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mp2_ri_2c.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Framework for 2c-integrals for RI
10!> \par History
11!> 06.2012 created [Mauro Del Ben]
12!> 03.2019 separated from mp2_ri_gpw [Frederick Stein]
13! **************************************************************************************************
14MODULE mp2_ri_2c
15 USE atomic_kind_types, ONLY: atomic_kind_type,&
16 get_atomic_kind_set
17 USE basis_set_types, ONLY: gto_basis_set_p_type,&
18 gto_basis_set_type
19 USE cell_types, ONLY: cell_type,&
20 get_cell,&
21 plane_distance
22 USE constants_operator, ONLY: operator_coulomb
23 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
24 cp_blacs_env_release,&
25 cp_blacs_env_type
26 USE cp_cfm_basic_linalg, ONLY: cp_cfm_scale_and_add_fm
27 USE cp_cfm_types, ONLY: cp_cfm_create,&
28 cp_cfm_release,&
29 cp_cfm_to_fm,&
30 cp_cfm_type
31 USE cp_control_types, ONLY: dft_control_type
32 USE cp_dbcsr_api, ONLY: &
33 dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, &
34 dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_p_type, dbcsr_release, &
35 dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, &
36 dbcsr_type_symmetric
37 USE cp_dbcsr_contrib, ONLY: dbcsr_reserve_all_blocks
38 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
39 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
40 cp_dbcsr_dist2d_to_dist,&
41 dbcsr_allocate_matrix_set,&
42 dbcsr_deallocate_matrix_set
43 USE cp_eri_mme_interface, ONLY: cp_eri_mme_param
44 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
45 cp_fm_triangular_invert
46 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
47 USE cp_fm_diag, ONLY: choose_eigv_solver,&
48 cp_fm_power,&
49 cp_fm_syevx
50 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
51 cp_fm_struct_release,&
52 cp_fm_struct_type
53 USE cp_fm_types, ONLY: cp_fm_copy_general,&
54 cp_fm_create,&
55 cp_fm_get_info,&
56 cp_fm_release,&
57 cp_fm_set_all,&
58 cp_fm_to_fm,&
59 cp_fm_type
60 USE distribution_2d_types, ONLY: distribution_2d_type
61 USE group_dist_types, ONLY: create_group_dist,&
62 get_group_dist,&
63 group_dist_d1_type,&
64 release_group_dist
65 USE input_constants, ONLY: do_eri_gpw,&
66 do_eri_mme,&
67 do_eri_os,&
68 do_potential_coulomb,&
69 do_potential_id,&
70 do_potential_long,&
71 do_potential_truncated
72 USE kinds, ONLY: dp
73 USE kpoint_coulomb_2c, ONLY: build_2c_coulomb_matrix_kp
74 USE kpoint_methods, ONLY: kpoint_init_cell_index,&
75 rskp_transform
76 USE kpoint_types, ONLY: get_kpoint_info,&
77 kpoint_type
78 USE libint_2c_3c, ONLY: compare_potential_types,&
79 libint_potential_type
80 USE machine, ONLY: m_flush
81 USE message_passing, ONLY: mp_comm_type,&
82 mp_para_env_release,&
83 mp_para_env_type,&
84 mp_request_type
85 USE mp2_eri, ONLY: mp2_eri_2c_integrate
86 USE mp2_eri_gpw, ONLY: mp2_eri_2c_integrate_gpw
87 USE mp2_types, ONLY: integ_mat_buffer_type
88 USE parallel_gemm_api, ONLY: parallel_gemm
89 USE particle_methods, ONLY: get_particle_set
90 USE particle_types, ONLY: particle_type
91 USE qs_environment_types, ONLY: get_qs_env,&
92 qs_environment_type
93 USE qs_integral_utils, ONLY: basis_set_list_setup
94 USE qs_interactions, ONLY: init_interaction_radii
95 USE qs_kind_types, ONLY: get_qs_kind,&
96 qs_kind_type
97 USE qs_ks_types, ONLY: get_ks_env,&
98 set_ks_env
99 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
100 release_neighbor_list_sets
101 USE qs_tensors, ONLY: build_2c_integrals,&
102 build_2c_neighbor_lists
103 USE rpa_communication, ONLY: communicate_buffer
104 USE rpa_gw_kpoints_util, ONLY: cp_cfm_power
105
106!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num
107#include "./base/base_uses.f90"
108
109 IMPLICIT NONE
110
111 PRIVATE
112
113 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_ri_2c'
114
115 PUBLIC :: get_2c_integrals, trunc_coulomb_for_exchange, ri_2c_integral_mat, &
116 inversion_of_m_and_mult_with_chol_dec_of_v
117
118CONTAINS
119
120! **************************************************************************************************
121!> \brief ...
122!> \param qs_env ...
123!> \param eri_method ...
124!> \param eri_param ...
125!> \param para_env ...
126!> \param para_env_sub ...
127!> \param mp2_memory ...
128!> \param my_Lrows ...
129!> \param my_Vrows ...
130!> \param fm_matrix_PQ ...
131!> \param ngroup ...
132!> \param color_sub ...
133!> \param dimen_RI ...
134!> \param dimen_RI_red reduced RI dimension, needed if we perform SVD instead of Cholesky
135!> \param kpoints ...
136!> \param my_group_L_size ...
137!> \param my_group_L_start ...
138!> \param my_group_L_end ...
139!> \param gd_array ...
140!> \param calc_PQ_cond_num ...
141!> \param do_svd ...
142!> \param eps_svd ...
143!> \param potential ...
144!> \param ri_metric ...
145!> \param fm_matrix_L_kpoints ...
146!> \param fm_matrix_Minv_L_kpoints ...
147!> \param fm_matrix_Minv ...
148!> \param fm_matrix_Minv_Vtrunc_Minv ...
149!> \param do_im_time ...
150!> \param do_kpoints ...
151!> \param mp2_eps_pgf_orb_S ...
152!> \param qs_kind_set ...
153!> \param sab_orb_sub ...
154!> \param calc_forces ...
155!> \param unit_nr ...
156! **************************************************************************************************
157 SUBROUTINE get_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, mp2_memory, &
158 my_Lrows, my_Vrows, fm_matrix_PQ, ngroup, color_sub, dimen_RI, dimen_RI_red, &
159 kpoints, my_group_L_size, my_group_L_start, my_group_L_end, &
160 gd_array, calc_PQ_cond_num, do_svd, eps_svd, potential, ri_metric, &
161 fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, &
162 fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, &
163 do_im_time, do_kpoints, mp2_eps_pgf_orb_S, qs_kind_set, sab_orb_sub, calc_forces, unit_nr)
164
165 TYPE(qs_environment_type), POINTER :: qs_env
166 INTEGER, INTENT(IN) :: eri_method
167 TYPE(cp_eri_mme_param), POINTER :: eri_param
168 TYPE(mp_para_env_type), POINTER :: para_env, para_env_sub
169 REAL(kind=dp), INTENT(IN) :: mp2_memory
170 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
171 INTENT(OUT) :: my_lrows, my_vrows
172 TYPE(cp_fm_type), INTENT(OUT) :: fm_matrix_pq
173 INTEGER, INTENT(IN) :: ngroup, color_sub
174 INTEGER, INTENT(OUT) :: dimen_ri, dimen_ri_red
175 TYPE(kpoint_type), POINTER :: kpoints
176 INTEGER, INTENT(OUT) :: my_group_l_size, my_group_l_start, &
177 my_group_l_end
178 TYPE(group_dist_d1_type), INTENT(OUT) :: gd_array
179 LOGICAL, INTENT(IN) :: calc_pq_cond_num, do_svd
180 REAL(kind=dp), INTENT(IN) :: eps_svd
181 TYPE(libint_potential_type) :: potential, ri_metric
182 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, &
183 fm_matrix_minv_l_kpoints, &
184 fm_matrix_minv, &
185 fm_matrix_minv_vtrunc_minv
186 LOGICAL, INTENT(IN) :: do_im_time, do_kpoints
187 REAL(kind=dp), INTENT(IN) :: mp2_eps_pgf_orb_s
188 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
189 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
190 POINTER :: sab_orb_sub
191 LOGICAL, INTENT(IN) :: calc_forces
192 INTEGER, INTENT(IN) :: unit_nr
193
194 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_2c_integrals'
195
196 INTEGER :: handle, num_small_eigen
197 REAL(kind=dp) :: cond_num, eps_pgf_orb_old
198 TYPE(cp_fm_type) :: fm_matrix_l_work, fm_matrix_m_inv_work, &
199 fm_matrix_v
200 TYPE(dft_control_type), POINTER :: dft_control
201 TYPE(libint_potential_type) :: trunc_coulomb
202 TYPE(mp_para_env_type), POINTER :: para_env_l
203
204 CALL timeset(routinen, handle)
205
206 ! calculate V and store it in fm_matrix_L_work
207 CALL compute_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, para_env_l, mp2_memory, &
208 fm_matrix_l_work, ngroup, color_sub, dimen_ri, &
209 my_group_l_size, my_group_l_start, my_group_l_end, &
210 gd_array, calc_pq_cond_num, cond_num, &
211 num_small_eigen, potential, sab_orb_sub, do_im_time=do_im_time)
212
213 IF (do_im_time .AND. calc_forces) THEN
214 !need a copy of the (P|Q) integrals
215 CALL cp_fm_create(fm_matrix_pq, fm_matrix_l_work%matrix_struct)
216 CALL cp_fm_to_fm(fm_matrix_l_work, fm_matrix_pq)
217 END IF
218
219 dimen_ri_red = dimen_ri
220
221 IF (compare_potential_types(ri_metric, potential) .AND. .NOT. do_im_time) THEN
222 CALL decomp_mat_l(fm_matrix_l_work, do_svd, eps_svd, num_small_eigen, cond_num, .true., gd_array, ngroup, &
223 dimen_ri, dimen_ri_red, para_env)
224 ELSE
225
226 ! RI-metric matrix (depending on RI metric: Coulomb, overlap or truncated Coulomb)
227 IF (do_im_time) THEN
228 CALL get_qs_env(qs_env, dft_control=dft_control)
229
230 ! re-init the radii to be able to generate pair lists with appropriate screening for overlap matrix
231 eps_pgf_orb_old = dft_control%qs_control%eps_pgf_orb
232 dft_control%qs_control%eps_pgf_orb = mp2_eps_pgf_orb_s
233 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
234
235 CALL ri_2c_integral_mat(qs_env, fm_matrix_minv_l_kpoints, fm_matrix_l_work, dimen_ri, ri_metric, &
236 do_kpoints, kpoints, put_mat_ks_env=.true., &
237 regularization_ri=qs_env%mp2_env%ri_rpa_im_time%regularization_RI)
238
239 ! re-init the radii to previous values
240 dft_control%qs_control%eps_pgf_orb = eps_pgf_orb_old
241 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
242
243 ! GPW overlap matrix
244 ELSE
245
246 CALL mp_para_env_release(para_env_l)
247 CALL release_group_dist(gd_array)
248
249 ALLOCATE (fm_matrix_minv_l_kpoints(1, 1))
250
251 ! Calculate matrix of RI operator (for overlap metric: S), store it in fm_matrix_Minv_L_kpoints
252 CALL compute_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, para_env_l, mp2_memory, &
253 fm_matrix_minv_l_kpoints(1, 1), ngroup, color_sub, dimen_ri, &
254 my_group_l_size, my_group_l_start, my_group_l_end, &
255 gd_array, calc_pq_cond_num, cond_num, &
256 num_small_eigen, ri_metric, sab_orb_sub, &
257 fm_matrix_l_extern=fm_matrix_l_work)
258
259 END IF
260
261 IF (do_kpoints) THEN
262
263 ! k-dependent 1/r Coulomb matrix V_PQ(k)
264 CALL compute_v_by_lattice_sum(qs_env, fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, kpoints)
265
266 CALL inversion_of_m_and_mult_with_chol_dec_of_v(fm_matrix_minv_l_kpoints, fm_matrix_l_kpoints, dimen_ri, &
