periodic(3) == 1) THEN
1341 n_z = nsuperfine
1342 ELSE
1343 n_z = 1
1344 END IF
1345
1346 ! actually, there is the factor *det_3x3(h_inv) missing to account for the
1347 ! integration volume but for wkp det_3x3(h_inv) is needed
1348 weight = 1.0_dp/(real(n_x, dp)*real(n_y, dp)*real(n_z, dp))
1349 DO i_x = 1, n_x
1350 DO j_y = 1, n_y
1351 DO k_z = 1, n_z
1352
1353 IF (periodic(1) == 1) THEN
1354 x_vec(1) = (real(i_x - nsuperfine/2, dp) - 0.5_dp)/real(nsuperfine, dp)
1355 ELSE
1356 x_vec(1) = 0.0_dp
1357 END IF
1358 IF (periodic(2) == 1) THEN
1359 x_vec(2) = (real(j_y - nsuperfine/2, dp) - 0.5_dp)/real(nsuperfine, dp)
1360 ELSE
1361 x_vec(2) = 0.0_dp
1362 END IF
1363 IF (periodic(3) == 1) THEN
1364 x_vec(3) = (real(k_z - nsuperfine/2, dp) - 0.5_dp)/real(nsuperfine, dp)
1365 ELSE
1366 x_vec(3) = 0.0_dp
1367 END IF
1368
1369 k_vec = matmul(h_inv(1:3, 1:3), x_vec)
1370 k_sq = k_vec(1)**2 + k_vec(2)**2 + k_vec(3)**2
1371 integral = integral + weight*k_sq**(exp_kpoints*0.5_dp)
1372
1373 END DO
1374 END DO
1375 END DO
1376
1377 num_lin_eqs = nkp + 2
1378
1379 ALLOCATE (matrix_lin_eqs(num_lin_eqs, num_lin_eqs))
1380 matrix_lin_eqs(:, :) = 0.0_dp
1381
1382 DO ikp = 1, nkp
1383
1384 k_vec = matmul(h_inv(1:3, 1:3), xkp(1:3, ikp))
1385 k_sq = k_vec(1)**2 + k_vec(2)**2 + k_vec(3)**2
1386
1387 matrix_lin_eqs(ikp, ikp) = 2.0_dp
1388 matrix_lin_eqs(ikp, nkp + 1) = 1.0_dp
1389 matrix_lin_eqs(nkp + 1, ikp) = 1.0_dp
1390
1391 matrix_lin_eqs(ikp, nkp + 2) = k_sq**(exp_kpoints*0.5_dp)
1392 matrix_lin_eqs(nkp + 2, ikp) = k_sq**(exp_kpoints*0.5_dp)
1393
1394 END DO
1395
1396 CALL invmat(matrix_lin_eqs, info)
1397 ! check whether inversion was successful
1398 cpassert(info == 0)
1399
1400 ALLOCATE (right_side(num_lin_eqs))
1401 right_side = 0.0_dp
1402 right_side(nkp + 1) = 1.0_dp
1403 ! divide integral by two because CP2K k-mesh already considers symmetry k <-> -k
1404 right_side(nkp + 2) = integral
1405
1406 ALLOCATE (wkp_tmp(num_lin_eqs))
1407
1408 wkp_tmp(1:num_lin_eqs) = matmul(matrix_lin_eqs, right_side)
1409
1410 wkp_w(1:nkp) = wkp_tmp(1:nkp)
1411
1412 DEALLOCATE (matrix_lin_eqs, right_side, wkp_tmp)
1413
1414 END IF
1415
1416 CALL timestop(handle)
1417
1418 END SUBROUTINE compute_wkp_w
1419
1420! **************************************************************************************************
1421!> \brief ...
1422!> \param qs_env ...
1423!> \param Eigenval_kp ...
