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mp2_ri_grad.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines to calculate gradients of RI-GPW-MP2 energy using pw
10!> \par History
11!> 10.2013 created [Mauro Del Ben]
12! **************************************************************************************************
13MODULE mp2_ri_grad
14 USE atomic_kind_types, ONLY: atomic_kind_type,&
15 get_atomic_kind_set
16 USE cell_types, ONLY: cell_type
17 USE cp_blacs_env, ONLY: cp_blacs_env_type
18 USE cp_control_types, ONLY: dft_control_type
19 USE cp_dbcsr_api, ONLY: &
20 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_multiply, dbcsr_p_type, dbcsr_release, &
21 dbcsr_set, dbcsr_transposed, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric
22 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
23 dbcsr_deallocate_matrix_set
24 USE cp_eri_mme_interface, ONLY: cp_eri_mme_param
25 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
26 cp_fm_struct_release,&
27 cp_fm_struct_type
28 USE cp_fm_types, ONLY: cp_fm_create,&
29 cp_fm_get_info,&
30 cp_fm_release,&
31 cp_fm_set_all,&
32 cp_fm_to_fm_submat,&
33 cp_fm_type
34 USE input_constants, ONLY: do_eri_gpw,&
35 do_eri_mme,&
36 ri_mp2_laplace,&
37 ri_mp2_method_gpw,&
38 ri_rpa_method_gpw
39 USE kinds, ONLY: dp
40 USE libint_2c_3c, ONLY: compare_potential_types
41 USE message_passing, ONLY: mp_para_env_release,&
42 mp_para_env_type,&
43 mp_request_null,&
44 mp_request_type,&
45 mp_waitall
46 USE mp2_eri, ONLY: mp2_eri_2c_integrate,&
47 mp2_eri_3c_integrate,&
48 mp2_eri_deallocate_forces,&
49 mp2_eri_force
50 USE mp2_eri_gpw, ONLY: cleanup_gpw,&
51 integrate_potential_forces_2c,&
52 integrate_potential_forces_3c_1c,&
53 integrate_potential_forces_3c_2c,&
54 prepare_gpw
55 USE mp2_types, ONLY: integ_mat_buffer_type,&
56 integ_mat_buffer_type_2d,&
57 mp2_type
58 USE parallel_gemm_api, ONLY: parallel_gemm
59 USE particle_types, ONLY: particle_type
60 USE pw_env_types, ONLY: pw_env_type
61 USE pw_poisson_types, ONLY: pw_poisson_type
62 USE pw_pool_types, ONLY: pw_pool_type
63 USE pw_types, ONLY: pw_c1d_gs_type,&
64 pw_r3d_rs_type
65 USE qs_environment_types, ONLY: get_qs_env,&
66 qs_environment_type
67 USE qs_force_types, ONLY: allocate_qs_force,&
68 qs_force_type,&
69 zero_qs_force
70 USE qs_kind_types, ONLY: qs_kind_type
71 USE qs_ks_types, ONLY: qs_ks_env_type
72 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
73 USE task_list_types, ONLY: task_list_type
74 USE util, ONLY: get_limit
75 USE virial_types, ONLY: virial_type
76#include "./base/base_uses.f90"
77
78 IMPLICIT NONE
79
80 PRIVATE
81
82 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_ri_grad'
83
84 PUBLIC :: calc_ri_mp2_nonsep
85
86CONTAINS
87
88! **************************************************************************************************
89!> \brief Calculate the non-separable part of the gradients and update the
90!> Lagrangian
91!> \param qs_env ...
92!> \param mp2_env ...
93!> \param para_env ...
94!> \param para_env_sub ...
95!> \param cell ...
96!> \param particle_set ...
97!> \param atomic_kind_set ...
98!> \param qs_kind_set ...
99!> \param mo_coeff ...
100!> \param nmo ...
101!> \param homo ...
102!> \param dimen_RI ...
103!> \param Eigenval ...
104!> \param my_group_L_start ...
105!> \param my_group_L_end ...
106!> \param my_group_L_size ...
107!> \param sab_orb_sub ...
108!> \param mat_munu ...
109!> \param blacs_env_sub ...
110!> \author Mauro Del Ben
111! **************************************************************************************************
112 SUBROUTINE calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, particle_set, &
113 atomic_kind_set, qs_kind_set, mo_coeff, nmo, homo, dimen_RI, Eigenval, &
114 my_group_L_start, my_group_L_end, my_group_L_size, sab_orb_sub, mat_munu, &
115 blacs_env_sub)
116 TYPE(qs_environment_type), POINTER :: qs_env
117 TYPE(mp2_type) :: mp2_env
118 TYPE(mp_para_env_type), POINTER :: para_env, para_env_sub
119 TYPE(cell_type), POINTER :: cell
120 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
121 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
122 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
123 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_coeff
124 INTEGER, INTENT(IN) :: nmo
125 INTEGER, DIMENSION(:), INTENT(IN) :: homo
126 INTEGER, INTENT(IN) :: dimen_ri
127 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: eigenval
128 INTEGER, INTENT(IN) :: my_group_l_start, my_group_l_end, &
129 my_group_l_size
130 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
131 POINTER :: sab_orb_sub
132 TYPE(dbcsr_p_type), INTENT(INOUT) :: mat_munu
133 TYPE(cp_blacs_env_type), POINTER :: blacs_env_sub
134
135 CHARACTER(LEN=*), PARAMETER :: routinen = 'calc_ri_mp2_nonsep'
136
137 INTEGER :: dimen, eri_method, handle, handle2, i, &
138 ikind, ispin, itmp(2), l_counter, lll, &
139 my_p_end, my_p_size, my_p_start, nspins
140 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of, natom_of_kind, &
141 virtual
142 LOGICAL :: alpha_beta, use_virial
143 REAL(kind=dp) :: cutoff_old, eps_filter, factor, &
144 factor_2c, relative_cutoff_old
145 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: e_cutoff_old
146 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: g_pq_local, g_pq_local_2
147 REAL(kind=dp), DIMENSION(3, 3) :: h_stress, pv_virial
148 REAL(kind=dp), DIMENSION(:, :), POINTER :: i_tmp2
149 TYPE(cp_eri_mme_param), POINTER :: eri_param
150 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
151 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: l1_mu_i, l2_nu_a
152 TYPE(dbcsr_p_type) :: matrix_p_munu
153 TYPE(dbcsr_p_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff_o, mo_coeff_v
154 TYPE(dbcsr_p_type), ALLOCATABLE, DIMENSION(:, :) :: g_p_ia
155 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_munu_local, matrix_p_munu_local
156 TYPE(dbcsr_type) :: matrix_p_munu_nosym
157 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: lag_mu_i_1, lag_nu_a_2, matrix_p_inu
158 TYPE(dft_control_type), POINTER :: dft_control
159 TYPE(mp2_eri_force), ALLOCATABLE, DIMENSION(:) :: force_2c, force_2c_ri, force_3c_aux, &
160 force_3c_orb_mu, force_3c_orb_nu
161 TYPE(pw_c1d_gs_type) :: dvg(3), pot_g, rho_g, rho_g_copy
162 TYPE(pw_env_type), POINTER :: pw_env_sub
163 TYPE(pw_poisson_type), POINTER :: poisson_env
164 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
165 TYPE(pw_r3d_rs_type) :: psi_l, rho_r
166 TYPE(qs_force_type), DIMENSION(:), POINTER :: force, mp2_force
167 TYPE(qs_ks_env_type), POINTER :: ks_env
168 TYPE(task_list_type), POINTER :: task_list_sub
169 TYPE(virial_type), POINTER :: virial
170
171 CALL timeset(routinen, handle)
172
173 eri_method = mp2_env%eri_method
174 eri_param => mp2_env%eri_mme_param
175
176 ! Find out whether we have a closed or open shell
177 nspins = SIZE(homo)
178 alpha_beta = (nspins == 2)
179
180 dimen = nmo
181 ALLOCATE (virtual(nspins))
182 virtual(:) = dimen - homo(:)
183 eps_filter = mp2_env%mp2_gpw%eps_filter
184 ALLOCATE (mo_coeff_o(nspins), mo_coeff_v(nspins), g_p_ia(nspins, my_group_l_size))
185 DO ispin = 1, nspins
186 mo_coeff_o(ispin)%matrix => mp2_env%ri_grad%mo_coeff_o(ispin)%matrix
187 mo_coeff_v(ispin)%matrix => mp2_env%ri_grad%mo_coeff_v(ispin)%matrix
188 DO lll = 1, my_group_l_size
189 g_p_ia(ispin, lll)%matrix => mp2_env%ri_grad%G_P_ia(lll, ispin)%matrix
190 END DO
191 END DO
192 DEALLOCATE (mp2_env%ri_grad%G_P_ia)
193
194 itmp = get_limit(dimen_ri, para_env_sub%num_pe, para_env_sub%mepos)
195 my_p_start = itmp(1)