267 kpoints, qs_env%mp2_env%ri_rpa_im_time%eps_eigval_S)
268
269 CALL trunc_coulomb_for_exchange(qs_env, trunc_coulomb)
270
271 ! Gamma-only truncated Coulomb matrix V^tr with cutoff radius = half the unit cell size; for exchange self-energy
272 CALL ri_2c_integral_mat(qs_env, fm_matrix_minv_vtrunc_minv, fm_matrix_l_work, dimen_ri, trunc_coulomb, &
273 do_kpoints=.false., kpoints=kpoints, put_mat_ks_env=.false., regularization_ri=0.0_dp)
274
275 ! Gamma-only RI-metric matrix; for computing Gamma-only/MIC self-energy
276 CALL ri_2c_integral_mat(qs_env, fm_matrix_minv, fm_matrix_l_work, dimen_ri, ri_metric, &
277 do_kpoints=.false., kpoints=kpoints, put_mat_ks_env=.false., regularization_ri=0.0_dp)
278
279 CALL gamma_only_inversion_of_m_and_mult_with_chol_dec_of_vtrunc(fm_matrix_minv_vtrunc_minv, &
280 fm_matrix_minv, qs_env)
281 ELSE
282 IF (calc_forces .AND. (.NOT. do_im_time)) THEN
283 ! For the gradients, we make a copy of the inverse root of L
284 CALL cp_fm_create(fm_matrix_v, fm_matrix_l_work%matrix_struct)
285 CALL cp_fm_to_fm(fm_matrix_l_work, fm_matrix_v)
286
287 CALL decomp_mat_l(fm_matrix_v, do_svd, eps_svd, num_small_eigen, cond_num, .true., gd_array, ngroup, &
288 dimen_ri, dimen_ri_red, para_env)
289 END IF
290
291 CALL decomp_mat_l(fm_matrix_l_work, do_svd, eps_svd, num_small_eigen, cond_num, .false., gd_array, ngroup, &
292 dimen_ri, dimen_ri_red, para_env)
293
294 CALL decomp_mat_l(fm_matrix_minv_l_kpoints(1, 1), .false., 0.0_dp, num_small_eigen, cond_num, .true., &
295 gd_array, ngroup, dimen_ri, dimen_ri_red, para_env)
296
297 CALL cp_fm_create(fm_matrix_m_inv_work, fm_matrix_minv_l_kpoints(1, 1)%matrix_struct)
298 CALL cp_fm_set_all(fm_matrix_m_inv_work, 0.0_dp)
299
300 CALL parallel_gemm('N', 'T', dimen_ri, dimen_ri, dimen_ri, 1.0_dp, fm_matrix_minv_l_kpoints(1, 1), &
301 fm_matrix_minv_l_kpoints(1, 1), 0.0_dp, fm_matrix_m_inv_work)
302
303 IF (do_svd) THEN
304 ! We have to reset the size of fm_matrix_Minv_L_kpoints
305 CALL reset_size_matrix(fm_matrix_minv_l_kpoints(1, 1), dimen_ri_red, fm_matrix_l_work%matrix_struct)
306
307 ! L (=fm_matrix_Minv_L_kpoints) = S^(-1)*chol_dec(V)
308 CALL parallel_gemm('T', 'N', dimen_ri, dimen_ri_red, dimen_ri, 1.0_dp, fm_matrix_m_inv_work, &
309 fm_matrix_l_work, 0.0_dp, fm_matrix_minv_l_kpoints(1, 1))
310 ELSE
311 ! L (=fm_matrix_Minv_L_kpoints) = S^(-1)*chol_dec(V)
312 CALL parallel_gemm('T', 'T', dimen_ri, dimen_ri, dimen_ri, 1.0_dp, fm_matrix_m_inv_work, &
313 fm_matrix_l_work, 0.0_dp, fm_matrix_minv_l_kpoints(1, 1))
314 END IF
315
316 ! clean the S_inv matrix
317 CALL cp_fm_release(fm_matrix_m_inv_work)
318 END IF
319
320 IF (.NOT. do_im_time) THEN
321
322 CALL cp_fm_to_fm(fm_matrix_minv_l_kpoints(1, 1), fm_matrix_l_work)
323 CALL cp_fm_release(fm_matrix_minv_l_kpoints)
324
325 END IF
326
327 END IF
328
329 ! If the group distribution changed because of an SVD, we get the new values here
330 CALL get_group_dist(gd_array, color_sub, my_group_l_start, my_group_l_end, my_group_l_size)
331
332 IF (.NOT. do_im_time) THEN
333 IF (unit_nr > 0) THEN
334 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") "RI_INFO| Cholesky decomposition group size:", para_env_l%num_pe
335 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") "RI_INFO| Number of groups for auxiliary basis functions", ngroup
336 IF (calc_pq_cond_num .OR. do_svd) THEN
337 WRITE (unit=unit_nr, fmt="(T3,A,T67,ES14.5)") &
338 "RI_INFO| Condition number of the (P|Q):", cond_num
339 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
340 "RI_INFO| Number of non-positive Eigenvalues of (P|Q):", num_small_eigen
341 END IF
342 CALL m_flush(unit_nr)
343 END IF
344
345 ! replicate the necessary row of the L^{-1} matrix on each proc
346 CALL grep_lcols(fm_matrix_l_work, my_group_l_start, my_group_l_end, my_group_l_size, my_lrows)
347 IF (calc_forces .AND. .NOT. compare_potential_types(qs_env%mp2_env%ri_metric, &
348 qs_env%mp2_env%potential_parameter)) THEN
349 CALL grep_lcols(fm_matrix_v, my_group_l_start, my_group_l_end, my_group_l_size, my_vrows)
350 END IF
351 END IF
352 CALL cp_fm_release(fm_matrix_l_work)
353 IF (calc_forces .AND. .NOT. (do_im_time .OR. compare_potential_types(qs_env%mp2_env%ri_metric, &
354 qs_env%mp2_env%potential_parameter))) CALL cp_fm_release(fm_matrix_v)
355 CALL mp_para_env_release(para_env_l)
356
357 CALL timestop(handle)
358
359 END SUBROUTINE get_2c_integrals
360
361! **************************************************************************************************
362!> \brief ...
363!> \param fm_matrix_L ...
364!> \param do_svd ...
365!> \param eps_svd ...
366!> \param num_small_eigen ...
367!> \param cond_num ...
368!> \param do_inversion ...
369!> \param gd_array ...
370!> \param ngroup ...
371!> \param dimen_RI ...
372!> \param dimen_RI_red ...
373!> \param para_env ...
374! **************************************************************************************************
375 SUBROUTINE decomp_mat_l(fm_matrix_L, do_svd, eps_svd, num_small_eigen, cond_num, do_inversion, gd_array, ngroup, &
376 dimen_RI, dimen_RI_red, para_env)
377
378 TYPE(cp_fm_type), INTENT(INOUT) :: fm_matrix_l
379 LOGICAL, INTENT(IN) :: do_svd
380 REAL(kind=dp), INTENT(IN) :: eps_svd
381 INTEGER, INTENT(INOUT) :: num_small_eigen
382 REAL(kind=dp), INTENT(INOUT) :: cond_num
383 LOGICAL, INTENT(IN) :: do_inversion
384 TYPE(group_dist_d1_type), INTENT(INOUT) :: gd_array
385 INTEGER, INTENT(IN) :: ngroup, dimen_ri
386 INTEGER, INTENT(INOUT) :: dimen_ri_red
387 TYPE(mp_para_env_type), INTENT(IN) :: para_env
388
389 IF (do_svd) THEN
390 CALL matrix_root_with_svd(fm_matrix_l, num_small_eigen, cond_num, eps_svd, do_inversion, para_env)
391
392 dimen_ri_red = dimen_ri - num_small_eigen
393
394 ! We changed the size of fm_matrix_L in matrix_root_with_svd.
395 ! So, we have to get new group sizes
396 CALL release_group_dist(gd_array)
397
398 CALL create_group_dist(gd_array, ngroup, dimen_ri_red)
399 ELSE
400
401 ! calculate Cholesky decomposition L (V=LL^T)
402 CALL cholesky_decomp(fm_matrix_l, dimen_ri, do_inversion=do_inversion)
403
404 IF (do_inversion) CALL invert_mat(fm_matrix_l)
405 END IF
406
407 END SUBROUTINE decomp_mat_l
408
409! **************************************************************************************************
410!> \brief ...
411!> \param qs_env ...
412!> \param fm_matrix_L_kpoints ...
413!> \param fm_matrix_Minv_L_kpoints ...
414!> \param kpoints ...
415! **************************************************************************************************
416 SUBROUTINE compute_v_by_lattice_sum(qs_env, fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, kpoints)
417 TYPE(qs_environment_type), POINTER :: qs_env
418 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, &
419 fm_matrix_minv_l_kpoints
420 TYPE(kpoint_type), POINTER :: kpoints
421
422 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_V_by_lattice_sum'
423
424 INTEGER :: handle, i_dim, i_real_imag, ikp, nkp, &
425 nkp_extra, nkp_orig
426 INTEGER, DIMENSION(3) :: nkp_grid_orig, periodic
427 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
428 TYPE(cell_type), POINTER :: cell
429 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_ri_aux_transl, matrix_v_ri_kp
430 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
431 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
432
433 CALL timeset(routinen, handle)
434
435 NULLIFY (matrix_s_ri_aux_transl, particle_set, cell, qs_kind_set)
436
437 CALL get_qs_env(qs_env=qs_env, &
438 matrix_s_ri_aux_kp=matrix_s_ri_aux_transl, &
439 particle_set=particle_set, &
440 cell=cell, &
441 qs_kind_set=qs_kind_set, &
442 atomic_kind_set=atomic_kind_set)
443
444 ! check that we have a 2n x 2m x 2k mesh to guarantee good convergence
445 CALL get_cell(cell=cell, periodic=periodic)
446 DO i_dim = 1, 3
447 IF (periodic(i_dim) == 1) THEN
448 cpassert(modulo(kpoints%nkp_grid(i_dim), 2) == 0)
449 END IF
450 END DO
451
452 nkp = kpoints%nkp
453
454 ALLOCATE (fm_matrix_l_kpoints(nkp, 2))
455 DO ikp = 1, nkp
456 DO i_real_imag = 1, 2
457 CALL cp_fm_create(fm_matrix_l_kpoints(ikp, i_real_imag), &
458 fm_matrix_minv_l_kpoints(1, i_real_imag)%matrix_struct)
459 CALL cp_fm_set_all(fm_matrix_l_kpoints(ikp, i_real_imag), 0.0_dp)
460 END DO
461 END DO
462
463 CALL allocate_matrix_v_ri_kp(matrix_v_ri_kp, matrix_s_ri_aux_transl, nkp)
464
465 IF (qs_env%mp2_env%ri_rpa_im_time%do_extrapolate_kpoints) THEN
466
467 nkp_orig = qs_env%mp2_env%ri_rpa_im_time%nkp_orig
468 nkp_extra = qs_env%mp2_env%ri_rpa_im_time%nkp_extra
469
470 CALL build_2c_coulomb_matrix_kp(matrix_v_ri_kp, kpoints, basis_type="RI_AUX", &
471 cell=cell, particle_set=particle_set, qs_kind_set=qs_kind_set, &
472 atomic_kind_set=atomic_kind_set, &
473 size_lattice_sum=qs_env%mp2_env%mp2_gpw%size_lattice_sum, &
474 operator_type=operator_coulomb, ikp_start=1, ikp_end=nkp_orig)
475
476 nkp_grid_orig = kpoints%nkp_grid
477 kpoints%nkp_grid(1:3) = qs_env%mp2_env%ri_rpa_im_time%kp_grid_extra(1:3)
478
479 CALL build_2c_coulomb_matrix_kp(matrix_v_ri_kp, kpoints, basis_type="RI_AUX", &
480 cell=cell, particle_set=particle_set, qs_kind_set=qs_kind_set, &
481 atomic_kind_set=atomic_kind_set, &
482 size_lattice_sum=qs_env%mp2_env%mp2_gpw%size_lattice_sum, &
483 operator_type=operator_coulomb, ikp_start=nkp_orig + 1, ikp_end=nkp)
484
485 kpoints%nkp_grid = nkp_grid_orig
486
487 ELSE
488
489 CALL build_2c_coulomb_matrix_kp(matrix_v_ri_kp, kpoints, basis_type="RI_AUX", &
490 cell=cell, particle_set=particle_set, qs_kind_set=qs_kind_set, &
491 atomic_kind_set=atomic_kind_set, &
492 size_lattice_sum=qs_env%mp2_env%mp2_gpw%size_lattice_sum, &
493 operator_type=operator_coulomb, ikp_start=1, ikp_end=nkp)
494
495 END IF
496
497 DO ikp = 1, nkp
498
499 CALL copy_dbcsr_to_fm(matrix_v_ri_kp(ikp, 1)%matrix, fm_matrix_l_kpoints(ikp, 1))
500 CALL copy_dbcsr_to_fm(matrix_v_ri_kp(ikp, 2)%matrix, fm_matrix_l_kpoints(ikp, 2))
501
502 END DO
503
504 CALL dbcsr_deallocate_matrix_set(matrix_v_ri_kp)
505
506 CALL timestop(handle)
507
508 END SUBROUTINE compute_v_by_lattice_sum
509
510! **************************************************************************************************
511!> \brief ...