1424! **************************************************************************************************
1425 SUBROUTINE get_bandstruc_and_k_dependent_mos(qs_env, Eigenval_kp)
1426 TYPE(qs_environment_type), POINTER :: qs_env
1427 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: eigenval_kp
1428
1429 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_bandstruc_and_k_dependent_MOs'
1430
1431 INTEGER :: handle, ikp, ispin, nmo, nspins
1432 INTEGER, DIMENSION(3) :: nkp_grid_g
1433 REAL(kind=dp), DIMENSION(:), POINTER :: ev
1434 REAL(kind=dp), DIMENSION(:, :), POINTER :: kpgeneral
1435 TYPE(kpoint_type), POINTER :: kpoints_sigma
1436 TYPE(mp_para_env_type), POINTER :: para_env
1437
1438 CALL timeset(routinen, handle)
1439
1440 NULLIFY (qs_env%mp2_env%ri_rpa_im_time%kpoints_G, &
1441 qs_env%mp2_env%ri_rpa_im_time%kpoints_Sigma, &
1442 qs_env%mp2_env%ri_rpa_im_time%kpoints_Sigma_no_xc, &
1443 para_env)
1444
1445 nkp_grid_g(1:3) = [1, 1, 1]
1446
1447 CALL get_qs_env(qs_env=qs_env, para_env=para_env)
1448
1449 CALL create_kp_and_calc_kp_orbitals(qs_env, qs_env%mp2_env%ri_rpa_im_time%kpoints_G, &
1450 "MONKHORST-PACK", para_env%num_pe, &
1451 mp_grid=nkp_grid_g(1:3))
1452
1453 IF (qs_env%mp2_env%ri_g0w0%do_kpoints_Sigma) THEN
1454
1455 ! set up k-points for GW band structure calculation, will be completed later
1456 CALL get_kpgeneral_for_sigma_kpoints(qs_env, kpgeneral)
1457
1458 CALL create_kp_and_calc_kp_orbitals(qs_env, qs_env%mp2_env%ri_rpa_im_time%kpoints_Sigma, &
1459 "GENERAL", para_env%num_pe, &
1460 kpgeneral=kpgeneral)
1461
1462 CALL create_kp_and_calc_kp_orbitals(qs_env, qs_env%mp2_env%ri_rpa_im_time%kpoints_Sigma_no_xc, &
1463 "GENERAL", para_env%num_pe, &
1464 kpgeneral=kpgeneral, with_xc_terms=.false.)
1465
1466 kpoints_sigma => qs_env%mp2_env%ri_rpa_im_time%kpoints_Sigma
1467 nmo = SIZE(eigenval_kp, 1)
1468 nspins = SIZE(eigenval_kp, 3)
1469
1470 ALLOCATE (qs_env%mp2_env%ri_rpa_im_time%Eigenval_Gamma(nmo))
1471 qs_env%mp2_env%ri_rpa_im_time%Eigenval_Gamma(:) = eigenval_kp(:, 1, 1)
1472
1473 DEALLOCATE (eigenval_kp)
1474
1475 ALLOCATE (eigenval_kp(nmo, kpoints_sigma%nkp, nspins))
1476
1477 DO ikp = 1, kpoints_sigma%nkp
1478
1479 DO ispin = 1, nspins
1480
1481 ev => kpoints_sigma%kp_env(ikp)%kpoint_env%mos(1, ispin)%eigenvalues
1482
1483 eigenval_kp(:, ikp, ispin) = ev(:)
1484
1485 END DO
1486
1487 END DO
1488
1489 DEALLOCATE (kpgeneral)
1490
1491 END IF
1492
1493 CALL release_hfx_stuff(qs_env)
1494
1495 CALL timestop(handle)
1496
1497 END SUBROUTINE get_bandstruc_and_k_dependent_mos
1498
1499! **************************************************************************************************
1500!> \brief releases part of the given qs_env in order to save memory
1501!> \param qs_env the object to release
1502! **************************************************************************************************
1503 SUBROUTINE release_hfx_stuff(qs_env)
1504 TYPE(qs_environment_type), POINTER :: qs_env
1505
1506 IF (ASSOCIATED(qs_env%x_data) .AND. .NOT. qs_env%mp2_env%ri_g0w0%do_ri_Sigma_x) THEN
1507 CALL hfx_release(qs_env%x_data)
1508 END IF
1509
1510 END SUBROUTINE release_hfx_stuff
1511
1512! **************************************************************************************************
1513!> \brief ...
1514!> \param qs_env ...
1515!> \param kpoints ...
1516!> \param scheme ...
1517!> \param group_size_ext ...
1518!> \param mp_grid ...
1519!> \param kpgeneral ...
1520!> \param with_xc_terms ...
1521!> \param kp_shift ...
1522!> \param gamma_centered ...
