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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 2000-2024 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_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
33 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
34 cp_dbcsr_dist2d_to_dist,&
35 dbcsr_allocate_matrix_set,&
36 dbcsr_deallocate_matrix_set
37 USE cp_eri_mme_interface, ONLY: cp_eri_mme_param
38 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
39 cp_fm_triangular_invert
40 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
41 USE cp_fm_diag, ONLY: choose_eigv_solver,&
42 cp_fm_power,&
43 cp_fm_syevx
44 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
45 cp_fm_struct_release,&
46 cp_fm_struct_type
47 USE cp_fm_types, ONLY: cp_fm_copy_general,&
48 cp_fm_create,&
49 cp_fm_get_info,&
50 cp_fm_indxg2p,&
51 cp_fm_release,&
52 cp_fm_set_all,&
53 cp_fm_to_fm,&
54 cp_fm_type
55 USE dbcsr_api, ONLY: &
56 dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, &
57 dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_p_type, dbcsr_release, &
58 dbcsr_reserve_all_blocks, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, &
59 dbcsr_type_no_symmetry, dbcsr_type_symmetric
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: rskp_transform
75 USE kpoint_types, ONLY: get_kpoint_info,&
76 kpoint_type
77 USE libint_2c_3c, ONLY: compare_potential_types,&
78 libint_potential_type
79 USE machine, ONLY: m_flush
80 USE message_passing, ONLY: mp_comm_type,&
81 mp_para_env_release,&
82 mp_para_env_type,&
83 mp_request_type
84 USE mp2_eri, ONLY: mp2_eri_2c_integrate
85 USE mp2_eri_gpw, ONLY: mp2_eri_2c_integrate_gpw
86 USE mp2_types, ONLY: integ_mat_buffer_type
87 USE parallel_gemm_api, ONLY: parallel_gemm
88 USE particle_methods, ONLY: get_particle_set
89 USE particle_types, ONLY: particle_type
90 USE qs_environment_types, ONLY: get_qs_env,&
91 qs_environment_type
92 USE qs_integral_utils, ONLY: basis_set_list_setup
93 USE qs_interactions, ONLY: init_interaction_radii
94 USE qs_kind_types, ONLY: get_qs_kind,&
95 qs_kind_type
96 USE qs_ks_types, ONLY: get_ks_env,&
97 set_ks_env
98 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
99 release_neighbor_list_sets
100 USE qs_tensors, ONLY: build_2c_integrals,&
101 build_2c_neighbor_lists
102 USE rpa_communication, ONLY: communicate_buffer
103 USE rpa_gw_kpoints_util, ONLY: cp_cfm_power
104
105!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num
106#include "./base/base_uses.f90"
107
108 IMPLICIT NONE
109
110 PRIVATE
111
112 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_ri_2c'
113
114 PUBLIC :: get_2c_integrals, setup_trunc_coulomb_pot_for_exchange_self_energy, ri_2c_integral_mat, &
115 inversion_of_m_and_mult_with_chol_dec_of_v
116
117CONTAINS
118
119! **************************************************************************************************
120!> \brief ...
121!> \param qs_env ...
122!> \param eri_method ...
123!> \param eri_param ...
124!> \param para_env ...
125!> \param para_env_sub ...
126!> \param mp2_memory ...
127!> \param my_Lrows ...
128!> \param my_Vrows ...
129!> \param fm_matrix_PQ ...
130!> \param ngroup ...
131!> \param color_sub ...
132!> \param dimen_RI ...
133!> \param dimen_RI_red reduced RI dimension, needed if we perform SVD instead of Cholesky
134!> \param kpoints ...
135!> \param my_group_L_size ...
136!> \param my_group_L_start ...
137!> \param my_group_L_end ...
138!> \param gd_array ...
139!> \param calc_PQ_cond_num ...
140!> \param do_svd ...
141!> \param potential ...
142!> \param ri_metric ...
143!> \param fm_matrix_L_kpoints ...
144!> \param fm_matrix_Minv_L_kpoints ...
145!> \param fm_matrix_Minv ...
146!> \param fm_matrix_Minv_Vtrunc_Minv ...
147!> \param do_im_time ...
148!> \param do_kpoints ...
149!> \param mp2_eps_pgf_orb_S ...
150!> \param qs_kind_set ...
151!> \param sab_orb_sub ...
152!> \param calc_forces ...
153!> \param unit_nr ...
154! **************************************************************************************************
155 SUBROUTINE get_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, mp2_memory, &
156 my_Lrows, my_Vrows, fm_matrix_PQ, ngroup, color_sub, dimen_RI, dimen_RI_red, &
157 kpoints, my_group_L_size, my_group_L_start, my_group_L_end, &
158 gd_array, calc_PQ_cond_num, do_svd, potential, ri_metric, &
159 fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, &
160 fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, &
161 do_im_time, do_kpoints, mp2_eps_pgf_orb_S, qs_kind_set, sab_orb_sub, calc_forces, unit_nr)
162
163 TYPE(qs_environment_type), POINTER :: qs_env
164 INTEGER, INTENT(IN) :: eri_method
165 TYPE(cp_eri_mme_param), POINTER :: eri_param
166 TYPE(mp_para_env_type), POINTER :: para_env, para_env_sub
167 REAL(kind=dp), INTENT(IN) :: mp2_memory
168 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
169 INTENT(OUT) :: my_lrows, my_vrows
170 TYPE(cp_fm_type), INTENT(OUT) :: fm_matrix_pq
171 INTEGER, INTENT(IN) :: ngroup, color_sub
172 INTEGER, INTENT(OUT) :: dimen_ri, dimen_ri_red
173 TYPE(kpoint_type), POINTER :: kpoints
174 INTEGER, INTENT(OUT) :: my_group_l_size, my_group_l_start, &
175 my_group_l_end
176 TYPE(group_dist_d1_type), INTENT(OUT) :: gd_array
177 LOGICAL, INTENT(IN) :: calc_pq_cond_num, do_svd
178 TYPE(libint_potential_type) :: potential, ri_metric
179 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, &
180 fm_matrix_minv_l_kpoints, &
181 fm_matrix_minv, &
182 fm_matrix_minv_vtrunc_minv
183 LOGICAL, INTENT(IN) :: do_im_time, do_kpoints
184 REAL(kind=dp), INTENT(IN) :: mp2_eps_pgf_orb_s
185 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
186 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
187 POINTER :: sab_orb_sub
188 LOGICAL, INTENT(IN) :: calc_forces
189 INTEGER, INTENT(IN) :: unit_nr
190
191 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_2c_integrals'
192
193 INTEGER :: handle, num_small_eigen
194 REAL(kind=dp) :: cond_num, eps_pgf_orb_old
195 TYPE(cp_fm_type) :: fm_matrix_l_work, fm_matrix_m_inv_work, &
196 fm_matrix_v
197 TYPE(dft_control_type), POINTER :: dft_control
198 TYPE(libint_potential_type) :: trunc_coulomb
199 TYPE(mp_para_env_type), POINTER :: para_env_l
200
201 CALL timeset(routinen, handle)
202
203 ! calculate V and store it in fm_matrix_L_work
204 CALL compute_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, para_env_l, mp2_memory, &
205 fm_matrix_l_work, ngroup, color_sub, dimen_ri, &
206 my_group_l_size, my_group_l_start, my_group_l_end, &
207 gd_array, calc_pq_cond_num, cond_num, &
208 num_small_eigen, potential, sab_orb_sub, do_im_time=do_im_time)
209
210 IF (do_im_time .AND. calc_forces) THEN
211 !need a copy of the (P|Q) integrals
212 CALL cp_fm_create(fm_matrix_pq, fm_matrix_l_work%matrix_struct)
213 CALL cp_fm_to_fm(fm_matrix_l_work, fm_matrix_pq)
214 END IF
215
216 dimen_ri_red = dimen_ri
217
218 IF (compare_potential_types(ri_metric, potential) .AND. .NOT. do_im_time) THEN
219 CALL decomp_mat_l(fm_matrix_l_work, do_svd, num_small_eigen, cond_num, .true., gd_array, ngroup, &
220 dimen_ri, dimen_ri_red, para_env)
221 ELSE
222
223 ! RI-metric matrix (depending on RI metric: Coulomb, overlap or truncated Coulomb)
224 IF (do_im_time) THEN
225 CALL get_qs_env(qs_env, dft_control=dft_control)
226
227 ! re-init the radii to be able to generate pair lists with appropriate screening for overlap matrix
228 eps_pgf_orb_old = dft_control%qs_control%eps_pgf_orb
229 dft_control%qs_control%eps_pgf_orb = mp2_eps_pgf_orb_s
230 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
231
232 CALL ri_2c_integral_mat(qs_env, fm_matrix_minv_l_kpoints, fm_matrix_l_work, dimen_ri, ri_metric, &
233 do_kpoints, kpoints, put_mat_ks_env=.true., &
234 regularization_ri=qs_env%mp2_env%ri_rpa_im_time%regularization_RI)
235
236 ! re-init the radii to previous values
237 dft_control%qs_control%eps_pgf_orb = eps_pgf_orb_old
238 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
239
240 ! GPW overlap matrix
241 ELSE
242
243 CALL mp_para_env_release(para_env_l)
244 CALL release_group_dist(gd_array)
245
246 ALLOCATE (fm_matrix_minv_l_kpoints(1, 1))
247
248 ! Calculate matrix of RI operator (for overlap metric: S), store it in fm_matrix_Minv_L_kpoints
249 CALL compute_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, para_env_l, mp2_memory, &
250 fm_matrix_minv_l_kpoints(1, 1), ngroup, color_sub, dimen_ri, &
251 my_group_l_size, my_group_l_start, my_group_l_end, &
252 gd_array, calc_pq_cond_num, cond_num, &
253 num_small_eigen, ri_metric, sab_orb_sub, &
254 fm_matrix_l_extern=fm_matrix_l_work)
255
256 END IF
257
258 IF (do_kpoints) THEN
259
260 ! k-dependent 1/r Coulomb matrix V_PQ(k)
261 CALL compute_v_by_lattice_sum(qs_env, fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, kpoints)
262
263 CALL inversion_of_m_and_mult_with_chol_dec_of_v(fm_matrix_minv_l_kpoints, fm_matrix_l_kpoints, dimen_ri, &
264 kpoints, qs_env%mp2_env%ri_rpa_im_time%eps_eigval_S)
265
266 CALL setup_trunc_coulomb_pot_for_exchange_self_energy(qs_env, trunc_coulomb)
267
268 ! Gamma-only truncated Coulomb matrix V^tr with cutoff radius = half the unit cell size; for exchange self-energy
269 CALL ri_2c_integral_mat(qs_env, fm_matrix_minv_vtrunc_minv, fm_matrix_l_work, dimen_ri, trunc_coulomb, &
270 do_kpoints=.false., kpoints=kpoints, put_mat_ks_env=.false., regularization_ri=0.0_dp)
271
272 ! Gamma-only RI-metric matrix; for computing Gamma-only/MIC self-energy