512!> \param matrix_v_RI_kp ...
513!> \param matrix_s_RI_aux_transl ...
514!> \param nkp ...
515! **************************************************************************************************
516 SUBROUTINE allocate_matrix_v_ri_kp(matrix_v_RI_kp, matrix_s_RI_aux_transl, nkp)
517
518 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_v_ri_kp, matrix_s_ri_aux_transl
519 INTEGER :: nkp
520
521 INTEGER :: ikp
522
523 NULLIFY (matrix_v_ri_kp)
524 CALL dbcsr_allocate_matrix_set(matrix_v_ri_kp, nkp, 2)
525
526 DO ikp = 1, nkp
527
528 ALLOCATE (matrix_v_ri_kp(ikp, 1)%matrix)
529 CALL dbcsr_create(matrix_v_ri_kp(ikp, 1)%matrix, template=matrix_s_ri_aux_transl(1, 1)%matrix, &
530 matrix_type=dbcsr_type_no_symmetry)
531 CALL dbcsr_reserve_all_blocks(matrix_v_ri_kp(ikp, 1)%matrix)
532 CALL dbcsr_set(matrix_v_ri_kp(ikp, 1)%matrix, 0.0_dp)
533
534 ALLOCATE (matrix_v_ri_kp(ikp, 2)%matrix)
535 CALL dbcsr_create(matrix_v_ri_kp(ikp, 2)%matrix, template=matrix_s_ri_aux_transl(1, 1)%matrix, &
536 matrix_type=dbcsr_type_no_symmetry)
537 CALL dbcsr_reserve_all_blocks(matrix_v_ri_kp(ikp, 2)%matrix)
538 CALL dbcsr_set(matrix_v_ri_kp(ikp, 2)%matrix, 0.0_dp)
539
540 END DO
541
542 END SUBROUTINE allocate_matrix_v_ri_kp
543
544! **************************************************************************************************
545!> \brief ...
546!> \param qs_env ...
547!> \param fm_matrix_Minv_L_kpoints ...
548!> \param fm_matrix_L ...
549!> \param dimen_RI ...
550!> \param ri_metric ...
551!> \param do_kpoints ...
552!> \param kpoints ...
553!> \param put_mat_KS_env ...
554!> \param regularization_RI ...
555!> \param ikp_ext ...
556!> \param do_build_cell_index ...
557! **************************************************************************************************
558 SUBROUTINE ri_2c_integral_mat(qs_env, fm_matrix_Minv_L_kpoints, fm_matrix_L, dimen_RI, ri_metric, &
559 do_kpoints, kpoints, put_mat_KS_env, regularization_RI, ikp_ext, &
560 do_build_cell_index)
561
562 TYPE(qs_environment_type), POINTER :: qs_env
563 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_minv_l_kpoints
564 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_l
565 INTEGER, INTENT(IN) :: dimen_ri
566 TYPE(libint_potential_type) :: ri_metric
567 LOGICAL, INTENT(IN) :: do_kpoints
568 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
569 LOGICAL, OPTIONAL :: put_mat_ks_env
570 REAL(kind=dp), OPTIONAL :: regularization_ri
571 INTEGER, OPTIONAL :: ikp_ext
572 LOGICAL, OPTIONAL :: do_build_cell_index
573
574 CHARACTER(LEN=*), PARAMETER :: routinen = 'RI_2c_integral_mat'
575
576 INTEGER :: handle, i_real_imag, i_size, ikp, &
577 ikp_for_xkp, img, n_real_imag, natom, &
578 nimg, nkind, nkp
579 INTEGER, ALLOCATABLE, DIMENSION(:) :: sizes_ri
580 INTEGER, DIMENSION(:), POINTER :: col_bsize, row_bsize
581 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
582 LOGICAL :: my_do_build_cell_index, my_put_mat_ks_env
583 REAL(kind=dp) :: my_regularization_ri
584 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
585 TYPE(cp_blacs_env_type), POINTER :: blacs_env
586 TYPE(cp_fm_struct_type), POINTER :: fm_struct
587 TYPE(cp_fm_type) :: fm_matrix_s_global
588 TYPE(dbcsr_distribution_type) :: dbcsr_dist
589 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_ri_aux_transl
590 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: mat_2c
591 TYPE(dbcsr_type), POINTER :: cmatrix, matrix_s_ri_aux_desymm, &
592 rmatrix, tmpmat
593 TYPE(dft_control_type), POINTER :: dft_control
594 TYPE(distribution_2d_type), POINTER :: dist_2d
595 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_ri
596 TYPE(mp_para_env_type), POINTER :: para_env
597 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
598 POINTER :: sab_ri
599 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
600 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
601
602 CALL timeset(routinen, handle)
603
604 NULLIFY (sab_ri, matrix_s_ri_aux_transl, dist_2d)
605
606 IF (PRESENT(regularization_ri)) THEN
607 my_regularization_ri = regularization_ri
608 ELSE
609 my_regularization_ri = 0.0_dp
610 END IF
611
612 IF (PRESENT(put_mat_ks_env)) THEN
613 my_put_mat_ks_env = put_mat_ks_env
614 ELSE
615 my_put_mat_ks_env = .false.
616 END IF
617
618 IF (PRESENT(do_build_cell_index)) THEN
619 my_do_build_cell_index = do_build_cell_index
620 ELSE
621 my_do_build_cell_index = .false.
622 END IF
623
624 CALL get_qs_env(qs_env=qs_env, &
625 para_env=para_env, &
626 blacs_env=blacs_env, &
627 nkind=nkind, &
628 distribution_2d=dist_2d, &
629 qs_kind_set=qs_kind_set, &
630 particle_set=particle_set, &
631 dft_control=dft_control, &
632 natom=natom)
633
634 ALLOCATE (sizes_ri(natom))
635 ALLOCATE (basis_set_ri(nkind))
636
637 CALL basis_set_list_setup(basis_set_ri, 'RI_AUX', qs_kind_set)
638 CALL get_particle_set(particle_set, qs_kind_set, nsgf=sizes_ri, basis=basis_set_ri)
639
640 CALL build_2c_neighbor_lists(sab_ri, basis_set_ri, basis_set_ri, ri_metric, "RPA_2c_nl_RI", qs_env, &
641 sym_ij=.true., dist_2d=dist_2d)
642
643 CALL cp_dbcsr_dist2d_to_dist(dist_2d, dbcsr_dist)
644 ALLOCATE (row_bsize(SIZE(sizes_ri)))
645 ALLOCATE (col_bsize(SIZE(sizes_ri)))
646 row_bsize(:) = sizes_ri
647 col_bsize(:) = sizes_ri
648
649 IF (do_kpoints) THEN
650 cpassert(PRESENT(kpoints))
651 IF (my_do_build_cell_index) THEN
652 CALL kpoint_init_cell_index(kpoints, sab_ri, para_env, dft_control)
653 END IF
654 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, &
655 cell_to_index=cell_to_index)
656 n_real_imag = 2
657 nimg = dft_control%nimages
658 ELSE
659 nkp = 1
660 n_real_imag = 1
661 nimg = 1
662 END IF
663
664 ALLOCATE (mat_2c(nimg))
665 CALL dbcsr_create(mat_2c(1), "(RI|RI)", dbcsr_dist, dbcsr_type_symmetric, &
666 row_bsize, col_bsize)
667 DEALLOCATE (row_bsize, col_bsize)
668
669 DO img = 2, nimg
670 CALL dbcsr_create(mat_2c(img), template=mat_2c(1))
671 END DO
672
673 CALL build_2c_integrals(mat_2c, 0.0_dp, qs_env, sab_ri, basis_set_ri, basis_set_ri, &
674 ri_metric, do_kpoints=do_kpoints, ext_kpoints=kpoints, &
675 regularization_ri=my_regularization_ri)
676
677 CALL dbcsr_distribution_release(dbcsr_dist)
678 DEALLOCATE (basis_set_ri)
679
680 IF (my_put_mat_ks_env) THEN
681 CALL get_ks_env(qs_env%ks_env, matrix_s_ri_aux_kp=matrix_s_ri_aux_transl)
682 IF (ASSOCIATED(matrix_s_ri_aux_transl)) CALL dbcsr_deallocate_matrix_set(matrix_s_ri_aux_transl)
683 END IF
684 CALL dbcsr_allocate_matrix_set(matrix_s_ri_aux_transl, 1, nimg)
685 DO img = 1, nimg
686 ALLOCATE (matrix_s_ri_aux_transl(1, img)%matrix)
687 CALL dbcsr_copy(matrix_s_ri_aux_transl(1, img)%matrix, mat_2c(img))
688 CALL dbcsr_release(mat_2c(img))
689 END DO
690
691 IF (my_put_mat_ks_env) THEN
692 CALL set_ks_env(qs_env%ks_env, matrix_s_ri_aux_kp=matrix_s_ri_aux_transl)
693 END IF
694
695 IF (PRESENT(ikp_ext)) nkp = 1
696
697 ALLOCATE (fm_matrix_minv_l_kpoints(nkp, n_real_imag))
698 DO i_size = 1, nkp
699 DO i_real_imag = 1, n_real_imag
700 CALL cp_fm_create(fm_matrix_minv_l_kpoints(i_size, i_real_imag), fm_matrix_l%matrix_struct)
701 CALL cp_fm_set_all(fm_matrix_minv_l_kpoints(i_size, i_real_imag), 0.0_dp)
702 END DO
703 END DO
704
705 NULLIFY (fm_struct)
706 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
707 ncol_global=dimen_ri, para_env=para_env)
708
709 CALL cp_fm_create(fm_matrix_s_global, fm_struct)
710 CALL cp_fm_set_all(fm_matrix_s_global, 0.0_dp)
711
712 IF (do_kpoints) THEN
713
714 ALLOCATE (rmatrix, cmatrix, tmpmat)
715 CALL dbcsr_create(rmatrix, template=matrix_s_ri_aux_transl(1, 1)%matrix, &
716 matrix_type=dbcsr_type_symmetric)
717 CALL dbcsr_create(cmatrix, template=matrix_s_ri_aux_transl(1, 1)%matrix, &
718 matrix_type=dbcsr_type_antisymmetric)
719 CALL dbcsr_create(tmpmat, template=matrix_s_ri_aux_transl(1, 1)%matrix, &
720 matrix_type=dbcsr_type_no_symmetry)
721 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_ri)
722 CALL cp_dbcsr_alloc_block_from_nbl(cmatrix, sab_ri)
723
724 DO ikp = 1, nkp
725
726 ! s matrix is not spin dependent, double the work
727 CALL dbcsr_set(rmatrix, 0.0_dp)
728 CALL dbcsr_set(cmatrix, 0.0_dp)
729
730 IF (PRESENT(ikp_ext)) THEN
731 ikp_for_xkp = ikp_ext
732 ELSE
733 ikp_for_xkp = ikp
734 END IF
735
736 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_s_ri_aux_transl, ispin=1, &
737 xkp=xkp(1:3, ikp_for_xkp), cell_to_index=cell_to_index, sab_nl=sab_ri)
738
739 CALL dbcsr_set(tmpmat, 0.0_dp)
740 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
741
742 CALL cp_fm_set_all(fm_matrix_s_global, 0.0_dp)
743 CALL copy_dbcsr_to_fm(tmpmat, fm_matrix_s_global)
744 CALL cp_fm_copy_general(fm_matrix_s_global, fm_matrix_minv_l_kpoints(ikp, 1), para_env)
745
746 CALL dbcsr_set(tmpmat, 0.0_dp)
747 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
748
749 CALL cp_fm_set_all(fm_matrix_s_global, 0.0_dp)
750 CALL copy_dbcsr_to_fm(tmpmat, fm_matrix_s_global)
751 CALL cp_fm_copy_general(fm_matrix_s_global, fm_matrix_minv_l_kpoints(ikp, 2), para_env)
752
753 END DO
754
755 CALL dbcsr_deallocate_matrix(rmatrix)
756 CALL dbcsr_deallocate_matrix(cmatrix)
757 CALL dbcsr_deallocate_matrix(tmpmat)
758
759 ELSE
760
761 NULLIFY (matrix_s_ri_aux_desymm)
762 ALLOCATE (matrix_s_ri_aux_desymm)
763 CALL dbcsr_create(matrix_s_ri_aux_desymm, template=matrix_s_ri_aux_transl(1, 1)%matrix, &
764 name='S_RI non_symm', matrix_type=dbcsr_type_no_symmetry)
765
766 CALL dbcsr_desymmetrize(matrix_s_ri_aux_transl(1, 1)%matrix, matrix_s_ri_aux_desymm)
767
768 CALL copy_dbcsr_to_fm(matrix_s_ri_aux_desymm, fm_matrix_s_global)
769
770 CALL cp_fm_copy_general(fm_matrix_s_global, fm_matrix_minv_l_kpoints(1, 1), para_env)
771
772 CALL dbcsr_deallocate_matrix(matrix_s_ri_aux_desymm)
773
774 END IF
775
776 CALL release_neighbor_list_sets(sab_ri)
777
778 CALL cp_fm_struct_release(fm_struct)
779
780 CALL cp_fm_release(fm_matrix_s_global)
781
782 IF (.NOT. my_put_mat_ks_env) THEN
783 CALL dbcsr_deallocate_matrix_set(matrix_s_ri_aux_transl)
784 END IF
785
786 CALL timestop(handle)
787
788 END SUBROUTINE ri_2c_integral_mat
789
790! **************************************************************************************************
791!> \brief ...
