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qs_tensors.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 Utility methods to build 3-center integral tensors of various types.
10! **************************************************************************************************
11MODULE qs_tensors
12 USE omp_lib, ONLY: omp_get_num_threads,&
13 omp_get_thread_num
14 USE ai_contraction, ONLY: block_add
15 USE ai_contraction_sphi, ONLY: ab_contract,&
16 abc_contract_xsmm
17 USE atomic_kind_types, ONLY: atomic_kind_type
18 USE basis_set_types, ONLY: get_gto_basis_set,&
19 gto_basis_set_p_type,&
20 gto_basis_set_type
21 USE block_p_types, ONLY: block_p_type
22 USE cell_types, ONLY: cell_type,&
23 real_to_scaled
24 USE cp_array_utils, ONLY: cp_2d_r_p_type
25 USE cp_control_types, ONLY: dft_control_type
26 USE cp_dbcsr_api, ONLY: dbcsr_filter,&
27 dbcsr_finalize,&
28 dbcsr_get_block_p,&
29 dbcsr_get_matrix_type,&
30 dbcsr_has_symmetry,&
31 dbcsr_type,&
32 dbcsr_type_antisymmetric,&
33 dbcsr_type_no_symmetry
34 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
35 USE cp_files, ONLY: close_file,&
36 open_file
37 USE dbt_api, ONLY: &
38 dbt_blk_sizes, dbt_clear, dbt_copy, dbt_create, dbt_destroy, dbt_filter, dbt_get_block, &
39 dbt_get_info, dbt_get_num_blocks, dbt_get_nze_total, dbt_iterator_next_block, &
40 dbt_iterator_num_blocks, dbt_iterator_start, dbt_iterator_stop, dbt_iterator_type, &
41 dbt_ndims, dbt_put_block, dbt_reserve_blocks, dbt_type
42 USE distribution_1d_types, ONLY: distribution_1d_type
43 USE distribution_2d_types, ONLY: distribution_2d_type
44 USE gamma, ONLY: init_md_ftable
45 USE hfx_compression_methods, ONLY: hfx_add_mult_cache_elements,&
46 hfx_add_single_cache_element,&
47 hfx_decompress_first_cache,&
48 hfx_flush_last_cache,&
49 hfx_get_mult_cache_elements,&
50 hfx_get_single_cache_element,&
51 hfx_reset_cache_and_container
52 USE hfx_types, ONLY: alloc_containers,&
53 dealloc_containers,&
54 hfx_cache_type,&
55 hfx_compression_type,&
56 hfx_container_type,&
57 hfx_init_container
58 USE input_constants, ONLY: do_potential_coulomb,&
59 do_potential_id,&
60 do_potential_short,&
61 do_potential_truncated
62 USE input_section_types, ONLY: section_vals_val_get
63 USE kinds, ONLY: dp,&
64 int_8
65 USE kpoint_types, ONLY: get_kpoint_info,&
66 kpoint_type
67 USE libint_2c_3c, ONLY: cutoff_screen_factor,&
68 eri_2center,&
69 eri_2center_derivs,&
70 eri_3center,&
71 eri_3center_derivs,&
72 libint_potential_type
73 USE libint_wrapper, ONLY: &
74 cp_libint_cleanup_2eri, cp_libint_cleanup_2eri1, cp_libint_cleanup_3eri, &
75 cp_libint_cleanup_3eri1, cp_libint_init_2eri, cp_libint_init_2eri1, cp_libint_init_3eri, &
76 cp_libint_init_3eri1, cp_libint_set_contrdepth, cp_libint_t
77 USE message_passing, ONLY: mp_para_env_type
78 USE molecule_types, ONLY: molecule_type
79 USE orbital_pointers, ONLY: ncoset
80 USE particle_types, ONLY: particle_type
81 USE qs_environment_types, ONLY: get_qs_env,&
82 qs_environment_type
83 USE qs_kind_types, ONLY: qs_kind_type
84 USE qs_neighbor_list_types, ONLY: &
85 get_iterator_info, get_neighbor_list_set_p, neighbor_list_iterate, &
86 neighbor_list_iterator_create, neighbor_list_iterator_p_type, &
87 neighbor_list_iterator_release, neighbor_list_set_p_type, nl_sub_iterate, &
88 release_neighbor_list_sets
89 USE qs_neighbor_lists, ONLY: atom2d_build,&
90 atom2d_cleanup,&
91 build_neighbor_lists,&
92 local_atoms_type,&
93 pair_radius_setup
94 USE qs_tensors_types, ONLY: &
95 distribution_3d_destroy, distribution_3d_type, neighbor_list_3c_iterator_type, &
96 neighbor_list_3c_type, symmetric_ij, symmetric_ijk, symmetric_jk, symmetric_none, &
97 symmetrik_ik
98 USE t_c_g0, ONLY: get_lmax_init,&
99 init
100 USE util, ONLY: get_limit
101
102!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num
103#include "./base/base_uses.f90"
104
105 IMPLICIT NONE
106
107 PRIVATE
108
109 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tensors'
110
111 PUBLIC :: build_3c_neighbor_lists, &
112 neighbor_list_3c_destroy, neighbor_list_3c_iterate, neighbor_list_3c_iterator_create, &
113 neighbor_list_3c_iterator_destroy, get_3c_iterator_info, build_3c_integrals, &
114 build_2c_neighbor_lists, build_2c_integrals, cutoff_screen_factor, &
115 get_tensor_occupancy, compress_tensor, decompress_tensor, &
116 build_3c_derivatives, build_2c_derivatives, calc_2c_virial, calc_3c_virial
117
118 TYPE one_dim_int_array
119 INTEGER, DIMENSION(:), ALLOCATABLE :: array
120 END TYPE
121
122 ! cache size for integral compression
123 INTEGER, PARAMETER, PRIVATE :: cache_size = 1024
124
125CONTAINS
126
127! **************************************************************************************************
128!> \brief Build 2-center neighborlists adapted to different operators
129!> This mainly wraps build_neighbor_lists for consistency with build_3c_neighbor_lists
130!> \param ij_list 2c neighbor list for atom pairs i, j
131!> \param basis_i basis object for atoms i
132!> \param basis_j basis object for atoms j
133!> \param potential_parameter ...
134!> \param name name of 2c neighbor list
135!> \param qs_env ...
136!> \param sym_ij Symmetry in i, j (default .TRUE.)
137!> \param molecular ...
138!> \param dist_2d optionally a custom 2d distribution
139!> \param pot_to_rad which radius (1 for i, 2 for j) should be adapted to incorporate potential
140! **************************************************************************************************
141 SUBROUTINE build_2c_neighbor_lists(ij_list, basis_i, basis_j, potential_parameter, name, qs_env, &
142 sym_ij, molecular, dist_2d, pot_to_rad)
143 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
144 POINTER :: ij_list
145 TYPE(gto_basis_set_p_type), DIMENSION(:) :: basis_i, basis_j
146 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
147 CHARACTER(LEN=*), INTENT(IN) :: name
148 TYPE(qs_environment_type), POINTER :: qs_env
149 LOGICAL, INTENT(IN), OPTIONAL :: sym_ij, molecular
150 TYPE(distribution_2d_type), OPTIONAL, POINTER :: dist_2d
151 INTEGER, INTENT(IN), OPTIONAL :: pot_to_rad
152
153 INTEGER :: ikind, nkind, pot_to_rad_prv
154 LOGICAL, ALLOCATABLE, DIMENSION(:) :: i_present, j_present
155 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
156 REAL(kind=dp) :: subcells
157 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: i_radius, j_radius
158 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
159 TYPE(cell_type), POINTER :: cell
160 TYPE(distribution_1d_type), POINTER :: local_particles
161 TYPE(distribution_2d_type), POINTER :: dist_2d_prv
162 TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
163 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
164 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
165
166 NULLIFY (atomic_kind_set, cell, local_particles, molecule_set, &
167 particle_set, dist_2d_prv)
168
169 IF (PRESENT(pot_to_rad)) THEN
170 pot_to_rad_prv = pot_to_rad
171 ELSE
172 pot_to_rad_prv = 1
173 END IF
174
175 CALL get_qs_env(qs_env, &
176 nkind=nkind, &
177 cell=cell, &
178 particle_set=particle_set, &
179 atomic_kind_set=atomic_kind_set, &
180 local_particles=local_particles, &
181 distribution_2d=dist_2d_prv, &
182 molecule_set=molecule_set)
183
184 CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
185
186 ALLOCATE (i_present(nkind), j_present(nkind))
187 ALLOCATE (i_radius(nkind), j_radius(nkind))
188
189 i_present = .false.
190 j_present = .false.
191 i_radius = 0.0_dp
192 j_radius = 0.0_dp
193
194 IF (PRESENT(dist_2d)) dist_2d_prv => dist_2d
195
196 ! Set up the radii, depending on the operator type
197 IF (potential_parameter%potential_type == do_potential_id) THEN
198
199 !overlap => use the kind radius for both i and j
200 DO ikind = 1, nkind
201 IF (ASSOCIATED(basis_i(ikind)%gto_basis_set)) THEN
202 i_present(ikind) = .true.
203 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, kind_radius=i_radius(ikind))
204 END IF
205 IF (ASSOCIATED(basis_j(ikind)%gto_basis_set)) THEN
206 j_present(ikind) = .true.
207 CALL get_gto_basis_set(basis_j(ikind)%gto_basis_set, kind_radius=j_radius(ikind))
208 END IF
209 END DO
210
211 ELSE IF (potential_parameter%potential_type == do_potential_coulomb) THEN
212
213 !Coulomb operator, virtually infinite range => set j_radius to arbitrarily large number
214 DO ikind = 1, nkind
215 IF (ASSOCIATED(basis_i(ikind)%gto_basis_set)) THEN
216 i_present(ikind) = .true.
217 IF (pot_to_rad_prv == 1) i_radius(ikind) = 1000000.0_dp
218 END IF
219 IF (ASSOCIATED(basis_j(ikind)%gto_basis_set)) THEN
220 j_present(ikind) = .true.
221 IF (pot_to_rad_prv == 2) j_radius(ikind) = 1000000.0_dp
222 END IF
223 END DO !ikind
224
225 ELSE IF (potential_parameter%potential_type == do_potential_truncated .OR. &
226 potential_parameter%potential_type == do_potential_short) THEN
227
228 !Truncated coulomb/short range: set j_radius to r_cutoff + the kind_radii
229 DO ikind = 1, nkind
230 IF (ASSOCIATED(basis_i(ikind)%gto_basis_set)) THEN
231 i_present(ikind) = .true.
232 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, kind_radius=i_radius(ikind))
233 IF (pot_to_rad_prv == 1) i_radius(ikind) = i_radius(ikind) + cutoff_screen_factor*potential_parameter%cutoff_radius
234 END IF
235 IF (ASSOCIATED(basis_j(ikind)%gto_basis_set)) THEN
236 j_present(ikind) = .true.
237 CALL get_gto_basis_set(basis_j(ikind)%gto_basis_set, kind_radius=j_radius(ikind))
238 IF (pot_to_rad_prv == 2) j_radius(ikind) = j_radius(ikind) + cutoff_screen_factor*potential_parameter%cutoff_radius
239 END IF
240 END DO
241
242 ELSE
243 cpabort("Operator not implemented.")
244 END IF
245
246 ALLOCATE (pair_radius(nkind, nkind))
247 pair_radius = 0.0_dp
248 CALL pair_radius_setup(i_present, j_present, i_radius, j_radius, pair_radius)
249
250 ALLOCATE (atom2d(nkind))
251
252 CALL atom2d_build(atom2d, local_particles, dist_2d_prv, atomic_kind_set, &
253 molecule_set, molecule_only=.false., particle_set=particle_set)
254 CALL build_neighbor_lists(ij_list, particle_set, atom2d, cell, pair_radius, subcells, &
255 symmetric=sym_ij, molecular=molecular, nlname=trim(name))
256
257 CALL atom2d_cleanup(atom2d)
258
259 END SUBROUTINE
260
261! **************************************************************************************************
262!> \brief Build a 3-center neighbor list
263!> \param ijk_list 3c neighbor list for atom triples i, j, k
264!> \param basis_i basis object for atoms i
265!> \param basis_j basis object for atoms j
266!> \param basis_k basis object for atoms k
267!> \param dist_3d 3d distribution object
268!> \param potential_parameter ...
269!> \param name name of 3c neighbor list
270!> \param qs_env ...
271!> \param sym_ij Symmetry in i, j (default .FALSE.)
272!> \param sym_jk Symmetry in j, k (default .FALSE.)
273!> \param sym_ik Symmetry in i, k (default .FALSE.)
274!> \param molecular ??? not tested
275!> \param op_pos ...
276!> \param own_dist ...
277! **************************************************************************************************
278 SUBROUTINE build_3c_neighbor_lists(ijk_list, basis_i, basis_j, basis_k, &
279 dist_3d, potential_parameter, name, qs_env, &
280 sym_ij, sym_jk, sym_ik, molecular, op_pos, &
281 own_dist)
282 TYPE(neighbor_list_3c_type), INTENT(OUT) :: ijk_list
283 TYPE(gto_basis_set_p_type), DIMENSION(:) :: basis_i, basis_j, basis_k
284 TYPE(distribution_3d_type), INTENT(IN) :: dist_3d
285 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
286 CHARACTER(LEN=*), INTENT(IN) :: name
287 TYPE(qs_environment_type), POINTER :: qs_env
288 LOGICAL, INTENT(IN), OPTIONAL :: sym_ij, sym_jk, sym_ik, molecular
289 INTEGER, INTENT(IN), OPTIONAL :: op_pos
290 LOGICAL, INTENT(IN), OPTIONAL :: own_dist
291
292 CHARACTER(len=*), PARAMETER :: routinen = 'build_3c_neighbor_lists'
293
294 INTEGER :: handle, op_pos_prv, sym_level
295 TYPE(libint_potential_type) :: pot_par_1, pot_par_2
296
297 CALL timeset(routinen, handle)
298
299 IF (PRESENT(op_pos)) THEN
300 op_pos_prv = op_pos
301 ELSE
302 op_pos_prv = 1
303 END IF
304
305 SELECT CASE (op_pos_prv)
306 CASE (1)
307 pot_par_1 = potential_parameter
308 pot_par_2%potential_type = do_potential_id
309 CASE (2)
310 pot_par_2 = potential_parameter
311 pot_par_1%potential_type = do_potential_id
312 END SELECT
313
314 CALL build_2c_neighbor_lists(ijk_list%ij_list, basis_i, basis_j, pot_par_1, trim(name)//"_sub_1", &
315 qs_env, sym_ij=.false., molecular=molecular, &
316 dist_2d=dist_3d%dist_2d_1, pot_to_rad=1)
317
318 CALL build_2c_neighbor_lists(ijk_list%jk_list, basis_j, basis_k, pot_par_2, trim(name)//"_sub_2", &
319 qs_env, sym_ij=.false., molecular=molecular, &
320 dist_2d=dist_3d%dist_2d_2, pot_to_rad=2)
321
322 ijk_list%sym = symmetric_none
323
324 sym_level = 0
325 IF (PRESENT(sym_ij)) THEN
326 IF (sym_ij) THEN
327 ijk_list%sym = symmetric_ij
328 sym_level = sym_level + 1
329 END IF
330 END IF
331
332 IF (PRESENT(sym_jk)) THEN
333 IF (sym_jk) THEN
334 ijk_list%sym = symmetric_jk
335 sym_level = sym_level + 1
336 END IF
337 END IF
338
339 IF (PRESENT(sym_ik)) THEN
340 IF (sym_ik) THEN
341 ijk_list%sym = symmetrik_ik
342 sym_level = sym_level + 1
343 END IF
344 END IF
345
346 IF (sym_level >= 2) THEN
347 ijk_list%sym = symmetric_ijk
348 END IF
349
350 ijk_list%dist_3d = dist_3d
351 IF (PRESENT(own_dist)) THEN
352 ijk_list%owns_dist = own_dist
353 ELSE
354 ijk_list%owns_dist = .false.
355 END IF
356
357 CALL timestop(handle)
358 END SUBROUTINE
359
360! **************************************************************************************************
361!> \brief Symmetry criterion
362!> \param a ...
363!> \param b ...
364!> \return ...
365! **************************************************************************************************
366 PURE FUNCTION include_symmetric(a, b)
367 INTEGER, INTENT(IN) :: a, b
368 LOGICAL :: include_symmetric
369
370 IF (a > b) THEN
371 include_symmetric = (modulo(a + b, 2) /= 0)
372 ELSE
373 include_symmetric = (modulo(a + b, 2) == 0)
374 END IF
375
376 END FUNCTION
377
378! **************************************************************************************************
379!> \brief Destroy 3c neighborlist
380!> \param ijk_list ...
381! **************************************************************************************************
382 SUBROUTINE neighbor_list_3c_destroy(ijk_list)
383 TYPE(neighbor_list_3c_type), INTENT(INOUT) :: ijk_list
384
385 CALL release_neighbor_list_sets(ijk_list%ij_list)
386 CALL release_neighbor_list_sets(ijk_list%jk_list)
387
388 IF (ijk_list%owns_dist) THEN
389 CALL distribution_3d_destroy(ijk_list%dist_3d)
390 END IF
391
392 END SUBROUTINE
393
394! **************************************************************************************************
395!> \brief Create a 3-center neighborlist iterator
396!> \param iterator ...