1523! **************************************************************************************************
1524 SUBROUTINE create_kp_and_calc_kp_orbitals(qs_env, kpoints, scheme, &
1525 group_size_ext, mp_grid, kpgeneral, with_xc_terms, &
1526 kp_shift, gamma_centered)
1527
1528 TYPE(qs_environment_type), POINTER :: qs_env
1529 TYPE(kpoint_type), POINTER :: kpoints
1530 CHARACTER(LEN=*), INTENT(IN) :: scheme
1531 INTEGER :: group_size_ext
1532 INTEGER, DIMENSION(3), INTENT(IN), OPTIONAL :: mp_grid
1533 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
1534 OPTIONAL :: kpgeneral
1535 LOGICAL, OPTIONAL :: with_xc_terms
1536 REAL(kind=dp), DIMENSION(3), INTENT(IN), OPTIONAL :: kp_shift
1537 LOGICAL, INTENT(IN), OPTIONAL :: gamma_centered
1538
1539 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_kp_and_calc_kp_orbitals'
1540
1541 INTEGER :: handle, i_dim, i_re_im, ikp, ispin, nkp, &
1542 nspins
1543 INTEGER, DIMENSION(3) :: cell_grid, periodic
1544 LOGICAL :: my_with_xc_terms
1545 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
1546 TYPE(cell_type), POINTER :: cell
1547 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1548 TYPE(cp_cfm_type) :: cksmat, cmos, csmat, cwork
1549 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
1550 TYPE(cp_fm_type) :: fm_work
1551 TYPE(cp_fm_type), POINTER :: imos, rmos
1552 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_s_desymm
1553 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_ks_kp, mat_s_kp
1554 TYPE(dft_control_type), POINTER :: dft_control
1555 TYPE(kpoint_env_type), POINTER :: kp
1556 TYPE(mp_para_env_type), POINTER :: para_env
1557 TYPE(qs_scf_env_type), POINTER :: scf_env
1558 TYPE(scf_control_type), POINTER :: scf_control
1559
1560 CALL timeset(routinen, handle)
1561
1562 my_with_xc_terms = .true.
1563 IF (PRESENT(with_xc_terms)) my_with_xc_terms = with_xc_terms
1564
1565 CALL get_qs_env(qs_env, &
1566 para_env=para_env, &
1567 blacs_env=blacs_env, &
1568 matrix_s=matrix_s, &
1569 scf_env=scf_env, &
1570 scf_control=scf_control, &
1571 cell=cell)
1572
1573 ! get kpoints
1574 CALL calculate_kpoints_for_bs(kpoints, scheme, kpgeneral=kpgeneral, mp_grid=mp_grid, &
1575 group_size_ext=group_size_ext, kp_shift=kp_shift, &
1576 gamma_centered=gamma_centered)
1577
1578 CALL kpoint_env_initialize(kpoints, para_env, blacs_env)
1579
1580 ! calculate all MOs that are accessible in the given
1581 ! Gaussian AO basis, therefore nadd=1E10
1582 CALL kpoint_initialize_mos(kpoints, qs_env%mos, 2000000000)
1583 CALL kpoint_initialize_mo_set(kpoints)
1584
1585 CALL get_cell(cell=cell, periodic=periodic)
1586
1587 DO i_dim = 1, 3
1588 ! we have at most 3 neigboring cells per dimension and at least one because
1589 ! the density response at Gamma is only divided to neighboring
1590 IF (periodic(i_dim) == 1) THEN
1591 cell_grid(i_dim) = max(min((kpoints%nkp_grid(i_dim)/2)*2 - 1, 1), 3)
1592 ELSE
1593 cell_grid(i_dim) = 1
1594 END IF
1595 END DO
1596 CALL init_cell_index_rpa(cell_grid, kpoints%cell_to_index, kpoints%index_to_cell, cell)
1597
1598 ! get S(k)
1599 CALL get_qs_env(qs_env, matrix_s=matrix_s, scf_env=scf_env, scf_control=scf_control, dft_control=dft_control)
1600
1601 NULLIFY (matrix_s_desymm)
1602 CALL dbcsr_allocate_matrix_set(matrix_s_desymm, 1)