792!> \param qs_env ...
793!> \param eri_method ...
794!> \param eri_param ...
795!> \param para_env ...
796!> \param para_env_sub ...
797!> \param para_env_L ...
798!> \param mp2_memory ...
799!> \param fm_matrix_L ...
800!> \param ngroup ...
801!> \param color_sub ...
802!> \param dimen_RI ...
803!> \param my_group_L_size ...
804!> \param my_group_L_start ...
805!> \param my_group_L_end ...
806!> \param gd_array ...
807!> \param calc_PQ_cond_num ...
808!> \param cond_num ...
809!> \param num_small_eigen ...
810!> \param potential ...
811!> \param sab_orb_sub ...
812!> \param do_im_time ...
813!> \param fm_matrix_L_extern ...
814! **************************************************************************************************
815 SUBROUTINE compute_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, para_env_L, mp2_memory, &
816 fm_matrix_L, ngroup, color_sub, dimen_RI, &
817 my_group_L_size, my_group_L_start, my_group_L_end, &
818 gd_array, calc_PQ_cond_num, cond_num, num_small_eigen, potential, &
819 sab_orb_sub, do_im_time, fm_matrix_L_extern)
820
821 TYPE(qs_environment_type), POINTER :: qs_env
822 INTEGER, INTENT(IN) :: eri_method
823 TYPE(cp_eri_mme_param), POINTER :: eri_param
824 TYPE(mp_para_env_type), INTENT(IN) :: para_env
825 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env_sub
826 TYPE(mp_para_env_type), INTENT(OUT), POINTER :: para_env_l
827 REAL(kind=dp), INTENT(IN) :: mp2_memory
828 TYPE(cp_fm_type), INTENT(OUT) :: fm_matrix_l
829 INTEGER, INTENT(IN) :: ngroup, color_sub
830 INTEGER, INTENT(OUT) :: dimen_ri, my_group_l_size, &
831 my_group_l_start, my_group_l_end
832 TYPE(group_dist_d1_type), INTENT(OUT) :: gd_array
833 LOGICAL, INTENT(IN) :: calc_pq_cond_num
834 REAL(kind=dp), INTENT(OUT) :: cond_num
835 INTEGER, INTENT(OUT) :: num_small_eigen
836 TYPE(libint_potential_type), INTENT(IN) :: potential
837 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
838 POINTER :: sab_orb_sub
839 LOGICAL, INTENT(IN), OPTIONAL :: do_im_time
840 TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: fm_matrix_l_extern
841
842 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_2c_integrals'
843
844 INTEGER :: best_group_size, color_l, group_size, handle, handle2, i_global, iatom, iib, &
845 ikind, iproc, j_global, jjb, natom, ncol_local, nkind, nrow_local, nsgf, potential_type, &
846 proc_receive, proc_receive_static, proc_send_static, proc_shift, rec_l_end, rec_l_size, &
847 rec_l_start, strat_group_size
848 INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
849 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
850 LOGICAL :: my_do_im_time
851 REAL(kind=dp) :: min_mem_for_qk
852 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: egen_l
853 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: l_external_col, l_local_col
854 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
855 TYPE(cp_blacs_env_type), POINTER :: blacs_env_l
856 TYPE(cp_fm_type) :: fm_matrix_l_diag
857 TYPE(group_dist_d1_type) :: gd_sub_array
858 TYPE(gto_basis_set_type), POINTER :: basis_set_a
859 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
860 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
861
862 CALL timeset(routinen, handle)
863
864 my_do_im_time = .false.
865 IF (PRESENT(do_im_time)) THEN
866 my_do_im_time = do_im_time
867 END IF
868
869 ! get stuff
870 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
871 particle_set=particle_set)
872
873 nkind = SIZE(qs_kind_set)
874 natom = SIZE(particle_set)
875
876 CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
877
878 DO ikind = 1, nkind
879 CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set_a, basis_type="RI_AUX")
880 cpassert(ASSOCIATED(basis_set_a))
881 END DO
882
883 dimen_ri = 0
884 DO iatom = 1, natom
885 ikind = kind_of(iatom)
886 CALL get_qs_kind(qs_kind=qs_kind_set(ikind), nsgf=nsgf, basis_type="RI_AUX")
887 dimen_ri = dimen_ri + nsgf
888 END DO
889
890 ! check that very small systems are not running on too many processes
891 IF (dimen_ri < ngroup) THEN
892 CALL cp_abort(__location__, "Product of block size and number "// &
893 "of RI functions should not exceed total number of processes")
894 END IF
895
896 CALL create_group_dist(gd_array, ngroup, dimen_ri)
897
898 CALL get_group_dist(gd_array, color_sub, my_group_l_start, my_group_l_end, my_group_l_size)
899
900 CALL timeset(routinen//"_loop_lm", handle2)
901
902 ALLOCATE (l_local_col(dimen_ri, my_group_l_size))
903 l_local_col = 0.0_dp
904
905 potential_type = potential%potential_type
906
907 IF ((eri_method .EQ. do_eri_mme .OR. eri_method .EQ. do_eri_os) &
908 .AND. potential_type .EQ. do_potential_coulomb .OR. &
909 (eri_method .EQ. do_eri_mme .AND. potential_type .EQ. do_potential_long)) THEN
910
911 CALL mp2_eri_2c_integrate(eri_param, potential, para_env_sub, qs_env, &
912 basis_type_a="RI_AUX", basis_type_b="RI_AUX", &
913 hab=l_local_col, first_b=my_group_l_start, last_b=my_group_l_end, &
914 eri_method=eri_method)
915
916 ELSEIF (eri_method .EQ. do_eri_gpw .OR. &
917 (potential_type == do_potential_long .AND. qs_env%mp2_env%eri_method == do_eri_os) &
918 .OR. (potential_type == do_potential_id .AND. qs_env%mp2_env%eri_method == do_eri_mme)) THEN
919
920 CALL mp2_eri_2c_integrate_gpw(qs_env, para_env_sub, my_group_l_start, my_group_l_end, &
921 natom, potential, sab_orb_sub, l_local_col, kind_of)
922
923 ELSE
924 cpabort("unknown ERI method")
925 END IF
926
927 CALL timestop(handle2)
928
929 ! split the total number of proc in a subgroup of the size of ~1/10 of the
930 ! total num of proc
931 best_group_size = para_env%num_pe
932
933 strat_group_size = max(1, para_env%num_pe/10)
934
935 min_mem_for_qk = real(dimen_ri, kind=dp)*dimen_ri*3.0_dp*8.0_dp/1024_dp/1024_dp
936
937 group_size = strat_group_size - 1
938 DO iproc = strat_group_size, para_env%num_pe
939 group_size = group_size + 1
940 ! check that group_size is a multiple of sub_group_size and a divisor of
941 ! the total num of proc
942 IF (mod(para_env%num_pe, group_size) /= 0 .OR. mod(group_size, para_env_sub%num_pe) /= 0) cycle
943
944 ! check for memory
945 IF (real(group_size, kind=dp)*mp2_memory < min_mem_for_qk) cycle
946
947 best_group_size = group_size
948 EXIT
949 END DO
950
951 IF (my_do_im_time) THEN
952 ! para_env_L is the para_env for im. time to avoid bug
953 best_group_size = para_env%num_pe
954 END IF
955
956 ! create the L group
957 color_l = para_env%mepos/best_group_size
958 ALLOCATE (para_env_l)
959 CALL para_env_l%from_split(para_env, color_l)
960
961 ! create the blacs_L
962 NULLIFY (blacs_env_l)
963 CALL cp_blacs_env_create(blacs_env=blacs_env_l, para_env=para_env_l)
964
965 ! create the full matrix L defined in the L group
966 CALL create_matrix_l(fm_matrix_l, blacs_env_l, dimen_ri, para_env_l, "fm_matrix_L", fm_matrix_l_extern)
967
968 IF (my_do_im_time .AND. para_env%num_pe > 1) THEN
969
970 CALL fill_fm_l_from_l_loc_non_blocking(fm_matrix_l, l_local_col, para_env, &
971 my_group_l_start, my_group_l_end, &
972 dimen_ri)
973
974 ELSE
975 block
976 TYPE(mp_comm_type) :: comm_exchange
977
978 CALL comm_exchange%from_split(para_env_l, para_env_sub%mepos)
979
980 CALL create_group_dist(gd_sub_array, my_group_l_start, &
981 my_group_l_end, my_group_l_size, comm_exchange)
982
983 CALL cp_fm_get_info(matrix=fm_matrix_l, &
984 nrow_local=nrow_local, &
985 ncol_local=ncol_local, &
986 row_indices=row_indices, &
987 col_indices=col_indices)
988
989 DO jjb = 1, ncol_local
990 j_global = col_indices(jjb)
991 IF (j_global >= my_group_l_start .AND. j_global <= my_group_l_end) THEN
992 DO iib = 1, nrow_local
993 i_global = row_indices(iib)
994 fm_matrix_l%local_data(iib, jjb) = l_local_col(i_global, j_global - my_group_l_start + 1)
995 END DO
996 END IF
997 END DO
998
999 proc_send_static = modulo(comm_exchange%mepos + 1, comm_exchange%num_pe)
1000 proc_receive_static = modulo(comm_exchange%mepos - 1, comm_exchange%num_pe)
1001
1002 DO proc_shift = 1, comm_exchange%num_pe - 1
1003 proc_receive = modulo(comm_exchange%mepos - proc_shift, comm_exchange%num_pe)
1004
1005 CALL get_group_dist(gd_sub_array, proc_receive, rec_l_start, rec_l_end, rec_l_size)
1006
1007 ALLOCATE (l_external_col(dimen_ri, rec_l_size))
1008 l_external_col = 0.0_dp
1009
1010 CALL comm_exchange%sendrecv(l_local_col, proc_send_static, l_external_col, proc_receive_static)
1011
1012 DO jjb = 1, ncol_local
1013 j_global = col_indices(jjb)
1014 IF (j_global >= rec_l_start .AND. j_global <= rec_l_end) THEN
1015 DO iib = 1, nrow_local
1016 i_global = row_indices(iib)
1017 fm_matrix_l%local_data(iib, jjb) = l_external_col(i_global, j_global - rec_l_start + 1)
1018 END DO
1019 END IF
1020 END DO
1021
1022 CALL move_alloc(l_external_col, l_local_col)
1023 END DO
1024
1025 CALL release_group_dist(gd_sub_array)
1026 CALL comm_exchange%free()
1027 END block
1028 END IF
1029
1030 DEALLOCATE (l_local_col)
1031
1032 ! create the new group for the sum of the local data over all processes
1033 block
1034 TYPE(mp_comm_type) :: comm_exchange
1035 comm_exchange = fm_matrix_l%matrix_struct%context%interconnect(para_env)
1036 CALL comm_exchange%sum(fm_matrix_l%local_data)
1037 CALL comm_exchange%free()
1038 END block
1039
1040 cond_num = 1.0_dp
1041 num_small_eigen = 0
1042 IF (calc_pq_cond_num) THEN
1043 ! calculate the condition number of the (P|Q) matrix
1044 ! create a copy of the matrix
1045
1046 CALL create_matrix_l(fm_matrix_l_diag, blacs_env_l, dimen_ri, para_env_l, "fm_matrix_L_diag", fm_matrix_l_extern)
1047
1048 CALL cp_fm_to_fm(source=fm_matrix_l, destination=fm_matrix_l_diag)
1049
1050 ALLOCATE (egen_l(dimen_ri))
1051
1052 egen_l = 0.0_dp
1053 CALL cp_fm_syevx(matrix=fm_matrix_l_diag, eigenvalues=egen_l)
1054
1055 num_small_eigen = 0
1056 DO iib = 1, dimen_ri
1057 IF (abs(egen_l(iib)) < 0.001_dp) num_small_eigen = num_small_eigen + 1
1058 END DO
1059
1060 cond_num = maxval(abs(egen_l))/minval(abs(egen_l))
1061
1062 CALL cp_fm_release(fm_matrix_l_diag)
1063
1064 DEALLOCATE (egen_l)
1065 END IF
1066
1067 ! release blacs_env
1068 CALL cp_blacs_env_release(blacs_env_l)
1069
1070 CALL timestop(handle)
1071
1072 END SUBROUTINE compute_2c_integrals
1073
1074! **************************************************************************************************
1075!> \brief ...