397!> \param ijk_nl ...
398! **************************************************************************************************
399 SUBROUTINE neighbor_list_3c_iterator_create(iterator, ijk_nl)
400 TYPE(neighbor_list_3c_iterator_type), INTENT(OUT) :: iterator
401 TYPE(neighbor_list_3c_type), INTENT(IN) :: ijk_nl
402
403 CHARACTER(len=*), PARAMETER :: routinen = 'neighbor_list_3c_iterator_create'
404
405 INTEGER :: handle
406
407 CALL timeset(routinen, handle)
408
409 CALL neighbor_list_iterator_create(iterator%iter_ij, ijk_nl%ij_list)
410 CALL neighbor_list_iterator_create(iterator%iter_jk, ijk_nl%jk_list, search=.true.)
411
412 iterator%iter_level = 0
413 iterator%ijk_nl = ijk_nl
414
415 iterator%bounds_i = 0
416 iterator%bounds_j = 0
417 iterator%bounds_k = 0
418
419 CALL timestop(handle)
420 END SUBROUTINE
421
422! **************************************************************************************************
423!> \brief impose atomic upper and lower bounds
424!> \param iterator ...
425!> \param bounds_i ...
426!> \param bounds_j ...
427!> \param bounds_k ...
428! **************************************************************************************************
429 SUBROUTINE nl_3c_iter_set_bounds(iterator, bounds_i, bounds_j, bounds_k)
430 TYPE(neighbor_list_3c_iterator_type), &
431 INTENT(INOUT) :: iterator
432 INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: bounds_i, bounds_j, bounds_k
433
434 IF (PRESENT(bounds_i)) iterator%bounds_i = bounds_i
435 IF (PRESENT(bounds_j)) iterator%bounds_j = bounds_j
436 IF (PRESENT(bounds_k)) iterator%bounds_k = bounds_k
437
438 END SUBROUTINE
439
440! **************************************************************************************************
441!> \brief Destroy 3c-nl iterator
442!> \param iterator ...
443! **************************************************************************************************
444 SUBROUTINE neighbor_list_3c_iterator_destroy(iterator)
445 TYPE(neighbor_list_3c_iterator_type), &
446 INTENT(INOUT) :: iterator
447
448 CHARACTER(len=*), PARAMETER :: routinen = 'neighbor_list_3c_iterator_destroy'
449
450 INTEGER :: handle
451
452 CALL timeset(routinen, handle)
453 CALL neighbor_list_iterator_release(iterator%iter_ij)
454 CALL neighbor_list_iterator_release(iterator%iter_jk)
455 NULLIFY (iterator%iter_ij)
456 NULLIFY (iterator%iter_jk)
457
458 CALL timestop(handle)
459 END SUBROUTINE
460
461! **************************************************************************************************
462!> \brief Iterate 3c-nl iterator
463!> \param iterator ...
464!> \return 0 if successful; 1 if end was reached
465! **************************************************************************************************
466 RECURSIVE FUNCTION neighbor_list_3c_iterate(iterator) RESULT(iter_stat)
467 TYPE(neighbor_list_3c_iterator_type), &
468 INTENT(INOUT) :: iterator
469 INTEGER :: iter_stat
470
471 INTEGER :: iatom, iter_level, jatom, jatom_1, &
472 jatom_2, katom
473 LOGICAL :: skip_this
474
475 iter_level = iterator%iter_level
476
477 IF (iter_level == 0) THEN
478 iter_stat = neighbor_list_iterate(iterator%iter_ij)
479
480 IF (iter_stat /= 0) THEN
481 RETURN
482 END IF
483
484 CALL get_iterator_info(iterator%iter_ij, iatom=iatom, jatom=jatom)
485 skip_this = .false.
486 IF ((iterator%bounds_i(1) > 0 .AND. iatom < iterator%bounds_i(1)) &
487 .OR. (iterator%bounds_i(2) > 0 .AND. iatom > iterator%bounds_i(2))) skip_this = .true.
488 IF ((iterator%bounds_j(1) > 0 .AND. jatom < iterator%bounds_j(1)) &
489 .OR. (iterator%bounds_j(2) > 0 .AND. jatom > iterator%bounds_j(2))) skip_this = .true.
490
491 IF (skip_this) THEN
492 iter_stat = neighbor_list_3c_iterate(iterator)
493 RETURN
494 END IF
495
496 END IF
497 iter_stat = nl_sub_iterate(iterator%iter_jk, iterator%iter_ij)
498 IF (iter_stat /= 0) THEN
499 iterator%iter_level = 0
500 iter_stat = neighbor_list_3c_iterate(iterator)
501 RETURN
502 ELSE
503 iterator%iter_level = 1
504 END IF
505
506 cpassert(iter_stat == 0)
507 cpassert(iterator%iter_level == 1)
508 CALL get_iterator_info(iterator%iter_ij, iatom=iatom, jatom=jatom_1)
509 CALL get_iterator_info(iterator%iter_jk, iatom=jatom_2, jatom=katom)
510
511 cpassert(jatom_1 == jatom_2)
512 jatom = jatom_1
513
514 skip_this = .false.
515 IF ((iterator%bounds_k(1) > 0 .AND. katom < iterator%bounds_k(1)) &
516 .OR. (iterator%bounds_k(2) > 0 .AND. katom > iterator%bounds_k(2))) skip_this = .true.
517
518 IF (skip_this) THEN
519 iter_stat = neighbor_list_3c_iterate(iterator)
520 RETURN
521 END IF
522
523 SELECT CASE (iterator%ijk_nl%sym)
524 CASE (symmetric_none)
525 skip_this = .false.
526 CASE (symmetric_ij)
527 skip_this = .NOT. include_symmetric(iatom, jatom)
528 CASE (symmetric_jk)
529 skip_this = .NOT. include_symmetric(jatom, katom)
530 CASE (symmetrik_ik)
531 skip_this = .NOT. include_symmetric(iatom, katom)
532 CASE (symmetric_ijk)
533 skip_this = .NOT. include_symmetric(iatom, jatom) .OR. .NOT. include_symmetric(jatom, katom)
534 CASE DEFAULT
535 cpabort("should not happen")
536 END SELECT
537
538 IF (skip_this) THEN
539 iter_stat = neighbor_list_3c_iterate(iterator)
540 RETURN
541 END IF
542
543 END FUNCTION
544
545! **************************************************************************************************
546!> \brief Get info of current iteration
547!> \param iterator ...
548!> \param ikind ...
549!> \param jkind ...
550!> \param kkind ...
551!> \param nkind ...
552!> \param iatom ...
553!> \param jatom ...
554!> \param katom ...
555!> \param rij ...
556!> \param rjk ...
557!> \param rik ...
558!> \param cell_j ...
559!> \param cell_k ...
560!> \return ...
561! **************************************************************************************************
562 SUBROUTINE get_3c_iterator_info(iterator, ikind, jkind, kkind, nkind, iatom, jatom, katom, &
563 rij, rjk, rik, cell_j, cell_k)
564 TYPE(neighbor_list_3c_iterator_type), &
565 INTENT(INOUT) :: iterator
566 INTEGER, INTENT(OUT), OPTIONAL :: ikind, jkind, kkind, nkind, iatom, &
567 jatom, katom
568 REAL(kind=dp), DIMENSION(3), INTENT(OUT), OPTIONAL :: rij, rjk, rik
569 INTEGER, DIMENSION(3), INTENT(OUT), OPTIONAL :: cell_j, cell_k
570
571 INTEGER, DIMENSION(2) :: atoms_1, atoms_2, kinds_1, kinds_2
572 INTEGER, DIMENSION(3) :: cell_1, cell_2
573 REAL(kind=dp), DIMENSION(3) :: r_1, r_2
574
575 cpassert(iterator%iter_level == 1)
576
577 CALL get_iterator_info(iterator%iter_ij, &
578 ikind=kinds_1(1), jkind=kinds_1(2), nkind=nkind, &
579 iatom=atoms_1(1), jatom=atoms_1(2), r=r_1, &
580 cell=cell_1)
581
582 CALL get_iterator_info(iterator%iter_jk, &
583 ikind=kinds_2(1), jkind=kinds_2(2), &
584 iatom=atoms_2(1), jatom=atoms_2(2), r=r_2, &
585 cell=cell_2)
586
587 IF (PRESENT(ikind)) ikind = kinds_1(1)
588 IF (PRESENT(jkind)) jkind = kinds_1(2)
589 IF (PRESENT(kkind)) kkind = kinds_2(2)
590 IF (PRESENT(iatom)) iatom = atoms_1(1)
591 IF (PRESENT(jatom)) jatom = atoms_1(2)
592 IF (PRESENT(katom)) katom = atoms_2(2)
593
594 IF (PRESENT(rij)) rij = r_1
595 IF (PRESENT(rjk)) rjk = r_2
596 IF (PRESENT(rik)) rik = r_1 + r_2
597
598 IF (PRESENT(cell_j)) cell_j = cell_1
599 IF (PRESENT(cell_k)) cell_k = cell_1 + cell_2
600
601 END SUBROUTINE
602
603! **************************************************************************************************
604!> \brief Allocate blocks of a 3-center tensor based on neighborlist
605!> \param t3c empty DBCSR tensor
606!> Should be of shape (1,1) if no kpoints are used and of shape (nimages, nimages)
607!> if k-points are used
608!> \param nl_3c 3-center neighborlist
609!> \param basis_i ...
610!> \param basis_j ...
611!> \param basis_k ...
612!> \param qs_env ...
613!> \param potential_parameter ...
614!> \param op_pos ...
615!> \param do_kpoints ...
616!> \param do_hfx_kpoints ...
617!> \param bounds_i ...
618!> \param bounds_j ...
619!> \param bounds_k ...
620!> \param RI_range ...
621!> \param img_to_RI_cell ...
622!> \param cell_to_index ...
623!> \param cell_sym ...
624! **************************************************************************************************
625 SUBROUTINE alloc_block_3c(t3c, nl_3c, basis_i, basis_j, basis_k, qs_env, potential_parameter, op_pos, &
626 do_kpoints, do_hfx_kpoints, bounds_i, bounds_j, bounds_k, RI_range, &
627 img_to_RI_cell, cell_to_index, cell_sym)
628 TYPE(dbt_type), DIMENSION(:, :), INTENT(INOUT) :: t3c
629 TYPE(neighbor_list_3c_type), INTENT(INOUT) :: nl_3c
630 TYPE(gto_basis_set_p_type), DIMENSION(:) :: basis_i, basis_j, basis_k
631 TYPE(qs_environment_type), POINTER :: qs_env
632 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
633 INTEGER, INTENT(IN), OPTIONAL :: op_pos
634 LOGICAL, INTENT(IN), OPTIONAL :: do_kpoints, do_hfx_kpoints
635 INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: bounds_i, bounds_j, bounds_k
636 REAL(dp), INTENT(IN), OPTIONAL :: ri_range
637 INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: img_to_ri_cell
638 INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: cell_to_index
639 LOGICAL, INTENT(IN), OPTIONAL :: cell_sym
640
641 CHARACTER(LEN=*), PARAMETER :: routinen = 'alloc_block_3c'
642
643 INTEGER :: handle, iatom, ikind, j_img, jatom, &
644 jcell, jkind, k_img, katom, kcell, &
645 kkind, natom, ncell_ri, nimg, op_ij, &
646 op_jk, op_pos_prv
647 INTEGER(int_8) :: a, b, nblk_per_thread
648 INTEGER(int_8), ALLOCATABLE, DIMENSION(:, :) :: nblk
649 INTEGER, ALLOCATABLE, DIMENSION(:) :: img_to_ri_cell_prv
650 INTEGER, DIMENSION(3) :: blk_idx, cell_j, cell_k, &
651 kp_index_lbounds, kp_index_ubounds
652 LOGICAL :: cell_sym_prv, do_hfx_kpoints_prv, &
653 do_kpoints_prv
654 REAL(kind=dp) :: dij, dik, djk, dr_ij, dr_ik, dr_jk, &
655 kind_radius_i, kind_radius_j, &
656 kind_radius_k
657 REAL(kind=dp), DIMENSION(3) :: rij, rik, rjk
658 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
659 TYPE(cell_type), POINTER :: cell
660 TYPE(dft_control_type), POINTER :: dft_control
661 TYPE(mp_para_env_type), POINTER :: para_env
662 TYPE(neighbor_list_3c_iterator_type) :: nl_3c_iter
663 TYPE(one_dim_int_array), ALLOCATABLE, &
664 DIMENSION(:, :) :: alloc_i, alloc_j, alloc_k
665 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
666
667 CALL timeset(routinen, handle)
668 NULLIFY (qs_kind_set, atomic_kind_set, cell)
669
670 IF (PRESENT(do_kpoints)) THEN
671 do_kpoints_prv = do_kpoints
672 ELSE
673 do_kpoints_prv = .false.
674 END IF
675 IF (PRESENT(do_hfx_kpoints)) THEN
676 do_hfx_kpoints_prv = do_hfx_kpoints
677 ELSE
678 do_hfx_kpoints_prv = .false.
679 END IF
680 IF (do_hfx_kpoints_prv) THEN
681 cpassert(do_kpoints_prv)
682 cpassert(PRESENT(ri_range))
683 cpassert(PRESENT(img_to_ri_cell))
684 END IF
685
686 IF (PRESENT(img_to_ri_cell)) THEN
687 ALLOCATE (img_to_ri_cell_prv(SIZE(img_to_ri_cell)))
688 img_to_ri_cell_prv(:) = img_to_ri_cell
689 END IF
690
691 IF (PRESENT(cell_sym)) THEN
692 cell_sym_prv = cell_sym
693 ELSE
694 cell_sym_prv = .false.