273 CALL ri_2c_integral_mat(qs_env, fm_matrix_minv, fm_matrix_l_work, dimen_ri, ri_metric, &
274 do_kpoints=.false., kpoints=kpoints, put_mat_ks_env=.false., regularization_ri=0.0_dp)
275
276 CALL gamma_only_inversion_of_m_and_mult_with_chol_dec_of_vtrunc(fm_matrix_minv_vtrunc_minv, &
277 fm_matrix_minv, qs_env)
278 ELSE
279 IF (calc_forces .AND. (.NOT. do_im_time)) THEN
280 ! For the gradients, we make a copy of the inverse root of L
281 CALL cp_fm_create(fm_matrix_v, fm_matrix_l_work%matrix_struct)
282 CALL cp_fm_to_fm(fm_matrix_l_work, fm_matrix_v)
283
284 CALL decomp_mat_l(fm_matrix_v, do_svd, num_small_eigen, cond_num, .true., gd_array, ngroup, &
285 dimen_ri, dimen_ri_red, para_env)
286 END IF
287
288 CALL decomp_mat_l(fm_matrix_l_work, do_svd, num_small_eigen, cond_num, .false., gd_array, ngroup, &
289 dimen_ri, dimen_ri_red, para_env)
290
291 CALL decomp_mat_l(fm_matrix_minv_l_kpoints(1, 1), .false., num_small_eigen, cond_num, .true., &
292 gd_array, ngroup, dimen_ri, dimen_ri_red, para_env)
293
294 CALL cp_fm_create(fm_matrix_m_inv_work, fm_matrix_minv_l_kpoints(1, 1)%matrix_struct)
295 CALL cp_fm_set_all(fm_matrix_m_inv_work, 0.0_dp)
296
297 CALL parallel_gemm('N', 'T', dimen_ri, dimen_ri, dimen_ri, 1.0_dp, fm_matrix_minv_l_kpoints(1, 1), &
298 fm_matrix_minv_l_kpoints(1, 1), 0.0_dp, fm_matrix_m_inv_work)
299
300 IF (do_svd) THEN
301 ! We have to reset the size of fm_matrix_Minv_L_kpoints
302 CALL reset_size_matrix(fm_matrix_minv_l_kpoints(1, 1), dimen_ri_red, fm_matrix_l_work%matrix_struct)
303
304 ! L (=fm_matrix_Minv_L_kpoints) = S^(-1)*chol_dec(V)
305 CALL parallel_gemm('T', 'N', dimen_ri, dimen_ri_red, dimen_ri, 1.0_dp, fm_matrix_m_inv_work, &
306 fm_matrix_l_work, 0.0_dp, fm_matrix_minv_l_kpoints(1, 1))
307 ELSE
308 ! L (=fm_matrix_Minv_L_kpoints) = S^(-1)*chol_dec(V)
309 CALL parallel_gemm('T', 'T', dimen_ri, dimen_ri, dimen_ri, 1.0_dp, fm_matrix_m_inv_work, &
310 fm_matrix_l_work, 0.0_dp, fm_matrix_minv_l_kpoints(1, 1))
311 END IF
312
313 ! clean the S_inv matrix
314 CALL cp_fm_release(fm_matrix_m_inv_work)
315 END IF
316
317 IF (.NOT. do_im_time) THEN
318
319 CALL cp_fm_to_fm(fm_matrix_minv_l_kpoints(1, 1), fm_matrix_l_work)
320 CALL cp_fm_release(fm_matrix_minv_l_kpoints)
321
322 END IF
323
324 END IF
325
326 ! If the group distribution changed because of an SVD, we get the new values here
327 CALL get_group_dist(gd_array, color_sub, my_group_l_start, my_group_l_end, my_group_l_size)
328
329 IF (.NOT. do_im_time) THEN
330 IF (unit_nr > 0) THEN
331 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") "RI_INFO| Cholesky decomposition group size:", para_env_l%num_pe
332 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") "RI_INFO| Number of groups for auxiliary basis functions", ngroup
333 IF (calc_pq_cond_num .OR. do_svd) THEN
334 WRITE (unit=unit_nr, fmt="(T3,A,T67,ES14.5)") &
335 "RI_INFO| Condition number of the (P|Q):", cond_num
336 WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
337 "RI_INFO| Number of non-positive Eigenvalues of (P|Q):", num_small_eigen
338 END IF
339 CALL m_flush(unit_nr)
340 END IF
341
342 ! replicate the necessary row of the L^{-1} matrix on each proc
343 CALL grep_lcols(fm_matrix_l_work, my_group_l_start, my_group_l_end, my_group_l_size, my_lrows)
344 IF (calc_forces .AND. .NOT. compare_potential_types(qs_env%mp2_env%ri_metric, &
345 qs_env%mp2_env%potential_parameter)) THEN
346 CALL grep_lcols(fm_matrix_v, my_group_l_start, my_group_l_end, my_group_l_size, my_vrows)
347 END IF
348 END IF
349 CALL cp_fm_release(fm_matrix_l_work)
350 IF (calc_forces .AND. .NOT. (do_im_time .OR. compare_potential_types(qs_env%mp2_env%ri_metric, &
351 qs_env%mp2_env%potential_parameter))) CALL cp_fm_release(fm_matrix_v)
352 CALL mp_para_env_release(para_env_l)
353
354 CALL timestop(handle)
355
356 END SUBROUTINE get_2c_integrals
357
358! **************************************************************************************************
359!> \brief ...
360!> \param fm_matrix_L ...
361!> \param do_svd ...
362!> \param num_small_eigen ...
363!> \param cond_num ...
364!> \param do_inversion ...
365!> \param gd_array ...
366!> \param ngroup ...
367!> \param dimen_RI ...
368!> \param dimen_RI_red ...
369!> \param para_env ...
370! **************************************************************************************************
371 SUBROUTINE decomp_mat_l(fm_matrix_L, do_svd, num_small_eigen, cond_num, do_inversion, gd_array, ngroup, &
372 dimen_RI, dimen_RI_red, para_env)
373
374 TYPE(cp_fm_type), INTENT(INOUT) :: fm_matrix_l
375 LOGICAL, INTENT(IN) :: do_svd
376 INTEGER, INTENT(INOUT) :: num_small_eigen
377 REAL(kind=dp), INTENT(INOUT) :: cond_num
378 LOGICAL, INTENT(IN) :: do_inversion
379 TYPE(group_dist_d1_type), INTENT(INOUT) :: gd_array
380 INTEGER, INTENT(IN) :: ngroup, dimen_ri
381 INTEGER, INTENT(INOUT) :: dimen_ri_red
382 TYPE(mp_para_env_type), INTENT(IN) :: para_env
383
384 IF (do_svd) THEN
385 CALL matrix_root_with_svd(fm_matrix_l, num_small_eigen, cond_num, do_inversion, para_env)
386
387 dimen_ri_red = dimen_ri - num_small_eigen
388
389 ! We changed the size of fm_matrix_L in matrix_root_with_svd.
390 ! So, we have to get new group sizes
391 CALL release_group_dist(gd_array)
392
393 CALL create_group_dist(gd_array, ngroup, dimen_ri_red)
394 ELSE
395
396 ! calculate Cholesky decomposition L (V=LL^T)
397 CALL cholesky_decomp(fm_matrix_l, dimen_ri, do_inversion=do_inversion)
398
399 IF (do_inversion) CALL invert_mat(fm_matrix_l)
400 END IF
401
402 END SUBROUTINE decomp_mat_l
403
404! **************************************************************************************************
405!> \brief ...
406!> \param qs_env ...
407!> \param fm_matrix_L_kpoints ...
408!> \param fm_matrix_Minv_L_kpoints ...
409!> \param kpoints ...
410! **************************************************************************************************
411 SUBROUTINE compute_v_by_lattice_sum(qs_env, fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, kpoints)
412 TYPE(qs_environment_type), POINTER :: qs_env
413 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_l_kpoints, &
414 fm_matrix_minv_l_kpoints
415 TYPE(kpoint_type), POINTER :: kpoints
416
417 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_V_by_lattice_sum'
418
419 INTEGER :: handle, i_dim, i_real_imag, ikp, nkp, &
420 nkp_extra, nkp_orig
421 INTEGER, DIMENSION(3) :: nkp_grid_orig, periodic
422 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
423 TYPE(cell_type), POINTER :: cell
424 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_ri_aux_transl, matrix_v_ri_kp
425 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
426 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
427
428 CALL timeset(routinen, handle)
429
430 NULLIFY (matrix_s_ri_aux_transl, particle_set, cell, qs_kind_set)
431
432 CALL get_qs_env(qs_env=qs_env, &
433 matrix_s_ri_aux_kp=matrix_s_ri_aux_transl, &
434 particle_set=particle_set, &
435 cell=cell, &
436 qs_kind_set=qs_kind_set, &
437 atomic_kind_set=atomic_kind_set)
438
439 ! check that we have a 2n x 2m x 2k mesh to guarantee good convergence
440 CALL get_cell(cell=cell, periodic=periodic)
441 DO i_dim = 1, 3
442 IF (periodic(i_dim) == 1) THEN
443 cpassert(modulo(kpoints%nkp_grid(i_dim), 2) == 0)
444 END IF
445 END DO
446
447 nkp = kpoints%nkp
448
449 ALLOCATE (fm_matrix_l_kpoints(nkp, 2))
450 DO ikp = 1, nkp
451 DO i_real_imag = 1, 2
452 CALL cp_fm_create(fm_matrix_l_kpoints(ikp, i_real_imag), &
453 fm_matrix_minv_l_kpoints(1, i_real_imag)%matrix_struct)
454 CALL cp_fm_set_all(fm_matrix_l_kpoints(ikp, i_real_imag), 0.0_dp)
455 END DO
456 END DO
457
458 CALL allocate_matrix_v_ri_kp(matrix_v_ri_kp, matrix_s_ri_aux_transl, nkp)
459
460 IF (qs_env%mp2_env%ri_rpa_im_time%do_extrapolate_kpoints) THEN
461
462 nkp_orig = qs_env%mp2_env%ri_rpa_im_time%nkp_orig
463 nkp_extra = qs_env%mp2_env%ri_rpa_im_time%nkp_extra
464
465 CALL build_2c_coulomb_matrix_kp(matrix_v_ri_kp, kpoints, basis_type="RI_AUX", &
466 cell=cell, particle_set=particle_set, qs_kind_set=qs_kind_set, &
467 atomic_kind_set=atomic_kind_set, &
468 size_lattice_sum=qs_env%mp2_env%mp2_gpw%size_lattice_sum, &
469 operator_type=operator_coulomb, ikp_start=1, ikp_end=nkp_orig)
470
471 nkp_grid_orig = kpoints%nkp_grid
472 kpoints%nkp_grid(1:3) = qs_env%mp2_env%ri_rpa_im_time%kp_grid_extra(1:3)
473
474 CALL build_2c_coulomb_matrix_kp(matrix_v_ri_kp, kpoints, basis_type="RI_AUX", &
475 cell=cell, particle_set=particle_set, qs_kind_set=qs_kind_set, &
476 atomic_kind_set=atomic_kind_set, &
477 size_lattice_sum=qs_env%mp2_env%mp2_gpw%size_lattice_sum, &
478 operator_type=operator_coulomb, ikp_start=nkp_orig + 1, ikp_end=nkp)
479
480 kpoints%nkp_grid = nkp_grid_orig
481
482 ELSE
483
484 CALL build_2c_coulomb_matrix_kp(matrix_v_ri_kp, kpoints, basis_type="RI_AUX", &
485 cell=cell, particle_set=particle_set, qs_kind_set=qs_kind_set, &
486 atomic_kind_set=atomic_kind_set, &
487 size_lattice_sum=qs_env%mp2_env%mp2_gpw%size_lattice_sum, &
488 operator_type=operator_coulomb, ikp_start=1, ikp_end=nkp)
489
490 END IF
491
492 DO ikp = 1, nkp
493
494 CALL copy_dbcsr_to_fm(matrix_v_ri_kp(ikp, 1)%matrix, fm_matrix_l_kpoints(ikp, 1))
495 CALL copy_dbcsr_to_fm(matrix_v_ri_kp(ikp, 2)%matrix, fm_matrix_l_kpoints(ikp, 2))
496
497 END DO
498
499 CALL dbcsr_deallocate_matrix_set(matrix_v_ri_kp)
500
501 CALL timestop(handle)
502
503 END SUBROUTINE compute_v_by_lattice_sum
504
505! **************************************************************************************************
506!> \brief ...