196 my_p_end = itmp(2)
197 my_p_size = itmp(2) - itmp(1) + 1
198
199 ALLOCATE (g_pq_local(dimen_ri, my_group_l_size))
200 g_pq_local = 0.0_dp
201 g_pq_local(my_p_start:my_p_end, :) = mp2_env%ri_grad%Gamma_PQ
202 DEALLOCATE (mp2_env%ri_grad%Gamma_PQ)
203 g_pq_local(my_p_start:my_p_end, :) = g_pq_local(my_p_start:my_p_end, :)/real(nspins, dp)
204 CALL para_env_sub%sum(g_pq_local)
205 IF (.NOT. compare_potential_types(mp2_env%ri_metric, mp2_env%potential_parameter)) THEN
206 ALLOCATE (g_pq_local_2(dimen_ri, my_group_l_size))
207 g_pq_local_2 = 0.0_dp
208 g_pq_local_2(my_p_start:my_p_end, :) = mp2_env%ri_grad%Gamma_PQ_2
209 DEALLOCATE (mp2_env%ri_grad%Gamma_PQ_2)
210 g_pq_local_2(my_p_start:my_p_end, :) = g_pq_local_2(my_p_start:my_p_end, :)/real(nspins, dp)
211 CALL para_env_sub%sum(g_pq_local_2)
212 END IF
213
214 ! create matrix holding the back transformation (G_P_inu)
215 ALLOCATE (matrix_p_inu(nspins))
216 DO ispin = 1, nspins
217 CALL dbcsr_create(matrix_p_inu(ispin), template=mo_coeff_o(ispin)%matrix)
218 END DO
219
220 ! non symmetric matrix
221 CALL dbcsr_create(matrix_p_munu_nosym, template=mat_munu%matrix, &
222 matrix_type=dbcsr_type_no_symmetry)
223
224 ! create Lagrangian matrices in mixed AO/MO formalism
225 ALLOCATE (lag_mu_i_1(nspins))
226 DO ispin = 1, nspins
227 CALL dbcsr_create(lag_mu_i_1(ispin), template=mo_coeff_o(ispin)%matrix)
228 CALL dbcsr_set(lag_mu_i_1(ispin), 0.0_dp)
229 END DO
230
231 ALLOCATE (lag_nu_a_2(nspins))
232 DO ispin = 1, nspins
233 CALL dbcsr_create(lag_nu_a_2(ispin), template=mo_coeff_v(ispin)%matrix)
234 CALL dbcsr_set(lag_nu_a_2(ispin), 0.0_dp)
235 END DO
236
237 ! get forces
238 NULLIFY (force, virial)
239 CALL get_qs_env(qs_env=qs_env, force=force, virial=virial)
240
241 ! check if we want to calculate the virial
242 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
243
244 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, natom_of_kind=natom_of_kind)
245 NULLIFY (mp2_force)
246 CALL allocate_qs_force(mp2_force, natom_of_kind)
247 DEALLOCATE (natom_of_kind)
248 CALL zero_qs_force(mp2_force)
249 mp2_env%ri_grad%mp2_force => mp2_force
250
251 factor_2c = -4.0_dp
252 IF (mp2_env%method == ri_rpa_method_gpw) THEN
253 factor_2c = -1.0_dp
254 IF (alpha_beta) factor_2c = -2.0_dp
255 END IF
256
257 ! prepare integral derivatives with mme method
258 IF (eri_method .EQ. do_eri_mme) THEN
259 ALLOCATE (matrix_p_munu_local(my_group_l_size))
260 ALLOCATE (mat_munu_local(my_group_l_size))
261 l_counter = 0
262 DO lll = my_group_l_start, my_group_l_end
263 l_counter = l_counter + 1
264 ALLOCATE (mat_munu_local(l_counter)%matrix)
265 CALL dbcsr_create(mat_munu_local(l_counter)%matrix, template=mat_munu%matrix, &
266 matrix_type=dbcsr_type_symmetric)
267 CALL dbcsr_copy(mat_munu_local(l_counter)%matrix, mat_munu%matrix)
268 CALL dbcsr_set(mat_munu_local(l_counter)%matrix, 0.0_dp)
269
270 CALL g_p_transform_mo_to_ao(matrix_p_munu_local(l_counter)%matrix, matrix_p_munu_nosym, mat_munu%matrix, &
271 g_p_ia(:, l_counter), matrix_p_inu, &
272 mo_coeff_v, mo_coeff_o, eps_filter)
273 END DO
274
275 ALLOCATE (i_tmp2(dimen_ri, my_group_l_size))
276 i_tmp2(:, :) = 0.0_dp
277 CALL mp2_eri_2c_integrate(eri_param, mp2_env%potential_parameter, para_env_sub, qs_env, &
278 basis_type_a="RI_AUX", basis_type_b="RI_AUX", &
279 hab=i_tmp2, first_b=my_group_l_start, last_b=my_group_l_end, &
280 eri_method=eri_method, pab=g_pq_local, force_a=force_2c)
281 IF (.NOT. compare_potential_types(mp2_env%potential_parameter, mp2_env%ri_metric)) THEN
282 i_tmp2(:, :) = 0.0_dp
283 CALL mp2_eri_2c_integrate(eri_param, mp2_env%ri_metric, para_env_sub, qs_env, &
284 basis_type_a="RI_AUX", basis_type_b="RI_AUX", &
285 hab=i_tmp2, first_b=my_group_l_start, last_b=my_group_l_end, &
286 eri_method=eri_method, pab=g_pq_local_2, force_a=force_2c_ri)
287 END IF
288 DEALLOCATE (i_tmp2)
289
290 CALL mp2_eri_3c_integrate(eri_param, mp2_env%ri_metric, para_env_sub, qs_env, &
291 first_c=my_group_l_start, last_c=my_group_l_end, mat_ab=mat_munu_local, &
292 basis_type_a="ORB", basis_type_b="ORB", basis_type_c="RI_AUX", &
293 sab_nl=sab_orb_sub, eri_method=eri_method, &
294 pabc=matrix_p_munu_local, &
295 force_a=force_3c_orb_mu, force_b=force_3c_orb_nu, force_c=force_3c_aux)
296
297 l_counter = 0
298 DO lll = my_group_l_start, my_group_l_end
299 l_counter = l_counter + 1
300 DO ispin = 1, nspins
301 CALL dbcsr_multiply("N", "T", 1.0_dp, mo_coeff_v(ispin)%matrix, g_p_ia(ispin, l_counter)%matrix, &
302 0.0_dp, matrix_p_inu(ispin), filter_eps=eps_filter)
303 END DO
304
305 ! The matrices of G_P_ia are deallocated here
306 CALL update_lagrangian(mat_munu_local(l_counter)%matrix, matrix_p_inu, lag_mu_i_1, &
307 g_p_ia(:, l_counter), mo_coeff_o, lag_nu_a_2, &
308 eps_filter)
309 END DO
310
311 DO ikind = 1, SIZE(force)
312 mp2_force(ikind)%mp2_non_sep(:, :) = factor_2c*force_2c(ikind)%forces(:, :) + &
313 force_3c_orb_mu(ikind)%forces(:, :) + &
314 force_3c_orb_nu(ikind)%forces(:, :) + &
315 force_3c_aux(ikind)%forces(:, :)
316
317 IF (.NOT. compare_potential_types(mp2_env%potential_parameter, mp2_env%ri_metric)) THEN
318 mp2_force(ikind)%mp2_non_sep(:, :) = mp2_force(ikind)%mp2_non_sep(:, :) + factor_2c*force_2c_ri(ikind)%forces
319 END IF
320 END DO
321
322 CALL mp2_eri_deallocate_forces(force_2c)
323 IF (.NOT. compare_potential_types(mp2_env%potential_parameter, mp2_env%ri_metric)) THEN
324 CALL mp2_eri_deallocate_forces(force_2c_ri)
325 END IF
326 CALL mp2_eri_deallocate_forces(force_3c_aux)
327 CALL mp2_eri_deallocate_forces(force_3c_orb_mu)
328 CALL mp2_eri_deallocate_forces(force_3c_orb_nu)
329 CALL dbcsr_deallocate_matrix_set(matrix_p_munu_local)
330 CALL dbcsr_deallocate_matrix_set(mat_munu_local)
331
332 ELSEIF (eri_method == do_eri_gpw) THEN
333 CALL get_qs_env(qs_env, ks_env=ks_env)
334
335 CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of, atom_of_kind=atom_of_kind)
336
337 ! Supporting stuff for GPW
338 CALL prepare_gpw(qs_env, dft_control, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, &
339 auxbas_pw_pool, poisson_env, task_list_sub, rho_r, rho_g, pot_g, psi_l, sab_orb_sub)
340
341 ! in case virial is required we need auxiliary pw
342 ! for calculate the MP2-volume contribution to the virial
343 ! (hartree potential derivatives)
344 IF (use_virial) THEN
345 CALL auxbas_pw_pool%create_pw(rho_g_copy)
346 DO i = 1, 3
347 CALL auxbas_pw_pool%create_pw(dvg(i))
348 END DO
349 END IF
350
351 ! start main loop over auxiliary basis functions
352 CALL timeset(routinen//"_loop", handle2)
353
354 IF (use_virial) h_stress = 0.0_dp
355
356 l_counter = 0
357 DO lll = my_group_l_start, my_group_l_end
358 l_counter = l_counter + 1
359
360 CALL g_p_transform_mo_to_ao(matrix_p_munu%matrix, matrix_p_munu_nosym, mat_munu%matrix, &
361 g_p_ia(:, l_counter), matrix_p_inu, &
362 mo_coeff_v, mo_coeff_o, eps_filter)
363
364 CALL integrate_potential_forces_2c(rho_r, lll, rho_g, atomic_kind_set, &
365 qs_kind_set, particle_set, cell, pw_env_sub, poisson_env, &
366 pot_g, mp2_env%potential_parameter, use_virial, &
367 rho_g_copy, dvg, kind_of, atom_of_kind, g_pq_local(:, l_counter), &
368 mp2_force, h_stress, para_env_sub, dft_control, psi_l, factor_2c)
369
370 IF (.NOT. compare_potential_types(mp2_env%ri_metric, mp2_env%potential_parameter)) THEN
371
372 CALL integrate_potential_forces_2c(rho_r, lll, rho_g, atomic_kind_set, &
373 qs_kind_set, particle_set, cell, pw_env_sub, poisson_env, &
374 pot_g, mp2_env%ri_metric, use_virial, &
375 rho_g_copy, dvg, kind_of, atom_of_kind, g_pq_local_2(:, l_counter), &