695 END IF
696
697 dr_ij = 0.0_dp; dr_jk = 0.0_dp; dr_ik = 0.0_dp
698
699 op_ij = do_potential_id; op_jk = do_potential_id
700
701 IF (PRESENT(op_pos)) THEN
702 op_pos_prv = op_pos
703 ELSE
704 op_pos_prv = 1
705 END IF
706
707 SELECT CASE (op_pos_prv)
708 CASE (1)
709 op_ij = potential_parameter%potential_type
710 CASE (2)
711 op_jk = potential_parameter%potential_type
712 END SELECT
713
714 IF (op_ij == do_potential_truncated .OR. op_ij == do_potential_short) THEN
715 dr_ij = potential_parameter%cutoff_radius*cutoff_screen_factor
716 dr_ik = potential_parameter%cutoff_radius*cutoff_screen_factor
717 ELSEIF (op_ij == do_potential_coulomb) THEN
718 dr_ij = 1000000.0_dp
719 dr_ik = 1000000.0_dp
720 END IF
721
722 IF (op_jk == do_potential_truncated .OR. op_jk == do_potential_short) THEN
723 dr_jk = potential_parameter%cutoff_radius*cutoff_screen_factor
724 dr_ik = potential_parameter%cutoff_radius*cutoff_screen_factor
725 ELSEIF (op_jk == do_potential_coulomb) THEN
726 dr_jk = 1000000.0_dp
727 dr_ik = 1000000.0_dp
728 END IF
729
730 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, natom=natom, &
731 dft_control=dft_control, para_env=para_env, cell=cell)
732
733 IF (do_kpoints_prv) THEN
734 cpassert(PRESENT(cell_to_index))
735 cpassert(ASSOCIATED(cell_to_index))
736! nimg = dft_control%nimages
737 nimg = maxval(cell_to_index)
738 ncell_ri = nimg
739 IF (do_hfx_kpoints_prv) THEN
740 nimg = SIZE(t3c, 1)
741 ncell_ri = SIZE(t3c, 2)
742 END IF
743 ELSE
744 nimg = 1
745 ncell_ri = 1
746 END IF
747
748 IF (do_kpoints_prv) THEN
749 kp_index_lbounds = lbound(cell_to_index)
750 kp_index_ubounds = ubound(cell_to_index)
751 END IF
752
753 !Do a first loop over the nl and count the blocks present
754 ALLOCATE (nblk(nimg, ncell_ri))
755 nblk(:, :) = 0
756
757 CALL neighbor_list_3c_iterator_create(nl_3c_iter, nl_3c)
758
759 CALL nl_3c_iter_set_bounds(nl_3c_iter, bounds_i, bounds_j, bounds_k)
760
761 DO WHILE (neighbor_list_3c_iterate(nl_3c_iter) == 0)
762 CALL get_3c_iterator_info(nl_3c_iter, iatom=iatom, ikind=ikind, jkind=jkind, kkind=kkind, &
763 rij=rij, rjk=rjk, rik=rik, cell_j=cell_j, cell_k=cell_k)
764
765 djk = norm2(rjk)
766 dij = norm2(rij)
767 dik = norm2(rik)
768
769 IF (do_kpoints_prv) THEN
770
771 IF (any([cell_j(1), cell_j(2), cell_j(3)] < kp_index_lbounds) .OR. &
772 any([cell_j(1), cell_j(2), cell_j(3)] > kp_index_ubounds)) cycle
773
774 jcell = cell_to_index(cell_j(1), cell_j(2), cell_j(3))
775 IF (jcell > nimg .OR. jcell < 1) cycle
776
777 IF (any([cell_k(1), cell_k(2), cell_k(3)] < kp_index_lbounds) .OR. &
778 any([cell_k(1), cell_k(2), cell_k(3)] > kp_index_ubounds)) cycle
779
780 kcell = cell_to_index(cell_k(1), cell_k(2), cell_k(3))
781 IF (kcell > nimg .OR. kcell < 1) cycle
782 IF (do_hfx_kpoints_prv) THEN
783 IF (dik > ri_range) cycle
784 kcell = 1
785 END IF
786 ELSE
787 jcell = 1; kcell = 1
788 END IF
789
790 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, kind_radius=kind_radius_i)
791 CALL get_gto_basis_set(basis_j(jkind)%gto_basis_set, kind_radius=kind_radius_j)
792 CALL get_gto_basis_set(basis_k(kkind)%gto_basis_set, kind_radius=kind_radius_k)
793
794 IF (kind_radius_j + kind_radius_i + dr_ij < dij) cycle
795 IF (kind_radius_j + kind_radius_k + dr_jk < djk) cycle
796 IF (kind_radius_k + kind_radius_i + dr_ik < dik) cycle
797
798 nblk(jcell, kcell) = nblk(jcell, kcell) + 1
799 END DO
800 CALL neighbor_list_3c_iterator_destroy(nl_3c_iter)
801
802 !Do a second loop over the nl to give block indices
803 ALLOCATE (alloc_i(nimg, ncell_ri))
804 ALLOCATE (alloc_j(nimg, ncell_ri))
805 ALLOCATE (alloc_k(nimg, ncell_ri))
806 DO k_img = 1, ncell_ri
807 DO j_img = 1, nimg
808 ALLOCATE (alloc_i(j_img, k_img)%array(nblk(j_img, k_img)))
809 ALLOCATE (alloc_j(j_img, k_img)%array(nblk(j_img, k_img)))
810 ALLOCATE (alloc_k(j_img, k_img)%array(nblk(j_img, k_img)))
811 END DO
812 END DO
813 nblk(:, :) = 0
814
815 CALL neighbor_list_3c_iterator_create(nl_3c_iter, nl_3c)
816
817 CALL nl_3c_iter_set_bounds(nl_3c_iter, bounds_i, bounds_j, bounds_k)
818
819 DO WHILE (neighbor_list_3c_iterate(nl_3c_iter) == 0)
820 CALL get_3c_iterator_info(nl_3c_iter, ikind=ikind, jkind=jkind, kkind=kkind, &
821 iatom=iatom, jatom=jatom, katom=katom, &
822 rij=rij, rjk=rjk, rik=rik, cell_j=cell_j, cell_k=cell_k)
823
824 djk = norm2(rjk)
825 dij = norm2(rij)
826 dik = norm2(rik)
827
828 IF (do_kpoints_prv) THEN
829
830 IF (any([cell_j(1), cell_j(2), cell_j(3)] < kp_index_lbounds) .OR. &
831 any([cell_j(1), cell_j(2), cell_j(3)] > kp_index_ubounds)) cycle
832
833 jcell = cell_to_index(cell_j(1), cell_j(2), cell_j(3))
834 IF (jcell > nimg .OR. jcell < 1) cycle
835
836 IF (any([cell_k(1), cell_k(2), cell_k(3)] < kp_index_lbounds) .OR. &
837 any([cell_k(1), cell_k(2), cell_k(3)] > kp_index_ubounds)) cycle
838
839 kcell = cell_to_index(cell_k(1), cell_k(2), cell_k(3))
840 IF (kcell > nimg .OR. kcell < 1) cycle
841 IF (do_hfx_kpoints_prv) THEN
842 IF (dik > ri_range) cycle
843 kcell = img_to_ri_cell_prv(kcell)
844 END IF
845 ELSE
846 jcell = 1; kcell = 1
847 END IF
848
849 blk_idx = [iatom, jatom, katom]
850 IF (do_hfx_kpoints_prv) THEN
851 blk_idx(3) = (kcell - 1)*natom + katom
852 kcell = 1
853 END IF
854
855 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, kind_radius=kind_radius_i)
856 CALL get_gto_basis_set(basis_j(jkind)%gto_basis_set, kind_radius=kind_radius_j)
857 CALL get_gto_basis_set(basis_k(kkind)%gto_basis_set, kind_radius=kind_radius_k)
858
859 IF (kind_radius_j + kind_radius_i + dr_ij < dij) cycle
860 IF (kind_radius_j + kind_radius_k + dr_jk < djk) cycle
861 IF (kind_radius_k + kind_radius_i + dr_ik < dik) cycle
862
863 nblk(jcell, kcell) = nblk(jcell, kcell) + 1
864
865 !Note: there may be repeated indices due to periodic images => dbt_reserve_blocks takes care of it
866 alloc_i(jcell, kcell)%array(nblk(jcell, kcell)) = blk_idx(1)
867 alloc_j(jcell, kcell)%array(nblk(jcell, kcell)) = blk_idx(2)
868 alloc_k(jcell, kcell)%array(nblk(jcell, kcell)) = blk_idx(3)
869
870 END DO
871 CALL neighbor_list_3c_iterator_destroy(nl_3c_iter)
872
873!TODO: Parallelize creation of block list.
874!$OMP PARALLEL DEFAULT(NONE) SHARED(t3c,nimg,nblk,alloc_i,alloc_j,alloc_k,ncell_RI,cell_sym_prv) &
875!$OMP PRIVATE(k_img,j_img,nblk_per_thread,A,b)
876 DO k_img = 1, ncell_ri
877 DO j_img = 1, nimg
878 IF (cell_sym_prv .AND. j_img < k_img) cycle
879 IF (ALLOCATED(alloc_i(j_img, k_img)%array)) THEN
880 nblk_per_thread = nblk(j_img, k_img)/omp_get_num_threads() + 1
881 a = omp_get_thread_num()*nblk_per_thread + 1
882 b = min(a + nblk_per_thread, nblk(j_img, k_img))
883 CALL dbt_reserve_blocks(t3c(j_img, k_img), &
884 alloc_i(j_img, k_img)%array(a:b), &
885 alloc_j(j_img, k_img)%array(a:b), &
886 alloc_k(j_img, k_img)%array(a:b))
887 END IF
888 END DO
889 END DO
890!$OMP END PARALLEL
891
892 CALL timestop(handle)
893
894 END SUBROUTINE
895
896! **************************************************************************************************
897!> \brief Build 3-center derivative tensors
898!> \param t3c_der_i empty DBCSR tensor which will contain the 1st center derivatives
899!> \param t3c_der_k empty DBCSR tensor which will contain the 3rd center derivatives
900!> \param filter_eps Filter threshold for tensor blocks
901!> \param qs_env ...
902!> \param nl_3c 3-center neighborlist
903!> \param basis_i ...
904!> \param basis_j ...
905!> \param basis_k ...
906!> \param potential_parameter ...
907!> \param der_eps neglect integrals smaller than der_eps
908!> \param op_pos operator position.
909!> 1: calculate (i|jk) integrals,
910!> 2: calculate (ij|k) integrals
911!> \param do_kpoints ...
912!> this routine requires that libint has been static initialised somewhere else
913!> \param do_hfx_kpoints ...
914!> \param bounds_i ...
915!> \param bounds_j ...
916!> \param bounds_k ...
917!> \param RI_range ...
918!> \param img_to_RI_cell ...
919! **************************************************************************************************
920 SUBROUTINE build_3c_derivatives(t3c_der_i, t3c_der_k, filter_eps, qs_env, &
921 nl_3c, basis_i, basis_j, basis_k, &
922 potential_parameter, der_eps, &
923 op_pos, do_kpoints, do_hfx_kpoints, &
924 bounds_i, bounds_j, bounds_k, &
925 RI_range, img_to_RI_cell)
926
927 TYPE(dbt_type), DIMENSION(:, :, :), INTENT(INOUT) :: t3c_der_i, t3c_der_k
928 REAL(kind=dp), INTENT(IN) :: filter_eps
929 TYPE(qs_environment_type), POINTER :: qs_env
930 TYPE(neighbor_list_3c_type), INTENT(INOUT) :: nl_3c
931 TYPE(gto_basis_set_p_type), DIMENSION(:) :: basis_i, basis_j, basis_k
932 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
933 REAL(kind=dp), INTENT(IN), OPTIONAL :: der_eps
934 INTEGER, INTENT(IN), OPTIONAL :: op_pos
935 LOGICAL, INTENT(IN), OPTIONAL :: do_kpoints, do_hfx_kpoints
936 INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: bounds_i, bounds_j, bounds_k
937 REAL(dp), INTENT(IN), OPTIONAL :: ri_range
938 INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: img_to_ri_cell
939
940 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_3c_derivatives'
941
942 INTEGER :: block_end_i, block_end_j, block_end_k, block_start_i, block_start_j, &
943 block_start_k, egfi, handle, handle2, i, i_img, i_xyz, iatom, ibasis, ikind, ilist, imax, &
944 iset, j_img, jatom, jcell, jkind, jset, katom, kcell, kkind, kset, m_max, max_ncoj, &
945 max_nset, max_nsgfi, maxli, maxlj, maxlk, mepos, natom, nbasis, ncell_ri, ncoi, ncoj, &
946 ncok, nimg, nseti, nsetj, nsetk, nthread, op_ij, op_jk, op_pos_prv, sgfi, sgfj, sgfk, &
947 unit_id
948 INTEGER, ALLOCATABLE, DIMENSION(:) :: img_to_ri_cell_prv
949 INTEGER, DIMENSION(2) :: bo
950 INTEGER, DIMENSION(3) :: blk_idx, blk_size, cell_j, cell_k, &
951 kp_index_lbounds, kp_index_ubounds, sp
952 INTEGER, DIMENSION(:), POINTER :: lmax_i, lmax_j, lmax_k, lmin_i, lmin_j, &
953 lmin_k, npgfi, npgfj, npgfk, nsgfi, &
954 nsgfj, nsgfk
955 INTEGER, DIMENSION(:, :), POINTER :: first_sgf_i, first_sgf_j, first_sgf_k
956 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
957 LOGICAL :: do_hfx_kpoints_prv, do_kpoints_prv, &
958 found, skip
959 LOGICAL, DIMENSION(3) :: block_j_not_zero, block_k_not_zero, &
960 der_j_zero, der_k_zero
961 REAL(dp), DIMENSION(3) :: der_ext_i, der_ext_j, der_ext_k
962 REAL(kind=dp) :: dij, dik, djk, dr_ij, dr_ik, dr_jk, &
963 kind_radius_i, kind_radius_j, &
964 kind_radius_k, prefac
965 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ccp_buffer, cpp_buffer, &
966 max_contraction_i, max_contraction_j, &
967 max_contraction_k
968 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: dijk_contr, dummy_block_t
969 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: block_t_i, block_t_j, block_t_k, dijk_j, &
970 dijk_k, tmp_ijk_i, tmp_ijk_j
971 REAL(kind=dp), DIMENSION(3) :: ri, rij, rik, rj, rjk, rk
972 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_i, set_radius_j, set_radius_k
973 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgf_i, rpgf_j, rpgf_k, sphi_i, sphi_j, &
974 sphi_k, zeti, zetj, zetk
975 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
976 TYPE(cp_2d_r_p_type), DIMENSION(:, :), POINTER :: spi, spk, tspj
977 TYPE(cp_libint_t) :: lib
978 TYPE(dbt_type) :: t3c_tmp
979 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t3c_template
980 TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :, :) :: t3c_der_j
981 TYPE(dft_control_type), POINTER :: dft_control
982 TYPE(gto_basis_set_type), POINTER :: basis_set
983 TYPE(kpoint_type), POINTER :: kpoints
984 TYPE(mp_para_env_type), POINTER :: para_env
985 TYPE(neighbor_list_3c_iterator_type) :: nl_3c_iter
986 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
987
988 CALL timeset(routinen, handle)
989
990 IF (PRESENT(do_kpoints)) THEN
991 do_kpoints_prv = do_kpoints
992 ELSE
993 do_kpoints_prv = .false.
994 END IF
995
996 IF (PRESENT(do_hfx_kpoints)) THEN
997 do_hfx_kpoints_prv = do_hfx_kpoints
998 ELSE
999 do_hfx_kpoints_prv = .false.