507!> \param matrix_v_RI_kp ...
508!> \param matrix_s_RI_aux_transl ...
509!> \param nkp ...
510! **************************************************************************************************
511 SUBROUTINE allocate_matrix_v_ri_kp(matrix_v_RI_kp, matrix_s_RI_aux_transl, nkp)
512
513 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_v_ri_kp, matrix_s_ri_aux_transl
514 INTEGER :: nkp
515
516 INTEGER :: ikp
517
518 NULLIFY (matrix_v_ri_kp)
519 CALL dbcsr_allocate_matrix_set(matrix_v_ri_kp, nkp, 2)
520
521 DO ikp = 1, nkp
522
523 ALLOCATE (matrix_v_ri_kp(ikp, 1)%matrix)
524 CALL dbcsr_create(matrix_v_ri_kp(ikp, 1)%matrix, template=matrix_s_ri_aux_transl(1, 1)%matrix, &
525 matrix_type=dbcsr_type_no_symmetry)
526 CALL dbcsr_reserve_all_blocks(matrix_v_ri_kp(ikp, 1)%matrix)
527 CALL dbcsr_set(matrix_v_ri_kp(ikp, 1)%matrix, 0.0_dp)
528
529 ALLOCATE (matrix_v_ri_kp(ikp, 2)%matrix)
530 CALL dbcsr_create(matrix_v_ri_kp(ikp, 2)%matrix, template=matrix_s_ri_aux_transl(1, 1)%matrix, &
531 matrix_type=dbcsr_type_no_symmetry)
532 CALL dbcsr_reserve_all_blocks(matrix_v_ri_kp(ikp, 2)%matrix)
533 CALL dbcsr_set(matrix_v_ri_kp(ikp, 2)%matrix, 0.0_dp)
534
535 END DO
536
537 END SUBROUTINE allocate_matrix_v_ri_kp
538
539! **************************************************************************************************
540!> \brief ...
541!> \param qs_env ...
542!> \param fm_matrix_Minv_L_kpoints ...
543!> \param fm_matrix_L ...
544!> \param dimen_RI ...
545!> \param ri_metric ...
546!> \param do_kpoints ...
547!> \param kpoints ...
548!> \param put_mat_KS_env ...
549!> \param regularization_RI ...
550!> \param ikp_ext ...
551! **************************************************************************************************
552 SUBROUTINE ri_2c_integral_mat(qs_env, fm_matrix_Minv_L_kpoints, fm_matrix_L, dimen_RI, ri_metric, &
553 do_kpoints, kpoints, put_mat_KS_env, regularization_RI, ikp_ext)
554
555 TYPE(qs_environment_type), POINTER :: qs_env
556 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_matrix_minv_l_kpoints
557 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_l
558 INTEGER, INTENT(IN) :: dimen_ri
559 TYPE(libint_potential_type) :: ri_metric
560 LOGICAL, INTENT(IN) :: do_kpoints
561 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
562 LOGICAL, OPTIONAL :: put_mat_ks_env
563 REAL(kind=dp), OPTIONAL :: regularization_ri
564 INTEGER, OPTIONAL :: ikp_ext
565
566 CHARACTER(LEN=*), PARAMETER :: routinen = 'RI_2c_integral_mat'
567
568 INTEGER :: handle, i_real_imag, i_size, ikp, &
569 ikp_for_xkp, img, n_real_imag, natom, &
570 nimg, nkind, nkp
571 INTEGER, ALLOCATABLE, DIMENSION(:) :: sizes_ri
572 INTEGER, DIMENSION(:), POINTER :: col_bsize, row_bsize
573 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
574 LOGICAL :: my_put_mat_ks_env
575 REAL(kind=dp) :: my_regularization_ri
576 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
577 TYPE(cp_blacs_env_type), POINTER :: blacs_env
578 TYPE(cp_fm_struct_type), POINTER :: fm_struct
579 TYPE(cp_fm_type) :: fm_matrix_s_global
580 TYPE(dbcsr_distribution_type) :: dbcsr_dist
581 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_ri_aux_transl
582 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: mat_2c
583 TYPE(dbcsr_type), POINTER :: cmatrix, matrix_s_ri_aux_desymm, &
584 rmatrix, tmpmat
585 TYPE(dft_control_type), POINTER :: dft_control
586 TYPE(distribution_2d_type), POINTER :: dist_2d
587 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_ri
588 TYPE(mp_para_env_type), POINTER :: para_env
589 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
590 POINTER :: sab_ri
591 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
592 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
593
594 CALL timeset(routinen, handle)
595
596 NULLIFY (sab_ri, matrix_s_ri_aux_transl, dist_2d)
597
598 IF (PRESENT(regularization_ri)) THEN
599 my_regularization_ri = regularization_ri
600 ELSE
601 my_regularization_ri = 0.0_dp
602 END IF
603
604 IF (PRESENT(put_mat_ks_env)) THEN
605 my_put_mat_ks_env = put_mat_ks_env
606 ELSE
607 my_put_mat_ks_env = .false.
608 END IF
609
610 CALL get_qs_env(qs_env=qs_env, &
611 para_env=para_env, &
612 blacs_env=blacs_env, &
613 nkind=nkind, &
614 distribution_2d=dist_2d, &
615 qs_kind_set=qs_kind_set, &
616 particle_set=particle_set, &
617 dft_control=dft_control, &
618 natom=natom)
619
620 ALLOCATE (sizes_ri(natom))
621 ALLOCATE (basis_set_ri(nkind))
622
623 CALL basis_set_list_setup(basis_set_ri, 'RI_AUX', qs_kind_set)
624 CALL get_particle_set(particle_set, qs_kind_set, nsgf=sizes_ri, basis=basis_set_ri)
625
626 CALL build_2c_neighbor_lists(sab_ri, basis_set_ri, basis_set_ri, ri_metric, "RPA_2c_nl_RI", qs_env, &
627 sym_ij=.true., dist_2d=dist_2d)
628
629 CALL cp_dbcsr_dist2d_to_dist(dist_2d, dbcsr_dist)
630 ALLOCATE (row_bsize(SIZE(sizes_ri)))
631 ALLOCATE (col_bsize(SIZE(sizes_ri)))
632 row_bsize(:) = sizes_ri
633 col_bsize(:) = sizes_ri
634
635 IF (do_kpoints) THEN
636 nimg = dft_control%nimages
637 ELSE
638 nimg = 1
639 END IF
640
641 ALLOCATE (mat_2c(nimg))
642 CALL dbcsr_create(mat_2c(1), "(RI|RI)", dbcsr_dist, dbcsr_type_symmetric, &
643 row_bsize, col_bsize)
644 DEALLOCATE (row_bsize, col_bsize)
645
646 DO img = 2, nimg
647 CALL dbcsr_create(mat_2c(img), template=mat_2c(1))
648 END DO
649
650 CALL build_2c_integrals(mat_2c, 0.0_dp, qs_env, sab_ri, basis_set_ri, basis_set_ri, &
651 ri_metric, do_kpoints=do_kpoints, ext_kpoints=kpoints, &
652 regularization_ri=my_regularization_ri)
653
654 CALL dbcsr_distribution_release(dbcsr_dist)
655 DEALLOCATE (basis_set_ri)
656
657 IF (my_put_mat_ks_env) THEN
658 CALL get_ks_env(qs_env%ks_env, matrix_s_ri_aux_kp=matrix_s_ri_aux_transl)
659 IF (ASSOCIATED(matrix_s_ri_aux_transl)) CALL dbcsr_deallocate_matrix_set(matrix_s_ri_aux_transl)
660 END IF
661 CALL dbcsr_allocate_matrix_set(matrix_s_ri_aux_transl, 1, nimg)
662 DO img = 1, nimg
663 ALLOCATE (matrix_s_ri_aux_transl(1, img)%matrix)
664 CALL dbcsr_copy(matrix_s_ri_aux_transl(1, img)%matrix, mat_2c(img))
665 CALL dbcsr_release(mat_2c(img))
666 END DO
667
668 IF (my_put_mat_ks_env) THEN
669 CALL set_ks_env(qs_env%ks_env, matrix_s_ri_aux_kp=matrix_s_ri_aux_transl)
670 END IF
671
672 IF (do_kpoints) THEN
673 cpassert(PRESENT(kpoints))
674 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, &
675 cell_to_index=cell_to_index)
676 n_real_imag = 2
677 ELSE
678 nkp = 1
679 n_real_imag = 1
680 END IF
681
682 IF (PRESENT(ikp_ext)) nkp = 1
683
684 ALLOCATE (fm_matrix_minv_l_kpoints(nkp, n_real_imag))
685 DO i_size = 1, nkp
686 DO i_real_imag = 1, n_real_imag
687 CALL cp_fm_create(fm_matrix_minv_l_kpoints(i_size, i_real_imag), fm_matrix_l%matrix_struct)
688 CALL cp_fm_set_all(fm_matrix_minv_l_kpoints(i_size, i_real_imag), 0.0_dp)
689 END DO
690 END DO
691
692 NULLIFY (fm_struct)
693 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_ri, &
694 ncol_global=dimen_ri, para_env=para_env)
695
696 CALL cp_fm_create(fm_matrix_s_global, fm_struct)
697 CALL cp_fm_set_all(fm_matrix_s_global, 0.0_dp)
698
699 IF (do_kpoints) THEN
700
701 ALLOCATE (rmatrix, cmatrix, tmpmat)
702 CALL dbcsr_create(rmatrix, template=matrix_s_ri_aux_transl(1, 1)%matrix, &
703 matrix_type=dbcsr_type_symmetric)
704 CALL dbcsr_create(cmatrix, template=matrix_s_ri_aux_transl(1, 1)%matrix, &
705 matrix_type=dbcsr_type_antisymmetric)
706 CALL dbcsr_create(tmpmat, template=matrix_s_ri_aux_transl(1, 1)%matrix, &
707 matrix_type=dbcsr_type_no_symmetry)
708 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_ri)
709 CALL cp_dbcsr_alloc_block_from_nbl(cmatrix, sab_ri)
710
711 DO ikp = 1, nkp
712
713 ! s matrix is not spin dependent, double the work
714 CALL dbcsr_set(rmatrix, 0.0_dp)
715 CALL dbcsr_set(cmatrix, 0.0_dp)
716
717 IF (PRESENT(ikp_ext)) THEN
718 ikp_for_xkp = ikp_ext
719 ELSE
720 ikp_for_xkp = ikp
721 END IF
722
723 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_s_ri_aux_transl, ispin=1, &
724 xkp=xkp(1:3, ikp_for_xkp), cell_to_index=cell_to_index, sab_nl=sab_ri)
725
726 CALL dbcsr_set(tmpmat, 0.0_dp)
727 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
728
729 CALL cp_fm_set_all(fm_matrix_s_global, 0.0_dp)
730 CALL copy_dbcsr_to_fm(tmpmat, fm_matrix_s_global)
731 CALL cp_fm_copy_general(fm_matrix_s_global, fm_matrix_minv_l_kpoints(ikp, 1), para_env)