376 mp2_force, h_stress, para_env_sub, dft_control, psi_l, factor_2c)
377 END IF
378
379 IF (use_virial) pv_virial = virial%pv_virial
380 CALL integrate_potential_forces_3c_1c(mat_munu, rho_r, matrix_p_munu, qs_env, pw_env_sub, &
381 task_list_sub)
382 IF (use_virial) THEN
383 h_stress = h_stress + (virial%pv_virial - pv_virial)
384 virial%pv_virial = pv_virial
385 END IF
386
387 ! The matrices of G_P_ia are deallocated here
388 CALL update_lagrangian(mat_munu%matrix, matrix_p_inu, lag_mu_i_1, &
389 g_p_ia(:, l_counter), mo_coeff_o, lag_nu_a_2, &
390 eps_filter)
391
392 CALL integrate_potential_forces_3c_2c(matrix_p_munu, rho_r, rho_g, task_list_sub, pw_env_sub, &
393 mp2_env%ri_metric, &
394 ks_env, poisson_env, pot_g, use_virial, rho_g_copy, dvg, &
395 h_stress, para_env_sub, kind_of, atom_of_kind, &
396 qs_kind_set, particle_set, cell, lll, mp2_force, dft_control)
397 END DO
398
399 CALL timestop(handle2)
400
401 DEALLOCATE (kind_of)
402 DEALLOCATE (atom_of_kind)
403
404 IF (use_virial) THEN
405 CALL auxbas_pw_pool%give_back_pw(rho_g_copy)
406 DO i = 1, 3
407 CALL auxbas_pw_pool%give_back_pw(dvg(i))
408 END DO
409 END IF
410
411 CALL cleanup_gpw(qs_env, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, &
412 task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_l)
413
414 CALL dbcsr_release(matrix_p_munu%matrix)
415 DEALLOCATE (matrix_p_munu%matrix)
416
417 END IF
418
419 IF (use_virial) mp2_env%ri_grad%mp2_virial = h_stress
420
421 DEALLOCATE (g_pq_local)
422 IF (.NOT. compare_potential_types(mp2_env%ri_metric, mp2_env%potential_parameter)) DEALLOCATE (g_pq_local_2)
423
424 CALL dbcsr_release(matrix_p_munu_nosym)
425
426 DO ispin = 1, nspins
427 CALL dbcsr_release(matrix_p_inu(ispin))
428 END DO
429 DEALLOCATE (matrix_p_inu, g_p_ia)
430
431 ! move the forces in the correct place
432 IF (eri_method .EQ. do_eri_gpw) THEN
433 DO ikind = 1, SIZE(mp2_force)
434 mp2_force(ikind)%mp2_non_sep(:, :) = force(ikind)%rho_elec(:, :)
435 force(ikind)%rho_elec(:, :) = 0.0_dp
436 END DO
437 END IF
438
439 ! Now we move from the local matrices to the global ones
440 ! defined over all MPI tasks
441 ! Start with moving from the DBCSR to FM for the lagrangians
442
443 ALLOCATE (l1_mu_i(nspins), l2_nu_a(nspins))
444 DO ispin = 1, nspins
445 ! Now we move from the local matrices to the global ones
446 ! defined over all MPI tasks
447 ! Start with moving from the DBCSR to FM for the lagrangians
448 NULLIFY (fm_struct_tmp)
449 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env_sub, context=blacs_env_sub, &
450 nrow_global=dimen, ncol_global=homo(ispin))
451 CALL cp_fm_create(l1_mu_i(ispin), fm_struct_tmp, name="Lag_mu_i")
452 CALL cp_fm_struct_release(fm_struct_tmp)
453 CALL cp_fm_set_all(l1_mu_i(ispin), 0.0_dp)
454 CALL copy_dbcsr_to_fm(matrix=lag_mu_i_1(ispin), fm=l1_mu_i(ispin))
455
456 ! release Lag_mu_i_1
457 CALL dbcsr_release(lag_mu_i_1(ispin))
458
459 NULLIFY (fm_struct_tmp)
460 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env_sub, context=blacs_env_sub, &
461 nrow_global=dimen, ncol_global=virtual(ispin))
462 CALL cp_fm_create(l2_nu_a(ispin), fm_struct_tmp, name="Lag_nu_a")
463 CALL cp_fm_struct_release(fm_struct_tmp)
464 CALL cp_fm_set_all(l2_nu_a(ispin), 0.0_dp)
465 CALL copy_dbcsr_to_fm(matrix=lag_nu_a_2(ispin), fm=l2_nu_a(ispin))
466
467 ! release Lag_nu_a_2
468 CALL dbcsr_release(lag_nu_a_2(ispin))
469 END DO
470 DEALLOCATE (lag_mu_i_1, lag_nu_a_2)
471
472 ! Set the factor to multiply P_ij (depends on the open or closed shell)
473 factor = 1.0_dp
474 IF (alpha_beta) factor = 0.50_dp
475
476 DO ispin = 1, nspins
477 CALL create_w_p(qs_env, mp2_env, mo_coeff(ispin), homo(ispin), virtual(ispin), dimen, para_env, &
478 para_env_sub, eigenval(:, ispin), l1_mu_i(ispin), l2_nu_a(ispin), &
479 factor, ispin)
480 END DO
481 DEALLOCATE (l1_mu_i, l2_nu_a)
482
483 CALL timestop(handle)
484
485 END SUBROUTINE calc_ri_mp2_nonsep
486
487! **************************************************************************************************
488!> \brief Transforms G_P_ia to G_P_munu
489!> \param G_P_munu The container for G_P_munu, will be allocated and created if not allocated on entry
490!> \param G_P_munu_nosym ...
491!> \param mat_munu ...
492!> \param G_P_ia ...
493!> \param G_P_inu ...
494!> \param mo_coeff_v ...
495!> \param mo_coeff_o ...
496!> \param eps_filter ...
497! **************************************************************************************************
498 SUBROUTINE g_p_transform_mo_to_ao(G_P_munu, G_P_munu_nosym, mat_munu, G_P_ia, G_P_inu, &
499 mo_coeff_v, mo_coeff_o, eps_filter)
500 TYPE(dbcsr_type), POINTER :: g_p_munu
501 TYPE(dbcsr_type), INTENT(INOUT) :: g_p_munu_nosym, mat_munu
502 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(IN) :: g_p_ia
503 TYPE(dbcsr_type), DIMENSION(:), INTENT(INOUT) :: g_p_inu
504 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(IN) :: mo_coeff_v, mo_coeff_o
505 REAL(kind=dp), INTENT(IN) :: eps_filter
506
507 CHARACTER(LEN=*), PARAMETER :: routinen = 'G_P_transform_MO_to_AO'
508
509 INTEGER :: handle
510
511 IF (.NOT. ASSOCIATED(g_p_munu)) THEN
512 ALLOCATE (g_p_munu)
513 CALL dbcsr_create(g_p_munu, template=mat_munu, &
514 matrix_type=dbcsr_type_symmetric)
515 END IF
516
517 CALL g_p_transform_alpha_beta(g_p_ia, g_p_inu, g_p_munu_nosym, mo_coeff_v, mo_coeff_o, eps_filter)
518
519 ! symmetrize
520 CALL timeset(routinen//"_symmetrize", handle)
521 CALL dbcsr_set(g_p_munu, 0.0_dp)
522 CALL dbcsr_transposed(g_p_munu, g_p_munu_nosym)
523 CALL dbcsr_add(g_p_munu, g_p_munu_nosym, &
524 alpha_scalar=2.0_dp, beta_scalar=2.0_dp)
525 ! this is a trick to avoid that integrate_v_rspace starts to cry
526 CALL dbcsr_copy(mat_munu, g_p_munu, keep_sparsity=.true.)
527 CALL dbcsr_copy(g_p_munu, mat_munu)
528
529 CALL timestop(handle)
530
531 END SUBROUTINE g_p_transform_mo_to_ao
532
533! **************************************************************************************************
534!> \brief ...
535!> \param G_P_ia ...
536!> \param G_P_inu ...
537!> \param G_P_munu ...
538!> \param mo_coeff_v ...
539!> \param mo_coeff_o ...
540!> \param eps_filter ...
541! **************************************************************************************************
542 SUBROUTINE g_p_transform_alpha_beta(G_P_ia, G_P_inu, G_P_munu, mo_coeff_v, mo_coeff_o, eps_filter)
543 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(IN) :: g_p_ia
544 TYPE(dbcsr_type), DIMENSION(:), INTENT(INOUT) :: g_p_inu
545 TYPE(dbcsr_type), INTENT(INOUT) :: g_p_munu
546 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(IN) :: mo_coeff_v, mo_coeff_o
547 REAL(kind=dp), INTENT(IN) :: eps_filter
548
549 CHARACTER(LEN=*), PARAMETER :: routinen = 'G_P_transform_alpha_beta'
550
551 INTEGER :: handle, ispin
552 REAL(kind=dp) :: factor
553
554 CALL timeset(routinen, handle)
555
556 factor = 1.0_dp/real(SIZE(g_p_ia), dp)
557
558 CALL dbcsr_set(g_p_munu, 0.0_dp)
559
560 DO ispin = 1, SIZE(g_p_ia)
561 ! first back-transformation a->nu
562 CALL dbcsr_multiply("N", "T", 1.0_dp, mo_coeff_v(ispin)%matrix, g_p_ia(ispin)%matrix, &
563 0.0_dp, g_p_inu(ispin), filter_eps=eps_filter)
564
565 ! second back-transformation i->mu
566 CALL dbcsr_multiply("N", "T", factor, g_p_inu(ispin), mo_coeff_o(ispin)%matrix, &
567 1.0_dp, g_p_munu, filter_eps=eps_filter)
568 END DO
569
570 CALL timestop(handle)
571
572 END SUBROUTINE g_p_transform_alpha_beta
573
574! **************************************************************************************************
575!> \brief ...