1000 END IF
1001 IF (do_hfx_kpoints_prv) THEN
1002 cpassert(do_kpoints_prv)
1003 cpassert(PRESENT(ri_range))
1004 cpassert(PRESENT(img_to_ri_cell))
1005 END IF
1006
1007 IF (PRESENT(img_to_ri_cell)) THEN
1008 ALLOCATE (img_to_ri_cell_prv(SIZE(img_to_ri_cell)))
1009 img_to_ri_cell_prv(:) = img_to_ri_cell
1010 END IF
1011
1012 op_ij = do_potential_id; op_jk = do_potential_id
1013
1014 IF (PRESENT(op_pos)) THEN
1015 op_pos_prv = op_pos
1016 ELSE
1017 op_pos_prv = 1
1018 END IF
1019
1020 SELECT CASE (op_pos_prv)
1021 CASE (1)
1022 op_ij = potential_parameter%potential_type
1023 CASE (2)
1024 op_jk = potential_parameter%potential_type
1025 END SELECT
1026
1027 dr_ij = 0.0_dp; dr_jk = 0.0_dp; dr_ik = 0.0_dp
1028
1029 IF (op_ij == do_potential_truncated .OR. op_ij == do_potential_short) THEN
1030 dr_ij = potential_parameter%cutoff_radius*cutoff_screen_factor
1031 dr_ik = potential_parameter%cutoff_radius*cutoff_screen_factor
1032 ELSEIF (op_ij == do_potential_coulomb) THEN
1033 dr_ij = 1000000.0_dp
1034 dr_ik = 1000000.0_dp
1035 END IF
1036
1037 IF (op_jk == do_potential_truncated .OR. op_jk == do_potential_short) THEN
1038 dr_jk = potential_parameter%cutoff_radius*cutoff_screen_factor
1039 dr_ik = potential_parameter%cutoff_radius*cutoff_screen_factor
1040 ELSEIF (op_jk == do_potential_coulomb) THEN
1041 dr_jk = 1000000.0_dp
1042 dr_ik = 1000000.0_dp
1043 END IF
1044
1045 NULLIFY (qs_kind_set, atomic_kind_set)
1046
1047 ! get stuff
1048 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
1049 natom=natom, kpoints=kpoints, dft_control=dft_control, para_env=para_env)
1050
1051 IF (do_kpoints_prv) THEN
1052 nimg = dft_control%nimages
1053 ncell_ri = nimg
1054 IF (do_hfx_kpoints_prv) THEN
1055 nimg = SIZE(t3c_der_k, 1)
1056 ncell_ri = SIZE(t3c_der_k, 2)
1057 END IF
1058 CALL get_kpoint_info(kpoints, cell_to_index=cell_to_index)
1059 ELSE
1060 nimg = 1
1061 ncell_ri = 1
1062 END IF
1063
1064 IF (do_hfx_kpoints_prv) THEN
1065 cpassert(op_pos_prv == 2)
1066 ELSE
1067 cpassert(all(shape(t3c_der_k) == [nimg, ncell_ri, 3]))
1068 END IF
1069
1070 ALLOCATE (t3c_template(nimg, ncell_ri))
1071 DO j_img = 1, ncell_ri
1072 DO i_img = 1, nimg
1073 CALL dbt_create(t3c_der_i(i_img, j_img, 1), t3c_template(i_img, j_img))
1074 END DO
1075 END DO
1076
1077 CALL alloc_block_3c(t3c_template, nl_3c, basis_i, basis_j, basis_k, qs_env, potential_parameter, &
1078 op_pos=op_pos_prv, do_kpoints=do_kpoints, do_hfx_kpoints=do_hfx_kpoints, &
1079 bounds_i=bounds_i, bounds_j=bounds_j, bounds_k=bounds_k, &
1080 ri_range=ri_range, img_to_ri_cell=img_to_ri_cell, cell_to_index=cell_to_index)
1081 DO i_xyz = 1, 3
1082 DO j_img = 1, ncell_ri
1083 DO i_img = 1, nimg
1084 CALL dbt_copy(t3c_template(i_img, j_img), t3c_der_i(i_img, j_img, i_xyz))
1085 CALL dbt_copy(t3c_template(i_img, j_img), t3c_der_k(i_img, j_img, i_xyz))
1086 END DO
1087 END DO
1088 END DO
1089
1090 DO j_img = 1, ncell_ri
1091 DO i_img = 1, nimg
1092 CALL dbt_destroy(t3c_template(i_img, j_img))
1093 END DO
1094 END DO
1095 DEALLOCATE (t3c_template)
1096
1097 IF (nl_3c%sym == symmetric_jk) THEN
1098 ALLOCATE (t3c_der_j(nimg, ncell_ri, 3))
1099 DO i_xyz = 1, 3
1100 DO j_img = 1, ncell_ri
1101 DO i_img = 1, nimg
1102 CALL dbt_create(t3c_der_k(i_img, j_img, i_xyz), t3c_der_j(i_img, j_img, i_xyz))
1103 CALL dbt_copy(t3c_der_k(i_img, j_img, i_xyz), t3c_der_j(i_img, j_img, i_xyz))
1104 END DO
1105 END DO
1106 END DO
1107 END IF
1108
1109 !Need the max l for each basis for libint and max nset, nco and nsgf for LIBXSMM contraction
1110 nbasis = SIZE(basis_i)
1111 max_nsgfi = 0
1112 max_nset = 0
1113 maxli = 0
1114 DO ibasis = 1, nbasis
1115 CALL get_gto_basis_set(gto_basis_set=basis_i(ibasis)%gto_basis_set, maxl=imax, &
1116 nset=iset, nsgf_set=nsgfi, npgf=npgfi)
1117 maxli = max(maxli, imax)
1118 max_nset = max(max_nset, iset)
1119 max_nsgfi = max(max_nsgfi, maxval(nsgfi))
1120 END DO
1121 max_ncoj = 0
1122 maxlj = 0
1123 DO ibasis = 1, nbasis
1124 CALL get_gto_basis_set(gto_basis_set=basis_j(ibasis)%gto_basis_set, maxl=imax, &
1125 nset=jset, nsgf_set=nsgfj, npgf=npgfj)
1126 maxlj = max(maxlj, imax)
1127 max_nset = max(max_nset, jset)
1128 max_ncoj = max(max_ncoj, maxval(npgfj)*ncoset(maxlj))
1129 END DO
1130 maxlk = 0
1131 DO ibasis = 1, nbasis
1132 CALL get_gto_basis_set(gto_basis_set=basis_k(ibasis)%gto_basis_set, maxl=imax, &
1133 nset=kset, nsgf_set=nsgfk, npgf=npgfk)
1134 maxlk = max(maxlk, imax)
1135 max_nset = max(max_nset, kset)
1136 END DO
1137 m_max = maxli + maxlj + maxlk + 1
1138
1139 !To minimize expensive memory ops and generally optimize contraction, pre-allocate
1140 !contiguous sphi arrays (and transposed in the case of sphi_i)
1141
1142 NULLIFY (tspj, spi, spk)
1143 ALLOCATE (spi(max_nset, nbasis), tspj(max_nset, nbasis), spk(max_nset, nbasis))
1144
1145 DO ibasis = 1, nbasis
1146 DO iset = 1, max_nset
1147 NULLIFY (spi(iset, ibasis)%array)
1148 NULLIFY (tspj(iset, ibasis)%array)
1149 NULLIFY (spk(iset, ibasis)%array)
1150 END DO
1151 END DO
1152
1153 DO ilist = 1, 3
1154 DO ibasis = 1, nbasis
1155 IF (ilist == 1) basis_set => basis_i(ibasis)%gto_basis_set
1156 IF (ilist == 2) basis_set => basis_j(ibasis)%gto_basis_set
1157 IF (ilist == 3) basis_set => basis_k(ibasis)%gto_basis_set
1158
1159 DO iset = 1, basis_set%nset
1160
1161 ncoi = basis_set%npgf(iset)*ncoset(basis_set%lmax(iset))
1162 sgfi = basis_set%first_sgf(1, iset)
1163 egfi = sgfi + basis_set%nsgf_set(iset) - 1
1164
1165 IF (ilist == 1) THEN
1166 ALLOCATE (spi(iset, ibasis)%array(ncoi, basis_set%nsgf_set(iset)))
1167 spi(iset, ibasis)%array(:, :) = basis_set%sphi(1:ncoi, sgfi:egfi)
1168
1169 ELSE IF (ilist == 2) THEN
1170 ALLOCATE (tspj(iset, ibasis)%array(basis_set%nsgf_set(iset), ncoi))
1171 tspj(iset, ibasis)%array(:, :) = transpose(basis_set%sphi(1:ncoi, sgfi:egfi))
1172
1173 ELSE
1174 ALLOCATE (spk(iset, ibasis)%array(ncoi, basis_set%nsgf_set(iset)))
1175 spk(iset, ibasis)%array(:, :) = basis_set%sphi(1:ncoi, sgfi:egfi)
1176 END IF
1177
1178 END DO !iset
1179 END DO !ibasis
1180 END DO !ilist
1181
1182 !Init the truncated Coulomb operator
1183 IF (op_ij == do_potential_truncated .OR. op_jk == do_potential_truncated) THEN
1184
1185 IF (m_max > get_lmax_init()) THEN
1186 IF (para_env%mepos == 0) THEN
1187 CALL open_file(unit_number=unit_id, file_name=potential_parameter%filename)
1188 END IF
1189 CALL init(m_max, unit_id, para_env%mepos, para_env)
1190 IF (para_env%mepos == 0) THEN
1191 CALL close_file(unit_id)
1192 END IF
1193 END IF
1194 END IF
1195
1196 CALL init_md_ftable(nmax=m_max)
1197
1198 IF (do_kpoints_prv) THEN
1199 kp_index_lbounds = lbound(cell_to_index)
1200 kp_index_ubounds = ubound(cell_to_index)
1201 END IF
1202
1203 nthread = 1
1204!$ nthread = omp_get_max_threads()
1205
1206!$OMP PARALLEL DEFAULT(NONE) &
1207!$OMP SHARED (nthread,do_kpoints_prv,kp_index_lbounds,kp_index_ubounds,maxli,maxlk,maxlj,bounds_i,&
1208!$OMP bounds_j,bounds_k,nimg,basis_i,basis_j,basis_k,dr_ij,dr_jk,dr_ik,ncoset,op_pos_prv,&
1209!$OMP potential_parameter,der_eps,tspj,spi,spk,cell_to_index,RI_range,natom,nl_3c,&
1210!$OMP t3c_der_i,t3c_der_k,t3c_der_j,ncell_RI,img_to_RI_cell_prv,do_hfx_kpoints_prv) &
1211!$OMP PRIVATE (lib,nl_3c_iter,ikind,jkind,kkind,iatom,jatom,katom,rij,rjk,rik,cell_j,cell_k,&
1212!$OMP prefac,jcell,kcell,first_sgf_i,lmax_i,lmin_i,npgfi,nseti,nsgfi,rpgf_i,set_radius_i,&
1213!$OMP sphi_i,zeti,kind_radius_i,first_sgf_j,lmax_j,lmin_j,npgfj,nsetj,nsgfj,rpgf_j,&
1214!$OMP set_radius_j,sphi_j,zetj,kind_radius_j,first_sgf_k,lmax_k,lmin_k,npgfk,nsetk,nsgfk,&
1215!$OMP rpgf_k,set_radius_k,sphi_k,zetk,kind_radius_k,djk,dij,dik,ncoi,ncoj,ncok,sgfi,sgfj,&
1216!$OMP sgfk,dijk_j,dijk_k,ri,rj,rk,max_contraction_i,max_contraction_j,blk_idx,&
1217!$OMP max_contraction_k,iset,jset,kset,block_t_i,blk_size,dijk_contr,cpp_buffer,ccp_buffer,&
1218!$OMP block_start_j,block_end_j,block_start_k,block_end_k,block_start_i,block_end_i,found,&
1219!$OMP dummy_block_t,sp,handle2,mepos,bo,block_t_k,der_ext_i,der_ext_j,der_ext_k,tmp_ijk_i,&
1220!$OMP block_k_not_zero,der_k_zero,skip,der_j_zero,block_t_j,block_j_not_zero,tmp_ijk_j,i)
1221
1222 mepos = 0
1223!$ mepos = omp_get_thread_num()
1224
1225 CALL cp_libint_init_3eri1(lib, max(maxli, maxlj, maxlk))
1226 CALL cp_libint_set_contrdepth(lib, 1)
1227 CALL neighbor_list_3c_iterator_create(nl_3c_iter, nl_3c)
1228
1229 !We split the provided bounds among the threads such that each threads works on a different set of atoms
1230 IF (PRESENT(bounds_i)) THEN
1231 bo = get_limit(bounds_i(2) - bounds_i(1) + 1, nthread, mepos)
1232 bo(:) = bo(:) + bounds_i(1) - 1
1233 CALL nl_3c_iter_set_bounds(nl_3c_iter, bo, bounds_j, bounds_k)
1234 ELSE IF (PRESENT(bounds_j)) THEN
1235 bo = get_limit(bounds_j(2) - bounds_j(1) + 1, nthread, mepos)
1236 bo(:) = bo(:) + bounds_j(1) - 1
1237 CALL nl_3c_iter_set_bounds(nl_3c_iter, bounds_i, bo, bounds_k)
1238 ELSE IF (PRESENT(bounds_k)) THEN
1239 bo = get_limit(bounds_k(2) - bounds_k(1) + 1, nthread, mepos)
1240 bo(:) = bo(:) + bounds_k(1) - 1
1241 CALL nl_3c_iter_set_bounds(nl_3c_iter, bounds_i, bounds_j, bo)
1242 ELSE
1243 bo = get_limit(natom, nthread, mepos)
1244 CALL nl_3c_iter_set_bounds(nl_3c_iter, bo, bounds_j, bounds_k)
1245 END IF
1246
1247 skip = .false.
1248 IF (bo(1) > bo(2)) skip = .true.
1249
1250 DO WHILE (neighbor_list_3c_iterate(nl_3c_iter) == 0)
1251 CALL get_3c_iterator_info(nl_3c_iter, ikind=ikind, jkind=jkind, kkind=kkind, &
1252 iatom=iatom, jatom=jatom, katom=katom, &
1253 rij=rij, rjk=rjk, rik=rik, cell_j=cell_j, cell_k=cell_k)
1254 IF (skip) EXIT
1255
1256 djk = norm2(rjk)
1257 dij = norm2(rij)
1258 dik = norm2(rik)
1259
1260 IF (do_kpoints_prv) THEN
1261 prefac = 0.5_dp
1262 ELSEIF (nl_3c%sym == symmetric_jk) THEN
1263 IF (jatom == katom) THEN
1264 prefac = 0.5_dp
1265 ELSE
1266 prefac = 1.0_dp
1267 END IF
1268 ELSE
1269 prefac = 1.0_dp
1270 END IF
1271 IF (do_hfx_kpoints_prv) prefac = 1.0_dp
1272
1273 IF (do_kpoints_prv) THEN
1274
1275 IF (any([cell_j(1), cell_j(2), cell_j(3)] < kp_index_lbounds) .OR. &
1276 any([cell_j(1), cell_j(2), cell_j(3)] > kp_index_ubounds)) cycle
1277
1278 jcell = cell_to_index(cell_j(1), cell_j(2), cell_j(3))
1279 IF (jcell > nimg .OR. jcell < 1) cycle
1280
1281 IF (any([cell_k(1), cell_k(2), cell_k(3)] < kp_index_lbounds) .OR. &
1282 any([cell_k(1), cell_k(2), cell_k(3)] > kp_index_ubounds)) cycle
1283
1284 kcell = cell_to_index(cell_k(1), cell_k(2), cell_k(3))
1285 IF (kcell > nimg .OR. kcell < 1) cycle
1286 !In case of HFX k-points, we only consider P^k if d_ik <= RI_range
1287 IF (do_hfx_kpoints_prv) THEN
1288 IF (dik > ri_range) cycle
1289 kcell = img_to_ri_cell_prv(kcell)
1290 END IF
1291 ELSE
1292 jcell = 1; kcell = 1
1293 END IF
1294
1295 blk_idx = [iatom, jatom, katom]
1296 IF (do_hfx_kpoints_prv) THEN
1297 blk_idx(3) = (kcell - 1)*natom + katom
1298 kcell = 1
1299 END IF
1300
1301 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, first_sgf=first_sgf_i, lmax=lmax_i, lmin=lmin_i, &
1302 npgf=npgfi, nset=nseti, nsgf_set=nsgfi, pgf_radius=rpgf_i, set_radius=set_radius_i, &
1303 sphi=sphi_i, zet=zeti, kind_radius=kind_radius_i)
1304
1305 CALL get_gto_basis_set(basis_j(jkind)%gto_basis_set, first_sgf=first_sgf_j, lmax=lmax_j, lmin=lmin_j, &
1306 npgf=npgfj, nset=nsetj, nsgf_set=nsgfj, pgf_radius=rpgf_j, set_radius=set_radius_j, &
1307 sphi=sphi_j, zet=zetj, kind_radius=kind_radius_j)
1308
1309 CALL get_gto_basis_set(basis_k(kkind)%gto_basis_set, first_sgf=first_sgf_k, lmax=lmax_k, lmin=lmin_k, &
1310 npgf=npgfk, nset=nsetk, nsgf_set=nsgfk, pgf_radius=rpgf_k, set_radius=set_radius_k, &
1311 sphi=sphi_k, zet=zetk, kind_radius=kind_radius_k)
1312
1313 IF (kind_radius_j + kind_radius_i + dr_ij < dij) cycle
1314 IF (kind_radius_j + kind_radius_k + dr_jk < djk) cycle
1315 IF (kind_radius_k + kind_radius_i + dr_ik < dik) cycle
1316
1317 ALLOCATE (max_contraction_i(nseti))
1318 max_contraction_i = 0.0_dp
1319 DO iset = 1, nseti
1320 sgfi = first_sgf_i(1, iset)
1321 max_contraction_i(iset) = maxval((/(sum(abs(sphi_i(:, i))), i=sgfi, sgfi + nsgfi(iset) - 1)/))
1322 END DO
1323
1324 ALLOCATE (max_contraction_j(nsetj))
1325 max_contraction_j = 0.0_dp
1326 DO jset = 1, nsetj
1327 sgfj = first_sgf_j(1, jset)
1328 max_contraction_j(jset) = maxval((/(sum(abs(sphi_j(:, i))), i=sgfj, sgfj + nsgfj(jset) - 1)/))
1329 END DO
1330
1331 ALLOCATE (max_contraction_k(nsetk))
1332 max_contraction_k = 0.0_dp
1333 DO kset = 1, nsetk
1334 sgfk = first_sgf_k(1, kset)
1335 max_contraction_k(kset) = maxval((/(sum(abs(sphi_k(:, i))), i=sgfk, sgfk + nsgfk(kset) - 1)/))
1336 END DO
1337
1338 CALL dbt_blk_sizes(t3c_der_i(jcell, kcell, 1), blk_idx, blk_size)
1339
1340 ALLOCATE (block_t_i(blk_size(2), blk_size(3), blk_size(1), 3))
1341 ALLOCATE (block_t_j(blk_size(2), blk_size(3), blk_size(1), 3))
1342 ALLOCATE (block_t_k(blk_size(2), blk_size(3), blk_size(1), 3))
1343
1344 block_t_i = 0.0_dp
1345 block_t_j = 0.0_dp
1346 block_t_k = 0.0_dp
1347 block_j_not_zero = .false.
1348 block_k_not_zero = .false.
1349
1350 DO iset = 1, nseti
1351
1352 DO jset = 1, nsetj
1353
1354 IF (set_radius_j(jset) + set_radius_i(iset) + dr_ij < dij) cycle
1355
1356 DO kset = 1, nsetk
1357
1358 IF (set_radius_j(jset) + set_radius_k(kset) + dr_jk < djk) cycle
1359 IF (set_radius_k(kset) + set_radius_i(iset) + dr_ik < dik) cycle
1360
1361 ncoi = npgfi(iset)*ncoset(lmax_i(iset))
1362 ncoj = npgfj(jset)*ncoset(lmax_j(jset))
1363 ncok = npgfk(kset)*ncoset(lmax_k(kset))
1364
1365 sgfi = first_sgf_i(1, iset)
1366 sgfj = first_sgf_j(1, jset)
1367 sgfk = first_sgf_k(1, kset)
1368
1369 IF (ncoj*ncok*ncoi > 0) THEN
1370 ALLOCATE (dijk_j(ncoj, ncok, ncoi, 3))
1371 ALLOCATE (dijk_k(ncoj, ncok, ncoi, 3))
1372 dijk_j(:, :, :, :) = 0.0_dp
1373 dijk_k(:, :, :, :) = 0.0_dp
1374
1375 der_j_zero = .false.
1376 der_k_zero = .false.
1377
1378 !need positions for libint. Only relative positions are needed => set ri to 0.0
1379 ri = 0.0_dp
1380 rj = rij ! ri + rij
1381 rk = rik ! ri + rik
1382
1383 IF (op_pos_prv == 1) THEN
1384 CALL eri_3center_derivs(dijk_j, dijk_k, &
1385 lmin_j(jset), lmax_j(jset), npgfj(jset), zetj(:, jset), rpgf_j(:, jset), rj, &
1386 lmin_k(kset), lmax_k(kset), npgfk(kset), zetk(:, kset), rpgf_k(:, kset), rk, &
1387 lmin_i(iset), lmax_i(iset), npgfi(iset), zeti(:, iset), rpgf_i(:, iset), ri, &
1388 djk, dij, dik, lib, potential_parameter, &
1389 der_abc_1_ext=der_ext_j, der_abc_2_ext=der_ext_k)
1390 ELSE
1391 ALLOCATE (tmp_ijk_i(ncoi, ncoj, ncok, 3))
1392 ALLOCATE (tmp_ijk_j(ncoi, ncoj, ncok, 3))
1393 tmp_ijk_i(:, :, :, :) = 0.0_dp
1394 tmp_ijk_j(:, :, :, :) = 0.0_dp
1395
1396 CALL eri_3center_derivs(tmp_ijk_i, tmp_ijk_j, &
1397 lmin_i(iset), lmax_i(iset), npgfi(iset), zeti(:, iset), rpgf_i(:, iset), ri, &
1398 lmin_j(jset), lmax_j(jset), npgfj(jset), zetj(:, jset), rpgf_j(:, jset), rj, &
1399 lmin_k(kset), lmax_k(kset), npgfk(kset), zetk(:, kset), rpgf_k(:, kset), rk, &
1400 dij, dik, djk, lib, potential_parameter, &
1401 der_abc_1_ext=der_ext_i, der_abc_2_ext=der_ext_j)
1402
1403 !TODO: is that inefficient?