732
733 CALL dbcsr_set(tmpmat, 0.0_dp)
734 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
735
736 CALL cp_fm_set_all(fm_matrix_s_global, 0.0_dp)
737 CALL copy_dbcsr_to_fm(tmpmat, fm_matrix_s_global)
738 CALL cp_fm_copy_general(fm_matrix_s_global, fm_matrix_minv_l_kpoints(ikp, 2), para_env)
739
740 END DO
741
742 CALL dbcsr_deallocate_matrix(rmatrix)
743 CALL dbcsr_deallocate_matrix(cmatrix)
744 CALL dbcsr_deallocate_matrix(tmpmat)
745
746 ELSE
747
748 NULLIFY (matrix_s_ri_aux_desymm)
749 ALLOCATE (matrix_s_ri_aux_desymm)
750 CALL dbcsr_create(matrix_s_ri_aux_desymm, template=matrix_s_ri_aux_transl(1, 1)%matrix, &
751 name='S_RI non_symm', matrix_type=dbcsr_type_no_symmetry)
752
753 CALL dbcsr_desymmetrize(matrix_s_ri_aux_transl(1, 1)%matrix, matrix_s_ri_aux_desymm)
754
755 CALL copy_dbcsr_to_fm(matrix_s_ri_aux_desymm, fm_matrix_s_global)
756
757 CALL cp_fm_copy_general(fm_matrix_s_global, fm_matrix_minv_l_kpoints(1, 1), para_env)
758
759 CALL dbcsr_deallocate_matrix(matrix_s_ri_aux_desymm)
760
761 END IF
762
763 CALL release_neighbor_list_sets(sab_ri)
764
765 CALL cp_fm_struct_release(fm_struct)
766
767 CALL cp_fm_release(fm_matrix_s_global)
768
769 IF (.NOT. my_put_mat_ks_env) THEN
770 CALL dbcsr_deallocate_matrix_set(matrix_s_ri_aux_transl)
771 END IF
772
773 CALL timestop(handle)
774
775 END SUBROUTINE ri_2c_integral_mat
776
777! **************************************************************************************************
778!> \brief ...
779!> \param qs_env ...
780!> \param eri_method ...
781!> \param eri_param ...
782!> \param para_env ...
783!> \param para_env_sub ...
784!> \param para_env_L ...
785!> \param mp2_memory ...
786!> \param fm_matrix_L ...
787!> \param ngroup ...
788!> \param color_sub ...
789!> \param dimen_RI ...
790!> \param my_group_L_size ...
791!> \param my_group_L_start ...
792!> \param my_group_L_end ...
793!> \param gd_array ...
794!> \param calc_PQ_cond_num ...
795!> \param cond_num ...
796!> \param num_small_eigen ...
797!> \param potential ...
798!> \param sab_orb_sub ...
799!> \param do_im_time ...
800!> \param fm_matrix_L_extern ...
801! **************************************************************************************************
802 SUBROUTINE compute_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, para_env_L, mp2_memory, &
803 fm_matrix_L, ngroup, color_sub, dimen_RI, &
804 my_group_L_size, my_group_L_start, my_group_L_end, &
805 gd_array, calc_PQ_cond_num, cond_num, num_small_eigen, potential, &
806 sab_orb_sub, do_im_time, fm_matrix_L_extern)
807
808 TYPE(qs_environment_type), POINTER :: qs_env
809 INTEGER, INTENT(IN) :: eri_method
810 TYPE(cp_eri_mme_param), POINTER :: eri_param
811 TYPE(mp_para_env_type), INTENT(IN) :: para_env
812 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env_sub
813 TYPE(mp_para_env_type), INTENT(OUT), POINTER :: para_env_l
814 REAL(kind=dp), INTENT(IN) :: mp2_memory
815 TYPE(cp_fm_type), INTENT(OUT) :: fm_matrix_l
816 INTEGER, INTENT(IN) :: ngroup, color_sub
817 INTEGER, INTENT(OUT) :: dimen_ri, my_group_l_size, &
818 my_group_l_start, my_group_l_end
819 TYPE(group_dist_d1_type), INTENT(OUT) :: gd_array
820 LOGICAL, INTENT(IN) :: calc_pq_cond_num
821 REAL(kind=dp), INTENT(OUT) :: cond_num
822 INTEGER, INTENT(OUT) :: num_small_eigen
823 TYPE(libint_potential_type), INTENT(IN) :: potential
824 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
825 POINTER :: sab_orb_sub
826 LOGICAL, INTENT(IN), OPTIONAL :: do_im_time
827 TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: fm_matrix_l_extern
828
829 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_2c_integrals'
830
831 INTEGER :: best_group_size, color_l, group_size, handle, handle2, i_global, iatom, iib, &
832 ikind, iproc, j_global, jjb, natom, ncol_local, nkind, nrow_local, nsgf, potential_type, &
833 proc_receive, proc_receive_static, proc_send_static, proc_shift, rec_l_end, rec_l_size, &
834 rec_l_start, strat_group_size
835 INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
836 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
837 LOGICAL :: my_do_im_time
838 REAL(kind=dp) :: min_mem_for_qk
839 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: egen_l
840 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: l_external_col, l_local_col
841 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
842 TYPE(cp_blacs_env_type), POINTER :: blacs_env_l
843 TYPE(cp_fm_type) :: fm_matrix_l_diag
844 TYPE(group_dist_d1_type) :: gd_sub_array
845 TYPE(gto_basis_set_type), POINTER :: basis_set_a
846 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
847 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
848
849 CALL timeset(routinen, handle)
850
851 my_do_im_time = .false.
852 IF (PRESENT(do_im_time)) THEN
853 my_do_im_time = do_im_time
854 END IF
855
856 ! get stuff
857 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
858 particle_set=particle_set)
859
860 nkind = SIZE(qs_kind_set)
861 natom = SIZE(particle_set)
862
863 CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
864
865 DO ikind = 1, nkind
866 CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set_a, basis_type="RI_AUX")
867 cpassert(ASSOCIATED(basis_set_a))
868 END DO
869
870 dimen_ri = 0
871 DO iatom = 1, natom
872 ikind = kind_of(iatom)
873 CALL get_qs_kind(qs_kind=qs_kind_set(ikind), nsgf=nsgf, basis_type="RI_AUX")
874 dimen_ri = dimen_ri + nsgf
875 END DO
876
877 ! check that very small systems are not running on too many processes
878 IF (dimen_ri < ngroup) THEN
879 CALL cp_abort(__location__, "Product of block size and number "// &
880 "of RI functions should not exceed total number of processes")
881 END IF
882
883 CALL create_group_dist(gd_array, ngroup, dimen_ri)
884
885 CALL get_group_dist(gd_array, color_sub, my_group_l_start, my_group_l_end, my_group_l_size)
886
887 CALL timeset(routinen//"_loop_lm", handle2)
888
889 ALLOCATE (l_local_col(dimen_ri, my_group_l_size))
890 l_local_col = 0.0_dp
891
892 potential_type = potential%potential_type
893
894 IF ((eri_method .EQ. do_eri_mme .OR. eri_method .EQ. do_eri_os) &
895 .AND. potential_type .EQ. do_potential_coulomb .OR. &
896 (eri_method .EQ. do_eri_mme .AND. potential_type .EQ. do_potential_long)) THEN
897
898 CALL mp2_eri_2c_integrate(eri_param, potential, para_env_sub, qs_env, &
899 basis_type_a="RI_AUX", basis_type_b="RI_AUX", &
900 hab=l_local_col, first_b=my_group_l_start, last_b=my_group_l_end, &
901 eri_method=eri_method)
902
903 ELSEIF (eri_method .EQ. do_eri_gpw .OR. &
904 (potential_type == do_potential_long .AND. qs_env%mp2_env%eri_method == do_eri_os) &
905 .OR. (potential_type == do_potential_id .AND. qs_env%mp2_env%eri_method == do_eri_mme)) THEN
906
907 CALL mp2_eri_2c_integrate_gpw(qs_env, para_env_sub, my_group_l_start, my_group_l_end, &
908 natom, potential, sab_orb_sub, l_local_col, kind_of)
909
910 ELSE
911 cpabort("unknown ERI method")
912 END IF
913
914 CALL timestop(handle2)
915
916 ! split the total number of proc in a subgroup of the size of ~1/10 of the
917 ! total num of proc
918 best_group_size = para_env%num_pe
919
920 strat_group_size = max(1, para_env%num_pe/10)
921
922 min_mem_for_qk = real(dimen_ri, kind=dp)*dimen_ri*3.0_dp*8.0_dp/1024_dp/1024_dp
923
924 group_size = strat_group_size - 1
925 DO iproc = strat_group_size, para_env%num_pe
926 group_size = group_size + 1
927 ! check that group_size is a multiple of sub_group_size and a divisor of
928 ! the total num of proc
929 IF (mod(para_env%num_pe, group_size) /= 0 .OR. mod(group_size, para_env_sub%num_pe) /= 0) cycle
930
931 ! check for memory
932 IF (real(group_size, kind=dp)*mp2_memory < min_mem_for_qk) cycle
933
934 best_group_size = group_size
935 EXIT
936 END DO
937
938 IF (my_do_im_time) THEN
939 ! para_env_L is the para_env for im. time to avoid bug
940 best_group_size = para_env%num_pe
941 END IF
942
943 ! create the L group
944 color_l = para_env%mepos/best_group_size
945 ALLOCATE (para_env_l)
946 CALL para_env_l%from_split(para_env, color_l)
947
948 ! create the blacs_L
949 NULLIFY (blacs_env_l)
950 CALL cp_blacs_env_create(blacs_env=blacs_env_l, para_env=para_env_l)
951
952 ! create the full matrix L defined in the L group
953 CALL create_matrix_l(fm_matrix_l, blacs_env_l, dimen_ri, para_env_l, "fm_matrix_L", fm_matrix_l_extern)