1603 ALLOCATE (matrix_s_desymm(1)%matrix)
1604 CALL dbcsr_create(matrix=matrix_s_desymm(1)%matrix, template=matrix_s(1)%matrix, &
1605 matrix_type=dbcsr_type_no_symmetry)
1606 CALL dbcsr_desymmetrize(matrix_s(1)%matrix, matrix_s_desymm(1)%matrix)
1607
1608 CALL mat_kp_from_mat_gamma(qs_env, mat_s_kp, matrix_s_desymm(1)%matrix, kpoints, 1)
1609
1610 CALL get_kpoint_info(kpoints, nkp=nkp)
1611
1612 matrix_struct => kpoints%kp_env(1)%kpoint_env%wmat(1, 1)%matrix_struct
1613
1614 CALL cp_cfm_create(cksmat, matrix_struct)
1615 CALL cp_cfm_create(csmat, matrix_struct)
1616 CALL cp_cfm_create(cmos, matrix_struct)
1617 CALL cp_cfm_create(cwork, matrix_struct)
1618 CALL cp_fm_create(fm_work, matrix_struct)
1619
1620 nspins = dft_control%nspins
1621
1622 DO ispin = 1, nspins
1623
1624 ! get H(k)
1625 IF (my_with_xc_terms) THEN
1626 CALL mat_kp_from_mat_gamma(qs_env, mat_ks_kp, qs_env%mp2_env%ri_g0w0%matrix_ks(ispin)%matrix, kpoints, ispin)
1627 ELSE
1628 CALL mat_kp_from_mat_gamma(qs_env, mat_ks_kp, qs_env%mp2_env%ri_g0w0%matrix_sigma_x_minus_vxc(ispin)%matrix, &
1629 kpoints, ispin)
1630 END IF
1631
1632 DO ikp = 1, nkp
1633
1634 CALL copy_dbcsr_to_fm(mat_ks_kp(ikp, 1)%matrix, kpoints%kp_env(ikp)%kpoint_env%wmat(1, ispin))
1635 CALL cp_cfm_scale_and_add_fm(z_zero, cksmat, z_one, kpoints%kp_env(ikp)%kpoint_env%wmat(1, ispin))
1636
1637 CALL copy_dbcsr_to_fm(mat_ks_kp(ikp, 2)%matrix, kpoints%kp_env(ikp)%kpoint_env%wmat(2, ispin))
1638 CALL cp_cfm_scale_and_add_fm(z_one, cksmat, gaussi, kpoints%kp_env(ikp)%kpoint_env%wmat(2, ispin))
1639
1640 CALL copy_dbcsr_to_fm(mat_s_kp(ikp, 1)%matrix, fm_work)
1641 CALL cp_cfm_scale_and_add_fm(z_zero, csmat, z_one, fm_work)
1642
1643 CALL copy_dbcsr_to_fm(mat_s_kp(ikp, 2)%matrix, fm_work)
1644 CALL cp_cfm_scale_and_add_fm(z_one, csmat, gaussi, fm_work)
1645
1646 kp => kpoints%kp_env(ikp)%kpoint_env
1647
1648 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos, eigenvalues=eigenvalues)
1649 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
1650
1651 IF (scf_env%cholesky_method == cholesky_off .OR. &
1652 qs_env%mp2_env%ri_rpa_im_time%make_overlap_mat_ao_pos_definite) THEN
1653 CALL cp_cfm_geeig_canon(cksmat, csmat, cmos, eigenvalues, cwork, scf_control%eps_eigval)
1654 ELSE
1655 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
1656 END IF
1657
1658 CALL cp_cfm_to_fm(cmos, rmos, imos)
1659
1660 kp%mos(2, ispin)%eigenvalues = eigenvalues
1661
1662 END DO
1663
1664 END DO
1665
1666 DO ikp = 1, nkp
1667 DO i_re_im = 1, 2
1668 CALL dbcsr_deallocate_matrix(mat_ks_kp(ikp, i_re_im)%matrix)
1669 END DO
1670 END DO
1671 DEALLOCATE (mat_ks_kp)
1672
1673 DO ikp = 1, nkp
1674 DO i_re_im = 1, 2
1675 CALL dbcsr_deallocate_matrix(mat_s_kp(ikp, i_re_im)%matrix)
1676 END DO
1677 END DO
1678 DEALLOCATE (mat_s_kp)
1679
1680 CALL dbcsr_deallocate_matrix(matrix_s_desymm(1)%matrix)
1681 DEALLOCATE (matrix_s_desymm)
1682
1683 CALL cp_cfm_release(cksmat)
1684 CALL cp_cfm_release(csmat)
1685 CALL cp_cfm_release(cwork)
1686 CALL cp_cfm_release(cmos)
1687 CALL cp_fm_release(fm_work)
1688
1689 CALL timestop(handle)
1690
1691 END SUBROUTINE create_kp_and_calc_kp_orbitals
1692
1693! **************************************************************************************************
1694!> \brief ...