1404 der_ext_k = 0
1405 DO i_xyz = 1, 3
1406 DO i = 1, ncoi
1407 dijk_j(:, :, i, i_xyz) = tmp_ijk_j(i, :, :, i_xyz)
1408 dijk_k(:, :, i, i_xyz) = -(dijk_j(:, :, i, i_xyz) + tmp_ijk_i(i, :, :, i_xyz))
1409 der_ext_k(i_xyz) = max(der_ext_k(i_xyz), maxval(abs(dijk_k(:, :, i, i_xyz))))
1410 END DO
1411 END DO
1412 DEALLOCATE (tmp_ijk_i, tmp_ijk_j)
1413
1414 END IF
1415
1416 IF (PRESENT(der_eps)) THEN
1417 DO i_xyz = 1, 3
1418 IF (der_eps > der_ext_j(i_xyz)*(max_contraction_i(iset)* &
1419 max_contraction_j(jset)* &
1420 max_contraction_k(kset))) THEN
1421 der_j_zero(i_xyz) = .true.
1422 END IF
1423 END DO
1424
1425 DO i_xyz = 1, 3
1426 IF (der_eps > der_ext_k(i_xyz)*(max_contraction_i(iset)* &
1427 max_contraction_j(jset)* &
1428 max_contraction_k(kset))) THEN
1429 der_k_zero(i_xyz) = .true.
1430 END IF
1431 END DO
1432 IF (all(der_j_zero) .AND. all(der_k_zero)) THEN
1433 DEALLOCATE (dijk_j, dijk_k)
1434 cycle
1435 END IF
1436 END IF
1437
1438 ALLOCATE (dijk_contr(nsgfj(jset), nsgfk(kset), nsgfi(iset)))
1439
1440 block_start_j = sgfj
1441 block_end_j = sgfj + nsgfj(jset) - 1
1442 block_start_k = sgfk
1443 block_end_k = sgfk + nsgfk(kset) - 1
1444 block_start_i = sgfi
1445 block_end_i = sgfi + nsgfi(iset) - 1
1446
1447 DO i_xyz = 1, 3
1448 IF (der_j_zero(i_xyz)) cycle
1449
1450 block_j_not_zero(i_xyz) = .true.
1451 CALL abc_contract_xsmm(dijk_contr, dijk_j(:, :, :, i_xyz), tspj(jset, jkind)%array, &
1452 spk(kset, kkind)%array, spi(iset, ikind)%array, &
1453 ncoj, ncok, ncoi, nsgfj(jset), nsgfk(kset), &
1454 nsgfi(iset), cpp_buffer, ccp_buffer, prefac)
1455
1456 block_t_j(block_start_j:block_end_j, &
1457 block_start_k:block_end_k, &
1458 block_start_i:block_end_i, i_xyz) = &
1459 block_t_j(block_start_j:block_end_j, &
1460 block_start_k:block_end_k, &
1461 block_start_i:block_end_i, i_xyz) + &
1462 dijk_contr(:, :, :)
1463
1464 END DO
1465
1466 DO i_xyz = 1, 3
1467 IF (der_k_zero(i_xyz)) cycle
1468
1469 block_k_not_zero(i_xyz) = .true.
1470 CALL abc_contract_xsmm(dijk_contr, dijk_k(:, :, :, i_xyz), tspj(jset, jkind)%array, &
1471 spk(kset, kkind)%array, spi(iset, ikind)%array, &
1472 ncoj, ncok, ncoi, nsgfj(jset), nsgfk(kset), &
1473 nsgfi(iset), cpp_buffer, ccp_buffer, prefac)
1474
1475 block_t_k(block_start_j:block_end_j, &
1476 block_start_k:block_end_k, &
1477 block_start_i:block_end_i, i_xyz) = &
1478 block_t_k(block_start_j:block_end_j, &
1479 block_start_k:block_end_k, &
1480 block_start_i:block_end_i, i_xyz) + &
1481 dijk_contr(:, :, :)
1482
1483 END DO
1484
1485 DEALLOCATE (dijk_j, dijk_k, dijk_contr)
1486 END IF ! number of triples > 0
1487 END DO
1488 END DO
1489 END DO
1490
1491 CALL timeset(routinen//"_put_dbcsr", handle2)
1492!$OMP CRITICAL
1493 sp = shape(block_t_i(:, :, :, 1))
1494 sp([2, 3, 1]) = sp
1495
1496 DO i_xyz = 1, 3
1497 !Derivatives wrt to center i can be obtained by translational invariance
1498 IF ((.NOT. block_j_not_zero(i_xyz)) .AND. (.NOT. block_k_not_zero(i_xyz))) cycle
1499 block_t_i(:, :, :, i_xyz) = -(block_t_j(:, :, :, i_xyz) + block_t_k(:, :, :, i_xyz))
1500
1501 CALL dbt_put_block(t3c_der_i(jcell, kcell, i_xyz), blk_idx, sp, &
1502 reshape(block_t_i(:, :, :, i_xyz), shape=sp, order=[2, 3, 1]), &
1503 summation=.true.)
1504 END DO
1505
1506 sp = shape(block_t_k(:, :, :, 1))
1507 sp([2, 3, 1]) = sp
1508
1509 DO i_xyz = 1, 3
1510 IF (.NOT. block_k_not_zero(i_xyz)) cycle
1511 CALL dbt_put_block(t3c_der_k(jcell, kcell, i_xyz), blk_idx, sp, &
1512 reshape(block_t_k(:, :, :, i_xyz), shape=sp, order=[2, 3, 1]), &
1513 summation=.true.)
1514 END DO
1515!$OMP END CRITICAL
1516
1517 IF (nl_3c%sym == symmetric_jk) THEN
1518 sp = shape(block_t_j(:, :, :, 1))
1519 sp([2, 3, 1]) = sp
1520!$OMP CRITICAL
1521 DO i_xyz = 1, 3
1522 IF (.NOT. block_j_not_zero(i_xyz)) cycle
1523 CALL dbt_put_block(t3c_der_j(jcell, kcell, i_xyz), blk_idx, sp, &
1524 reshape(block_t_j(:, :, :, i_xyz), shape=sp, order=[2, 3, 1]), &
1525 summation=.true.)
1526 END DO
1527!$OMP END CRITICAL
1528 END IF
1529
1530 CALL timestop(handle2)
1531
1532 DEALLOCATE (block_t_i, block_t_j, block_t_k)
1533 DEALLOCATE (max_contraction_i, max_contraction_j, max_contraction_k)
1534 END DO
1535
1536 IF (ALLOCATED(ccp_buffer)) DEALLOCATE (ccp_buffer)
1537 IF (ALLOCATED(cpp_buffer)) DEALLOCATE (cpp_buffer)
1538
1539 CALL cp_libint_cleanup_3eri1(lib)
1540 CALL neighbor_list_3c_iterator_destroy(nl_3c_iter)
1541!$OMP END PARALLEL
1542
1543 IF (do_kpoints_prv .AND. .NOT. do_hfx_kpoints_prv) THEN
1544 DO i_xyz = 1, 3
1545 DO kcell = 1, nimg
1546 DO jcell = 1, nimg
1547 ! need half of filter eps because afterwards we add transposed tensor
1548 CALL dbt_filter(t3c_der_i(jcell, kcell, i_xyz), filter_eps/2)
1549 CALL dbt_filter(t3c_der_k(jcell, kcell, i_xyz), filter_eps/2)
1550 END DO
1551 END DO
1552 END DO
1553
1554 ELSEIF (nl_3c%sym == symmetric_jk) THEN
1555 !Add the transpose of t3c_der_j to t3c_der_k to get the fully populated tensor
1556 CALL dbt_create(t3c_der_k(1, 1, 1), t3c_tmp)
1557 DO i_xyz = 1, 3
1558 DO kcell = 1, nimg
1559 DO jcell = 1, nimg
1560 CALL dbt_copy(t3c_der_j(jcell, kcell, i_xyz), t3c_der_k(jcell, kcell, i_xyz), &
1561 order=[1, 3, 2], move_data=.true., summation=.true.)
1562 CALL dbt_filter(t3c_der_k(jcell, kcell, i_xyz), filter_eps)
1563
1564 CALL dbt_copy(t3c_der_i(jcell, kcell, i_xyz), t3c_tmp)
1565 CALL dbt_copy(t3c_tmp, t3c_der_i(jcell, kcell, i_xyz), &
1566 order=[1, 3, 2], move_data=.true., summation=.true.)
1567 CALL dbt_filter(t3c_der_i(jcell, kcell, i_xyz), filter_eps)
1568 END DO
1569 END DO
1570 END DO
1571 CALL dbt_destroy(t3c_tmp)
1572
1573 ELSEIF (nl_3c%sym == symmetric_none) THEN
1574 DO i_xyz = 1, 3
1575 DO kcell = 1, ncell_ri
1576 DO jcell = 1, nimg
1577 CALL dbt_filter(t3c_der_i(jcell, kcell, i_xyz), filter_eps)
1578 CALL dbt_filter(t3c_der_k(jcell, kcell, i_xyz), filter_eps)
1579 END DO
1580 END DO
1581 END DO
1582 ELSE
1583 cpabort("requested symmetric case not implemented")
1584 END IF
1585
1586 IF (nl_3c%sym == symmetric_jk) THEN
1587 DO i_xyz = 1, 3
1588 DO j_img = 1, nimg
1589 DO i_img = 1, nimg
1590 CALL dbt_destroy(t3c_der_j(i_img, j_img, i_xyz))
1591 END DO
1592 END DO
1593 END DO
1594 END IF
1595
1596 DO iset = 1, max_nset
1597 DO ibasis = 1, nbasis
1598 IF (ASSOCIATED(spi(iset, ibasis)%array)) DEALLOCATE (spi(iset, ibasis)%array)
1599 IF (ASSOCIATED(tspj(iset, ibasis)%array)) DEALLOCATE (tspj(iset, ibasis)%array)
1600 IF (ASSOCIATED(spk(iset, ibasis)%array)) DEALLOCATE (spk(iset, ibasis)%array)
1601 END DO
1602 END DO
1603
1604 DEALLOCATE (spi, tspj, spk)
1605
1606 CALL timestop(handle)
1607 END SUBROUTINE build_3c_derivatives
1608
1609! **************************************************************************************************
1610!> \brief Calculates the 3c virial contributions on the fly
1611!> \param work_virial ...
1612!> \param t3c_trace the tensor with which the trace should be taken
1613!> \param pref ...
1614!> \param qs_env ...
1615!> \param nl_3c 3-center neighborlist, with a distribution matching that of t3c_trace
1616!> \param basis_i ...
1617!> \param basis_j ...
1618!> \param basis_k ...
1619!> \param potential_parameter ...
1620!> \param der_eps neglect integrals smaller than der_eps
1621!> \param op_pos operator position.
1622!> 1: calculate (i|jk) integrals,
1623!> 2: calculate (ij|k) integrals
1624!> this routine requires that libint has been static initialised somewhere else
1625! **************************************************************************************************
1626 SUBROUTINE calc_3c_virial(work_virial, t3c_trace, pref, qs_env, &
1627 nl_3c, basis_i, basis_j, basis_k, &
1628 potential_parameter, der_eps, op_pos)
1629
1630 REAL(dp), DIMENSION(3, 3), INTENT(INOUT) :: work_virial
1631 TYPE(dbt_type), INTENT(INOUT) :: t3c_trace
1632 REAL(kind=dp), INTENT(IN) :: pref
1633 TYPE(qs_environment_type), POINTER :: qs_env
1634 TYPE(neighbor_list_3c_type), INTENT(INOUT) :: nl_3c
1635 TYPE(gto_basis_set_p_type), DIMENSION(:) :: basis_i, basis_j, basis_k
1636 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
1637 REAL(kind=dp), INTENT(IN), OPTIONAL :: der_eps
1638 INTEGER, INTENT(IN), OPTIONAL :: op_pos
1639
1640 CHARACTER(LEN=*), PARAMETER :: routinen = 'calc_3c_virial'
1641
1642 INTEGER :: block_end_i, block_end_j, block_end_k, block_start_i, block_start_j, &
1643 block_start_k, egfi, handle, i, i_xyz, iatom, ibasis, ikind, ilist, imax, iset, j_xyz, &
1644 jatom, jkind, jset, katom, kkind, kset, m_max, max_ncoj, max_nset, max_nsgfi, maxli, &
1645 maxlj, maxlk, mepos, natom, nbasis, ncoi, ncoj, ncok, nseti, nsetj, nsetk, nthread, &
1646 op_ij, op_jk, op_pos_prv, sgfi, sgfj, sgfk, unit_id
1647 INTEGER, DIMENSION(2) :: bo
1648 INTEGER, DIMENSION(3) :: blk_size, sp
1649 INTEGER, DIMENSION(:), POINTER :: lmax_i, lmax_j, lmax_k, lmin_i, lmin_j, &
1650 lmin_k, npgfi, npgfj, npgfk, nsgfi, &
1651 nsgfj, nsgfk
1652 INTEGER, DIMENSION(:, :), POINTER :: first_sgf_i, first_sgf_j, first_sgf_k
1653 LOGICAL :: found, skip
1654 LOGICAL, DIMENSION(3) :: block_j_not_zero, block_k_not_zero, &
1655 der_j_zero, der_k_zero
1656 REAL(dp) :: force
1657 REAL(dp), DIMENSION(3) :: der_ext_i, der_ext_j, der_ext_k
1658 REAL(kind=dp) :: dij, dik, djk, dr_ij, dr_ik, dr_jk, &
1659 kind_radius_i, kind_radius_j, &
1660 kind_radius_k
1661 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ccp_buffer, cpp_buffer, &
1662 max_contraction_i, max_contraction_j, &
1663 max_contraction_k
1664 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: ablock, dijk_contr, tmp_block
1665 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: block_t_i, block_t_j, block_t_k, dijk_j, &
1666 dijk_k
1667 REAL(kind=dp), DIMENSION(3) :: ri, rij, rik, rj, rjk, rk, scoord
1668 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_i, set_radius_j, set_radius_k
1669 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgf_i, rpgf_j, rpgf_k, sphi_i, sphi_j, &
1670 sphi_k, zeti, zetj, zetk
1671 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1672 TYPE(cell_type), POINTER :: cell
1673 TYPE(cp_2d_r_p_type), DIMENSION(:, :), POINTER :: spi, spk, tspj
1674 TYPE(cp_libint_t) :: lib
1675 TYPE(dft_control_type), POINTER :: dft_control
1676 TYPE(gto_basis_set_type), POINTER :: basis_set
1677 TYPE(mp_para_env_type), POINTER :: para_env
1678 TYPE(neighbor_list_3c_iterator_type) :: nl_3c_iter
1679 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1680 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1681
1682 CALL timeset(routinen, handle)
1683
1684 op_ij = do_potential_id; op_jk = do_potential_id
1685
1686 IF (PRESENT(op_pos)) THEN
1687 op_pos_prv = op_pos
1688 ELSE
1689 op_pos_prv = 1
1690 END IF
1691 cpassert(op_pos == 1)
1692 cpassert(.NOT. nl_3c%sym == symmetric_jk)
1693
1694 SELECT CASE (op_pos_prv)
1695 CASE (1)
1696 op_ij = potential_parameter%potential_type
1697 CASE (2)
1698 op_jk = potential_parameter%potential_type
1699 END SELECT
1700
1701 dr_ij = 0.0_dp; dr_jk = 0.0_dp; dr_ik = 0.0_dp
1702
1703 IF (op_ij == do_potential_truncated .OR. op_ij == do_potential_short) THEN
1704 dr_ij = potential_parameter%cutoff_radius*cutoff_screen_factor
1705 dr_ik = potential_parameter%cutoff_radius*cutoff_screen_factor
1706 ELSEIF (op_ij == do_potential_coulomb) THEN