954
955 IF (my_do_im_time .AND. para_env%num_pe > 1) THEN
956
957 CALL fill_fm_l_from_l_loc_non_blocking(fm_matrix_l, l_local_col, para_env, &
958 my_group_l_start, my_group_l_end, &
959 dimen_ri)
960
961 ELSE
962 block
963 TYPE(mp_comm_type) :: comm_exchange
964
965 CALL comm_exchange%from_split(para_env_l, para_env_sub%mepos)
966
967 CALL create_group_dist(gd_sub_array, my_group_l_start, &
968 my_group_l_end, my_group_l_size, comm_exchange)
969
970 CALL cp_fm_get_info(matrix=fm_matrix_l, &
971 nrow_local=nrow_local, &
972 ncol_local=ncol_local, &
973 row_indices=row_indices, &
974 col_indices=col_indices)
975
976 DO jjb = 1, ncol_local
977 j_global = col_indices(jjb)
978 IF (j_global >= my_group_l_start .AND. j_global <= my_group_l_end) THEN
979 DO iib = 1, nrow_local
980 i_global = row_indices(iib)
981 fm_matrix_l%local_data(iib, jjb) = l_local_col(i_global, j_global - my_group_l_start + 1)
982 END DO
983 END IF
984 END DO
985
986 proc_send_static = modulo(comm_exchange%mepos + 1, comm_exchange%num_pe)
987 proc_receive_static = modulo(comm_exchange%mepos - 1, comm_exchange%num_pe)
988
989 DO proc_shift = 1, comm_exchange%num_pe - 1
990 proc_receive = modulo(comm_exchange%mepos - proc_shift, comm_exchange%num_pe)
991
992 CALL get_group_dist(gd_sub_array, proc_receive, rec_l_start, rec_l_end, rec_l_size)
993
994 ALLOCATE (l_external_col(dimen_ri, rec_l_size))
995 l_external_col = 0.0_dp
996
997 CALL comm_exchange%sendrecv(l_local_col, proc_send_static, l_external_col, proc_receive_static)
998
999 DO jjb = 1, ncol_local
1000 j_global = col_indices(jjb)
1001 IF (j_global >= rec_l_start .AND. j_global <= rec_l_end) THEN
1002 DO iib = 1, nrow_local
1003 i_global = row_indices(iib)
1004 fm_matrix_l%local_data(iib, jjb) = l_external_col(i_global, j_global - rec_l_start + 1)
1005 END DO
1006 END IF
1007 END DO
1008
1009 CALL move_alloc(l_external_col, l_local_col)
1010 END DO
1011
1012 CALL release_group_dist(gd_sub_array)
1013 CALL comm_exchange%free()
1014 END block
1015 END IF
1016
1017 DEALLOCATE (l_local_col)
1018
1019 ! create the new group for the sum of the local data over all processes
1020 block
1021 TYPE(mp_comm_type) :: comm_exchange
1022 comm_exchange = fm_matrix_l%matrix_struct%context%interconnect(para_env)
1023 CALL comm_exchange%sum(fm_matrix_l%local_data)
1024 CALL comm_exchange%free()
1025 END block
1026
1027 cond_num = 1.0_dp
1028 num_small_eigen = 0
1029 IF (calc_pq_cond_num) THEN
1030 ! calculate the condition number of the (P|Q) matrix
1031 ! create a copy of the matrix
1032
1033 CALL create_matrix_l(fm_matrix_l_diag, blacs_env_l, dimen_ri, para_env_l, "fm_matrix_L_diag", fm_matrix_l_extern)
1034
1035 CALL cp_fm_to_fm(source=fm_matrix_l, destination=fm_matrix_l_diag)
1036
1037 ALLOCATE (egen_l(dimen_ri))
1038
1039 egen_l = 0.0_dp
1040 CALL cp_fm_syevx(matrix=fm_matrix_l_diag, eigenvalues=egen_l)
1041
1042 num_small_eigen = 0
1043 DO iib = 1, dimen_ri
1044 IF (abs(egen_l(iib)) < 0.001_dp) num_small_eigen = num_small_eigen + 1
1045 END DO
1046
1047 cond_num = maxval(abs(egen_l))/minval(abs(egen_l))
1048
1049 CALL cp_fm_release(fm_matrix_l_diag)
1050
1051 DEALLOCATE (egen_l)
1052 END IF
1053
1054 ! release blacs_env
1055 CALL cp_blacs_env_release(blacs_env_l)
1056
1057 CALL timestop(handle)
1058
1059 END SUBROUTINE compute_2c_integrals
1060
1061! **************************************************************************************************
1062!> \brief ...
1063!> \param matrix ...
1064!> \param num_small_evals ...
1065!> \param cond_num ...
1066!> \param do_inversion ...
1067!> \param para_env ...
1068! **************************************************************************************************
1069 SUBROUTINE matrix_root_with_svd(matrix, num_small_evals, cond_num, do_inversion, para_env)
1070 TYPE(cp_fm_type), INTENT(INOUT) :: matrix
1071 INTEGER, INTENT(OUT) :: num_small_evals
1072 REAL(kind=dp), INTENT(OUT) :: cond_num
1073 LOGICAL, INTENT(IN) :: do_inversion
1074 TYPE(mp_para_env_type), INTENT(IN) :: para_env
1075
1076 CHARACTER(LEN=*), PARAMETER :: routinen = 'matrix_root_with_svd'
1077
1078 INTEGER :: group_size_l, handle, ii, needed_evals, &
1079 nrow, pos_max(1)
1080 INTEGER, ALLOCATABLE, DIMENSION(:) :: num_eval
1081 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals
1082 TYPE(cp_fm_type) :: evecs
1083 TYPE(mp_comm_type) :: comm_exchange
1084
1085 CALL timeset(routinen, handle)
1086
1087 ! Create arrays carrying eigenvalues and eigenvectors later
1088 CALL cp_fm_get_info(matrix=matrix, nrow_global=nrow)
1089
1090 ALLOCATE (evals(nrow))
1091 evals = 0
1092
1093 CALL cp_fm_create(evecs, matrix%matrix_struct)
1094
1095 ! Perform the EVD (=SVD of a positive semidefinite matrix)
1096 CALL choose_eigv_solver(matrix, evecs, evals)
1097
1098 ! Determine the number of neglectable eigenvalues assuming that the eigenvalues are in ascending order
1099 num_small_evals = 0
1100 DO ii = 1, nrow
1101 IF (evals(ii) > 0.0_dp) THEN
1102 num_small_evals = ii - 1
1103 EXIT
1104 END IF
1105 END DO
1106 needed_evals = nrow - num_small_evals
1107
1108 ! Get the condition number w.r.t. considered eigenvalues
1109 cond_num = evals(nrow)/evals(num_small_evals + 1)
1110
1111 ! Determine the eigenvalues of the request matrix root or its inverse
1112 evals(1:num_small_evals) = 0.0_dp
1113 IF (do_inversion) THEN
1114 evals(num_small_evals + 1:nrow) = 1.0_dp/sqrt(evals(num_small_evals + 1:nrow))
1115 ELSE
1116 evals(num_small_evals + 1:nrow) = sqrt(evals(num_small_evals + 1:nrow))
1117 END IF
1118
1119 CALL cp_fm_column_scale(evecs, evals)
1120
1121 ! As it turns out, the results in the subgroups differ.
1122 ! Thus, we have to equilibrate the results.
1123 ! Step 1: Get a communicator connecting processes with same id within subgroups
1124 ! use that group_size_L is divisible by the total number of processes (see above)
1125 group_size_l = para_env%num_pe/matrix%matrix_struct%para_env%num_pe
1126 comm_exchange = matrix%matrix_struct%context%interconnect(para_env)
1127
1128 ALLOCATE (num_eval(0:group_size_l - 1))
1129 CALL comm_exchange%allgather(num_small_evals, num_eval)
1130
1131 num_small_evals = minval(num_eval)
1132
1133 IF (num_small_evals /= maxval(num_eval)) THEN
1134 ! Step 2: Get position of maximum value
1135 pos_max = maxloc(num_eval)
1136 num_small_evals = num_eval(pos_max(1))
1137 needed_evals = nrow - num_small_evals
1138
1139 ! Step 3: Broadcast your local data to all other processes
1140 CALL comm_exchange%bcast(evecs%local_data, pos_max(1))
1141 CALL comm_exchange%bcast(cond_num, pos_max(1))
1142 END IF
1143
1144 DEALLOCATE (num_eval)
1145
1146 CALL comm_exchange%free()
1147
1148 CALL reset_size_matrix(matrix, needed_evals, matrix%matrix_struct)
1149
1150 ! Copy the needed eigenvectors
1151 CALL cp_fm_to_fm(evecs, matrix, needed_evals, num_small_evals + 1)
1152
1153 CALL cp_fm_release(evecs)
1154
1155 CALL timestop(handle)
1156
1157 END SUBROUTINE matrix_root_with_svd
1158
1159! **************************************************************************************************
1160!> \brief ...
1161!> \param matrix ...
1162!> \param new_size ...
1163!> \param fm_struct_template ...
1164! **************************************************************************************************
1165 SUBROUTINE reset_size_matrix(matrix, new_size, fm_struct_template)
1166 TYPE(cp_fm_type), INTENT(INOUT) :: matrix
1167 INTEGER, INTENT(IN) :: new_size
1168 TYPE(cp_fm_struct_type), POINTER :: fm_struct_template
1169
1170 CHARACTER(LEN=*), PARAMETER :: routinen = 'reset_size_matrix'
1171
1172 INTEGER :: handle
1173 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1174
1175 CALL timeset(routinen, handle)
1176
1177 ! Choose the block sizes as large as in the template for the later steps
1178 NULLIFY (fm_struct)
1179 CALL cp_fm_struct_create(fm_struct, ncol_global=new_size, template_fmstruct=fm_struct_template, force_block=.true.)
1180
1181 CALL cp_fm_release(matrix)
1182
1183 CALL cp_fm_create(matrix, fm_struct)
1184 CALL cp_fm_set_all(matrix, 0.0_dp)
1185
1186 CALL cp_fm_struct_release(fm_struct)
1187
1188 CALL timestop(handle)
1189
1190 END SUBROUTINE reset_size_matrix
1191
1192! **************************************************************************************************
1193!> \brief ...