576!> \param mat_munu ...
577!> \param matrix_P_inu ...
578!> \param Lag_mu_i_1 ...
579!> \param G_P_ia ...
580!> \param mo_coeff_o ...
581!> \param Lag_nu_a_2 ...
582!> \param eps_filter ...
583! **************************************************************************************************
584 SUBROUTINE update_lagrangian(mat_munu, matrix_P_inu, Lag_mu_i_1, &
585 G_P_ia, mo_coeff_o, Lag_nu_a_2, &
586 eps_filter)
587 TYPE(dbcsr_type), INTENT(IN) :: mat_munu
588 TYPE(dbcsr_type), DIMENSION(:), INTENT(INOUT) :: matrix_p_inu, lag_mu_i_1
589 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: g_p_ia
590 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(IN) :: mo_coeff_o
591 TYPE(dbcsr_type), DIMENSION(:), INTENT(INOUT) :: lag_nu_a_2
592 REAL(kind=dp), INTENT(IN) :: eps_filter
593
594 CHARACTER(LEN=*), PARAMETER :: routinen = 'update_lagrangian'
595
596 INTEGER :: handle, ispin
597
598 ! update lagrangian
599 CALL timeset(routinen, handle)
600
601 DO ispin = 1, SIZE(g_p_ia)
602 ! first contract mat_munu with the half back transformed Gamma_i_nu
603 ! in order to update Lag_mu_i_1
604 CALL dbcsr_multiply("N", "N", 1.0_dp, mat_munu, matrix_p_inu(ispin), &
605 1.0_dp, lag_mu_i_1(ispin), filter_eps=eps_filter)
606
607 ! transform first index of mat_munu and store the result into matrix_P_inu
608 CALL dbcsr_set(matrix_p_inu(ispin), 0.0_dp)
609 CALL dbcsr_multiply("N", "N", 1.0_dp, mat_munu, mo_coeff_o(ispin)%matrix, &
610 0.0_dp, matrix_p_inu(ispin), filter_eps=eps_filter)
611
612 ! contract the transformend matrix_P_inu with the untransformend Gamma_i_a
613 ! in order to update Lag_nu_a_2
614 CALL dbcsr_multiply("N", "N", -1.0_dp, matrix_p_inu(ispin), g_p_ia(ispin)%matrix, &
615 1.0_dp, lag_nu_a_2(ispin), filter_eps=eps_filter)
616
617 ! release the actual gamma_P_ia
618 CALL dbcsr_release(g_p_ia(ispin)%matrix)
619 DEALLOCATE (g_p_ia(ispin)%matrix)
620 END DO
621
622 CALL timestop(handle)
623
624 END SUBROUTINE update_lagrangian
625
626! **************************************************************************************************
627!> \brief ...
628!> \param qs_env ...
629!> \param mp2_env ...
630!> \param mo_coeff ...
631!> \param homo ...
632!> \param virtual ...
633!> \param dimen ...
634!> \param para_env ...
635!> \param para_env_sub ...
636!> \param Eigenval ...
637!> \param L1_mu_i ...
638!> \param L2_nu_a ...
639!> \param factor ...
640!> \param kspin ...
641! **************************************************************************************************
642 SUBROUTINE create_w_p(qs_env, mp2_env, mo_coeff, homo, virtual, dimen, para_env, para_env_sub, &
643 Eigenval, L1_mu_i, L2_nu_a, factor, kspin)
644 TYPE(qs_environment_type), POINTER :: qs_env
645 TYPE(mp2_type) :: mp2_env
646 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
647 INTEGER, INTENT(IN) :: homo, virtual, dimen
648 TYPE(mp_para_env_type), POINTER :: para_env, para_env_sub
649 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: eigenval
650 TYPE(cp_fm_type), INTENT(INOUT) :: l1_mu_i, l2_nu_a
651 REAL(kind=dp), INTENT(IN) :: factor
652 INTEGER, INTENT(IN) :: kspin
653
654 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_W_P'
655
656 INTEGER :: color_exchange, dummy_proc, handle, handle2, handle3, i_global, i_local, iib, &
657 iii, iproc, itmp(2), j_global, j_local, jjb, max_col_size, max_row_size, &
658 my_b_virtual_end, my_b_virtual_start, mypcol, myprow, ncol_local, ncol_local_1i, &
659 ncol_local_2a, npcol, nprow, nrow_local, nrow_local_1i, nrow_local_2a, number_of_rec, &
660 number_of_send, proc_receive, proc_receive_static, proc_send, proc_send_ex, &
661 proc_send_static, proc_send_sub, proc_shift, rec_col_size, rec_counter, rec_row_size, &
662 send_col_size, send_counter, send_pcol, send_prow, send_row_size, size_rec_buffer, &
663 size_send_buffer
664 INTEGER, ALLOCATABLE, DIMENSION(:) :: iii_vet, map_rec_size, map_send_size, &
665 pos_info, pos_info_ex, proc_2_send_pos
666 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: grid_2_mepos, mepos_2_grid, my_col_indeces_info_1i, &
667 my_col_indeces_info_2a, my_row_indeces_info_1i, my_row_indeces_info_2a, sizes, sizes_1i, &
668 sizes_2a
669 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: col_indeces_info_1i, &
670 col_indeces_info_2a, &
671 row_indeces_info_1i, &
672 row_indeces_info_2a
673 INTEGER, DIMENSION(:), POINTER :: col_indices, col_indices_1i, &
674 col_indices_2a, row_indices, &
675 row_indices_1i, row_indices_2a
676 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: ab_rec, ab_send, mat_rec, mat_send
677 TYPE(cp_blacs_env_type), POINTER :: blacs_env
678 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
679 TYPE(cp_fm_type) :: fm_p_ij, l_mu_q
680 TYPE(integ_mat_buffer_type), ALLOCATABLE, &
681 DIMENSION(:) :: buffer_rec, buffer_send
682 TYPE(integ_mat_buffer_type_2d), ALLOCATABLE, &
683 DIMENSION(:) :: buffer_cyclic
684 TYPE(mp_para_env_type), POINTER :: para_env_exchange
685 TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:) :: req_send
686
687 CALL timeset(routinen, handle)
688
689 ! create the globally distributed mixed lagrangian
690 NULLIFY (blacs_env)
691 CALL get_qs_env(qs_env, blacs_env=blacs_env)
692
693 NULLIFY (fm_struct_tmp)
694 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
695 nrow_global=dimen, ncol_global=dimen)
696 CALL cp_fm_create(l_mu_q, fm_struct_tmp, name="Lag_mu_q")
697 CALL cp_fm_struct_release(fm_struct_tmp)
698 CALL cp_fm_set_all(l_mu_q, 0.0_dp)
699
700 ! create all information array
701 ALLOCATE (pos_info(0:para_env%num_pe - 1))
702 CALL para_env%allgather(para_env_sub%mepos, pos_info)
703
704 ! get matrix information for the global
705 CALL cp_fm_get_info(matrix=l_mu_q, &
706 nrow_local=nrow_local, &
707 ncol_local=ncol_local, &
708 row_indices=row_indices, &
709 col_indices=col_indices)
710 myprow = l_mu_q%matrix_struct%context%mepos(1)
711 mypcol = l_mu_q%matrix_struct%context%mepos(2)
712 nprow = l_mu_q%matrix_struct%context%num_pe(1)
713 npcol = l_mu_q%matrix_struct%context%num_pe(2)
714
715 ALLOCATE (grid_2_mepos(0:nprow - 1, 0:npcol - 1))
716 grid_2_mepos = 0
717 grid_2_mepos(myprow, mypcol) = para_env%mepos
718 CALL para_env%sum(grid_2_mepos)
719
720 ! get matrix information for L1_mu_i
721 CALL cp_fm_get_info(matrix=l1_mu_i, &
722 nrow_local=nrow_local_1i, &
723 ncol_local=ncol_local_1i, &
724 row_indices=row_indices_1i, &
725 col_indices=col_indices_1i)
726
727 ALLOCATE (sizes_1i(2, 0:para_env_sub%num_pe - 1))
728 CALL para_env_sub%allgather([nrow_local_1i, ncol_local_1i], sizes_1i)
729
730 ! get matrix information for L2_nu_a
731 CALL cp_fm_get_info(matrix=l2_nu_a, &
732 nrow_local=nrow_local_2a, &
733 ncol_local=ncol_local_2a, &
734 row_indices=row_indices_2a, &
735 col_indices=col_indices_2a)
736
737 ALLOCATE (sizes_2a(2, 0:para_env_sub%num_pe - 1))
738 CALL para_env_sub%allgather([nrow_local_2a, ncol_local_2a], sizes_2a)
739
740 ! Here we perform a ring communication scheme taking into account
741 ! for the sub-group distribution of the source matrices.
742 ! as a first step we need to redistribute the data within
743 ! the subgroup.
744 ! In order to do so we have to allocate the structure
745 ! that will hold the local data involved in communication, this
746 ! structure will be the same for processes in different subgroups
747 ! sharing the same position in the subgroup.