1695!> \param qs_env ...
1696!> \param mat_kp ...
1697!> \param mat_gamma ...
1698!> \param kpoints ...
1699!> \param ispin ...
1700!> \param real_mat_real_space ...
1701! **************************************************************************************************
1702 SUBROUTINE mat_kp_from_mat_gamma(qs_env, mat_kp, mat_gamma, kpoints, ispin, real_mat_real_space)
1703
1704 TYPE(qs_environment_type), POINTER :: qs_env
1705 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_kp
1706 TYPE(dbcsr_type) :: mat_gamma
1707 TYPE(kpoint_type), POINTER :: kpoints
1708 INTEGER :: ispin
1709 LOGICAL, INTENT(IN), OPTIONAL :: real_mat_real_space
1710
1711 CHARACTER(LEN=*), PARAMETER :: routinen = 'mat_kp_from_mat_gamma'
1712
1713 INTEGER :: handle, i_cell, i_re_im, ikp, nkp, &
1714 num_cells
1715 INTEGER, DIMENSION(3) :: periodic
1716 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1717 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
1718 TYPE(cell_type), POINTER :: cell
1719 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_real_space
1720
1721 CALL timeset(routinen, handle)
1722
1723 CALL get_qs_env(qs_env, cell=cell)
1724 CALL get_cell(cell=cell, periodic=periodic)
1725 num_cells = 3**(periodic(1) + periodic(2) + periodic(3))
1726
1727 NULLIFY (mat_real_space)
1728 CALL dbcsr_allocate_matrix_set(mat_real_space, num_cells)
1729 DO i_cell = 1, num_cells
1730 ALLOCATE (mat_real_space(i_cell)%matrix)
1731 CALL dbcsr_create(matrix=mat_real_space(i_cell)%matrix, &
1732 template=mat_gamma)
1733 CALL dbcsr_reserve_all_blocks(mat_real_space(i_cell)%matrix)
1734 CALL dbcsr_set(mat_real_space(i_cell)%matrix, 0.0_dp)
1735 END DO
1736
1737 CALL dbcsr_copy(mat_real_space(1)%matrix, mat_gamma)
1738
1739 CALL get_mat_cell_t_from_mat_gamma(mat_real_space, qs_env, kpoints, 2, 0)
1740
1741 NULLIFY (xkp, cell_to_index)
1742 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, cell_to_index=cell_to_index)
1743
1744 IF (ispin == 1) THEN
1745 NULLIFY (mat_kp)
1746 CALL dbcsr_allocate_matrix_set(mat_kp, nkp, 2)
1747 DO ikp = 1, nkp
1748 DO i_re_im = 1, 2
1749 ALLOCATE (mat_kp(ikp, i_re_im)%matrix)
1750 CALL dbcsr_create(matrix=mat_kp(ikp, i_re_im)%matrix, template=mat_gamma)
1751 CALL dbcsr_reserve_all_blocks(mat_kp(ikp, i_re_im)%matrix)
1752 CALL dbcsr_set(mat_kp(ikp, i_re_im)%matrix, 0.0_dp)
1753 END DO
1754 END DO
1755 END IF
1756
1757 IF (PRESENT(real_mat_real_space)) THEN
1758 CALL real_space_to_kpoint_transform_rpa(mat_kp(:, 1), mat_kp(:, 2), mat_real_space, kpoints, 0.0_dp, &
1759 real_mat_real_space)
1760 ELSE
1761 CALL real_space_to_kpoint_transform_rpa(mat_kp(:, 1), mat_kp(:, 2), mat_real_space, kpoints, 0.0_dp)
1762 END IF
1763
1764 DO i_cell = 1, num_cells
1765 CALL dbcsr_deallocate_matrix(mat_real_space(i_cell)%matrix)
1766 END DO
1767 DEALLOCATE (mat_real_space)
1768
1769 CALL timestop(handle)
1770
1771 END SUBROUTINE mat_kp_from_mat_gamma
1772
1773! **************************************************************************************************
1774!> \brief ...