1194!> \param fm_matrix_L ...
1195!> \param L_local_col ...
1196!> \param para_env ...
1197!> \param my_group_L_start ...
1198!> \param my_group_L_end ...
1199!> \param dimen_RI ...
1200! **************************************************************************************************
1201 SUBROUTINE fill_fm_l_from_l_loc_non_blocking(fm_matrix_L, L_local_col, para_env, my_group_L_start, &
1202 my_group_L_end, dimen_RI)
1203 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_l
1204 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
1205 INTENT(IN) :: l_local_col
1206 TYPE(mp_para_env_type), INTENT(IN) :: para_env
1207 INTEGER, INTENT(IN) :: my_group_l_start, my_group_l_end, &
1208 dimen_ri
1209
1210 CHARACTER(LEN=*), PARAMETER :: routinen = 'fill_fm_L_from_L_loc_non_blocking'
1211
1212 INTEGER :: dummy_proc, handle, handle2, i_entry_rec, i_row, i_row_global, iproc, j_col, &
1213 j_col_global, lll, mmm, ncol_block, ncol_local, npcol, nprow, nrow_block, nrow_local, &
1214 proc_send, send_pcol, send_prow
1215 INTEGER, ALLOCATABLE, DIMENSION(:) :: entry_counter, num_entries_rec, &
1216 num_entries_send
1217 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1218 TYPE(integ_mat_buffer_type), ALLOCATABLE, &
1219 DIMENSION(:) :: buffer_rec, buffer_send
1220 TYPE(mp_request_type), DIMENSION(:, :), POINTER :: req_array
1221
1222 CALL timeset(routinen, handle)
1223
1224 CALL timeset(routinen//"_1", handle2)
1225
1226 ! get info for the dest
1227 CALL cp_fm_get_info(matrix=fm_matrix_l, &
1228 nrow_local=nrow_local, &
1229 ncol_local=ncol_local, &
1230 row_indices=row_indices, &
1231 col_indices=col_indices, &
1232 nrow_block=nrow_block, &
1233 ncol_block=ncol_block)
1234
1235 nprow = fm_matrix_l%matrix_struct%context%num_pe(1)
1236 npcol = fm_matrix_l%matrix_struct%context%num_pe(2)
1237
1238 ALLOCATE (num_entries_rec(0:para_env%num_pe - 1))
1239 ALLOCATE (num_entries_send(0:para_env%num_pe - 1))
1240
1241 num_entries_rec(:) = 0
1242 num_entries_send(:) = 0
1243
1244 dummy_proc = 0
1245
1246 ! get the process, where the elements from L_local_col have to be sent
1247 DO lll = 1, dimen_ri
1248
1249 send_prow = cp_fm_indxg2p(lll, nrow_block, dummy_proc, &
1250 fm_matrix_l%matrix_struct%first_p_pos(1), nprow)
1251
1252 DO mmm = my_group_l_start, my_group_l_end
1253
1254 send_pcol = cp_fm_indxg2p(mmm, ncol_block, dummy_proc, &
1255 fm_matrix_l%matrix_struct%first_p_pos(2), npcol)
1256
1257 proc_send = fm_matrix_l%matrix_struct%context%blacs2mpi(send_prow, send_pcol)
1258
1259 num_entries_send(proc_send) = num_entries_send(proc_send) + 1
1260
1261 END DO
1262
1263 END DO
1264
1265 CALL timestop(handle2)
1266
1267 CALL timeset(routinen//"_2", handle2)
1268
1269 CALL para_env%alltoall(num_entries_send, num_entries_rec, 1)
1270
1271 CALL timestop(handle2)
1272
1273 CALL timeset(routinen//"_3", handle2)
1274
1275 ! allocate buffers to send the entries and the information of the entries
1276 ALLOCATE (buffer_rec(0:para_env%num_pe - 1))
1277 ALLOCATE (buffer_send(0:para_env%num_pe - 1))
1278
1279 ! allocate data message and corresponding indices
1280 DO iproc = 0, para_env%num_pe - 1
1281
1282 ALLOCATE (buffer_rec(iproc)%msg(num_entries_rec(iproc)))
1283 buffer_rec(iproc)%msg = 0.0_dp
1284
1285 END DO
1286
1287 CALL timestop(handle2)
1288
1289 CALL timeset(routinen//"_4", handle2)
1290
1291 DO iproc = 0, para_env%num_pe - 1
1292
1293 ALLOCATE (buffer_send(iproc)%msg(num_entries_send(iproc)))
1294 buffer_send(iproc)%msg = 0.0_dp
1295
1296 END DO
1297
1298 CALL timestop(handle2)
1299
1300 CALL timeset(routinen//"_5", handle2)
1301
1302 DO iproc = 0, para_env%num_pe - 1
1303
1304 ALLOCATE (buffer_rec(iproc)%indx(num_entries_rec(iproc), 2))
1305 buffer_rec(iproc)%indx = 0
1306
1307 END DO
1308
1309 CALL timestop(handle2)
1310
1311 CALL timeset(routinen//"_6", handle2)
1312
1313 DO iproc = 0, para_env%num_pe - 1
1314
1315 ALLOCATE (buffer_send(iproc)%indx(num_entries_send(iproc), 2))
1316 buffer_send(iproc)%indx = 0
1317
1318 END DO
1319
1320 CALL timestop(handle2)
1321
1322 CALL timeset(routinen//"_7", handle2)
1323
1324 ALLOCATE (entry_counter(0:para_env%num_pe - 1))
1325 entry_counter(:) = 0
1326
1327 ! get the process, where the elements from L_local_col have to be sent and
1328 ! write the data and the info to buffer_send
1329 DO lll = 1, dimen_ri
1330
1331 send_prow = cp_fm_indxg2p(lll, nrow_block, dummy_proc, &
1332 fm_matrix_l%matrix_struct%first_p_pos(1), nprow)
1333
1334 DO mmm = my_group_l_start, my_group_l_end
1335
1336 send_pcol = cp_fm_indxg2p(mmm, ncol_block, dummy_proc, &
1337 fm_matrix_l%matrix_struct%first_p_pos(2), npcol)
1338
1339 proc_send = fm_matrix_l%matrix_struct%context%blacs2mpi(send_prow, send_pcol)
1340
1341 entry_counter(proc_send) = entry_counter(proc_send) + 1
1342
1343 buffer_send(proc_send)%msg(entry_counter(proc_send)) = &
1344 l_local_col(lll, mmm - my_group_l_start + 1)
1345
1346 buffer_send(proc_send)%indx(entry_counter(proc_send), 1) = lll
1347 buffer_send(proc_send)%indx(entry_counter(proc_send), 2) = mmm
1348
1349 END DO
1350
1351 END DO
1352
1353 ALLOCATE (req_array(1:para_env%num_pe, 4))
1354
1355 CALL timestop(handle2)
1356
1357 CALL timeset(routinen//"_8", handle2)
1358
1359 ! communicate the buffer
1360 CALL communicate_buffer(para_env, num_entries_rec, num_entries_send, buffer_rec, &
1361 buffer_send, req_array)
1362
1363 fm_matrix_l%local_data = 0.0_dp
1364
1365 CALL timestop(handle2)
1366
1367 CALL timeset(routinen//"_9", handle2)
1368
1369 ! fill fm_matrix_L with the entries from buffer_rec
1370 DO iproc = 0, para_env%num_pe - 1
1371
1372 DO i_entry_rec = 1, num_entries_rec(iproc)
1373
1374 DO i_row = 1, nrow_local
1375
1376 i_row_global = row_indices(i_row)
1377
1378 DO j_col = 1, ncol_local
1379
1380 j_col_global = col_indices(j_col)
1381
1382 IF (i_row_global == buffer_rec(iproc)%indx(i_entry_rec, 1) .AND. &
1383 j_col_global == buffer_rec(iproc)%indx(i_entry_rec, 2)) THEN
1384
1385 fm_matrix_l%local_data(i_row, j_col) = buffer_rec(iproc)%msg(i_entry_rec)
1386
1387 END IF
1388
1389 END DO
1390
1391 END DO
1392
1393 END DO
1394
1395 END DO
1396
1397 CALL timestop(handle2)
1398
1399 CALL timeset(routinen//"_10", handle2)
1400
1401 DO iproc = 0, para_env%num_pe - 1
1402 DEALLOCATE (buffer_rec(iproc)%msg)
1403 DEALLOCATE (buffer_rec(iproc)%indx)
1404 DEALLOCATE (buffer_send(iproc)%msg)
1405 DEALLOCATE (buffer_send(iproc)%indx)
1406 END DO
1407
1408 DEALLOCATE (buffer_rec, buffer_send)
1409 DEALLOCATE (req_array)
1410 DEALLOCATE (entry_counter)
1411 DEALLOCATE (num_entries_rec, num_entries_send)
1412
1413 CALL timestop(handle2)
1414
1415 CALL timestop(handle)
1416
1417 END SUBROUTINE fill_fm_l_from_l_loc_non_blocking
1418
1419! **************************************************************************************************
1420!> \brief ...
1421!> \param fm_matrix_L ...
1422!> \param dimen_RI ...
1423!> \param do_inversion ...
1424! **************************************************************************************************
1425 SUBROUTINE cholesky_decomp(fm_matrix_L, dimen_RI, do_inversion)
1426
1427 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_l
1428 INTEGER, INTENT(IN) :: dimen_ri
1429 LOGICAL, INTENT(IN) :: do_inversion
1430
1431 CHARACTER(LEN=*), PARAMETER :: routinen = 'cholesky_decomp'
1432
1433 INTEGER :: handle, i_global, iib, info_chol, &
1434 j_global, jjb, ncol_local, nrow_local
1435 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1436
1437 CALL timeset(routinen, handle)
1438
1439 ! do cholesky decomposition
1440 CALL cp_fm_cholesky_decompose(matrix=fm_matrix_l, n=dimen_ri, info_out=info_chol)
1441 cpassert(info_chol == 0)
1442
1443 IF (.NOT. do_inversion) THEN
1444 ! clean the lower part of the L^{-1} matrix (just to not have surprises afterwards)
1445 CALL cp_fm_get_info(matrix=fm_matrix_l, &
1446 nrow_local=nrow_local, &
1447 ncol_local=ncol_local, &
1448 row_indices=row_indices, &
1449 col_indices=col_indices)
1450 DO iib = 1, nrow_local
1451 i_global = row_indices(iib)
1452 DO jjb = 1, ncol_local
1453 j_global = col_indices(jjb)
1454 IF (j_global < i_global) fm_matrix_l%local_data(iib, jjb) = 0.0_dp
1455 END DO
1456 END DO
1457
1458 END IF
1459
1460 CALL timestop(handle)
1461
1462 END SUBROUTINE cholesky_decomp
1463
1464! **************************************************************************************************
1465!> \brief ...