1076!> \param matrix ...
1077!> \param num_small_evals ...
1078!> \param cond_num ...
1079!> \param eps_svd ...
1080!> \param do_inversion ...
1081!> \param para_env ...
1082! **************************************************************************************************
1083 SUBROUTINE matrix_root_with_svd(matrix, num_small_evals, cond_num, eps_svd, do_inversion, para_env)
1084 TYPE(cp_fm_type), INTENT(INOUT) :: matrix
1085 INTEGER, INTENT(OUT) :: num_small_evals
1086 REAL(kind=dp), INTENT(OUT) :: cond_num
1087 REAL(kind=dp), INTENT(IN) :: eps_svd
1088 LOGICAL, INTENT(IN) :: do_inversion
1089 TYPE(mp_para_env_type), INTENT(IN) :: para_env
1090
1091 CHARACTER(LEN=*), PARAMETER :: routinen = 'matrix_root_with_svd'
1092
1093 INTEGER :: group_size_l, handle, ii, needed_evals, &
1094 nrow, pos_max(1)
1095 INTEGER, ALLOCATABLE, DIMENSION(:) :: num_eval
1096 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals
1097 TYPE(cp_fm_type) :: evecs
1098 TYPE(mp_comm_type) :: comm_exchange
1099
1100 CALL timeset(routinen, handle)
1101
1102 ! Create arrays carrying eigenvalues and eigenvectors later
1103 CALL cp_fm_get_info(matrix=matrix, nrow_global=nrow)
1104
1105 ALLOCATE (evals(nrow))
1106 evals = 0
1107
1108 CALL cp_fm_create(evecs, matrix%matrix_struct)
1109
1110 ! Perform the EVD (=SVD of a positive semidefinite matrix)
1111 CALL choose_eigv_solver(matrix, evecs, evals)
1112
1113 ! Determine the number of neglectable eigenvalues assuming that the eigenvalues are in ascending order
1114 num_small_evals = 0
1115 DO ii = 1, nrow
1116 IF (evals(ii) > eps_svd) THEN
1117 num_small_evals = ii - 1
1118 EXIT
1119 END IF
1120 END DO
1121 needed_evals = nrow - num_small_evals
1122
1123 ! Get the condition number w.r.t. considered eigenvalues
1124 cond_num = evals(nrow)/evals(num_small_evals + 1)
1125
1126 ! Determine the eigenvalues of the request matrix root or its inverse
1127 evals(1:num_small_evals) = 0.0_dp
1128 IF (do_inversion) THEN
1129 evals(num_small_evals + 1:nrow) = 1.0_dp/sqrt(evals(num_small_evals + 1:nrow))
1130 ELSE
1131 evals(num_small_evals + 1:nrow) = sqrt(evals(num_small_evals + 1:nrow))
1132 END IF
1133
1134 CALL cp_fm_column_scale(evecs, evals)
1135
1136 ! As it turns out, the results in the subgroups differ.
1137 ! Thus, we have to equilibrate the results.
1138 ! Step 1: Get a communicator connecting processes with same id within subgroups
1139 ! use that group_size_L is divisible by the total number of processes (see above)
1140 group_size_l = para_env%num_pe/matrix%matrix_struct%para_env%num_pe
1141 comm_exchange = matrix%matrix_struct%context%interconnect(para_env)
1142
1143 ALLOCATE (num_eval(0:group_size_l - 1))
1144 CALL comm_exchange%allgather(num_small_evals, num_eval)
1145
1146 num_small_evals = minval(num_eval)
1147
1148 IF (num_small_evals /= maxval(num_eval)) THEN
1149 ! Step 2: Get position of maximum value
1150 pos_max = maxloc(num_eval)
1151 num_small_evals = num_eval(pos_max(1))
1152 needed_evals = nrow - num_small_evals
1153
1154 ! Step 3: Broadcast your local data to all other processes
1155 CALL comm_exchange%bcast(evecs%local_data, pos_max(1))
1156 CALL comm_exchange%bcast(cond_num, pos_max(1))
1157 END IF
1158
1159 DEALLOCATE (num_eval)
1160
1161 CALL comm_exchange%free()
1162
1163 CALL reset_size_matrix(matrix, needed_evals, matrix%matrix_struct)
1164
1165 ! Copy the needed eigenvectors
1166 CALL cp_fm_to_fm(evecs, matrix, needed_evals, num_small_evals + 1)
1167
1168 CALL cp_fm_release(evecs)
1169
1170 CALL timestop(handle)
1171
1172 END SUBROUTINE matrix_root_with_svd
1173
1174! **************************************************************************************************
1175!> \brief ...
1176!> \param matrix ...
1177!> \param new_size ...
1178!> \param fm_struct_template ...
1179! **************************************************************************************************
1180 SUBROUTINE reset_size_matrix(matrix, new_size, fm_struct_template)
1181 TYPE(cp_fm_type), INTENT(INOUT) :: matrix
1182 INTEGER, INTENT(IN) :: new_size
1183 TYPE(cp_fm_struct_type), POINTER :: fm_struct_template
1184
1185 CHARACTER(LEN=*), PARAMETER :: routinen = 'reset_size_matrix'
1186
1187 INTEGER :: handle
1188 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1189
1190 CALL timeset(routinen, handle)
1191
1192 ! Choose the block sizes as large as in the template for the later steps
1193 NULLIFY (fm_struct)
1194 CALL cp_fm_struct_create(fm_struct, ncol_global=new_size, template_fmstruct=fm_struct_template, force_block=.true.)
1195
1196 CALL cp_fm_release(matrix)
1197
1198 CALL cp_fm_create(matrix, fm_struct)
1199 CALL cp_fm_set_all(matrix, 0.0_dp)
1200
1201 CALL cp_fm_struct_release(fm_struct)
1202
1203 CALL timestop(handle)
1204
1205 END SUBROUTINE reset_size_matrix
1206
1207! **************************************************************************************************
1208!> \brief ...
1209!> \param fm_matrix_L ...
1210!> \param L_local_col ...
1211!> \param para_env ...
1212!> \param my_group_L_start ...
1213!> \param my_group_L_end ...
1214!> \param dimen_RI ...
1215! **************************************************************************************************
1216 SUBROUTINE fill_fm_l_from_l_loc_non_blocking(fm_matrix_L, L_local_col, para_env, my_group_L_start, &
1217 my_group_L_end, dimen_RI)
1218 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_l
1219 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
1220 INTENT(IN) :: l_local_col
1221 TYPE(mp_para_env_type), INTENT(IN) :: para_env
1222 INTEGER, INTENT(IN) :: my_group_l_start, my_group_l_end, &
1223 dimen_ri
1224
1225 CHARACTER(LEN=*), PARAMETER :: routinen = 'fill_fm_L_from_L_loc_non_blocking'
1226
1227 INTEGER :: dummy_proc, handle, handle2, i_entry_rec, i_row, i_row_global, iproc, j_col, &
1228 j_col_global, lll, mmm, ncol_local, nrow_local, proc_send, send_pcol, send_prow
1229 INTEGER, ALLOCATABLE, DIMENSION(:) :: entry_counter, num_entries_rec, &
1230 num_entries_send
1231 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1232 TYPE(integ_mat_buffer_type), ALLOCATABLE, &
1233 DIMENSION(:) :: buffer_rec, buffer_send
1234 TYPE(mp_request_type), DIMENSION(:, :), POINTER :: req_array
1235
1236 CALL timeset(routinen, handle)
1237
1238 CALL timeset(routinen//"_1", handle2)
1239
1240 ! get info for the dest
1241 CALL cp_fm_get_info(matrix=fm_matrix_l, &
1242 nrow_local=nrow_local, &
1243 ncol_local=ncol_local, &
1244 row_indices=row_indices, &
1245 col_indices=col_indices)
1246
1247 ALLOCATE (num_entries_rec(0:para_env%num_pe - 1))
1248 ALLOCATE (num_entries_send(0:para_env%num_pe - 1))
1249
1250 num_entries_rec(:) = 0
1251 num_entries_send(:) = 0
1252
1253 dummy_proc = 0
1254
1255 ! get the process, where the elements from L_local_col have to be sent
1256 DO lll = 1, dimen_ri
1257
1258 send_prow = fm_matrix_l%matrix_struct%g2p_row(lll)
1259
1260 DO mmm = my_group_l_start, my_group_l_end
1261
1262 send_pcol = fm_matrix_l%matrix_struct%g2p_col(mmm)
1263
1264 proc_send = fm_matrix_l%matrix_struct%context%blacs2mpi(send_prow, send_pcol)
1265
1266 num_entries_send(proc_send) = num_entries_send(proc_send) + 1
1267
1268 END DO
1269
1270 END DO
1271
1272 CALL timestop(handle2)
1273
1274 CALL timeset(routinen//"_2", handle2)
1275
1276 CALL para_env%alltoall(num_entries_send, num_entries_rec, 1)
1277
1278 CALL timestop(handle2)
1279
1280 CALL timeset(routinen//"_3", handle2)
1281
1282 ! allocate buffers to send the entries and the information of the entries
1283 ALLOCATE (buffer_rec(0:para_env%num_pe - 1))
1284 ALLOCATE (buffer_send(0:para_env%num_pe - 1))
1285
1286 ! allocate data message and corresponding indices
1287 DO iproc = 0, para_env%num_pe - 1
1288
1289 ALLOCATE (buffer_rec(iproc)%msg(num_entries_rec(iproc)))
1290 buffer_rec(iproc)%msg = 0.0_dp
1291
1292 END DO
1293
1294 CALL timestop(handle2)
1295
1296 CALL timeset(routinen//"_4", handle2)
1297
1298 DO iproc = 0, para_env%num_pe - 1
1299
1300 ALLOCATE (buffer_send(iproc)%msg(num_entries_send(iproc)))
1301 buffer_send(iproc)%msg = 0.0_dp
1302
1303 END DO
1304
1305 CALL timestop(handle2)
1306
1307 CALL timeset(routinen//"_5", handle2)
1308
1309 DO iproc = 0, para_env%num_pe - 1
1310
1311 ALLOCATE (buffer_rec(iproc)%indx(num_entries_rec(iproc), 2))
1312 buffer_rec(iproc)%indx = 0
1313
1314 END DO
1315
1316 CALL timestop(handle2)
1317
1318 CALL timeset(routinen//"_6", handle2)
1319
1320 DO iproc = 0, para_env%num_pe - 1
1321
1322 ALLOCATE (buffer_send(iproc)%indx(num_entries_send(iproc), 2))
1323 buffer_send(iproc)%indx = 0
1324
1325 END DO
1326
1327 CALL timestop(handle2)
1328
1329 CALL timeset(routinen//"_7", handle2)
1330
1331 ALLOCATE (entry_counter(0:para_env%num_pe - 1))
1332 entry_counter(:) = 0
1333
1334 ! get the process, where the elements from L_local_col have to be sent and
1335 ! write the data and the info to buffer_send
1336 DO lll = 1, dimen_ri
1337
1338 send_prow = fm_matrix_l%matrix_struct%g2p_row(lll)
1339
1340 DO mmm = my_group_l_start, my_group_l_end
1341
1342 send_pcol = fm_matrix_l%matrix_struct%g2p_col(mmm)
1343
1344 proc_send = fm_matrix_l%matrix_struct%context%blacs2mpi(send_prow, send_pcol)
1345
1346 entry_counter(proc_send) = entry_counter(proc_send) + 1
1347
1348 buffer_send(proc_send)%msg(entry_counter(proc_send)) = &
1349 l_local_col(lll, mmm - my_group_l_start + 1)
1350
1351 buffer_send(proc_send)%indx(entry_counter(proc_send), 1) = lll
1352 buffer_send(proc_send)%indx(entry_counter(proc_send), 2) = mmm
1353
1354 END DO
1355
1356 END DO
1357
1358 ALLOCATE (req_array(1:para_env%num_pe, 4))
1359
1360 CALL timestop(handle2)
1361
1362 CALL timeset(routinen//"_8", handle2)
1363
1364 ! communicate the buffer
1365 CALL communicate_buffer(para_env, num_entries_rec, num_entries_send, buffer_rec, &
1366 buffer_send, req_array)
1367
1368 fm_matrix_l%local_data = 0.0_dp
1369
1370 CALL timestop(handle2)
1371
1372 CALL timeset(routinen//"_9", handle2)
1373
1374 ! fill fm_matrix_L with the entries from buffer_rec
1375 DO iproc = 0, para_env%num_pe - 1
1376
1377 DO i_entry_rec = 1, num_entries_rec(iproc)
1378
1379 DO i_row = 1, nrow_local
1380
1381 i_row_global = row_indices(i_row)
1382
1383 DO j_col = 1, ncol_local
1384
1385 j_col_global = col_indices(j_col)
1386
1387 IF (i_row_global == buffer_rec(iproc)%indx(i_entry_rec, 1) .AND. &
1388 j_col_global == buffer_rec(iproc)%indx(i_entry_rec, 2)) THEN
1389
1390 fm_matrix_l%local_data(i_row, j_col) = buffer_rec(iproc)%msg(i_entry_rec)
1391
1392 END IF
1393
1394 END DO
1395
1396 END DO
1397
1398 END DO
1399
1400 END DO
1401
1402 CALL timestop(handle2)
1403
1404 CALL timeset(routinen//"_10", handle2)
1405
1406 DO iproc = 0, para_env%num_pe - 1
1407 DEALLOCATE (buffer_rec(iproc)%msg)
1408 DEALLOCATE (buffer_rec(iproc)%indx)
1409 DEALLOCATE (buffer_send(iproc)%msg)
1410 DEALLOCATE (buffer_send(iproc)%indx)
1411 END DO
1412
1413 DEALLOCATE (buffer_rec, buffer_send)
1414 DEALLOCATE (req_array)
1415 DEALLOCATE (entry_counter)
1416 DEALLOCATE (num_entries_rec, num_entries_send)
1417
1418 CALL timestop(handle2)
1419
1420 CALL timestop(handle)
1421
1422 END SUBROUTINE fill_fm_l_from_l_loc_non_blocking
1423
1424! **************************************************************************************************
1425!> \brief ...