1707 dr_ij = 1000000.0_dp
1708 dr_ik = 1000000.0_dp
1709 END IF
1710
1711 IF (op_jk == do_potential_truncated .OR. op_jk == do_potential_short) THEN
1712 dr_jk = potential_parameter%cutoff_radius*cutoff_screen_factor
1713 dr_ik = potential_parameter%cutoff_radius*cutoff_screen_factor
1714 ELSEIF (op_jk == do_potential_coulomb) THEN
1715 dr_jk = 1000000.0_dp
1716 dr_ik = 1000000.0_dp
1717 END IF
1718
1719 NULLIFY (qs_kind_set, atomic_kind_set)
1720
1721 ! get stuff
1722 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
1723 natom=natom, dft_control=dft_control, para_env=para_env, &
1724 particle_set=particle_set, cell=cell)
1725
1726 !Need the max l for each basis for libint and max nset, nco and nsgf for LIBXSMM contraction
1727 nbasis = SIZE(basis_i)
1728 max_nsgfi = 0
1729 max_nset = 0
1730 maxli = 0
1731 DO ibasis = 1, nbasis
1732 CALL get_gto_basis_set(gto_basis_set=basis_i(ibasis)%gto_basis_set, maxl=imax, &
1733 nset=iset, nsgf_set=nsgfi, npgf=npgfi)
1734 maxli = max(maxli, imax)
1735 max_nset = max(max_nset, iset)
1736 max_nsgfi = max(max_nsgfi, maxval(nsgfi))
1737 END DO
1738 max_ncoj = 0
1739 maxlj = 0
1740 DO ibasis = 1, nbasis
1741 CALL get_gto_basis_set(gto_basis_set=basis_j(ibasis)%gto_basis_set, maxl=imax, &
1742 nset=jset, nsgf_set=nsgfj, npgf=npgfj)
1743 maxlj = max(maxlj, imax)
1744 max_nset = max(max_nset, jset)
1745 max_ncoj = max(max_ncoj, maxval(npgfj)*ncoset(maxlj))
1746 END DO
1747 maxlk = 0
1748 DO ibasis = 1, nbasis
1749 CALL get_gto_basis_set(gto_basis_set=basis_k(ibasis)%gto_basis_set, maxl=imax, &
1750 nset=kset, nsgf_set=nsgfk, npgf=npgfk)
1751 maxlk = max(maxlk, imax)
1752 max_nset = max(max_nset, kset)
1753 END DO
1754 m_max = maxli + maxlj + maxlk + 1
1755
1756 !To minimize expensive memory opsand generally optimize contraction, pre-allocate
1757 !contiguous sphi arrays (and transposed in the cas of sphi_i)
1758
1759 NULLIFY (tspj, spi, spk)
1760 ALLOCATE (spi(max_nset, nbasis), tspj(max_nset, nbasis), spk(max_nset, nbasis))
1761
1762 DO ibasis = 1, nbasis
1763 DO iset = 1, max_nset
1764 NULLIFY (spi(iset, ibasis)%array)
1765 NULLIFY (tspj(iset, ibasis)%array)
1766
1767 NULLIFY (spk(iset, ibasis)%array)
1768 END DO
1769 END DO
1770
1771 DO ilist = 1, 3
1772 DO ibasis = 1, nbasis
1773 IF (ilist == 1) basis_set => basis_i(ibasis)%gto_basis_set
1774 IF (ilist == 2) basis_set => basis_j(ibasis)%gto_basis_set
1775 IF (ilist == 3) basis_set => basis_k(ibasis)%gto_basis_set
1776
1777 DO iset = 1, basis_set%nset
1778
1779 ncoi = basis_set%npgf(iset)*ncoset(basis_set%lmax(iset))
1780 sgfi = basis_set%first_sgf(1, iset)
1781 egfi = sgfi + basis_set%nsgf_set(iset) - 1
1782
1783 IF (ilist == 1) THEN
1784 ALLOCATE (spi(iset, ibasis)%array(ncoi, basis_set%nsgf_set(iset)))
1785 spi(iset, ibasis)%array(:, :) = basis_set%sphi(1:ncoi, sgfi:egfi)
1786
1787 ELSE IF (ilist == 2) THEN
1788 ALLOCATE (tspj(iset, ibasis)%array(basis_set%nsgf_set(iset), ncoi))
1789 tspj(iset, ibasis)%array(:, :) = transpose(basis_set%sphi(1:ncoi, sgfi:egfi))
1790
1791 ELSE
1792 ALLOCATE (spk(iset, ibasis)%array(ncoi, basis_set%nsgf_set(iset)))
1793 spk(iset, ibasis)%array(:, :) = basis_set%sphi(1:ncoi, sgfi:egfi)
1794 END IF
1795
1796 END DO !iset
1797 END DO !ibasis
1798 END DO !ilist
1799
1800 !Init the truncated Coulomb operator
1801 IF (op_ij == do_potential_truncated .OR. op_jk == do_potential_truncated) THEN
1802
1803 IF (m_max > get_lmax_init()) THEN
1804 IF (para_env%mepos == 0) THEN
1805 CALL open_file(unit_number=unit_id, file_name=potential_parameter%filename)
1806 END IF
1807 CALL init(m_max, unit_id, para_env%mepos, para_env)
1808 IF (para_env%mepos == 0) THEN
1809 CALL close_file(unit_id)
1810 END IF
1811 END IF
1812 END IF
1813
1814 CALL init_md_ftable(nmax=m_max)
1815
1816 nthread = 1
1817!$ nthread = omp_get_max_threads()
1818
1819!$OMP PARALLEL DEFAULT(NONE) &
1820!$OMP SHARED (nthread,maxli,maxlk,maxlj,i,work_virial,pref,basis_i,basis_j,basis_k,dr_ij,dr_jk,dr_ik,&
1821!$OMP ncoset,potential_parameter,der_eps,tspj,spi,spk,natom,nl_3c,t3c_trace,cell,particle_set) &
1822!$OMP PRIVATE (lib,nl_3c_iter,ikind,jkind,kkind,iatom,jatom,katom,rij,rjk,rik,i_xyz,j_xyz,first_sgf_i,&
1823!$OMP lmax_i,lmin_i,npgfi,nseti,nsgfi,rpgf_i,set_radius_i,sphi_i,zeti,kind_radius_i,first_sgf_j,&
1824!$OMP lmax_j,lmin_j,npgfj,nsetj,nsgfj,rpgf_j,set_radius_j,sphi_j,zetj,kind_radius_j,first_sgf_k,&
1825!$OMP lmax_k,lmin_k,npgfk,nsetk,nsgfk,rpgf_k,set_radius_k,sphi_k,zetk,kind_radius_k,djk,dij,dik,&
1826!$OMP ncoi,ncoj,ncok,sgfi,sgfj,sgfk,dijk_j,dijk_k,ri,rj,rk,max_contraction_i,max_contraction_j,&
1827!$OMP tmp_block,max_contraction_k,iset,jset,kset,block_t_i,blk_size,dijk_contr,found,sp,mepos,&
1828!$OMP block_start_j,block_end_j,block_start_k,block_end_k,block_start_i,block_end_i,block_t_k,&
1829!$OMP bo,der_ext_i,der_ext_j,der_ext_k,ablock,force,scoord,skip,cpp_buffer,ccp_buffer,&
1830!$OMP block_k_not_zero,der_k_zero,der_j_zero,block_t_j,block_j_not_zero)
1831
1832 mepos = 0
1833!$ mepos = omp_get_thread_num()
1834
1835 CALL cp_libint_init_3eri1(lib, max(maxli, maxlj, maxlk))
1836 CALL cp_libint_set_contrdepth(lib, 1)
1837 CALL neighbor_list_3c_iterator_create(nl_3c_iter, nl_3c)
1838
1839 !We split the provided bounds among the threads such that each threads works on a different set of atoms
1840
1841 bo = get_limit(natom, nthread, mepos)
1842 CALL nl_3c_iter_set_bounds(nl_3c_iter, bounds_i=bo)
1843
1844 skip = .false.
1845 IF (bo(1) > bo(2)) skip = .true.
1846
1847 DO WHILE (neighbor_list_3c_iterate(nl_3c_iter) == 0)
1848 CALL get_3c_iterator_info(nl_3c_iter, ikind=ikind, jkind=jkind, kkind=kkind, &
1849 iatom=iatom, jatom=jatom, katom=katom, &
1850 rij=rij, rjk=rjk, rik=rik)
1851 IF (skip) EXIT
1852
1853 CALL dbt_get_block(t3c_trace, [iatom, jatom, katom], tmp_block, found)
1854 IF (.NOT. found) cycle
1855
1856 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, first_sgf=first_sgf_i, lmax=lmax_i, lmin=lmin_i, &
1857 npgf=npgfi, nset=nseti, nsgf_set=nsgfi, pgf_radius=rpgf_i, set_radius=set_radius_i, &
1858 sphi=sphi_i, zet=zeti, kind_radius=kind_radius_i)
1859
1860 CALL get_gto_basis_set(basis_j(jkind)%gto_basis_set, first_sgf=first_sgf_j, lmax=lmax_j, lmin=lmin_j, &
1861 npgf=npgfj, nset=nsetj, nsgf_set=nsgfj, pgf_radius=rpgf_j, set_radius=set_radius_j, &
1862 sphi=sphi_j, zet=zetj, kind_radius=kind_radius_j)
1863
1864 CALL get_gto_basis_set(basis_k(kkind)%gto_basis_set, first_sgf=first_sgf_k, lmax=lmax_k, lmin=lmin_k, &
1865 npgf=npgfk, nset=nsetk, nsgf_set=nsgfk, pgf_radius=rpgf_k, set_radius=set_radius_k, &
1866 sphi=sphi_k, zet=zetk, kind_radius=kind_radius_k)
1867
1868 djk = norm2(rjk)
1869 dij = norm2(rij)
1870 dik = norm2(rik)
1871
1872 IF (kind_radius_j + kind_radius_i + dr_ij < dij) cycle
1873 IF (kind_radius_j + kind_radius_k + dr_jk < djk) cycle
1874 IF (kind_radius_k + kind_radius_i + dr_ik < dik) cycle
1875
1876 ALLOCATE (max_contraction_i(nseti))
1877 max_contraction_i = 0.0_dp
1878 DO iset = 1, nseti
1879 sgfi = first_sgf_i(1, iset)
1880 max_contraction_i(iset) = maxval((/(sum(abs(sphi_i(:, i))), i=sgfi, sgfi + nsgfi(iset) - 1)/))
1881 END DO
1882
1883 ALLOCATE (max_contraction_j(nsetj))
1884 max_contraction_j = 0.0_dp
1885 DO jset = 1, nsetj
1886 sgfj = first_sgf_j(1, jset)
1887 max_contraction_j(jset) = maxval((/(sum(abs(sphi_j(:, i))), i=sgfj, sgfj + nsgfj(jset) - 1)/))
1888 END DO
1889
1890 ALLOCATE (max_contraction_k(nsetk))
1891 max_contraction_k = 0.0_dp
1892 DO kset = 1, nsetk
1893 sgfk = first_sgf_k(1, kset)
1894 max_contraction_k(kset) = maxval((/(sum(abs(sphi_k(:, i))), i=sgfk, sgfk + nsgfk(kset) - 1)/))
1895 END DO
1896
1897 CALL dbt_blk_sizes(t3c_trace, [iatom, jatom, katom], blk_size)
1898
1899 ALLOCATE (block_t_i(blk_size(2), blk_size(3), blk_size(1), 3))
1900 ALLOCATE (block_t_j(blk_size(2), blk_size(3), blk_size(1), 3))
1901 ALLOCATE (block_t_k(blk_size(2), blk_size(3), blk_size(1), 3))
1902
1903 ALLOCATE (ablock(blk_size(2), blk_size(3), blk_size(1)))
1904 DO i = 1, blk_size(1)
1905 ablock(:, :, i) = tmp_block(i, :, :)
1906 END DO
1907 DEALLOCATE (tmp_block)
1908
1909 block_t_i = 0.0_dp
1910 block_t_j = 0.0_dp
1911 block_t_k = 0.0_dp
1912 block_j_not_zero = .false.
1913 block_k_not_zero = .false.
1914
1915 DO iset = 1, nseti
1916
1917 DO jset = 1, nsetj
1918
1919 IF (set_radius_j(jset) + set_radius_i(iset) + dr_ij < dij) cycle
1920
1921 DO kset = 1, nsetk
1922
1923 IF (set_radius_j(jset) + set_radius_k(kset) + dr_jk < djk) cycle
1924 IF (set_radius_k(kset) + set_radius_i(iset) + dr_ik < dik) cycle
1925
1926 ncoi = npgfi(iset)*ncoset(lmax_i(iset))
1927 ncoj = npgfj(jset)*ncoset(lmax_j(jset))
1928 ncok = npgfk(kset)*ncoset(lmax_k(kset))
1929
1930 sgfi = first_sgf_i(1, iset)
1931 sgfj = first_sgf_j(1, jset)
1932 sgfk = first_sgf_k(1, kset)
1933
1934 IF (ncoj*ncok*ncoi > 0) THEN
1935 ALLOCATE (dijk_j(ncoj, ncok, ncoi, 3))
1936 ALLOCATE (dijk_k(ncoj, ncok, ncoi, 3))
1937 dijk_j(:, :, :, :) = 0.0_dp
1938 dijk_k(:, :, :, :) = 0.0_dp
1939
1940 der_j_zero = .false.
1941 der_k_zero = .false.
1942
1943 !need positions for libint. Only relative positions are needed => set ri to 0.0
1944 ri = 0.0_dp
1945 rj = rij ! ri + rij
1946 rk = rik ! ri + rik
1947
1948 CALL eri_3center_derivs(dijk_j, dijk_k, &
1949 lmin_j(jset), lmax_j(jset), npgfj(jset), zetj(:, jset), rpgf_j(:, jset), rj, &
1950 lmin_k(kset), lmax_k(kset), npgfk(kset), zetk(:, kset), rpgf_k(:, kset), rk, &
1951 lmin_i(iset), lmax_i(iset), npgfi(iset), zeti(:, iset), rpgf_i(:, iset), ri, &
1952 djk, dij, dik, lib, potential_parameter, &
1953 der_abc_1_ext=der_ext_j, der_abc_2_ext=der_ext_k)
1954
1955 IF (PRESENT(der_eps)) THEN
1956 DO i_xyz = 1, 3
1957 IF (der_eps > der_ext_j(i_xyz)*(max_contraction_i(iset)* &
1958 max_contraction_j(jset)* &
1959 max_contraction_k(kset))) THEN
1960 der_j_zero(i_xyz) = .true.
1961 END IF
1962 END DO
1963
1964 DO i_xyz = 1, 3
1965 IF (der_eps > der_ext_k(i_xyz)*(max_contraction_i(iset)* &
1966 max_contraction_j(jset)* &
1967 max_contraction_k(kset))) THEN
1968 der_k_zero(i_xyz) = .true.
1969 END IF
1970 END DO
1971 IF (all(der_j_zero) .AND. all(der_k_zero)) THEN
1972 DEALLOCATE (dijk_j, dijk_k)
1973 cycle
1974 END IF
1975 END IF
1976
1977 ALLOCATE (dijk_contr(nsgfj(jset), nsgfk(kset), nsgfi(iset)))
1978
1979 block_start_j = sgfj
1980 block_end_j = sgfj + nsgfj(jset) - 1
1981 block_start_k = sgfk
1982 block_end_k = sgfk + nsgfk(kset) - 1
1983 block_start_i = sgfi
1984 block_end_i = sgfi + nsgfi(iset) - 1
1985
1986 DO i_xyz = 1, 3
1987 IF (der_j_zero(i_xyz)) cycle
1988
1989 block_j_not_zero(i_xyz) = .true.
1990 CALL abc_contract_xsmm(dijk_contr, dijk_j(:, :, :, i_xyz), tspj(jset, jkind)%array, &
1991 spk(kset, kkind)%array, spi(iset, ikind)%array, &
1992 ncoj, ncok, ncoi, nsgfj(jset), nsgfk(kset), &
1993 nsgfi(iset), cpp_buffer, ccp_buffer)
1994
1995 block_t_j(block_start_j:block_end_j, &
1996 block_start_k:block_end_k, &
1997 block_start_i:block_end_i, i_xyz) = &
1998 block_t_j(block_start_j:block_end_j, &
1999 block_start_k:block_end_k, &
2000 block_start_i:block_end_i, i_xyz) + &
2001 dijk_contr(:, :, :)
2002
2003 END DO
2004
2005 DO i_xyz = 1, 3
2006 IF (der_k_zero(i_xyz)) cycle
2007
2008 block_k_not_zero(i_xyz) = .true.