1775!> \param qs_env ...
1776!> \param kpgeneral ...
1777! **************************************************************************************************
1778 SUBROUTINE get_kpgeneral_for_sigma_kpoints(qs_env, kpgeneral)
1779 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1780 REAL(kind=dp), DIMENSION(:, :), POINTER :: kpgeneral
1781
1782 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_kpgeneral_for_Sigma_kpoints'
1783
1784 INTEGER :: handle, i_kp_in_kp_line, i_special_kp, &
1785 i_x, ikk, j_y, k_z, n_kp_in_kp_line, &
1786 n_special_kp
1787 INTEGER, DIMENSION(:), POINTER :: nkp_grid
1788
1789 CALL timeset(routinen, handle)
1790
1791 n_special_kp = qs_env%mp2_env%ri_g0w0%n_special_kp
1792 n_kp_in_kp_line = qs_env%mp2_env%ri_g0w0%n_kp_in_kp_line
1793 IF (n_special_kp > 0) THEN
1794 qs_env%mp2_env%ri_g0w0%nkp_self_energy_special_kp = n_kp_in_kp_line*(n_special_kp - 1) + 1
1795 ELSE
1796 qs_env%mp2_env%ri_g0w0%nkp_self_energy_special_kp = 0
1797 END IF
1798
1799 qs_env%mp2_env%ri_g0w0%nkp_self_energy_monkh_pack = qs_env%mp2_env%ri_g0w0%kp_grid_Sigma(1)* &
1800 qs_env%mp2_env%ri_g0w0%kp_grid_Sigma(2)* &
1801 qs_env%mp2_env%ri_g0w0%kp_grid_Sigma(3)
1802
1803 qs_env%mp2_env%ri_g0w0%nkp_self_energy = qs_env%mp2_env%ri_g0w0%nkp_self_energy_special_kp + &
1804 qs_env%mp2_env%ri_g0w0%nkp_self_energy_monkh_pack
1805
1806 ALLOCATE (kpgeneral(3, qs_env%mp2_env%ri_g0w0%nkp_self_energy))
1807
1808 IF (n_special_kp > 0) THEN
1809
1810 kpgeneral(1:3, 1) = qs_env%mp2_env%ri_g0w0%xkp_special_kp(1:3, 1)
1811
1812 ikk = 1
1813
1814 DO i_special_kp = 2, n_special_kp
1815 DO i_kp_in_kp_line = 1, n_kp_in_kp_line
1816
1817 ikk = ikk + 1
1818 kpgeneral(1:3, ikk) = qs_env%mp2_env%ri_g0w0%xkp_special_kp(1:3, i_special_kp - 1) + &
1819 REAL(i_kp_in_kp_line, kind=dp)/real(n_kp_in_kp_line, kind=dp)* &
1820 (qs_env%mp2_env%ri_g0w0%xkp_special_kp(1:3, i_special_kp) - &
1821 qs_env%mp2_env%ri_g0w0%xkp_special_kp(1:3, i_special_kp - 1))
1822
1823 END DO
1824 END DO
1825
1826 ELSE
1827
1828 ikk = 0
1829
1830 END IF
1831
1832 nkp_grid => qs_env%mp2_env%ri_g0w0%kp_grid_Sigma
1833
1834 DO i_x = 1, nkp_grid(1)
1835 DO j_y = 1, nkp_grid(2)
1836 DO k_z = 1, nkp_grid(3)
1837 ikk = ikk + 1
1838 kpgeneral(1, ikk) = real(2*i_x - nkp_grid(1) - 1, kind=dp)/(2._dp*real(nkp_grid(1), kind=dp))
1839 kpgeneral(2, ikk) = real(2*j_y - nkp_grid(2) - 1, kind=dp)/(2._dp*real(nkp_grid(2), kind=dp))
1840 kpgeneral(3, ikk) = real(2*k_z - nkp_grid(3) - 1, kind=dp)/(2._dp*real(nkp_grid(3), kind=dp))
1841 END DO
1842 END DO
1843 END DO
1844
1845 CALL timestop(handle)
1846
1847 END SUBROUTINE get_kpgeneral_for_sigma_kpoints
1848
1849END 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:125
cell_types::pbc
Definition cell_types.F:104
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:56
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
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:233
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:349
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:1348
cp_cfm_basic_linalg::cp_cfm_column_scale
subroutine, public cp_cfm_column_scale(matrix_a, scaling)
Scales columns of the full matrix by corresponding factors.