1426!> \param fm_matrix_L ...
1427!> \param dimen_RI ...
1428!> \param do_inversion ...
1429! **************************************************************************************************
1430 SUBROUTINE cholesky_decomp(fm_matrix_L, dimen_RI, do_inversion)
1431
1432 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_l
1433 INTEGER, INTENT(IN) :: dimen_ri
1434 LOGICAL, INTENT(IN) :: do_inversion
1435
1436 CHARACTER(LEN=*), PARAMETER :: routinen = 'cholesky_decomp'
1437
1438 INTEGER :: handle, i_global, iib, info_chol, &
1439 j_global, jjb, ncol_local, nrow_local
1440 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1441
1442 CALL timeset(routinen, handle)
1443
1444 ! do cholesky decomposition
1445 CALL cp_fm_cholesky_decompose(matrix=fm_matrix_l, n=dimen_ri, info_out=info_chol)
1446 cpassert(info_chol == 0)
1447
1448 IF (.NOT. do_inversion) THEN
1449 ! clean the lower part of the L^{-1} matrix (just to not have surprises afterwards)
1450 CALL cp_fm_get_info(matrix=fm_matrix_l, &
1451 nrow_local=nrow_local, &
1452 ncol_local=ncol_local, &
1453 row_indices=row_indices, &
1454 col_indices=col_indices)
1455 DO iib = 1, nrow_local
1456 i_global = row_indices(iib)
1457 DO jjb = 1, ncol_local
1458 j_global = col_indices(jjb)
1459 IF (j_global < i_global) fm_matrix_l%local_data(iib, jjb) = 0.0_dp
1460 END DO
1461 END DO
1462
1463 END IF
1464
1465 CALL timestop(handle)
1466
1467 END SUBROUTINE cholesky_decomp
1468
1469! **************************************************************************************************
1470!> \brief ...
1471!> \param fm_matrix_Minv_L_kpoints ...
1472!> \param fm_matrix_L_kpoints ...
1473!> \param dimen_RI ...
1474!> \param kpoints ...
1475!> \param eps_eigval_S ...
1476! **************************************************************************************************
1477 SUBROUTINE inversion_of_m_and_mult_with_chol_dec_of_v(fm_matrix_Minv_L_kpoints, fm_matrix_L_kpoints, &
1478 dimen_RI, kpoints, eps_eigval_S)
1479
1480 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: fm_matrix_minv_l_kpoints, &
1481 fm_matrix_l_kpoints
1482 INTEGER, INTENT(IN) :: dimen_ri
1483 TYPE(kpoint_type), POINTER :: kpoints
1484 REAL(kind=dp), INTENT(IN) :: eps_eigval_s
1485
1486 CHARACTER(LEN=*), PARAMETER :: routinen = 'inversion_of_M_and_mult_with_chol_dec_of_V'
1487 COMPLEX(KIND=dp), PARAMETER :: cone = cmplx(1.0_dp, 0.0_dp, kind=dp), &
1488 czero = cmplx(0.0_dp, 0.0_dp, kind=dp), ione = cmplx(0.0_dp, 1.0_dp, kind=dp)
1489
1490 INTEGER :: handle, ikp, nkp
1491 TYPE(cp_cfm_type) :: cfm_matrix_k_tmp, cfm_matrix_m_tmp, &
1492 cfm_matrix_v_tmp, cfm_matrix_vtrunc_tmp
1493 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
1494
1495 CALL timeset(routinen, handle)
1496
1497 CALL cp_fm_get_info(fm_matrix_minv_l_kpoints(1, 1), matrix_struct=matrix_struct)
1498
1499 CALL cp_cfm_create(cfm_matrix_m_tmp, matrix_struct)
1500 CALL cp_cfm_create(cfm_matrix_v_tmp, matrix_struct)
1501 CALL cp_cfm_create(cfm_matrix_k_tmp, matrix_struct)
1502 CALL cp_cfm_create(cfm_matrix_vtrunc_tmp, matrix_struct)
1503
1504 CALL get_kpoint_info(kpoints, nkp=nkp)
1505
1506 DO ikp = 1, nkp
1507
1508 CALL cp_cfm_scale_and_add_fm(czero, cfm_matrix_m_tmp, cone, fm_matrix_minv_l_kpoints(ikp, 1))
1509 CALL cp_cfm_scale_and_add_fm(cone, cfm_matrix_m_tmp, ione, fm_matrix_minv_l_kpoints(ikp, 2))
1510
1511 CALL cp_cfm_scale_and_add_fm(czero, cfm_matrix_v_tmp, cone, fm_matrix_l_kpoints(ikp, 1))
1512 CALL cp_cfm_scale_and_add_fm(cone, cfm_matrix_v_tmp, ione, fm_matrix_l_kpoints(ikp, 2))
1513
1514 CALL cp_cfm_power(cfm_matrix_m_tmp, threshold=eps_eigval_s, exponent=-1.0_dp)
1515
1516 CALL cp_cfm_power(cfm_matrix_v_tmp, threshold=0.0_dp, exponent=0.5_dp)
1517
1518 ! save L(k) = SQRT(V(k))
1519 CALL cp_cfm_to_fm(cfm_matrix_v_tmp, fm_matrix_l_kpoints(ikp, 1), fm_matrix_l_kpoints(ikp, 2))
1520
1521 ! get K = M^(-1)*L, where L is the Cholesky decomposition of V = L^T*L
1522 CALL parallel_gemm("N", "C", dimen_ri, dimen_ri, dimen_ri, cone, cfm_matrix_m_tmp, cfm_matrix_v_tmp, &
1523 czero, cfm_matrix_k_tmp)
1524
1525 ! move
1526 CALL cp_cfm_to_fm(cfm_matrix_k_tmp, fm_matrix_minv_l_kpoints(ikp, 1), fm_matrix_minv_l_kpoints(ikp, 2))
1527
1528 END DO
1529
1530 CALL cp_cfm_release(cfm_matrix_m_tmp)
1531 CALL cp_cfm_release(cfm_matrix_v_tmp)
1532 CALL cp_cfm_release(cfm_matrix_k_tmp)
1533 CALL cp_cfm_release(cfm_matrix_vtrunc_tmp)
1534
1535 CALL timestop(handle)
1536
1537 END SUBROUTINE inversion_of_m_and_mult_with_chol_dec_of_v
1538
1539! **************************************************************************************************
1540!> \brief ...
1541!> \param fm_matrix_Minv_Vtrunc_Minv ...
1542!> \param fm_matrix_Minv ...
1543!> \param qs_env ...
1544! **************************************************************************************************
1545 SUBROUTINE gamma_only_inversion_of_m_and_mult_with_chol_dec_of_vtrunc(fm_matrix_Minv_Vtrunc_Minv, &
1546 fm_matrix_Minv, qs_env)
1547
1548 TYPE(cp_fm_type), DIMENSION(:, :) :: fm_matrix_minv_vtrunc_minv, &
1549 fm_matrix_minv
1550 TYPE(qs_environment_type), POINTER :: qs_env
1551
1552 CHARACTER(LEN=*), PARAMETER :: &
1553 routinen = 'Gamma_only_inversion_of_M_and_mult_with_chol_dec_of_Vtrunc'
1554
1555 INTEGER :: dimen_ri, handle, ndep
1556 REAL(kind=dp) :: eps_eigval_s_gamma
1557 TYPE(cp_fm_type) :: fm_matrix_ri_metric_inv_work, fm_work
1558
1559 CALL timeset(routinen, handle)
1560
1561 CALL cp_fm_create(fm_work, fm_matrix_minv(1, 1)%matrix_struct)
1562 CALL cp_fm_set_all(fm_work, 0.0_dp)
1563
1564 CALL cp_fm_create(fm_matrix_ri_metric_inv_work, fm_matrix_minv(1, 1)%matrix_struct)
1565 CALL cp_fm_set_all(fm_matrix_ri_metric_inv_work, 0.0_dp)
1566
1567 CALL cp_fm_get_info(matrix=fm_matrix_minv(1, 1), nrow_global=dimen_ri)
1568
1569 eps_eigval_s_gamma = qs_env%mp2_env%ri_rpa_im_time%eps_eigval_S_Gamma
1570
1571 IF (eps_eigval_s_gamma > 1.0e-18) THEN
1572
1573 ! remove small eigenvalues
1574 CALL cp_fm_power(fm_matrix_minv(1, 1), fm_matrix_ri_metric_inv_work, -0.5_dp, &
1575 eps_eigval_s_gamma, ndep)
1576
1577 ELSE
1578
1579 CALL cholesky_decomp(fm_matrix_minv(1, 1), dimen_ri, do_inversion=.true.)
1580
1581 CALL invert_mat(fm_matrix_minv(1, 1))
1582
1583 END IF
1584
1585 CALL parallel_gemm('N', 'T', dimen_ri, dimen_ri, dimen_ri, 1.0_dp, fm_matrix_minv(1, 1), &
1586 fm_matrix_minv(1, 1), 0.0_dp, fm_matrix_ri_metric_inv_work)
1587
1588 CALL cp_fm_to_fm(fm_matrix_ri_metric_inv_work, fm_matrix_minv(1, 1))
1589
1590 CALL parallel_gemm('N', 'N', dimen_ri, dimen_ri, dimen_ri, 1.0_dp, fm_matrix_ri_metric_inv_work, &
1591 fm_matrix_minv_vtrunc_minv(1, 1), 0.0_dp, fm_work)
1592
1593 CALL parallel_gemm('N', 'N', dimen_ri, dimen_ri, dimen_ri, 1.0_dp, fm_work, &
1594 fm_matrix_ri_metric_inv_work, 0.0_dp, fm_matrix_minv_vtrunc_minv(1, 1))
1595
1596 CALL cp_fm_release(fm_work)
1597 CALL cp_fm_release(fm_matrix_ri_metric_inv_work)
1598
1599 CALL timestop(handle)
1600
1601 END SUBROUTINE gamma_only_inversion_of_m_and_mult_with_chol_dec_of_vtrunc
1602
1603! **************************************************************************************************
1604!> \brief ...