748 ! -1) create the exchange para_env
749 color_exchange = para_env_sub%mepos
750 ALLOCATE (para_env_exchange)
751 CALL para_env_exchange%from_split(para_env, color_exchange)
752 ALLOCATE (pos_info_ex(0:para_env%num_pe - 1))
753 CALL para_env%allgather(para_env_exchange%mepos, pos_info_ex)
754 ALLOCATE (sizes(2, 0:para_env_exchange%num_pe - 1))
755 CALL para_env_exchange%allgather([nrow_local, ncol_local], sizes)
756
757 ! 0) store some info about indeces of the fm matrices (subgroup)
758 CALL timeset(routinen//"_inx", handle2)
759 ! matrix L1_mu_i
760 max_row_size = maxval(sizes_1i(1, :))
761 max_col_size = maxval(sizes_1i(2, :))
762 ALLOCATE (row_indeces_info_1i(2, max_row_size, 0:para_env_sub%num_pe - 1))
763 ALLOCATE (col_indeces_info_1i(2, max_col_size, 0:para_env_sub%num_pe - 1))
764 ALLOCATE (my_row_indeces_info_1i(2, max_row_size))
765 ALLOCATE (my_col_indeces_info_1i(2, max_col_size))
766 row_indeces_info_1i = 0
767 col_indeces_info_1i = 0
768 dummy_proc = 0
769 ! row
770 DO iib = 1, nrow_local_1i
771 i_global = row_indices_1i(iib)
772 send_prow = l_mu_q%matrix_struct%g2p_row(i_global)
773 i_local = l_mu_q%matrix_struct%g2l_row(i_global)
774 my_row_indeces_info_1i(1, iib) = send_prow
775 my_row_indeces_info_1i(2, iib) = i_local
776 END DO
777 ! col
778 DO jjb = 1, ncol_local_1i
779 j_global = col_indices_1i(jjb)
780 send_pcol = l_mu_q%matrix_struct%g2p_col(j_global)
781 j_local = l_mu_q%matrix_struct%g2l_col(j_global)
782 my_col_indeces_info_1i(1, jjb) = send_pcol
783 my_col_indeces_info_1i(2, jjb) = j_local
784 END DO
785 CALL para_env_sub%allgather(my_row_indeces_info_1i, row_indeces_info_1i)
786 CALL para_env_sub%allgather(my_col_indeces_info_1i, col_indeces_info_1i)
787 DEALLOCATE (my_row_indeces_info_1i, my_col_indeces_info_1i)
788
789 ! matrix L2_nu_a
790 max_row_size = maxval(sizes_2a(1, :))
791 max_col_size = maxval(sizes_2a(2, :))
792 ALLOCATE (row_indeces_info_2a(2, max_row_size, 0:para_env_sub%num_pe - 1))
793 ALLOCATE (col_indeces_info_2a(2, max_col_size, 0:para_env_sub%num_pe - 1))
794 ALLOCATE (my_row_indeces_info_2a(2, max_row_size))
795 ALLOCATE (my_col_indeces_info_2a(2, max_col_size))
796 row_indeces_info_2a = 0
797 col_indeces_info_2a = 0
798 ! row
799 DO iib = 1, nrow_local_2a
800 i_global = row_indices_2a(iib)
801 send_prow = l_mu_q%matrix_struct%g2p_row(i_global)
802 i_local = l_mu_q%matrix_struct%g2l_row(i_global)
803 my_row_indeces_info_2a(1, iib) = send_prow
804 my_row_indeces_info_2a(2, iib) = i_local
805 END DO
806 ! col
807 DO jjb = 1, ncol_local_2a
808 j_global = col_indices_2a(jjb) + homo
809 send_pcol = l_mu_q%matrix_struct%g2p_col(j_global)
810 j_local = l_mu_q%matrix_struct%g2l_col(j_global)
811 my_col_indeces_info_2a(1, jjb) = send_pcol
812 my_col_indeces_info_2a(2, jjb) = j_local
813 END DO
814 CALL para_env_sub%allgather(my_row_indeces_info_2a, row_indeces_info_2a)
815 CALL para_env_sub%allgather(my_col_indeces_info_2a, col_indeces_info_2a)
816 DEALLOCATE (my_row_indeces_info_2a, my_col_indeces_info_2a)
817 CALL timestop(handle2)
818
819 ! 1) define the map for sending data in the subgroup starting with L1_mu_i
820 CALL timeset(routinen//"_subinfo", handle2)
821 ALLOCATE (map_send_size(0:para_env_sub%num_pe - 1))
822 map_send_size = 0
823 DO jjb = 1, ncol_local_1i
824 send_pcol = col_indeces_info_1i(1, jjb, para_env_sub%mepos)
825 DO iib = 1, nrow_local_1i
826 send_prow = row_indeces_info_1i(1, iib, para_env_sub%mepos)
827 proc_send = grid_2_mepos(send_prow, send_pcol)
828 proc_send_sub = pos_info(proc_send)
829 map_send_size(proc_send_sub) = map_send_size(proc_send_sub) + 1
830 END DO
831 END DO
832 ! and the same for L2_nu_a
833 DO jjb = 1, ncol_local_2a
834 send_pcol = col_indeces_info_2a(1, jjb, para_env_sub%mepos)
835 DO iib = 1, nrow_local_2a
836 send_prow = row_indeces_info_2a(1, iib, para_env_sub%mepos)
837 proc_send = grid_2_mepos(send_prow, send_pcol)
838 proc_send_sub = pos_info(proc_send)
839 map_send_size(proc_send_sub) = map_send_size(proc_send_sub) + 1
840 END DO
841 END DO
842 ! and exchange data in order to create map_rec_size
843 ALLOCATE (map_rec_size(0:para_env_sub%num_pe - 1))
844 map_rec_size = 0
845 CALL para_env_sub%alltoall(map_send_size, map_rec_size, 1)
846 CALL timestop(handle2)
847
848 ! 2) reorder data in sending buffer
849 CALL timeset(routinen//"_sub_Bsend", handle2)
850 ! count the number of messages (include myself)
851 number_of_send = 0
852 DO proc_shift = 0, para_env_sub%num_pe - 1
853 proc_send = modulo(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
854 IF (map_send_size(proc_send) > 0) THEN
855 number_of_send = number_of_send + 1
856 END IF
857 END DO
858 ! allocate the structure that will hold the messages to be sent
859 ALLOCATE (buffer_send(number_of_send))
860 send_counter = 0
861 ALLOCATE (proc_2_send_pos(0:para_env_sub%num_pe - 1))
862 proc_2_send_pos = 0
863 DO proc_shift = 0, para_env_sub%num_pe - 1
864 proc_send = modulo(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
865 size_send_buffer = map_send_size(proc_send)
866 IF (map_send_size(proc_send) > 0) THEN
867 send_counter = send_counter + 1
868 ! allocate the sending buffer (msg)
869 ALLOCATE (buffer_send(send_counter)%msg(size_send_buffer))
870 buffer_send(send_counter)%msg = 0.0_dp
871 buffer_send(send_counter)%proc = proc_send
872 proc_2_send_pos(proc_send) = send_counter
873 END IF
874 END DO
875 ! loop over the locally held data and fill the buffer_send
876 ! for doing that we need an array that keep track if the
877 ! sequential increase of the index for each message
878 ALLOCATE (iii_vet(number_of_send))
879 iii_vet = 0
880 DO jjb = 1, ncol_local_1i
881 send_pcol = col_indeces_info_1i(1, jjb, para_env_sub%mepos)
882 DO iib = 1, nrow_local_1i
883 send_prow = row_indeces_info_1i(1, iib, para_env_sub%mepos)
884 proc_send = grid_2_mepos(send_prow, send_pcol)
885 proc_send_sub = pos_info(proc_send)
886 send_counter = proc_2_send_pos(proc_send_sub)
887 iii_vet(send_counter) = iii_vet(send_counter) + 1
888 iii = iii_vet(send_counter)
889 buffer_send(send_counter)%msg(iii) = l1_mu_i%local_data(iib, jjb)
890 END DO
891 END DO
892 ! release the local data of L1_mu_i
893 DEALLOCATE (l1_mu_i%local_data)
894 ! and the same for L2_nu_a
895 DO jjb = 1, ncol_local_2a
896 send_pcol = col_indeces_info_2a(1, jjb, para_env_sub%mepos)
897 DO iib = 1, nrow_local_2a
898 send_prow = row_indeces_info_2a(1, iib, para_env_sub%mepos)
899 proc_send = grid_2_mepos(send_prow, send_pcol)
900 proc_send_sub = pos_info(proc_send)
901 send_counter = proc_2_send_pos(proc_send_sub)
902 iii_vet(send_counter) = iii_vet(send_counter) + 1
903 iii = iii_vet(send_counter)
904 buffer_send(send_counter)%msg(iii) = l2_nu_a%local_data(iib, jjb)
905 END DO
906 END DO
907 DEALLOCATE (l2_nu_a%local_data)
908 DEALLOCATE (proc_2_send_pos)
909 DEALLOCATE (iii_vet)
910 CALL timestop(handle2)
911
912 ! 3) create the buffer for receive, post the message with irecv
913 ! and send the messages non-blocking
914 CALL timeset(routinen//"_sub_isendrecv", handle2)
915 ! count the number of messages to be received
916 number_of_rec = 0
917 DO proc_shift = 0, para_env_sub%num_pe - 1
918 proc_receive = modulo(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
919 IF (map_rec_size(proc_receive) > 0) THEN
920 number_of_rec = number_of_rec + 1
921 END IF
922 END DO
923 ALLOCATE (buffer_rec(number_of_rec))
924 rec_counter = 0
925 DO proc_shift = 0, para_env_sub%num_pe - 1
926 proc_receive = modulo(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
927 size_rec_buffer = map_rec_size(proc_receive)
928 IF (map_rec_size(proc_receive) > 0) THEN
929 rec_counter = rec_counter + 1