2009 CALL abc_contract_xsmm(dijk_contr, dijk_k(:, :, :, i_xyz), tspj(jset, jkind)%array, &
2010 spk(kset, kkind)%array, spi(iset, ikind)%array, &
2011 ncoj, ncok, ncoi, nsgfj(jset), nsgfk(kset), &
2012 nsgfi(iset), cpp_buffer, ccp_buffer)
2013
2014 block_t_k(block_start_j:block_end_j, &
2015 block_start_k:block_end_k, &
2016 block_start_i:block_end_i, i_xyz) = &
2017 block_t_k(block_start_j:block_end_j, &
2018 block_start_k:block_end_k, &
2019 block_start_i:block_end_i, i_xyz) + &
2020 dijk_contr(:, :, :)
2021
2022 END DO
2023
2024 DEALLOCATE (dijk_j, dijk_k, dijk_contr)
2025 END IF ! number of triples > 0
2026 END DO
2027 END DO
2028 END DO
2029
2030 !We obtain the derivative wrt to first center using translational invariance
2031 DO i_xyz = 1, 3
2032 block_t_i(:, :, :, i_xyz) = -block_t_j(:, :, :, i_xyz) - block_t_k(:, :, :, i_xyz)
2033 END DO
2034
2035 !virial contribution coming from deriv wrt to first center
2036 DO i_xyz = 1, 3
2037 force = pref*sum(ablock(:, :, :)*block_t_i(:, :, :, i_xyz))
2038 CALL real_to_scaled(scoord, particle_set(iatom)%r, cell)
2039 DO j_xyz = 1, 3
2040!$OMP ATOMIC
2041 work_virial(i_xyz, j_xyz) = work_virial(i_xyz, j_xyz) + force*scoord(j_xyz)
2042 END DO
2043 END DO
2044
2045 !second center
2046 DO i_xyz = 1, 3
2047 force = pref*sum(ablock(:, :, :)*block_t_j(:, :, :, i_xyz))
2048 CALL real_to_scaled(scoord, particle_set(iatom)%r + rij, cell)
2049 DO j_xyz = 1, 3
2050!$OMP ATOMIC
2051 work_virial(i_xyz, j_xyz) = work_virial(i_xyz, j_xyz) + force*scoord(j_xyz)
2052 END DO
2053 END DO
2054
2055 !third center
2056 DO i_xyz = 1, 3
2057 force = pref*sum(ablock(:, :, :)*block_t_k(:, :, :, i_xyz))
2058 CALL real_to_scaled(scoord, particle_set(iatom)%r + rik, cell)
2059 DO j_xyz = 1, 3
2060!$OMP ATOMIC
2061 work_virial(i_xyz, j_xyz) = work_virial(i_xyz, j_xyz) + force*scoord(j_xyz)
2062 END DO
2063 END DO
2064
2065 DEALLOCATE (block_t_i, block_t_j, block_t_k)
2066 DEALLOCATE (max_contraction_i, max_contraction_j, max_contraction_k, ablock)
2067 END DO
2068
2069 IF (ALLOCATED(ccp_buffer)) DEALLOCATE (ccp_buffer)
2070 IF (ALLOCATED(cpp_buffer)) DEALLOCATE (cpp_buffer)
2071
2072 CALL cp_libint_cleanup_3eri1(lib)
2073 CALL neighbor_list_3c_iterator_destroy(nl_3c_iter)
2074!$OMP END PARALLEL
2075
2076 DO iset = 1, max_nset
2077 DO ibasis = 1, nbasis
2078 IF (ASSOCIATED(spi(iset, ibasis)%array)) DEALLOCATE (spi(iset, ibasis)%array)
2079 IF (ASSOCIATED(tspj(iset, ibasis)%array)) DEALLOCATE (tspj(iset, ibasis)%array)
2080 IF (ASSOCIATED(spk(iset, ibasis)%array)) DEALLOCATE (spk(iset, ibasis)%array)
2081 END DO
2082 END DO
2083
2084 DEALLOCATE (spi, tspj, spk)
2085
2086 CALL timestop(handle)
2087 END SUBROUTINE calc_3c_virial
2088
2089! **************************************************************************************************
2090!> \brief Build 3-center integral tensor
2091!> \param t3c empty DBCSR tensor
2092!> Should be of shape (1,1) if no kpoints are used and of shape (nimages, nimages)
2093!> if k-points are used
2094!> \param filter_eps Filter threshold for tensor blocks
2095!> \param qs_env ...
2096!> \param nl_3c 3-center neighborlist
2097!> \param basis_i ...
2098!> \param basis_j ...
2099!> \param basis_k ...
2100!> \param potential_parameter ...
2101!> \param int_eps neglect integrals smaller than int_eps
2102!> \param op_pos operator position.
2103!> 1: calculate (i|jk) integrals,
2104!> 2: calculate (ij|k) integrals
2105!> \param do_kpoints ...
2106!> this routine requires that libint has been static initialised somewhere else
2107!> \param do_hfx_kpoints ...
2108!> \param desymmetrize ...
2109!> \param cell_sym ...
2110!> \param bounds_i ...
2111!> \param bounds_j ...
2112!> \param bounds_k ...
2113!> \param RI_range ...
2114!> \param img_to_RI_cell ...
2115!> \param cell_to_index_ext ...
2116! **************************************************************************************************
2117 SUBROUTINE build_3c_integrals(t3c, filter_eps, qs_env, &
2118 nl_3c, basis_i, basis_j, basis_k, &
2119 potential_parameter, int_eps, &
2120 op_pos, do_kpoints, do_hfx_kpoints, desymmetrize, cell_sym, &
2121 bounds_i, bounds_j, bounds_k, &
2122 RI_range, img_to_RI_cell, cell_to_index_ext)
2123
2124 TYPE(dbt_type), DIMENSION(:, :), INTENT(INOUT) :: t3c
2125 REAL(kind=dp), INTENT(IN) :: filter_eps
2126 TYPE(qs_environment_type), POINTER :: qs_env
2127 TYPE(neighbor_list_3c_type), INTENT(INOUT) :: nl_3c
2128 TYPE(gto_basis_set_p_type), DIMENSION(:) :: basis_i, basis_j, basis_k
2129 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
2130 REAL(kind=dp), INTENT(IN), OPTIONAL :: int_eps
2131 INTEGER, INTENT(IN), OPTIONAL :: op_pos
2132 LOGICAL, INTENT(IN), OPTIONAL :: do_kpoints, do_hfx_kpoints, &
2133 desymmetrize, cell_sym
2134 INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: bounds_i, bounds_j, bounds_k
2135 REAL(dp), INTENT(IN), OPTIONAL :: ri_range
2136 INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: img_to_ri_cell
2137 INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: cell_to_index_ext
2138
2139 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_3c_integrals'
2140
2141 INTEGER :: block_end_i, block_end_j, block_end_k, block_start_i, block_start_j, &
2142 block_start_k, egfi, handle, handle2, i, iatom, ibasis, ikind, ilist, imax, iset, jatom, &
2143 jcell, jkind, jset, katom, kcell, kkind, kset, m_max, max_ncoj, max_nset, max_nsgfi, &
2144 maxli, maxlj, maxlk, mepos, natom, nbasis, ncell_ri, ncoi, ncoj, ncok, nimg, nseti, &
2145 nsetj, nsetk, nthread, op_ij, op_jk, op_pos_prv, sgfi, sgfj, sgfk, unit_id
2146 INTEGER, ALLOCATABLE, DIMENSION(:) :: img_to_ri_cell_prv
2147 INTEGER, DIMENSION(2) :: bo
2148 INTEGER, DIMENSION(3) :: blk_idx, blk_size, cell_j, cell_k, &
2149 kp_index_lbounds, kp_index_ubounds, sp
2150 INTEGER, DIMENSION(:), POINTER :: lmax_i, lmax_j, lmax_k, lmin_i, lmin_j, &
2151 lmin_k, npgfi, npgfj, npgfk, nsgfi, &
2152 nsgfj, nsgfk
2153 INTEGER, DIMENSION(:, :), POINTER :: first_sgf_i, first_sgf_j, first_sgf_k
2154 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
2155 LOGICAL :: block_not_zero, cell_sym_prv, debug, &
2156 desymmetrize_prv, do_hfx_kpoints_prv, &
2157 do_kpoints_prv, found, skip
2158 REAL(kind=dp) :: dij, dik, djk, dr_ij, dr_ik, dr_jk, &
2159 kind_radius_i, kind_radius_j, &
2160 kind_radius_k, max_contraction_i, &
2161 prefac, sijk_ext
2162 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ccp_buffer, cpp_buffer, &
2163 max_contraction_j, max_contraction_k
2164 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: block_t, dummy_block_t, sijk, &
2165 sijk_contr, tmp_ijk
2166 REAL(kind=dp), DIMENSION(1, 1, 1) :: counter
2167 REAL(kind=dp), DIMENSION(3) :: ri, rij, rik, rj, rjk, rk
2168 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_i, set_radius_j, set_radius_k
2169 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgf_i, rpgf_j, rpgf_k, sphi_i, sphi_j, &
2170 sphi_k, zeti, zetj, zetk
2171 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2172 TYPE(cell_type), POINTER :: cell
2173 TYPE(cp_2d_r_p_type), DIMENSION(:, :), POINTER :: spi, spk, tspj
2174 TYPE(cp_libint_t) :: lib
2175 TYPE(dbt_type) :: t_3c_tmp
2176 TYPE(dft_control_type), POINTER :: dft_control
2177 TYPE(gto_basis_set_type), POINTER :: basis_set
2178 TYPE(kpoint_type), POINTER :: kpoints
2179 TYPE(mp_para_env_type), POINTER :: para_env
2180 TYPE(neighbor_list_3c_iterator_type) :: nl_3c_iter
2181 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2182
2183 CALL timeset(routinen, handle)
2184
2185 debug = .false.
2186
2187 IF (PRESENT(do_kpoints)) THEN
2188 do_kpoints_prv = do_kpoints
2189 ELSE
2190 do_kpoints_prv = .false.
2191 END IF
2192
2193 IF (PRESENT(do_hfx_kpoints)) THEN
2194 do_hfx_kpoints_prv = do_hfx_kpoints
2195 ELSE
2196 do_hfx_kpoints_prv = .false.
2197 END IF
2198 IF (do_hfx_kpoints_prv) THEN
2199 cpassert(do_kpoints_prv)
2200 cpassert(PRESENT(ri_range))
2201 cpassert(PRESENT(img_to_ri_cell))
2202 END IF
2203
2204 IF (PRESENT(img_to_ri_cell)) THEN
2205 ALLOCATE (img_to_ri_cell_prv(SIZE(img_to_ri_cell)))
2206 img_to_ri_cell_prv(:) = img_to_ri_cell
2207 END IF
2208
2209 IF (PRESENT(desymmetrize)) THEN
2210 desymmetrize_prv = desymmetrize
2211 ELSE
2212 desymmetrize_prv = .true.
2213 END IF
2214
2215 IF (PRESENT(cell_sym)) THEN
2216 cell_sym_prv = cell_sym
2217 ELSE
2218 cell_sym_prv = .false.
2219 END IF
2220
2221 op_ij = do_potential_id; op_jk = do_potential_id
2222
2223 IF (PRESENT(op_pos)) THEN
2224 op_pos_prv = op_pos
2225 ELSE
2226 op_pos_prv = 1
2227 END IF
2228
2229 SELECT CASE (op_pos_prv)
2230 CASE (1)
2231 op_ij = potential_parameter%potential_type
2232 CASE (2)
2233 op_jk = potential_parameter%potential_type
2234 END SELECT
2235
2236 dr_ij = 0.0_dp; dr_jk = 0.0_dp; dr_ik = 0.0_dp
2237
2238 IF (op_ij == do_potential_truncated .OR. op_ij == do_potential_short) THEN
2239 dr_ij = potential_parameter%cutoff_radius*cutoff_screen_factor
2240 dr_ik = potential_parameter%cutoff_radius*cutoff_screen_factor
2241 ELSEIF (op_ij == do_potential_coulomb) THEN
2242 dr_ij = 1000000.0_dp
2243 dr_ik = 1000000.0_dp
2244 END IF
2245
2246 IF (op_jk == do_potential_truncated .OR. op_jk == do_potential_short) THEN
2247 dr_jk = potential_parameter%cutoff_radius*cutoff_screen_factor
2248 dr_ik = potential_parameter%cutoff_radius*cutoff_screen_factor
2249 ELSEIF (op_jk == do_potential_coulomb) THEN
2250 dr_jk = 1000000.0_dp
2251 dr_ik = 1000000.0_dp
2252 END IF
2253
2254 NULLIFY (qs_kind_set, atomic_kind_set)
2255
2256 ! get stuff
2257 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, cell=cell, &
2258 natom=natom, dft_control=dft_control, para_env=para_env)
2259
2260 IF (do_kpoints_prv) THEN
2261 IF (PRESENT(cell_to_index_ext)) THEN
2262 cell_to_index => cell_to_index_ext
2263 nimg = maxval(cell_to_index)
2264 ELSE
2265 CALL get_qs_env(qs_env, kpoints=kpoints)
2266 CALL get_kpoint_info(kpoints, cell_to_index=cell_to_index)
2267 nimg = dft_control%nimages
2268 END IF
2269 ncell_ri = nimg
2270 IF (do_hfx_kpoints_prv) THEN
2271 nimg = SIZE(t3c, 1)
2272 ncell_ri = SIZE(t3c, 2)
2273 END IF
2274 ELSE
2275 nimg = 1
2276 ncell_ri = 1
2277 END IF
2278
2279 CALL alloc_block_3c(t3c, nl_3c, basis_i, basis_j, basis_k, qs_env, potential_parameter, &
2280 op_pos=op_pos_prv, do_kpoints=do_kpoints, do_hfx_kpoints=do_hfx_kpoints, &
2281 bounds_i=bounds_i, bounds_j=bounds_j, bounds_k=bounds_k, &
2282 ri_range=ri_range, img_to_ri_cell=img_to_ri_cell, cell_sym=cell_sym_prv, &
2283 cell_to_index=cell_to_index)
2284
2285 IF (do_hfx_kpoints_prv) THEN
2286 cpassert(op_pos_prv == 2)
2287 cpassert(.NOT. desymmetrize_prv)
2288 ELSE IF (do_kpoints_prv) THEN
2289 cpassert(all(shape(t3c) == [nimg, ncell_ri]))
2290 END IF
2291
2292 !Need the max l for each basis for libint and max nset, nco and nsgf for LIBXSMM contraction
2293 nbasis = SIZE(basis_i)
2294 max_nsgfi = 0
2295 max_nset = 0
2296 maxli = 0
2297 DO ibasis = 1, nbasis
2298 CALL get_gto_basis_set(gto_basis_set=basis_i(ibasis)%gto_basis_set, maxl=imax, &
2299 nset=iset, nsgf_set=nsgfi, npgf=npgfi)
2300 maxli = max(maxli, imax)
2301 max_nset = max(max_nset, iset)
2302 max_nsgfi = max(max_nsgfi, maxval(nsgfi))
2303 END DO
2304 max_ncoj = 0
2305 maxlj = 0
2306 DO ibasis = 1, nbasis
2307 CALL get_gto_basis_set(gto_basis_set=basis_j(ibasis)%gto_basis_set, maxl=imax, &
2308 nset=jset, nsgf_set=nsgfj, npgf=npgfj)
2309 maxlj = max(maxlj, imax)
2310 max_nset = max(max_nset, jset)
2311 max_ncoj = max(max_ncoj, maxval(npgfj)*ncoset(maxlj))
2312 END DO
2313 maxlk = 0
2314 DO ibasis = 1, nbasis
2315 CALL get_gto_basis_set(gto_basis_set=basis_k(ibasis)%gto_basis_set, maxl=imax, &
2316 nset=kset, nsgf_set=nsgfk, npgf=npgfk)
2317 maxlk = max(maxlk, imax)
2318 max_nset = max(max_nset, kset)
2319 END DO
2320 m_max = maxli + maxlj + maxlk
2321
2322 !To minimize expensive memory ops and generally optimize contraction, pre-allocate
2323 !contiguous sphi arrays (and transposed in the case of sphi_i)
2324
2325 NULLIFY (tspj, spi, spk)
2326 ALLOCATE (spi(max_nset, nbasis), tspj(max_nset, nbasis), spk(max_nset, nbasis))
2327
2328 DO ibasis = 1, nbasis
2329 DO iset = 1, max_nset
2330 NULLIFY (spi(iset, ibasis)%array)
2331 NULLIFY (tspj(iset, ibasis)%array)
2332
2333 NULLIFY (spk(iset, ibasis)%array)
2334 END DO
2335 END DO
2336
2337 DO ilist = 1, 3
2338 DO ibasis = 1, nbasis
2339 IF (ilist == 1) basis_set => basis_i(ibasis)%gto_basis_set
2340 IF (ilist == 2) basis_set => basis_j(ibasis)%gto_basis_set
2341 IF (ilist == 3) basis_set => basis_k(ibasis)%gto_basis_set
2342
2343 DO iset = 1, basis_set%nset
2344
2345 ncoi = basis_set%npgf(iset)*ncoset(basis_set%lmax(iset))
2346 sgfi = basis_set%first_sgf(1, iset)
2347 egfi = sgfi + basis_set%nsgf_set(iset) - 1
2348
2349 IF (ilist == 1) THEN
2350 ALLOCATE (spi(iset, ibasis)%array(ncoi, basis_set%nsgf_set(iset)))
2351 spi(iset, ibasis)%array(:, :) = basis_set%sphi(1:ncoi, sgfi:egfi)
2352
2353 ELSE IF (ilist == 2) THEN
2354 ALLOCATE (tspj(iset, ibasis)%array(basis_set%nsgf_set(iset), ncoi))
2355 tspj(iset, ibasis)%array(:, :) = transpose(basis_set%sphi(1:ncoi, sgfi:egfi))
2356
2357 ELSE
2358 ALLOCATE (spk(iset, ibasis)%array(ncoi, basis_set%nsgf_set(iset)))
2359 spk(iset, ibasis)%array(:, :) = basis_set%sphi(1:ncoi, sgfi:egfi)
2360 END IF
2361
2362 END DO !iset
2363 END DO !ibasis
2364 END DO !ilist
2365
2366 !Init the truncated Coulomb operator
2367 IF (op_ij == do_potential_truncated .OR. op_jk == do_potential_truncated) THEN
2368
2369 IF (m_max > get_lmax_init()) THEN
2370 IF (para_env%mepos == 0) THEN
2371 CALL open_file(unit_number=unit_id, file_name=potential_parameter%filename)
2372 END IF
2373 CALL init(m_max, unit_id, para_env%mepos, para_env)
2374 IF (para_env%mepos == 0) THEN
2375 CALL close_file(unit_id)
2376 END IF
2377 END IF
2378 END IF
2379
2380 CALL init_md_ftable(nmax=m_max)
2381
2382 IF (do_kpoints_prv) THEN
2383 kp_index_lbounds = lbound(cell_to_index)
2384 kp_index_ubounds = ubound(cell_to_index)
2385 END IF
2386
2387 counter = 1.0_dp
2388
2389 nthread = 1
2390!$ nthread = omp_get_max_threads()
2391
2392!$OMP PARALLEL DEFAULT(NONE) &
2393!$OMP SHARED (nthread,do_kpoints_prv,kp_index_lbounds,kp_index_ubounds,maxli,maxlk,maxlj,bounds_i,&
2394!$OMP bounds_j,bounds_k,nimg,basis_i,basis_j,basis_k,dr_ij,dr_jk,dr_ik,ncoset,&
2395!$OMP potential_parameter,int_eps,t3c,tspj,spi,spk,debug,cell_to_index,&
2396!$OMP natom,nl_3c,cell,op_pos_prv,do_hfx_kpoints_prv,RI_range,ncell_RI, &
2397!$OMP img_to_RI_cell_prv, cell_sym_prv) &
2398!$OMP PRIVATE (lib,nl_3c_iter,ikind,jkind,kkind,iatom,jatom,katom,rij,rjk,rik,cell_j,cell_k,&
2399!$OMP prefac,jcell,kcell,first_sgf_i,lmax_i,lmin_i,npgfi,nseti,nsgfi,rpgf_i,set_radius_i,&
2400!$OMP sphi_i,zeti,kind_radius_i,first_sgf_j,lmax_j,lmin_j,npgfj,nsetj,nsgfj,rpgf_j,&
2401!$OMP set_radius_j,sphi_j,zetj,kind_radius_j,first_sgf_k,lmax_k,lmin_k,npgfk,nsetk,nsgfk,&
2402!$OMP rpgf_k,set_radius_k,sphi_k,zetk,kind_radius_k,djk,dij,dik,ncoi,ncoj,ncok,sgfi,sgfj,&
2403!$OMP sgfk,sijk,ri,rj,rk,sijk_ext,block_not_zero,max_contraction_i,max_contraction_j,&
2404!$OMP max_contraction_k,iset,jset,kset,block_t,blk_size,sijk_contr,cpp_buffer,ccp_buffer,&
2405!$OMP block_start_j,block_end_j,block_start_k,block_end_k,block_start_i,block_end_i,found,&
2406!$OMP dummy_block_t,sp,handle2,mepos,bo,skip,tmp_ijk,i,blk_idx)
2407
2408 mepos = 0
2409!$ mepos = omp_get_thread_num()
2410
2411 CALL cp_libint_init_3eri(lib, max(maxli, maxlj, maxlk))
2412 CALL cp_libint_set_contrdepth(lib, 1)
2413 CALL neighbor_list_3c_iterator_create(nl_3c_iter, nl_3c)
2414
2415 !We split the provided bounds among the threads such that each threads works on a different set of atoms
2416 IF (PRESENT(bounds_i)) THEN
2417 bo = get_limit(bounds_i(2) - bounds_i(1) + 1, nthread, mepos)
2418 bo(:) = bo(:) + bounds_i(1) - 1
2419 CALL nl_3c_iter_set_bounds(nl_3c_iter, bo, bounds_j, bounds_k)
2420 ELSE IF (PRESENT(bounds_j)) THEN
2421
2422 bo = get_limit(bounds_j(2) - bounds_j(1) + 1, nthread, mepos)
2423 bo(:) = bo(:) + bounds_j(1) - 1
2424 CALL nl_3c_iter_set_bounds(nl_3c_iter, bounds_i, bo, bounds_k)
2425 ELSE IF (PRESENT(bounds_k)) THEN
2426 bo = get_limit(bounds_k(2) - bounds_k(1) + 1, nthread, mepos)
2427 bo(:) = bo(:) + bounds_k(1) - 1
2428 CALL nl_3c_iter_set_bounds(nl_3c_iter, bounds_i, bounds_j, bo)
2429 ELSE
2430 bo = get_limit(natom, nthread, mepos)
2431 CALL nl_3c_iter_set_bounds(nl_3c_iter, bo, bounds_j, bounds_k)
2432 END IF
2433
2434 skip = .false.