1605!> \param qs_env ...
1606!> \param trunc_coulomb ...
1607!> \param rel_cutoff_trunc_coulomb_ri_x ...
1608!> \param cell_grid ...
1609!> \param do_BvK_cell ...
1610! **************************************************************************************************
1611 SUBROUTINE trunc_coulomb_for_exchange(qs_env, trunc_coulomb, rel_cutoff_trunc_coulomb_ri_x, &
1612 cell_grid, do_BvK_cell)
1613 TYPE(qs_environment_type), POINTER :: qs_env
1614 TYPE(libint_potential_type), OPTIONAL :: trunc_coulomb
1615 REAL(kind=dp), OPTIONAL :: rel_cutoff_trunc_coulomb_ri_x
1616 INTEGER, DIMENSION(3), OPTIONAL :: cell_grid
1617 LOGICAL, OPTIONAL :: do_bvk_cell
1618
1619 CHARACTER(LEN=*), PARAMETER :: routinen = 'trunc_coulomb_for_exchange'
1620
1621 INTEGER :: handle, i_dim
1622 INTEGER, DIMENSION(3) :: periodic
1623 LOGICAL :: my_do_bvk_cell
1624 REAL(kind=dp) :: kp_fac, kp_fac_idim, my_rel_cutoff_trunc_coulomb_ri_x, &
1625 shortest_dist_cell_planes
1626 TYPE(cell_type), POINTER :: cell
1627 TYPE(kpoint_type), POINTER :: kpoints_scf
1628
1629 CALL timeset(routinen, handle)
1630
1631 NULLIFY (cell)
1632 CALL get_qs_env(qs_env, cell=cell, kpoints=kpoints_scf)
1633 CALL get_cell(cell=cell, periodic=periodic)
1634
1635 my_do_bvk_cell = .false.
1636 IF (PRESENT(do_bvk_cell)) my_do_bvk_cell = do_bvk_cell
1637 IF (my_do_bvk_cell) THEN
1638 kp_fac = 1.0e10_dp
1639 DO i_dim = 1, 3
1640 ! look for smallest k-point mesh in periodic direction
1641 IF (periodic(i_dim) == 1) THEN
1642 IF (PRESENT(cell_grid)) THEN
1643 kp_fac_idim = real(cell_grid(i_dim), kind=dp)
1644 ELSE
1645 kp_fac_idim = real(kpoints_scf%nkp_grid(i_dim), kind=dp)
1646 END IF
1647 IF (kp_fac > kp_fac_idim) kp_fac = kp_fac_idim
1648 END IF
1649 END DO
1650 ELSE
1651 kp_fac = 1.0_dp
1652 END IF
1653
1654 shortest_dist_cell_planes = 1.0e4_dp
1655 IF (periodic(1) == 1) THEN
1656 IF (shortest_dist_cell_planes > plane_distance(1, 0, 0, cell)) THEN
1657 shortest_dist_cell_planes = plane_distance(1, 0, 0, cell)
1658 END IF
1659 END IF
1660 IF (periodic(2) == 1) THEN
1661 IF (shortest_dist_cell_planes > plane_distance(0, 1, 0, cell)) THEN
1662 shortest_dist_cell_planes = plane_distance(0, 1, 0, cell)
1663 END IF
1664 END IF
1665 IF (periodic(3) == 1) THEN
1666 IF (shortest_dist_cell_planes > plane_distance(0, 0, 1, cell)) THEN
1667 shortest_dist_cell_planes = plane_distance(0, 0, 1, cell)
1668 END IF
1669 END IF
1670
1671 IF (PRESENT(rel_cutoff_trunc_coulomb_ri_x)) THEN
1672 my_rel_cutoff_trunc_coulomb_ri_x = rel_cutoff_trunc_coulomb_ri_x
1673 ELSE
1674 my_rel_cutoff_trunc_coulomb_ri_x = qs_env%mp2_env%ri_rpa_im_time%rel_cutoff_trunc_coulomb_ri_x
1675 END IF
1676
1677 IF (PRESENT(trunc_coulomb)) THEN
1678 trunc_coulomb%potential_type = do_potential_truncated
1679 trunc_coulomb%cutoff_radius = shortest_dist_cell_planes* &
1680 my_rel_cutoff_trunc_coulomb_ri_x* &
1681 kp_fac
1682 trunc_coulomb%filename = "t_c_g.dat"
1683 ! dummy
1684 trunc_coulomb%omega = 0.0_dp
1685 END IF
1686
1687 CALL timestop(handle)
1688
1689 END SUBROUTINE trunc_coulomb_for_exchange
1690
1691! **************************************************************************************************
1692!> \brief ...
1693!> \param fm_matrix_L ...
1694! **************************************************************************************************
1695 SUBROUTINE invert_mat(fm_matrix_L)
1696
1697 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_l
1698
1699 CHARACTER(LEN=*), PARAMETER :: routinen = 'invert_mat'
1700
1701 INTEGER :: handle, i_global, iib, j_global, jjb, &
1702 ncol_local, nrow_local
1703 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1704
1705 CALL timeset(routinen, handle)
1706
1707 CALL cp_fm_triangular_invert(matrix_a=fm_matrix_l, uplo_tr='U')
1708
1709 ! clear the lower part of the L^{-1} matrix (just to have no surprises afterwards)
1710 CALL cp_fm_get_info(matrix=fm_matrix_l, &
1711 nrow_local=nrow_local, &
1712 ncol_local=ncol_local, &
1713 row_indices=row_indices, &
1714 col_indices=col_indices)
1715 ! assume upper triangular format
1716 DO jjb = 1, ncol_local
1717 j_global = col_indices(jjb)
1718 DO iib = 1, nrow_local
1719 i_global = row_indices(iib)
1720 IF (j_global < i_global) fm_matrix_l%local_data(iib, jjb) = 0.0_dp
1721 END DO
1722 END DO
1723
1724 CALL timestop(handle)
1725
1726 END SUBROUTINE invert_mat
1727
1728! **************************************************************************************************
1729!> \brief ...
1730!> \param fm_matrix_L ...
1731!> \param blacs_env_L ...
1732!> \param dimen_RI ...
1733!> \param para_env_L ...
1734!> \param name ...
1735!> \param fm_matrix_L_extern ...
1736! **************************************************************************************************
1737 SUBROUTINE create_matrix_l(fm_matrix_L, blacs_env_L, dimen_RI, para_env_L, name, fm_matrix_L_extern)
1738 TYPE(cp_fm_type), INTENT(OUT) :: fm_matrix_l
1739 TYPE(cp_blacs_env_type), POINTER :: blacs_env_l
1740 INTEGER, INTENT(IN) :: dimen_ri
1741 TYPE(mp_para_env_type), POINTER :: para_env_l
1742 CHARACTER(LEN=*), INTENT(IN) :: name
1743 TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: fm_matrix_l_extern
1744
1745 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_matrix_L'
1746
1747 INTEGER :: handle
1748 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1749
1750 CALL timeset(routinen, handle)
1751
1752 ! create the full matrix L defined in the L group
1753 IF (PRESENT(fm_matrix_l_extern)) THEN
1754 CALL cp_fm_create(fm_matrix_l, fm_matrix_l_extern%matrix_struct, name=name)
1755 ELSE
1756 NULLIFY (fm_struct)
1757 CALL cp_fm_struct_create(fm_struct, context=blacs_env_l, nrow_global=dimen_ri, &
1758 ncol_global=dimen_ri, para_env=para_env_l)
1759
1760 CALL cp_fm_create(fm_matrix_l, fm_struct, name=name)
1761
1762 CALL cp_fm_struct_release(fm_struct)
1763 END IF
1764
1765 CALL cp_fm_set_all(matrix=fm_matrix_l, alpha=0.0_dp)
1766
1767 CALL timestop(handle)
1768
1769 END SUBROUTINE create_matrix_l
1770
1771! **************************************************************************************************
1772!> \brief ...
1773!> \param fm_matrix_L ...
1774!> \param my_group_L_start ...
1775!> \param my_group_L_end ...
1776!> \param my_group_L_size ...
1777!> \param my_Lrows ...
1778! **************************************************************************************************
1779 SUBROUTINE grep_lcols(fm_matrix_L, &
1780 my_group_L_start, my_group_L_end, my_group_L_size, my_Lrows)
1781 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_l
1782 INTEGER, INTENT(IN) :: my_group_l_start, my_group_l_end, &
1783 my_group_l_size
1784 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
1785 INTENT(OUT) :: my_lrows
1786
1787 CHARACTER(LEN=*), PARAMETER :: routinen = 'grep_Lcols'
1788
1789 INTEGER :: dimen_ri, handle, handle2, i_global, iib, j_global, jjb, max_row_col_local, &
1790 ncol_local, ncol_rec, nrow_local, nrow_rec, proc_receive_static, proc_send_static, &
1791 proc_shift
1792 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: local_col_row_info, rec_col_row_info
1793 INTEGER, DIMENSION(:), POINTER :: col_indices, col_indices_rec, &
1794 row_indices, row_indices_rec
1795 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: local_l, rec_l
1796 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
1797 POINTER :: local_l_internal
1798 TYPE(mp_para_env_type), POINTER :: para_env
1799
1800 CALL timeset(routinen, handle)
1801
1802 CALL cp_fm_get_info(matrix=fm_matrix_l, &
1803 nrow_local=nrow_local, &
1804 ncol_local=ncol_local, &
1805 row_indices=row_indices, &
1806 col_indices=col_indices, &
1807 nrow_global=dimen_ri, &
1808 local_data=local_l_internal, &
1809 para_env=para_env)
1810
1811 ALLOCATE (my_lrows(dimen_ri, my_group_l_size))
1812 my_lrows = 0.0_dp
1813
1814 ALLOCATE (local_l(nrow_local, ncol_local))
1815 local_l(:, :) = local_l_internal(1:nrow_local, 1:ncol_local)
1816
1817 max_row_col_local = max(nrow_local, ncol_local)
1818 CALL para_env%max(max_row_col_local)
1819
1820 ALLOCATE (local_col_row_info(0:max_row_col_local, 2))
1821 local_col_row_info = 0
1822 ! 0,1 nrows
1823 local_col_row_info(0, 1) = nrow_local
1824 local_col_row_info(1:nrow_local, 1) = row_indices(1:nrow_local)
1825 ! 0,2 ncols
1826 local_col_row_info(0, 2) = ncol_local
1827 local_col_row_info(1:ncol_local, 2) = col_indices(1:ncol_local)
1828
1829 ALLOCATE (rec_col_row_info(0:max_row_col_local, 2))
1830
1831 ! accumulate data on my_Lrows starting from myself
1832 DO jjb = 1, ncol_local
1833 j_global = col_indices(jjb)
1834 IF (j_global >= my_group_l_start .AND. j_global <= my_group_l_end) THEN
1835 DO iib = 1, nrow_local
1836 i_global = row_indices(iib)
1837 my_lrows(i_global, j_global - my_group_l_start + 1) = local_l(iib, jjb)
1838 END DO
1839 END IF
1840 END DO
1841
1842 proc_send_static = modulo(para_env%mepos + 1, para_env%num_pe)
1843 proc_receive_static = modulo(para_env%mepos - 1, para_env%num_pe)
1844
1845 CALL timeset(routinen//"_comm", handle2)
1846
1847 DO proc_shift = 1, para_env%num_pe - 1
1848 ! first exchange information on the local data
1849 rec_col_row_info = 0
1850 CALL para_env%sendrecv(local_col_row_info, proc_send_static, rec_col_row_info, proc_receive_static)
1851 nrow_rec = rec_col_row_info(0, 1)
1852 ncol_rec = rec_col_row_info(0, 2)
1853
1854 ALLOCATE (row_indices_rec(nrow_rec))
1855 row_indices_rec = rec_col_row_info(1:nrow_rec, 1)
1856
1857 ALLOCATE (col_indices_rec(ncol_rec))
1858 col_indices_rec = rec_col_row_info(1:ncol_rec, 2)
1859
1860 ALLOCATE (rec_l(nrow_rec, ncol_rec))
1861 rec_l = 0.0_dp
1862
1863 ! then send and receive the real data
1864 CALL para_env%sendrecv(local_l, proc_send_static, rec_l, proc_receive_static)
1865
1866 ! accumulate the received data on my_Lrows
1867 DO jjb = 1, ncol_rec
1868 j_global = col_indices_rec(jjb)
1869 IF (j_global >= my_group_l_start .AND. j_global <= my_group_l_end) THEN
1870 DO iib = 1, nrow_rec
1871 i_global = row_indices_rec(iib)
1872 my_lrows(i_global, j_global - my_group_l_start + 1) = rec_l(iib, jjb)
1873 END DO
1874 END IF
1875 END DO
1876
1877 local_col_row_info(:, :) = rec_col_row_info
1878 CALL move_alloc(rec_l, local_l)
1879
1880 DEALLOCATE (col_indices_rec)
1881 DEALLOCATE (row_indices_rec)
1882 END DO
1883 CALL timestop(handle2)
1884
1885 DEALLOCATE (local_col_row_info)
1886 DEALLOCATE (rec_col_row_info)
1887 DEALLOCATE (local_l)
1888
1889 CALL timestop(handle)
1890
1891 END SUBROUTINE grep_lcols
1892
1893END MODULE mp2_ri_2c
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:120
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
group_dist_types::create_group_dist
Definition group_dist_types.F:39
group_dist_types::get_group_dist
Definition group_dist_types.F:47
group_dist_types::release_group_dist
Definition group_dist_types.F:53
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
basis_set_types
Definition basis_set_types.F:15
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:195
cell_types::plane_distance
real(kind=dp) function, public plane_distance(h, k, l, cell)
Calculate the distance between two lattice planes as defined by a triple of Miller indices (hkl).