930 ! prepare the buffer for receive
931 ALLOCATE (buffer_rec(rec_counter)%msg(size_rec_buffer))
932 buffer_rec(rec_counter)%msg = 0.0_dp
933 buffer_rec(rec_counter)%proc = proc_receive
934 ! post the message to be received (not need to send to myself)
935 IF (proc_receive /= para_env_sub%mepos) THEN
936 CALL para_env_sub%irecv(buffer_rec(rec_counter)%msg, proc_receive, &
937 buffer_rec(rec_counter)%msg_req)
938 END IF
939 END IF
940 END DO
941 ! send messages
942 ALLOCATE (req_send(number_of_send))
943 req_send = mp_request_null
944 send_counter = 0
945 DO proc_shift = 0, para_env_sub%num_pe - 1
946 proc_send = modulo(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
947 IF (map_send_size(proc_send) > 0) THEN
948 send_counter = send_counter + 1
949 IF (proc_send == para_env_sub%mepos) THEN
950 buffer_rec(send_counter)%msg(:) = buffer_send(send_counter)%msg
951 ELSE
952 CALL para_env_sub%isend(buffer_send(send_counter)%msg, proc_send, &
953 buffer_send(send_counter)%msg_req)
954 req_send(send_counter) = buffer_send(send_counter)%msg_req
955 END IF
956 END IF
957 END DO
958 DEALLOCATE (map_send_size)
959 CALL timestop(handle2)
960
961 ! 4) (if memory is a problem we should move this part after point 5)
962 ! Here we create the new buffer for cyclic(ring) communication and
963 ! we fill it with the data received from the other member of the
964 ! subgroup
965 CALL timeset(routinen//"_Bcyclic", handle2)
966 ! first allocata new structure
967 ALLOCATE (buffer_cyclic(0:para_env_exchange%num_pe - 1))
968 DO iproc = 0, para_env_exchange%num_pe - 1
969 rec_row_size = sizes(1, iproc)
970 rec_col_size = sizes(2, iproc)
971 ALLOCATE (buffer_cyclic(iproc)%msg(rec_row_size, rec_col_size))
972 buffer_cyclic(iproc)%msg = 0.0_dp
973 END DO
974 ! now collect data from other member of the subgroup and fill
975 ! buffer_cyclic
976 rec_counter = 0
977 DO proc_shift = 0, para_env_sub%num_pe - 1
978 proc_receive = modulo(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
979 size_rec_buffer = map_rec_size(proc_receive)
980 IF (map_rec_size(proc_receive) > 0) THEN
981 rec_counter = rec_counter + 1
982
983 ! wait for the message
984 IF (proc_receive /= para_env_sub%mepos) CALL buffer_rec(rec_counter)%msg_req%wait()
985
986 CALL timeset(routinen//"_fill", handle3)
987 iii = 0
988 DO jjb = 1, sizes_1i(2, proc_receive)
989 send_pcol = col_indeces_info_1i(1, jjb, proc_receive)
990 j_local = col_indeces_info_1i(2, jjb, proc_receive)
991 DO iib = 1, sizes_1i(1, proc_receive)
992 send_prow = row_indeces_info_1i(1, iib, proc_receive)
993 proc_send = grid_2_mepos(send_prow, send_pcol)
994 proc_send_sub = pos_info(proc_send)
995 IF (proc_send_sub /= para_env_sub%mepos) cycle
996 iii = iii + 1
997 i_local = row_indeces_info_1i(2, iib, proc_receive)
998 proc_send_ex = pos_info_ex(proc_send)
999 buffer_cyclic(proc_send_ex)%msg(i_local, j_local) = buffer_rec(rec_counter)%msg(iii)
1000 END DO
1001 END DO
1002 ! and the same for L2_nu_a
1003 DO jjb = 1, sizes_2a(2, proc_receive)
1004 send_pcol = col_indeces_info_2a(1, jjb, proc_receive)
1005 j_local = col_indeces_info_2a(2, jjb, proc_receive)
1006 DO iib = 1, sizes_2a(1, proc_receive)
1007 send_prow = row_indeces_info_2a(1, iib, proc_receive)
1008 proc_send = grid_2_mepos(send_prow, send_pcol)
1009 proc_send_sub = pos_info(proc_send)
1010 IF (proc_send_sub /= para_env_sub%mepos) cycle
1011 iii = iii + 1
1012 i_local = row_indeces_info_2a(2, iib, proc_receive)
1013 proc_send_ex = pos_info_ex(proc_send)
1014 buffer_cyclic(proc_send_ex)%msg(i_local, j_local) = buffer_rec(rec_counter)%msg(iii)
1015 END DO
1016 END DO
1017 CALL timestop(handle3)
1018
1019 ! deallocate the received message
1020 DEALLOCATE (buffer_rec(rec_counter)%msg)
1021 END IF
1022 END DO
1023 DEALLOCATE (row_indeces_info_1i)
1024 DEALLOCATE (col_indeces_info_1i)
1025 DEALLOCATE (row_indeces_info_2a)
1026 DEALLOCATE (col_indeces_info_2a)
1027 DEALLOCATE (buffer_rec)
1028 DEALLOCATE (map_rec_size)
1029 CALL timestop(handle2)
1030
1031 ! 5) Wait for all messeges to be sent in the subgroup
1032 CALL timeset(routinen//"_sub_waitall", handle2)
1033 CALL mp_waitall(req_send(:))
1034 DO send_counter = 1, number_of_send
1035 DEALLOCATE (buffer_send(send_counter)%msg)
1036 END DO
1037 DEALLOCATE (buffer_send)
1038 DEALLOCATE (req_send)
1039 CALL timestop(handle2)
1040
1041 ! 6) Start with ring communication
1042 CALL timeset(routinen//"_ring", handle2)
1043 proc_send_static = modulo(para_env_exchange%mepos + 1, para_env_exchange%num_pe)
1044 proc_receive_static = modulo(para_env_exchange%mepos - 1, para_env_exchange%num_pe)
1045 max_row_size = maxval(sizes(1, :))
1046 max_col_size = maxval(sizes(2, :))
1047 ALLOCATE (mat_send(max_row_size, max_col_size))
1048 ALLOCATE (mat_rec(max_row_size, max_col_size))
1049 mat_send = 0.0_dp
1050 mat_send(1:nrow_local, 1:ncol_local) = buffer_cyclic(para_env_exchange%mepos)%msg(:, :)
1051 DEALLOCATE (buffer_cyclic(para_env_exchange%mepos)%msg)
1052 DO proc_shift = 1, para_env_exchange%num_pe - 1
1053 proc_receive = modulo(para_env_exchange%mepos - proc_shift, para_env_exchange%num_pe)
1054
1055 rec_row_size = sizes(1, proc_receive)
1056 rec_col_size = sizes(2, proc_receive)
1057
1058 mat_rec = 0.0_dp
1059 CALL para_env_exchange%sendrecv(mat_send, proc_send_static, &
1060 mat_rec, proc_receive_static)
1061
1062 mat_send = 0.0_dp
1063 mat_send(1:rec_row_size, 1:rec_col_size) = mat_rec(1:rec_row_size, 1:rec_col_size) + &
1064 buffer_cyclic(proc_receive)%msg(:, :)
1065
1066 DEALLOCATE (buffer_cyclic(proc_receive)%msg)
1067 END DO
1068 ! and finally
1069 CALL para_env_exchange%sendrecv(mat_send, proc_send_static, &
1070 mat_rec, proc_receive_static)
1071 l_mu_q%local_data(1:nrow_local, 1:ncol_local) = mat_rec(1:nrow_local, 1:ncol_local)
1072 DEALLOCATE (buffer_cyclic)
1073 DEALLOCATE (mat_send)
1074 DEALLOCATE (mat_rec)
1075 CALL timestop(handle2)
1076
1077 ! release para_env_exchange
1078 CALL mp_para_env_release(para_env_exchange)
1079
1080 CALL cp_fm_release(l1_mu_i)
1081 CALL cp_fm_release(l2_nu_a)
1082 DEALLOCATE (pos_info_ex)
1083 DEALLOCATE (grid_2_mepos)
1084 DEALLOCATE (sizes)
1085 DEALLOCATE (sizes_1i)
1086 DEALLOCATE (sizes_2a)
1087
1088 ! update the P_ij block of P_MP2 with the
1089 ! non-singular ij pairs
1090 CALL timeset(routinen//"_Pij", handle2)
1091 NULLIFY (fm_struct_tmp)
1092 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
1093 nrow_global=homo, ncol_global=homo)
1094 CALL cp_fm_create(fm_p_ij, fm_struct_tmp, name="fm_P_ij")
1095 CALL cp_fm_struct_release(fm_struct_tmp)
1096 CALL cp_fm_set_all(fm_p_ij, 0.0_dp)
1097
1098 ! we have it, update P_ij local
1099 CALL cp_fm_get_info(matrix=fm_p_ij, &
1100 nrow_local=nrow_local, &
1101 ncol_local=ncol_local, &
1102 row_indices=row_indices, &
1103 col_indices=col_indices)
1104
1105 IF (.NOT. mp2_env%method == ri_rpa_method_gpw) THEN
1106 CALL parallel_gemm('T', 'N', homo, homo, dimen, 1.0_dp, &
1107 mo_coeff, l_mu_q, 0.0_dp, fm_p_ij, &
1108 a_first_col=1, &
1109 a_first_row=1, &
1110 b_first_col=1, &
1111 b_first_row=1, &
1112 c_first_col=1, &
1113 c_first_row=1)
1114 CALL parallel_gemm('T', 'N', homo, homo, dimen, -2.0_dp, &
1115 l_mu_q, mo_coeff, 2.0_dp, fm_p_ij, &
1116 a_first_col=1, &
1117 a_first_row=1, &
1118 b_first_col=1, &
1119 b_first_row=1, &
1120 c_first_col=1, &
1121 c_first_row=1)
1122
1123 DO jjb = 1, ncol_local
1124 j_global = col_indices(jjb)
1125 DO iib = 1, nrow_local
1126 i_global = row_indices(iib)
1127 ! diagonal elements and nearly degenerate ij pairs already updated
1128 IF (abs(eigenval(j_global) - eigenval(i_global)) < mp2_env%ri_grad%eps_canonical) THEN
1129 fm_p_ij%local_data(iib, jjb) = mp2_env%ri_grad%P_ij(kspin)%array(i_global, j_global)