Definition cp_cfm_basic_linalg.F:629
cp_cfm_cholesky
various cholesky decomposition related routines
Definition cp_cfm_cholesky.F:13
cp_cfm_cholesky::cp_cfm_cholesky_decompose
subroutine, public cp_cfm_cholesky_decompose(matrix, n, info_out)
Used to replace a symmetric positive definite matrix M with its Cholesky decomposition U: M = U^T * U...
Definition cp_cfm_cholesky.F:53
cp_cfm_cholesky::cp_cfm_cholesky_invert
subroutine, public cp_cfm_cholesky_invert(matrix, n, info_out)
Used to replace Cholesky decomposition by the inverse.
Definition cp_cfm_cholesky.F:124
cp_cfm_diag
used for collecting diagonalization schemes available for cp_cfm_type
Definition cp_cfm_diag.F:14
cp_cfm_diag::cp_cfm_geeig
subroutine, public cp_cfm_geeig(amatrix, bmatrix, eigenvectors, eigenvalues, work)
General Eigenvalue Problem AX = BXE Single option version: Cholesky decomposition of B.
Definition cp_cfm_diag.F:309
cp_cfm_diag::cp_cfm_heevd
subroutine, public cp_cfm_heevd(matrix, eigenvectors, eigenvalues)
Perform a diagonalisation of a complex matrix.
Definition cp_cfm_diag.F:74
cp_cfm_diag::cp_cfm_geeig_canon
subroutine, public cp_cfm_geeig_canon(amatrix, bmatrix, eigenvectors, eigenvalues, work, epseig)
General Eigenvalue Problem AX = BXE Use canonical orthogonalization.
Definition cp_cfm_diag.F:534
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:182
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:125
cp_cfm_types::cp_cfm_get_info
subroutine, public cp_cfm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, matrix_struct, para_env)
Returns information about a full matrix.
Definition cp_cfm_types.F:631
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:202
cp_cfm_types::cp_cfm_to_fm
subroutine, public cp_cfm_to_fm(msource, mtargetr, mtargeti)
Copy real and imaginary parts of a complex full matrix into separate real-value full matrices.
Definition cp_cfm_types.F:792
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:295
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:212
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_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:170
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:1524
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:534
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:165
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:1971
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:1125
input_constants::kp_weights_w_uniform
integer, parameter, public kp_weights_w_uniform
Definition input_constants.F:1125
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:1125
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:965
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:812
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:624
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)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:529
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:141
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:143
mathconstants::gaussi
complex(kind=dp), parameter, public gaussi
Definition mathconstants.F:142
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
mathconstants::z_zero
complex(kind=dp), parameter, public z_zero
Definition mathconstants.F:143
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:23
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:360
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:534
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)
Get the components of a MO set data structure.
Definition qs_mo_types.F:401
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 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:801
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:746
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)
...
Definition rpa_gw_kpoints_util.F:694
rpa_gw_kpoints_util::invert_eps_compute_w_and_erpa_kp
subroutine, public invert_eps_compute_w_and_erpa_kp(dimen_ri, num_integ_points, jquad, nkp, count_ev_sc_gw, para_env, erpa, tau_tj, tj, wj, weights_cos_tf_w_to_t, 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, fm_mat_minv_l_kpoints, fm_matrix_l_kpoints, fm_mat_w, fm_mat_ri_global_work, mat_minvvminv, fm_matrix_minv, fm_matrix_minv_vtrunc_minv)
...
Definition rpa_gw_kpoints_util.F:135
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:848
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:1266
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:1426
rpa_gw_kpoints_util::cp_cfm_power
subroutine, public cp_cfm_power(matrix, threshold, exponent, min_eigval)
...
Definition rpa_gw_kpoints_util.F:274
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:1703
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:1421
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
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:69
cp_control_types::dft_control_type
Definition cp_control_types.F:757
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:114
kpoint_types::kpoint_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:83
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:175
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
scf_control_types::scf_control_type
Definition scf_control_types.F:126