Definition cell_types.F:252
constants_operator
constants for the different operators of the 2c-integrals
Definition constants_operator.F:14
constants_operator::operator_coulomb
integer, parameter, public operator_coulomb
Definition constants_operator.F:22
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
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:351
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:121
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:155
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:761
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_distribution_release
subroutine, public dbcsr_distribution_release(dist)
...
Definition cp_dbcsr_api.F:629
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:233
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:517
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1119
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_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_dist2d_to_dist
subroutine, public cp_dbcsr_dist2d_to_dist(dist2d, dist)
Creates a DBCSR distribution from a distribution_2d.
Definition cp_dbcsr_operations.F:419
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:214
cp_eri_mme_interface
Interface to Minimax-Ewald method for periodic ERI's to be used in CP2K.
Definition cp_eri_mme_interface.F:12
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_column_scale
subroutine, public cp_fm_column_scale(matrixa, scaling)
scales column i of matrix a with scaling(i)
Definition cp_fm_basic_linalg.F:1885
cp_fm_basic_linalg::cp_fm_triangular_invert
subroutine, public cp_fm_triangular_invert(matrix_a, uplo_tr)
inverts a triangular matrix
Definition cp_fm_basic_linalg.F:2197
cp_fm_cholesky
various cholesky decomposition related routines
Definition cp_fm_cholesky.F:14
cp_fm_cholesky::cp_fm_cholesky_decompose
subroutine, public cp_fm_cholesky_decompose(matrix, n, info_out)
used to replace a symmetric positive def. matrix M with its cholesky decomposition U: M = U^T * U,...
Definition cp_fm_cholesky.F:50
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::cp_fm_power
subroutine, public cp_fm_power(matrix, work, exponent, threshold, n_dependent, verbose, eigvals)
...
Definition cp_fm_diag.F:1038
cp_fm_diag::choose_eigv_solver
subroutine, public choose_eigv_solver(matrix, eigenvectors, eigenvalues, info)
Choose the Eigensolver depending on which library is available ELPA seems to be unstable for small sy...
Definition cp_fm_diag.F:229
cp_fm_diag::cp_fm_syevx
subroutine, public cp_fm_syevx(matrix, eigenvectors, eigenvalues, neig, work_syevx)
compute eigenvalues and optionally eigenvectors of a real symmetric matrix using scalapack....
Definition cp_fm_diag.F:678
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
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:1537
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1009
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:528
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
distribution_2d_types
stores a mapping of 2D info (e.g. matrix) on a 2D processor distribution (i.e. blacs grid) where cpus...
Definition distribution_2d_types.F:15
group_dist_types
Types to describe group distributions.
Definition group_dist_types.F:14
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_eri_os
integer, parameter, public do_eri_os
Definition input_constants.F:1254
input_constants::do_eri_mme
integer, parameter, public do_eri_mme
Definition input_constants.F:1254
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:807
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:807
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:807
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:807
input_constants::do_eri_gpw
integer, parameter, public do_eri_gpw
Definition input_constants.F:1254
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_coulomb_2c
Routines to compute the Coulomb integral V_(alpha beta)(k) for a k-point k using lattice summation in...
Definition kpoint_coulomb_2c.F:15
kpoint_coulomb_2c::build_2c_coulomb_matrix_kp
subroutine, public build_2c_coulomb_matrix_kp(matrix_v_kp, kpoints, basis_type, cell, particle_set, qs_kind_set, atomic_kind_set, size_lattice_sum, operator_type, ikp_start, ikp_end)
...
Definition kpoint_coulomb_2c.F:76
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::rskp_transform
subroutine, public rskp_transform(rmatrix, cmatrix, rsmat, ispin, xkp, cell_to_index, sab_nl, is_complex, rs_sign)
Transformation of real space matrices to a kpoint.
Definition kpoint_methods.F:809
kpoint_methods::kpoint_init_cell_index
subroutine, public kpoint_init_cell_index(kpoint, sab_nl, para_env, dft_control)
Generates the mapping of cell indices and linear RS index CELL (0,0,0) is always mapped to index 1.
Definition kpoint_methods.F:676
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)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
libint_2c_3c
2- and 3-center electron repulsion integral routines based on libint2 Currently available operators: ...
Definition libint_2c_3c.F:14
libint_2c_3c::compare_potential_types
pure logical function, public compare_potential_types(potential1, potential2)
Helper function to compare libint_potential_types.
Definition libint_2c_3c.F:963
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:130
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
message_passing::mp_para_env_release
subroutine, public mp_para_env_release(para_env)
releases the para object (to be called when you don't want anymore the shared copy of this object)
Definition message_passing.F:2027
mp2_eri_gpw
Routines to calculate 2c- and 3c-integrals for RI with GPW.
Definition mp2_eri_gpw.F:13
mp2_eri_gpw::mp2_eri_2c_integrate_gpw
subroutine, public mp2_eri_2c_integrate_gpw(qs_env, para_env_sub, my_group_l_start, my_group_l_end, natom, potential_parameter, sab_orb_sub, l_local_col, kind_of)
Integrates the potential of an RI function.
Definition mp2_eri_gpw.F:167
mp2_eri
Interface to direct methods for electron repulsion integrals for MP2.
Definition mp2_eri.F:12
mp2_eri::mp2_eri_2c_integrate
subroutine, public mp2_eri_2c_integrate(param, potential_parameter, para_env, qs_env, basis_type_a, basis_type_b, hab, first_b, last_b, eri_method, pab, force_a, force_b, hdab, hadb, reflection_z_a, reflection_z_b, do_reflection_a, do_reflection_b)
high-level integration routine for 2c integrals over CP2K basis sets. Contiguous column-wise distribu...
Definition mp2_eri.F:115
mp2_ri_2c
Framework for 2c-integrals for RI.
Definition mp2_ri_2c.F:14
mp2_ri_2c::get_2c_integrals
subroutine, public get_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, mp2_memory, my_lrows, my_vrows, fm_matrix_pq, ngroup, color_sub, dimen_ri, dimen_ri_red, kpoints, my_group_l_size, my_group_l_start, my_group_l_end, gd_array, calc_pq_cond_num, do_svd, eps_svd, potential, ri_metric, fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, fm_matrix_minv, fm_matrix_minv_vtrunc_minv, do_im_time, do_kpoints, mp2_eps_pgf_orb_s, qs_kind_set, sab_orb_sub, calc_forces, unit_nr)
...
Definition mp2_ri_2c.F:164
mp2_ri_2c::trunc_coulomb_for_exchange
subroutine, public trunc_coulomb_for_exchange(qs_env, trunc_coulomb, rel_cutoff_trunc_coulomb_ri_x, cell_grid, do_bvk_cell)
...
Definition mp2_ri_2c.F:1613
mp2_ri_2c::inversion_of_m_and_mult_with_chol_dec_of_v
subroutine, public inversion_of_m_and_mult_with_chol_dec_of_v(fm_matrix_minv_l_kpoints, fm_matrix_l_kpoints, dimen_ri, kpoints, eps_eigval_s)
...
Definition mp2_ri_2c.F:1479
mp2_ri_2c::ri_2c_integral_mat
subroutine, public ri_2c_integral_mat(qs_env, fm_matrix_minv_l_kpoints, fm_matrix_l, dimen_ri, ri_metric, do_kpoints, kpoints, put_mat_ks_env, regularization_ri, ikp_ext, do_build_cell_index)
...
Definition mp2_ri_2c.F:561
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::get_particle_set
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)
Get the components of a particle set.
Definition particle_methods.F:98
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
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, 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, 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, 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, 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, ecoul_1c, rho0_s_rs, rho0_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)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_integral_utils
Some utility functions for the calculation of integrals.
Definition qs_integral_utils.F:14
qs_integral_utils::basis_set_list_setup
subroutine, public basis_set_list_setup(basis_set_list, basis_type, qs_kind_set)
Set up an easy accessible list of the basis sets for all kinds.
Definition qs_integral_utils.F:149
qs_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition qs_interactions.F:17
qs_interactions::init_interaction_radii
subroutine, public init_interaction_radii(qs_control, qs_kind_set)
Initialize all the atomic kind radii for a given threshold value.
Definition qs_interactions.F:75
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:572
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:333
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::release_neighbor_list_sets
subroutine, public release_neighbor_list_sets(nlists)
releases an array of neighbor_list_sets
Definition qs_neighbor_list_types.F:1097
qs_tensors
Utility methods to build 3-center integral tensors of various types.
Definition qs_tensors.F:11
qs_tensors::build_2c_integrals
subroutine, public build_2c_integrals(t2c, filter_eps, qs_env, nl_2c, basis_i, basis_j, potential_parameter, do_kpoints, do_hfx_kpoints, ext_kpoints, regularization_ri)
...
Definition qs_tensors.F:3156
qs_tensors::build_2c_neighbor_lists
subroutine, public build_2c_neighbor_lists(ij_list, basis_i, basis_j, potential_parameter, name, qs_env, sym_ij, molecular, dist_2d, pot_to_rad)
Build 2-center neighborlists adapted to different operators This mainly wraps build_neighbor_lists fo...
Definition qs_tensors.F:143
rpa_communication
Auxiliary routines necessary to redistribute an fm_matrix from a given blacs_env to another.
Definition rpa_communication.F:14
rpa_communication::communicate_buffer
subroutine, public communicate_buffer(para_env, num_entries_rec, num_entries_send, buffer_rec, buffer_send, req_array, do_indx, do_msg)
...
Definition rpa_communication.F:434
rpa_gw_kpoints_util
Routines treating GW and RPA calculations with kpoints.
Definition rpa_gw_kpoints_util.F:13
rpa_gw_kpoints_util::cp_cfm_power
subroutine, public cp_cfm_power(matrix, threshold, exponent, min_eigval)
...
Definition rpa_gw_kpoints_util.F:274
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:94
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
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:68
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:180
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_eri_mme_interface::cp_eri_mme_param
Definition cp_eri_mme_interface.F:79
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:113
distribution_2d_types::distribution_2d_type
distributes pairs on a 2d grid of processors
Definition distribution_2d_types.F:62
group_dist_types::group_dist_d1_type
Definition group_dist_types.F:35
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
libint_2c_3c::libint_potential_type
Definition libint_2c_3c.F:66
message_passing::mp_comm_type
Definition message_passing.F:189
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
message_passing::mp_request_type
Definition message_passing.F:623
mp2_types::integ_mat_buffer_type
Definition mp2_types.F:409
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67