1130 ELSE
1131 fm_p_ij%local_data(iib, jjb) = &
1132 factor*fm_p_ij%local_data(iib, jjb)/(eigenval(j_global) - eigenval(i_global))
1133 END IF
1134 END DO
1135 END DO
1136 ELSE
1137 DO jjb = 1, ncol_local
1138 j_global = col_indices(jjb)
1139 DO iib = 1, nrow_local
1140 i_global = row_indices(iib)
1141 fm_p_ij%local_data(iib, jjb) = mp2_env%ri_grad%P_ij(kspin)%array(i_global, j_global)
1142 END DO
1143 END DO
1144 END IF
1145 ! deallocate the local P_ij
1146 DEALLOCATE (mp2_env%ri_grad%P_ij(kspin)%array)
1147 CALL timestop(handle2)
1148
1149 ! Now create and fill the P matrix (MO)
1150 ! FOR NOW WE ASSUME P_ab AND P_ij ARE REPLICATED OVER EACH MPI RANK
1151 IF (.NOT. ALLOCATED(mp2_env%ri_grad%P_mo)) THEN
1152 ALLOCATE (mp2_env%ri_grad%P_mo(SIZE(mp2_env%ri_grad%mo_coeff_o)))
1153 END IF
1154
1155 CALL timeset(routinen//"_PMO", handle2)
1156 NULLIFY (fm_struct_tmp)
1157 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
1158 nrow_global=dimen, ncol_global=dimen)
1159 CALL cp_fm_create(mp2_env%ri_grad%P_mo(kspin), fm_struct_tmp, name="P_MP2_MO")
1160 CALL cp_fm_set_all(mp2_env%ri_grad%P_mo(kspin), 0.0_dp)
1161
1162 ! start with the (easy) occ-occ block and locally held P_ab elements
1163 itmp = get_limit(virtual, para_env_sub%num_pe, para_env_sub%mepos)
1164 my_b_virtual_start = itmp(1)
1165 my_b_virtual_end = itmp(2)
1166
1167 ! Fill occ-occ block
1168 CALL cp_fm_to_fm_submat(fm_p_ij, mp2_env%ri_grad%P_mo(kspin), homo, homo, 1, 1, 1, 1)
1169 CALL cp_fm_release(fm_p_ij)
1170
1171 CALL cp_fm_get_info(mp2_env%ri_grad%P_mo(kspin), &
1172 nrow_local=nrow_local, &
1173 ncol_local=ncol_local, &
1174 row_indices=row_indices, &
1175 col_indices=col_indices)
1176
1177 IF (mp2_env%method == ri_mp2_laplace) THEN
1178 CALL parallel_gemm('T', 'N', virtual, virtual, dimen, 1.0_dp, &
1179 mo_coeff, l_mu_q, 0.0_dp, mp2_env%ri_grad%P_mo(kspin), &
1180 a_first_col=homo + 1, &
1181 a_first_row=1, &
1182 b_first_col=homo + 1, &
1183 b_first_row=1, &
1184 c_first_col=homo + 1, &
1185 c_first_row=homo + 1)
1186 CALL parallel_gemm('T', 'N', virtual, virtual, dimen, -2.0_dp, &
1187 l_mu_q, mo_coeff, 2.0_dp, mp2_env%ri_grad%P_mo(kspin), &
1188 a_first_col=homo + 1, &
1189 a_first_row=1, &
1190 b_first_col=homo + 1, &
1191 b_first_row=1, &
1192 c_first_col=homo + 1, &
1193 c_first_row=homo + 1)
1194 END IF
1195
1196 IF (mp2_env%method == ri_mp2_method_gpw .OR. mp2_env%method == ri_rpa_method_gpw) THEN
1197 ! With MP2 and RPA, we have already calculated the density matrix elements
1198 DO jjb = 1, ncol_local
1199 j_global = col_indices(jjb)
1200 IF (j_global <= homo) cycle
1201 DO iib = 1, nrow_local
1202 i_global = row_indices(iib)
1203 IF (my_b_virtual_start <= i_global - homo .AND. i_global - homo <= my_b_virtual_end) THEN
1204 mp2_env%ri_grad%P_mo(kspin)%local_data(iib, jjb) = &
1205 mp2_env%ri_grad%P_ab(kspin)%array(i_global - homo - my_b_virtual_start + 1, j_global - homo)
1206 END IF
1207 END DO
1208 END DO
1209 ELSE IF (mp2_env%method == ri_mp2_laplace) THEN
1210 ! With Laplace-SOS-MP2, we still have to calculate the matrix elements of the non-degenerate pairs
1211 DO jjb = 1, ncol_local
1212 j_global = col_indices(jjb)
1213 IF (j_global <= homo) cycle
1214 DO iib = 1, nrow_local
1215 i_global = row_indices(iib)
1216 IF (abs(eigenval(i_global) - eigenval(j_global)) < mp2_env%ri_grad%eps_canonical) THEN
1217 IF (my_b_virtual_start <= i_global - homo .AND. i_global - homo <= my_b_virtual_end) THEN
1218 mp2_env%ri_grad%P_mo(kspin)%local_data(iib, jjb) = &
1219 mp2_env%ri_grad%P_ab(kspin)%array(i_global - homo - my_b_virtual_start + 1, j_global - homo)
1220 ELSE
1221 mp2_env%ri_grad%P_mo(kspin)%local_data(iib, jjb) = 0.0_dp
1222 END IF
1223 ELSE
1224 mp2_env%ri_grad%P_mo(kspin)%local_data(iib, jjb) = &
1225 factor*mp2_env%ri_grad%P_mo(kspin)%local_data(iib, jjb)/ &
1226 (eigenval(i_global) - eigenval(j_global))
1227 END IF
1228 END DO
1229 END DO
1230 ELSE
1231 cpabort("Calculation of virt-virt block of density matrix is dealt with elsewhere!")
1232 END IF
1233
1234 ! send around the sub_group the local data and check if we
1235 ! have to update our block with external elements
1236 ALLOCATE (mepos_2_grid(2, 0:para_env_sub%num_pe - 1))
1237 CALL para_env_sub%allgather([myprow, mypcol], mepos_2_grid)
1238
1239 ALLOCATE (sizes(2, 0:para_env_sub%num_pe - 1))
1240 CALL para_env_sub%allgather([nrow_local, ncol_local], sizes)
1241
1242 ALLOCATE (ab_rec(nrow_local, ncol_local))
1243 DO proc_shift = 1, para_env_sub%num_pe - 1
1244 proc_send = modulo(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
1245 proc_receive = modulo(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
1246
1247 send_prow = mepos_2_grid(1, proc_send)
1248 send_pcol = mepos_2_grid(2, proc_send)
1249
1250 send_row_size = sizes(1, proc_send)
1251 send_col_size = sizes(2, proc_send)
1252
1253 ALLOCATE (ab_send(send_row_size, send_col_size))
1254 ab_send = 0.0_dp
1255
1256 ! first loop over row since in this way we can cycle
1257 DO iib = 1, send_row_size
1258 i_global = mp2_env%ri_grad%P_mo(kspin)%matrix_struct%l2g_row(iib, send_prow)
1259 IF (i_global <= homo) cycle
1260 i_global = i_global - homo
1261 IF (.NOT. (my_b_virtual_start <= i_global .AND. i_global <= my_b_virtual_end)) cycle
1262 DO jjb = 1, send_col_size
1263 j_global = mp2_env%ri_grad%P_mo(kspin)%matrix_struct%l2g_col(jjb, send_pcol)
1264 IF (j_global <= homo) cycle
1265 j_global = j_global - homo
1266 ab_send(iib, jjb) = mp2_env%ri_grad%P_ab(kspin)%array(i_global - my_b_virtual_start + 1, j_global)
1267 END DO
1268 END DO
1269
1270 ab_rec = 0.0_dp
1271 CALL para_env_sub%sendrecv(ab_send, proc_send, &
1272 ab_rec, proc_receive)
1273 mp2_env%ri_grad%P_mo(kspin)%local_data(1:nrow_local, 1:ncol_local) = &
1274 mp2_env%ri_grad%P_mo(kspin)%local_data(1:nrow_local, 1:ncol_local) + &
1275 ab_rec(1:nrow_local, 1:ncol_local)
1276
1277 DEALLOCATE (ab_send)
1278 END DO
1279 DEALLOCATE (ab_rec)
1280 DEALLOCATE (mepos_2_grid)
1281 DEALLOCATE (sizes)
1282
1283 ! deallocate the local P_ab
1284 DEALLOCATE (mp2_env%ri_grad%P_ab(kspin)%array)
1285 CALL timestop(handle2)
1286
1287 ! create also W_MP2_MO
1288 CALL timeset(routinen//"_WMO", handle2)
1289 IF (.NOT. ALLOCATED(mp2_env%ri_grad%W_mo)) THEN
1290 ALLOCATE (mp2_env%ri_grad%W_mo(SIZE(mp2_env%ri_grad%mo_coeff_o)))
1291 END IF
1292
1293 CALL cp_fm_create(mp2_env%ri_grad%W_mo(kspin), fm_struct_tmp, name="W_MP2_MO")
1294 CALL cp_fm_struct_release(fm_struct_tmp)
1295
1296 ! all block
1297 CALL parallel_gemm('T', 'N', dimen, dimen, dimen, 2.0_dp*factor, &
1298 l_mu_q, mo_coeff, 0.0_dp, mp2_env%ri_grad%W_mo(kspin), &
1299 a_first_col=1, &
1300 a_first_row=1, &
1301 b_first_col=1, &
1302 b_first_row=1, &
1303 c_first_col=1, &
1304 c_first_row=1)
1305
1306 ! occ-occ block
1307 CALL parallel_gemm('T', 'N', homo, homo, dimen, -2.0_dp*factor, &
1308 l_mu_q, mo_coeff, 0.0_dp, mp2_env%ri_grad%W_mo(kspin), &
1309 a_first_col=1, &
1310 a_first_row=1, &
1311 b_first_col=1, &
1312 b_first_row=1, &
1313 c_first_col=1, &
1314 c_first_row=1)
1315
1316 ! occ-virt block
1317 CALL parallel_gemm('T', 'N', homo, virtual, dimen, 2.0_dp*factor, &
1318 mo_coeff, l_mu_q, 0.0_dp, mp2_env%ri_grad%W_mo(kspin), &
1319 a_first_col=1, &
1320 a_first_row=1, &
1321 b_first_col=homo + 1, &
1322 b_first_row=1, &
1323 c_first_col=homo + 1, &
1324 c_first_row=1)
1325 CALL timestop(handle2)
1326
1327 ! Calculate occ-virt block of the lagrangian in MO
1328 CALL timeset(routinen//"_Ljb", handle2)
1329 IF (.NOT. ALLOCATED(mp2_env%ri_grad%L_jb)) THEN
1330 ALLOCATE (mp2_env%ri_grad%L_jb(SIZE(mp2_env%ri_grad%mo_coeff_o)))
1331 END IF
1332