1466!> \param fm_matrix_Minv_L_kpoints ...
1467!> \param fm_matrix_L_kpoints ...
1468!> \param dimen_RI ...
1469!> \param kpoints ...
1470!> \param eps_eigval_S ...
1471! **************************************************************************************************
1472 SUBROUTINE inversion_of_m_and_mult_with_chol_dec_of_v(fm_matrix_Minv_L_kpoints, fm_matrix_L_kpoints, &
1473 dimen_RI, kpoints, eps_eigval_S)
1474
1475 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: fm_matrix_minv_l_kpoints, &
1476 fm_matrix_l_kpoints
1477 INTEGER, INTENT(IN) :: dimen_ri
1478 TYPE(kpoint_type), POINTER :: kpoints
1479 REAL(kind=dp), INTENT(IN) :: eps_eigval_s
1480
1481 CHARACTER(LEN=*), PARAMETER :: routinen = 'inversion_of_M_and_mult_with_chol_dec_of_V'
1482 COMPLEX(KIND=dp), PARAMETER :: cone = cmplx(1.0_dp, 0.0_dp, kind=dp), &
1483 czero = cmplx(0.0_dp, 0.0_dp, kind=dp), ione = cmplx(0.0_dp, 1.0_dp, kind=dp)
1484
1485 INTEGER :: handle, ikp, nkp
1486 TYPE(cp_cfm_type) :: cfm_matrix_k_tmp, cfm_matrix_m_tmp, &
1487 cfm_matrix_v_tmp, cfm_matrix_vtrunc_tmp
1488 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
1489
1490 CALL timeset(routinen, handle)
1491
1492 CALL cp_fm_get_info(fm_matrix_minv_l_kpoints(1, 1), matrix_struct=matrix_struct)
1493
1494 CALL cp_cfm_create(cfm_matrix_m_tmp, matrix_struct)
1495 CALL cp_cfm_create(cfm_matrix_v_tmp, matrix_struct)
1496 CALL cp_cfm_create(cfm_matrix_k_tmp, matrix_struct)
1497 CALL cp_cfm_create(cfm_matrix_vtrunc_tmp, matrix_struct)
1498
1499 CALL get_kpoint_info(kpoints, nkp=nkp)
1500
1501 DO ikp = 1, nkp
1502
1503 CALL cp_cfm_scale_and_add_fm(czero, cfm_matrix_m_tmp, cone, fm_matrix_minv_l_kpoints(ikp, 1))
1504 CALL cp_cfm_scale_and_add_fm(cone, cfm_matrix_m_tmp, ione, fm_matrix_minv_l_kpoints(ikp, 2))
1505
1506 CALL cp_cfm_scale_and_add_fm(czero, cfm_matrix_v_tmp, cone, fm_matrix_l_kpoints(ikp, 1))
1507 CALL cp_cfm_scale_and_add_fm(cone, cfm_matrix_v_tmp, ione, fm_matrix_l_kpoints(ikp, 2))
1508
1509 CALL cp_cfm_power(cfm_matrix_m_tmp, threshold=eps_eigval_s, exponent=-1.0_dp)
1510
1511 CALL cp_cfm_power(cfm_matrix_v_tmp, threshold=0.0_dp, exponent=0.5_dp)
1512
1513 ! save L(k) = SQRT(V(k))
1514 CALL cp_cfm_to_fm(cfm_matrix_v_tmp, fm_matrix_l_kpoints(ikp, 1), fm_matrix_l_kpoints(ikp, 2))
1515
1516 ! get K = M^(-1)*L, where L is the Cholesky decomposition of V = L^T*L
1517 CALL parallel_gemm("N", "C", dimen_ri, dimen_ri, dimen_ri, cone, cfm_matrix_m_tmp, cfm_matrix_v_tmp, &
1518 czero, cfm_matrix_k_tmp)
1519
1520 ! move
1521 CALL cp_cfm_to_fm(cfm_matrix_k_tmp, fm_matrix_minv_l_kpoints(ikp, 1), fm_matrix_minv_l_kpoints(ikp, 2))
1522
1523 END DO
1524
1525 CALL cp_cfm_release(cfm_matrix_m_tmp)
1526 CALL cp_cfm_release(cfm_matrix_v_tmp)
1527 CALL cp_cfm_release(cfm_matrix_k_tmp)
1528 CALL cp_cfm_release(cfm_matrix_vtrunc_tmp)
1529
1530 CALL timestop(handle)
1531
1532 END SUBROUTINE inversion_of_m_and_mult_with_chol_dec_of_v
1533
1534! **************************************************************************************************
1535!> \brief ...
1536!> \param fm_matrix_Minv_Vtrunc_Minv ...
1537!> \param fm_matrix_Minv ...
1538!> \param qs_env ...
1539! **************************************************************************************************
1540 SUBROUTINE gamma_only_inversion_of_m_and_mult_with_chol_dec_of_vtrunc(fm_matrix_Minv_Vtrunc_Minv, &
1541 fm_matrix_Minv, qs_env)
1542
1543 TYPE(cp_fm_type), DIMENSION(:, :) :: fm_matrix_minv_vtrunc_minv, &
1544 fm_matrix_minv
1545 TYPE(qs_environment_type), POINTER :: qs_env
1546
1547 CHARACTER(LEN=*), PARAMETER :: &
1548 routinen = 'Gamma_only_inversion_of_M_and_mult_with_chol_dec_of_Vtrunc'
1549
1550 INTEGER :: dimen_ri, handle, ndep
1551 REAL(kind=dp) :: eps_eigval_s_gamma
1552 TYPE(cp_fm_type) :: fm_matrix_ri_metric_inv_work, fm_work
1553
1554 CALL timeset(routinen, handle)
1555
1556 CALL cp_fm_create(fm_work, fm_matrix_minv(1, 1)%matrix_struct)
1557 CALL cp_fm_set_all(fm_work, 0.0_dp)
1558
1559 CALL cp_fm_create(fm_matrix_ri_metric_inv_work, fm_matrix_minv(1, 1)%matrix_struct)
1560 CALL cp_fm_set_all(fm_matrix_ri_metric_inv_work, 0.0_dp)
1561
1562 CALL cp_fm_get_info(matrix=fm_matrix_minv(1, 1), nrow_global=dimen_ri)
1563
1564 eps_eigval_s_gamma = qs_env%mp2_env%ri_rpa_im_time%eps_eigval_S_Gamma
1565
1566 IF (eps_eigval_s_gamma > 1.0e-18) THEN
1567
1568 ! remove small eigenvalues
1569 CALL cp_fm_power(fm_matrix_minv(1, 1), fm_matrix_ri_metric_inv_work, -0.5_dp, &
1570 eps_eigval_s_gamma, ndep)
1571
1572 ELSE
1573
1574 CALL cholesky_decomp(fm_matrix_minv(1, 1), dimen_ri, do_inversion=.true.)
1575
1576 CALL invert_mat(fm_matrix_minv(1, 1))
1577
1578 END IF
1579
1580 CALL parallel_gemm('N', 'T', dimen_ri, dimen_ri, dimen_ri, 1.0_dp, fm_matrix_minv(1, 1), &
1581 fm_matrix_minv(1, 1), 0.0_dp, fm_matrix_ri_metric_inv_work)
1582
1583 CALL cp_fm_to_fm(fm_matrix_ri_metric_inv_work, fm_matrix_minv(1, 1))
1584
1585 CALL parallel_gemm('N', 'N', dimen_ri, dimen_ri, dimen_ri, 1.0_dp, fm_matrix_ri_metric_inv_work, &
1586 fm_matrix_minv_vtrunc_minv(1, 1), 0.0_dp, fm_work)
1587
1588 CALL parallel_gemm('N', 'N', dimen_ri, dimen_ri, dimen_ri, 1.0_dp, fm_work, &
1589 fm_matrix_ri_metric_inv_work, 0.0_dp, fm_matrix_minv_vtrunc_minv(1, 1))
1590
1591 CALL cp_fm_release(fm_work)
1592 CALL cp_fm_release(fm_matrix_ri_metric_inv_work)
1593
1594 CALL timestop(handle)
1595
1596 END SUBROUTINE gamma_only_inversion_of_m_and_mult_with_chol_dec_of_vtrunc
1597
1598! **************************************************************************************************
1599!> \brief ...
1600!> \param qs_env ...
1601!> \param trunc_coulomb ...
1602!> \param rel_cutoff_trunc_coulomb_ri_x ...
1603! **************************************************************************************************
1604 SUBROUTINE setup_trunc_coulomb_pot_for_exchange_self_energy(qs_env, trunc_coulomb, &
1605 rel_cutoff_trunc_coulomb_ri_x)
1606 TYPE(qs_environment_type), POINTER :: qs_env
1607 TYPE(libint_potential_type), OPTIONAL :: trunc_coulomb
1608 REAL(kind=dp), OPTIONAL :: rel_cutoff_trunc_coulomb_ri_x
1609
1610 CHARACTER(LEN=*), PARAMETER :: routinen = 'setup_trunc_coulomb_pot_for_exchange_self_energy'
1611
1612 INTEGER :: handle
1613 INTEGER, DIMENSION(3) :: periodic
1614 REAL(kind=dp) :: my_rel_cutoff_trunc_coulomb_ri_x, shortest_dist_cell_planes
1615 TYPE(cell_type), POINTER :: cell
1616
1617 CALL timeset(routinen, handle)
1618
1619 NULLIFY (cell)
1620 CALL get_qs_env(qs_env, cell=cell)
1621
1622 CALL get_cell(cell=cell, periodic=periodic)
1623
1624 shortest_dist_cell_planes = 1.0e4_dp
1625 IF (periodic(1) == 1) THEN
1626 IF (shortest_dist_cell_planes > plane_distance(1, 0, 0, cell)) THEN
1627 shortest_dist_cell_planes = plane_distance(1, 0, 0, cell)
1628 END IF
1629 END IF
1630 IF (periodic(2) == 1) THEN
1631 IF (shortest_dist_cell_planes > plane_distance(0, 1, 0, cell)) THEN
1632 shortest_dist_cell_planes = plane_distance(0, 1, 0, cell)
1633 END IF
1634 END IF
1635 IF (periodic(3) == 1) THEN
1636 IF (shortest_dist_cell_planes > plane_distance(0, 0, 1, cell)) THEN
1637 shortest_dist_cell_planes = plane_distance(0, 0, 1, cell)
1638 END IF
1639 END IF
1640
1641 IF (PRESENT(rel_cutoff_trunc_coulomb_ri_x)) THEN
1642 my_rel_cutoff_trunc_coulomb_ri_x = rel_cutoff_trunc_coulomb_ri_x
1643 ELSE
1644 my_rel_cutoff_trunc_coulomb_ri_x = qs_env%mp2_env%ri_rpa_im_time%rel_cutoff_trunc_coulomb_ri_x
1645 END IF
1646
1647 IF (PRESENT(trunc_coulomb)) THEN
1648 trunc_coulomb%potential_type = do_potential_truncated
1649 trunc_coulomb%cutoff_radius = shortest_dist_cell_planes*my_rel_cutoff_trunc_coulomb_ri_x
1650 trunc_coulomb%filename = "t_c_g.dat"
1651 ! dummy
1652 trunc_coulomb%omega = 0.0_dp
1653 END IF
1654
1655 CALL timestop(handle)
1656
1657 END SUBROUTINE setup_trunc_coulomb_pot_for_exchange_self_energy
1658
1659! **************************************************************************************************
1660!> \brief ...
1661!> \param fm_matrix_L ...
1662! **************************************************************************************************
1663 SUBROUTINE invert_mat(fm_matrix_L)
1664
1665 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_l
1666
1667 CHARACTER(LEN=*), PARAMETER :: routinen = 'invert_mat'
1668
1669 INTEGER :: handle, i_global, iib, j_global, jjb, &
1670 ncol_local, nrow_local
1671 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1672
1673 CALL timeset(routinen, handle)
1674
1675 CALL cp_fm_triangular_invert(matrix_a=fm_matrix_l, uplo_tr='U')
1676
1677 ! clean the lower part of the L^{-1} matrix (just to not have surprises afterwards)
1678 CALL cp_fm_get_info(matrix=fm_matrix_l, &
1679 nrow_local=nrow_local, &
1680 ncol_local=ncol_local, &
1681 row_indices=row_indices, &
1682 col_indices=col_indices)
1683 DO iib = 1, nrow_local
1684 i_global = row_indices(iib)
1685 DO jjb = 1, ncol_local
1686 j_global = col_indices(jjb)
1687 IF (j_global < i_global) fm_matrix_l%local_data(iib, jjb) = 0.0_dp
1688 END DO
1689 END DO
1690
1691 CALL timestop(handle)
1692
1693 END SUBROUTINE invert_mat
1694
1695! **************************************************************************************************
1696!> \brief ...
1697!> \param fm_matrix_L ...
1698!> \param blacs_env_L ...
1699!> \param dimen_RI ...
1700!> \param para_env_L ...
1701!> \param name ...
1702!> \param fm_matrix_L_extern ...
1703! **************************************************************************************************
1704 SUBROUTINE create_matrix_l(fm_matrix_L, blacs_env_L, dimen_RI, para_env_L, name, fm_matrix_L_extern)
1705 TYPE(cp_fm_type), INTENT(OUT) :: fm_matrix_l
1706 TYPE(cp_blacs_env_type), POINTER :: blacs_env_l
1707 INTEGER, INTENT(IN) :: dimen_ri
1708 TYPE(mp_para_env_type), POINTER :: para_env_l
1709 CHARACTER(LEN=*), INTENT(IN) :: name
1710 TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: fm_matrix_l_extern
1711
1712 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_matrix_L'
1713
1714 INTEGER :: handle
1715 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1716
1717 CALL timeset(routinen, handle)
1718
1719 ! create the full matrix L defined in the L group
1720 IF (PRESENT(fm_matrix_l_extern)) THEN
1721 CALL cp_fm_create(fm_matrix_l, fm_matrix_l_extern%matrix_struct, name=name)
1722 ELSE
1723 NULLIFY (fm_struct)
1724 CALL cp_fm_struct_create(fm_struct, context=blacs_env_l, nrow_global=dimen_ri, &
1725 ncol_global=dimen_ri, para_env=para_env_l)
1726
1727 CALL cp_fm_create(fm_matrix_l, fm_struct, name=name)
1728
1729 CALL cp_fm_struct_release(fm_struct)
1730 END IF
1731
1732 CALL cp_fm_set_all(matrix=fm_matrix_l, alpha=0.0_dp)
1733
1734 CALL timestop(handle)
1735
1736 END SUBROUTINE create_matrix_l
1737
1738! **************************************************************************************************
1739!> \brief ...
1740!> \param fm_matrix_L ...
1741!> \param my_group_L_start ...
1742!> \param my_group_L_end ...
1743!> \param my_group_L_size ...
1744!> \param my_Lrows ...
1745! **************************************************************************************************
1746 SUBROUTINE grep_lcols(fm_matrix_L, &
1747 my_group_L_start, my_group_L_end, my_group_L_size, my_Lrows)
1748 TYPE(cp_fm_type), INTENT(IN) :: fm_matrix_l
1749 INTEGER, INTENT(IN) :: my_group_l_start, my_group_l_end, &
1750 my_group_l_size
1751 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
1752 INTENT(OUT) :: my_lrows
1753
1754 CHARACTER(LEN=*), PARAMETER :: routinen = 'grep_Lcols'
1755
1756 INTEGER :: dimen_ri, handle, handle2, i_global, iib, j_global, jjb, max_row_col_local, &
1757 ncol_local, ncol_rec, nrow_local, nrow_rec, proc_receive_static, proc_send_static, &
1758 proc_shift
1759 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: local_col_row_info, rec_col_row_info
1760 INTEGER, DIMENSION(:), POINTER :: col_indices, col_indices_rec, &
1761 row_indices, row_indices_rec
1762 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: local_l, rec_l
1763 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
1764 POINTER :: local_l_internal
1765 TYPE(mp_para_env_type), POINTER :: para_env
1766
1767 CALL timeset(routinen, handle)
1768
1769 CALL cp_fm_get_info(matrix=fm_matrix_l, &
1770 nrow_local=nrow_local, &
1771 ncol_local=ncol_local, &
1772 row_indices=row_indices, &
1773 col_indices=col_indices, &
1774 nrow_global=dimen_ri, &
1775 local_data=local_l_internal, &
1776 para_env=para_env)
1777
1778 ALLOCATE (my_lrows(dimen_ri, my_group_l_size))
1779 my_lrows = 0.0_dp
1780
1781 ALLOCATE (local_l(nrow_local, ncol_local))
1782 local_l(:, :) = local_l_internal(1:nrow_local, 1:ncol_local)
1783
1784 max_row_col_local = max(nrow_local, ncol_local)
1785 CALL para_env%max(max_row_col_local)
1786
1787 ALLOCATE (local_col_row_info(0:max_row_col_local, 2))
1788 local_col_row_info = 0
1789 ! 0,1 nrows
1790 local_col_row_info(0, 1) = nrow_local
1791 local_col_row_info(1:nrow_local, 1) = row_indices(1:nrow_local)
1792 ! 0,2 ncols
1793 local_col_row_info(0, 2) = ncol_local
1794 local_col_row_info(1:ncol_local, 2) = col_indices(1:ncol_local)
1795
1796 ALLOCATE (rec_col_row_info(0:max_row_col_local, 2))
1797
1798 ! accumulate data on my_Lrows starting from myself
1799 DO jjb = 1, ncol_local
1800 j_global = col_indices(jjb)
1801 IF (j_global >= my_group_l_start .AND. j_global <= my_group_l_end) THEN
1802 DO iib = 1, nrow_local
1803 i_global = row_indices(iib)
1804 my_lrows(i_global, j_global - my_group_l_start + 1) = local_l(iib, jjb)
1805 END DO
1806 END IF
1807 END DO
1808
1809 proc_send_static = modulo(para_env%mepos + 1, para_env%num_pe)
1810 proc_receive_static = modulo(para_env%mepos - 1, para_env%num_pe)
1811
1812 CALL timeset(routinen//"_comm", handle2)
1813
1814 DO proc_shift = 1, para_env%num_pe - 1
1815 ! first exchange information on the local data
1816 rec_col_row_info = 0
1817 CALL para_env%sendrecv(local_col_row_info, proc_send_static, rec_col_row_info, proc_receive_static)
1818 nrow_rec = rec_col_row_info(0, 1)
1819 ncol_rec = rec_col_row_info(0, 2)
1820
1821 ALLOCATE (row_indices_rec(nrow_rec))
1822 row_indices_rec = rec_col_row_info(1:nrow_rec, 1)
1823
1824 ALLOCATE (col_indices_rec(ncol_rec))
1825 col_indices_rec = rec_col_row_info(1:ncol_rec, 2)
1826
1827 ALLOCATE (rec_l(nrow_rec, ncol_rec))
1828 rec_l = 0.0_dp
1829
1830 ! then send and receive the real data
1831 CALL para_env%sendrecv(local_l, proc_send_static, rec_l, proc_receive_static)
1832
1833 ! accumulate the received data on my_Lrows
1834 DO jjb = 1, ncol_rec
1835 j_global = col_indices_rec(jjb)
1836 IF (j_global >= my_group_l_start .AND. j_global <= my_group_l_end) THEN
1837 DO iib = 1, nrow_rec
1838 i_global = row_indices_rec(iib)
1839 my_lrows(i_global, j_global - my_group_l_start + 1) = rec_l(iib, jjb)
1840 END DO
1841 END IF
1842 END DO
1843
1844 local_col_row_info(:, :) = rec_col_row_info
1845 CALL move_alloc(rec_l, local_l)
1846
1847 DEALLOCATE (col_indices_rec)
1848 DEALLOCATE (row_indices_rec)
1849 END DO
1850 CALL timestop(handle2)
1851
1852 DEALLOCATE (local_col_row_info)
1853 DEALLOCATE (rec_col_row_info)
1854 DEALLOCATE (local_l)
1855
1856 CALL timestop(handle)
1857
1858 END SUBROUTINE grep_lcols
1859
1860END 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:117
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
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:282
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:355
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:159
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:765
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_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:611
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:208
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:1882
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:2193
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:896
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:208
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:657
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:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
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:1538
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:1016
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:535
cp_fm_types::cp_fm_indxg2p
integer function, public cp_fm_indxg2p(indxglob, nb, iproc, isrcproc, nprocs)
wrapper to scalapack function INDXG2P that computes the process coordinate which possesses the entry ...
Definition cp_fm_types.F:2466
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:167
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:1226
input_constants::do_eri_mme
integer, parameter, public do_eri_mme
Definition input_constants.F:1226
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:801
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:801
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:801
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:801
input_constants::do_eri_gpw
integer, parameter, public do_eri_gpw
Definition input_constants.F:1226
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:69
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:780
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:333
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:106
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:170
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::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:1474
mp2_ri_2c::setup_trunc_coulomb_pot_for_exchange_self_energy
subroutine, public setup_trunc_coulomb_pot_for_exchange_self_energy(qs_env, trunc_coulomb, rel_cutoff_trunc_coulomb_ri_x)
...
Definition mp2_ri_2c.F:1606
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, 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:162
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)
...
Definition mp2_ri_2c.F:554
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_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, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
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, 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_r3d_rs_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_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:451
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_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:567
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_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:330
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:3406
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:457
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:277
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:93
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:71
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:559
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:116
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:138
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:377
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
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