1333 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
1334 nrow_global=homo, ncol_global=virtual)
1335 CALL cp_fm_create(mp2_env%ri_grad%L_jb(kspin), fm_struct_tmp, name="fm_L_jb")
1336 CALL cp_fm_struct_release(fm_struct_tmp)
1337
1338 ! first Virtual
1339 CALL parallel_gemm('T', 'N', homo, virtual, dimen, 2.0_dp*factor, &
1340 l_mu_q, mo_coeff, 0.0_dp, mp2_env%ri_grad%L_jb(kspin), &
1341 a_first_col=1, &
1342 a_first_row=1, &
1343 b_first_col=homo + 1, &
1344 b_first_row=1, &
1345 c_first_col=1, &
1346 c_first_row=1)
1347 ! then occupied
1348 CALL parallel_gemm('T', 'N', homo, virtual, dimen, 2.0_dp*factor, &
1349 mo_coeff, l_mu_q, 1.0_dp, mp2_env%ri_grad%L_jb(kspin), &
1350 a_first_col=1, &
1351 a_first_row=1, &
1352 b_first_col=homo + 1, &
1353 b_first_row=1, &
1354 c_first_col=1, &
1355 c_first_row=1)
1356
1357 ! finally release L_mu_q
1358 CALL cp_fm_release(l_mu_q)
1359 CALL timestop(handle2)
1360
1361 ! here we should be done next CPHF
1362
1363 DEALLOCATE (pos_info)
1364
1365 CALL timestop(handle)
1366
1367 END SUBROUTINE create_w_p
1368
1369END MODULE mp2_ri_grad
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:120
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
message_passing::mp_waitall
Definition message_passing.F:871
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
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_transposed
subroutine, public dbcsr_transposed(transposed, normal, shallow_data_copy, transpose_distribution, use_distribution)
...
Definition cp_dbcsr_api.F:1219
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1073
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1119
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_eri_mme_interface
Interface to Minimax-Ewald method for periodic ERI's to be used in CP2K.
Definition cp_eri_mme_interface.F:12
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1009
cp_fm_types::cp_fm_to_fm_submat
subroutine, public cp_fm_to_fm_submat(msource, mtarget, nrow, ncol, s_firstrow, s_firstcol, t_firstrow, t_firstcol)
copy just a part ot the matrix
Definition cp_fm_types.F:1472
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:528
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
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_mme
integer, parameter, public do_eri_mme
Definition input_constants.F:1254
input_constants::ri_rpa_method_gpw
integer, parameter, public ri_rpa_method_gpw
Definition input_constants.F:1059
input_constants::ri_mp2_method_gpw
integer, parameter, public ri_mp2_method_gpw
Definition input_constants.F:1059
input_constants::ri_mp2_laplace
integer, parameter, public ri_mp2_laplace
Definition input_constants.F:1059
input_constants::do_eri_gpw
integer, parameter, public do_eri_gpw
Definition input_constants.F:1254
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
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
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
message_passing::mp_request_null
type(mp_request_type), parameter, public mp_request_null
Definition message_passing.F:814
mp2_eri_gpw
Routines to calculate 2c- and 3c-integrals for RI with GPW.
Definition mp2_eri_gpw.F:13
mp2_eri_gpw::integrate_potential_forces_3c_2c
subroutine, public integrate_potential_forces_3c_2c(matrix_p_munu, rho_r, rho_g, task_list_sub, pw_env_sub, potential_parameter, ks_env, poisson_env, pot_g, use_virial, rho_g_copy, dvg, h_stress, para_env_sub, kind_of, atom_of_kind, qs_kind_set, particle_set, cell, lll, force, dft_control)
Integrates potential of two Gaussians to a potential.
Definition mp2_eri_gpw.F:522
mp2_eri_gpw::prepare_gpw
subroutine, public prepare_gpw(qs_env, dft_control, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, auxbas_pw_pool, poisson_env, task_list_sub, rho_r, rho_g, pot_g, psi_l, sab_orb_sub)
Prepares GPW calculation for RI-MP2/RI-RPA.
Definition mp2_eri_gpw.F:962
mp2_eri_gpw::integrate_potential_forces_2c
subroutine, public integrate_potential_forces_2c(rho_r, lll, rho_g, atomic_kind_set, qs_kind_set, particle_set, cell, pw_env_sub, poisson_env, pot_g, potential_parameter, use_virial, rho_g_copy, dvg, kind_of, atom_of_kind, g_pq_local, force, h_stress, para_env_sub, dft_control, psi_l, factor)
Integrates the potential of a RI function obtaining the forces and stress tensor.
Definition mp2_eri_gpw.F:379
mp2_eri_gpw::integrate_potential_forces_3c_1c
subroutine, public integrate_potential_forces_3c_1c(mat_munu, rho_r, matrix_p_munu, qs_env, pw_env_sub, task_list_sub)
Takes the precomputed potential of an RI wave-function and determines matrix element and gradients wi...
Definition mp2_eri_gpw.F:467
mp2_eri_gpw::cleanup_gpw
subroutine, public cleanup_gpw(qs_env, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_l)
Cleanup GPW integration for RI-MP2/RI-RPA.
Definition mp2_eri_gpw.F:1055
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_eri::mp2_eri_3c_integrate
subroutine, public mp2_eri_3c_integrate(param, potential_parameter, para_env, qs_env, first_c, last_c, mat_ab, basis_type_a, basis_type_b, basis_type_c, sab_nl, eri_method, pabc, force_a, force_b, force_c, mat_dabc, mat_adbc, mat_abdc)
high-level integration routine for 3c integrals (ab|c) over CP2K basis sets. For each local function ...
Definition mp2_eri.F:680
mp2_eri::mp2_eri_deallocate_forces
pure subroutine, public mp2_eri_deallocate_forces(force)
...
Definition mp2_eri.F:5840
mp2_ri_grad
Routines to calculate gradients of RI-GPW-MP2 energy using pw.
Definition mp2_ri_grad.F:13
mp2_ri_grad::calc_ri_mp2_nonsep
subroutine, public calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, particle_set, atomic_kind_set, qs_kind_set, mo_coeff, nmo, homo, dimen_ri, eigenval, my_group_l_start, my_group_l_end, my_group_l_size, sab_orb_sub, mat_munu, blacs_env_sub)
Calculate the non-separable part of the gradients and update the Lagrangian.
Definition mp2_ri_grad.F:116
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_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_force_types
Definition qs_force_types.F:13
qs_force_types::zero_qs_force
subroutine, public zero_qs_force(qs_force)
Initialize a Quickstep force data structure.
Definition qs_force_types.F:250
qs_force_types::allocate_qs_force
subroutine, public allocate_qs_force(qs_force, natom_of_kind)
Allocate a Quickstep force data structure.
Definition qs_force_types.F:79
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_types
Definition qs_ks_types.F:15
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
task_list_types
types for task lists
Definition task_list_types.F:14
util
All kind of helpful little routines.
Definition util.F:14
util::get_limit
pure integer function, dimension(2), public get_limit(m, n, me)
divide m entries into n parts, return size of part me
Definition util.F:333
virial_types
Definition virial_types.F:13
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
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_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_eri_mme_interface::cp_eri_mme_param
Definition cp_eri_mme_interface.F:79
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
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_eri::mp2_eri_force
Definition mp2_eri.F:83
mp2_types::integ_mat_buffer_type_2d
Definition mp2_types.F:417
mp2_types::integ_mat_buffer_type
Definition mp2_types.F:409
mp2_types::mp2_type
Definition mp2_types.F:345
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:122
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:136
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
task_list_types::task_list_type
Definition task_list_types.F:58
virial_types::virial_type
Definition virial_types.F:26