2435 IF (bo(1) > bo(2)) skip = .true.
2436
2437 DO WHILE (neighbor_list_3c_iterate(nl_3c_iter) == 0)
2438 CALL get_3c_iterator_info(nl_3c_iter, ikind=ikind, jkind=jkind, kkind=kkind, &
2439 iatom=iatom, jatom=jatom, katom=katom, &
2440 rij=rij, rjk=rjk, rik=rik, cell_j=cell_j, cell_k=cell_k)
2441 IF (skip) EXIT
2442
2443 djk = norm2(rjk)
2444 dij = norm2(rij)
2445 dik = norm2(rik)
2446
2447 IF (nl_3c%sym == symmetric_jk) THEN
2448 IF (jatom == katom) THEN
2449 ! factor 0.5 due to double-counting of diagonal blocks
2450 ! (we desymmetrize by adding transpose)
2451 prefac = 0.5_dp
2452 ELSE
2453 prefac = 1.0_dp
2454 END IF
2455 ELSEIF (nl_3c%sym == symmetric_ij) THEN
2456 IF (iatom == jatom) THEN
2457 ! factor 0.5 due to double-counting of diagonal blocks
2458 ! (we desymmetrize by adding transpose)
2459 prefac = 0.5_dp
2460 ELSE
2461 prefac = 1.0_dp
2462 END IF
2463 ELSE
2464 prefac = 1.0_dp
2465 END IF
2466 IF (do_kpoints_prv) prefac = 1.0_dp
2467
2468 IF (do_kpoints_prv) THEN
2469
2470 IF (any([cell_j(1), cell_j(2), cell_j(3)] < kp_index_lbounds) .OR. &
2471 any([cell_j(1), cell_j(2), cell_j(3)] > kp_index_ubounds)) cycle
2472
2473 jcell = cell_to_index(cell_j(1), cell_j(2), cell_j(3))
2474 IF (jcell > nimg .OR. jcell < 1) cycle
2475
2476 IF (any([cell_k(1), cell_k(2), cell_k(3)] < kp_index_lbounds) .OR. &
2477 any([cell_k(1), cell_k(2), cell_k(3)] > kp_index_ubounds)) cycle
2478
2479 kcell = cell_to_index(cell_k(1), cell_k(2), cell_k(3))
2480 IF (kcell > nimg .OR. kcell < 1) cycle
2481 !In case of HFX k-points, we only consider P^k if d_ik <= RI_range
2482 IF (do_hfx_kpoints_prv) THEN
2483 IF (dik > ri_range) cycle
2484 kcell = img_to_ri_cell_prv(kcell)
2485 END IF
2486 ELSE
2487 jcell = 1; kcell = 1
2488 END IF
2489
2490 IF (cell_sym_prv .AND. jcell < kcell) cycle
2491
2492 blk_idx = [iatom, jatom, katom]
2493 IF (do_hfx_kpoints_prv) THEN
2494 blk_idx(3) = (kcell - 1)*natom + katom
2495 kcell = 1
2496 END IF
2497
2498 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, first_sgf=first_sgf_i, lmax=lmax_i, lmin=lmin_i, &
2499 npgf=npgfi, nset=nseti, nsgf_set=nsgfi, pgf_radius=rpgf_i, set_radius=set_radius_i, &
2500 sphi=sphi_i, zet=zeti, kind_radius=kind_radius_i)
2501
2502 CALL get_gto_basis_set(basis_j(jkind)%gto_basis_set, first_sgf=first_sgf_j, lmax=lmax_j, lmin=lmin_j, &
2503 npgf=npgfj, nset=nsetj, nsgf_set=nsgfj, pgf_radius=rpgf_j, set_radius=set_radius_j, &
2504 sphi=sphi_j, zet=zetj, kind_radius=kind_radius_j)
2505
2506 CALL get_gto_basis_set(basis_k(kkind)%gto_basis_set, first_sgf=first_sgf_k, lmax=lmax_k, lmin=lmin_k, &
2507 npgf=npgfk, nset=nsetk, nsgf_set=nsgfk, pgf_radius=rpgf_k, set_radius=set_radius_k, &
2508 sphi=sphi_k, zet=zetk, kind_radius=kind_radius_k)
2509
2510 IF (kind_radius_j + kind_radius_i + dr_ij < dij) cycle
2511 IF (kind_radius_j + kind_radius_k + dr_jk < djk) cycle
2512 IF (kind_radius_k + kind_radius_i + dr_ik < dik) cycle
2513
2514 ALLOCATE (max_contraction_j(nsetj))
2515 DO jset = 1, nsetj
2516 sgfj = first_sgf_j(1, jset)
2517 max_contraction_j(jset) = maxval((/(sum(abs(sphi_j(:, i))), i=sgfj, sgfj + nsgfj(jset) - 1)/))
2518 END DO
2519
2520 ALLOCATE (max_contraction_k(nsetk))
2521 DO kset = 1, nsetk
2522 sgfk = first_sgf_k(1, kset)
2523 max_contraction_k(kset) = maxval((/(sum(abs(sphi_k(:, i))), i=sgfk, sgfk + nsgfk(kset) - 1)/))
2524 END DO
2525
2526 CALL dbt_blk_sizes(t3c(jcell, kcell), blk_idx, blk_size)
2527
2528 ALLOCATE (block_t(blk_size(2), blk_size(3), blk_size(1)))
2529
2530 block_t = 0.0_dp
2531 block_not_zero = .false.
2532 DO iset = 1, nseti
2533
2534 sgfi = first_sgf_i(1, iset)
2535 max_contraction_i = maxval((/(sum(abs(sphi_i(:, i))), i=sgfi, sgfi + nsgfi(iset) - 1)/))
2536
2537 DO jset = 1, nsetj
2538
2539 IF (set_radius_j(jset) + set_radius_i(iset) + dr_ij < dij) cycle
2540
2541 DO kset = 1, nsetk
2542
2543 IF (set_radius_j(jset) + set_radius_k(kset) + dr_jk < djk) cycle
2544 IF (set_radius_k(kset) + set_radius_i(iset) + dr_ik < dik) cycle
2545
2546 ncoi = npgfi(iset)*ncoset(lmax_i(iset))
2547 ncoj = npgfj(jset)*ncoset(lmax_j(jset))
2548 ncok = npgfk(kset)*ncoset(lmax_k(kset))
2549
2550 !ensure non-zero number of triples below
2551 IF (ncoj*ncok*ncoi == 0) cycle
2552
2553 !need positions for libint. Only relative positions are needed => set ri to 0.0
2554 ri = 0.0_dp
2555 rj = rij ! ri + rij
2556 rk = rik ! ri + rik
2557
2558 ALLOCATE (sijk(ncoj, ncok, ncoi))
2559 IF (op_pos_prv == 1) THEN
2560 sijk(:, :, :) = 0.0_dp
2561 CALL eri_3center(sijk, &
2562 lmin_j(jset), lmax_j(jset), npgfj(jset), zetj(:, jset), rpgf_j(:, jset), rj, &
2563 lmin_k(kset), lmax_k(kset), npgfk(kset), zetk(:, kset), rpgf_k(:, kset), rk, &
2564 lmin_i(iset), lmax_i(iset), npgfi(iset), zeti(:, iset), rpgf_i(:, iset), ri, &
2565 djk, dij, dik, lib, potential_parameter, int_abc_ext=sijk_ext)
2566 ELSE
2567 ALLOCATE (tmp_ijk(ncoi, ncoj, ncok))
2568 tmp_ijk(:, :, :) = 0.0_dp
2569 CALL eri_3center(tmp_ijk, &
2570 lmin_i(iset), lmax_i(iset), npgfi(iset), zeti(:, iset), rpgf_i(:, iset), ri, &
2571 lmin_j(jset), lmax_j(jset), npgfj(jset), zetj(:, jset), rpgf_j(:, jset), rj, &
2572 lmin_k(kset), lmax_k(kset), npgfk(kset), zetk(:, kset), rpgf_k(:, kset), rk, &
2573 dij, dik, djk, lib, potential_parameter, int_abc_ext=sijk_ext)
2574
2575 !F08: sijk = RESHAPE(tmp_ijk, [ncoj, ncok, ncoi], ORDER=[2, 3, 1]) with sijk not allocated
2576 DO i = 1, ncoi !TODO: revise/check for efficiency
2577 sijk(:, :, i) = tmp_ijk(i, :, :)
2578 END DO
2579 DEALLOCATE (tmp_ijk)
2580 END IF
2581
2582 IF (PRESENT(int_eps)) THEN
2583 IF (int_eps > sijk_ext*(max_contraction_i* &
2584 max_contraction_j(jset)* &
2585 max_contraction_k(kset))) THEN
2586 DEALLOCATE (sijk)
2587 cycle
2588 END IF
2589 END IF
2590
2591 block_not_zero = .true.
2592 ALLOCATE (sijk_contr(nsgfj(jset), nsgfk(kset), nsgfi(iset)))
2593 CALL abc_contract_xsmm(sijk_contr, sijk, tspj(jset, jkind)%array, &
2594 spk(kset, kkind)%array, spi(iset, ikind)%array, &
2595 ncoj, ncok, ncoi, nsgfj(jset), nsgfk(kset), &
2596 nsgfi(iset), cpp_buffer, ccp_buffer, prefac)
2597 DEALLOCATE (sijk)
2598
2599 sgfj = first_sgf_j(1, jset)
2600 sgfk = first_sgf_k(1, kset)
2601
2602 block_start_j = sgfj
2603 block_end_j = sgfj + nsgfj(jset) - 1
2604 block_start_k = sgfk
2605 block_end_k = sgfk + nsgfk(kset) - 1
2606 block_start_i = sgfi
2607 block_end_i = sgfi + nsgfi(iset) - 1
2608
2609 block_t(block_start_j:block_end_j, &
2610 block_start_k:block_end_k, &
2611 block_start_i:block_end_i) = &
2612 block_t(block_start_j:block_end_j, &
2613 block_start_k:block_end_k, &
2614 block_start_i:block_end_i) + &
2615 sijk_contr(:, :, :)
2616 DEALLOCATE (sijk_contr)
2617
2618 END DO
2619
2620 END DO
2621
2622 END DO
2623
2624 IF (block_not_zero) THEN
2625!$OMP CRITICAL
2626 CALL timeset(routinen//"_put_dbcsr", handle2)
2627 IF (debug) THEN
2628 CALL dbt_get_block(t3c(jcell, kcell), blk_idx, dummy_block_t, found=found)
2629 cpassert(found)
2630 END IF
2631
2632 sp = shape(block_t)
2633 sp([2, 3, 1]) = sp ! sp = sp([2, 3, 1]) performs worse
2634
2635 CALL dbt_put_block(t3c(jcell, kcell), blk_idx, sp, &
2636 reshape(block_t, shape=sp, order=[2, 3, 1]), summation=.true.)
2637
2638 CALL timestop(handle2)
2639!$OMP END CRITICAL
2640 END IF
2641
2642 DEALLOCATE (block_t)
2643 DEALLOCATE (max_contraction_j, max_contraction_k)
2644 END DO
2645
2646 IF (ALLOCATED(ccp_buffer)) DEALLOCATE (ccp_buffer)
2647 IF (ALLOCATED(cpp_buffer)) DEALLOCATE (cpp_buffer)
2648
2649 CALL cp_libint_cleanup_3eri(lib)
2650 CALL neighbor_list_3c_iterator_destroy(nl_3c_iter)
2651!$OMP END PARALLEL
2652
2653 !TODO: deal with hfx_kpoints, because should not filter by 1/2
2654 IF (nl_3c%sym == symmetric_jk .OR. do_kpoints_prv) THEN
2655
2656 IF (.NOT. do_hfx_kpoints_prv) THEN
2657 DO kcell = 1, nimg
2658 DO jcell = 1, nimg
2659 ! need half of filter eps because afterwards we add transposed tensor
2660 CALL dbt_filter(t3c(jcell, kcell), filter_eps/2)
2661 END DO
2662 END DO
2663 ELSE
2664 DO kcell = 1, ncell_ri
2665 DO jcell = 1, nimg
2666 CALL dbt_filter(t3c(jcell, kcell), filter_eps)
2667 END DO
2668 END DO
2669 END IF
2670
2671 IF (desymmetrize_prv) THEN
2672 ! add transposed of overlap integrals
2673 CALL dbt_create(t3c(1, 1), t_3c_tmp)
2674 DO kcell = 1, jcell
2675 DO jcell = 1, nimg
2676 CALL dbt_copy(t3c(jcell, kcell), t_3c_tmp)
2677 CALL dbt_copy(t_3c_tmp, t3c(kcell, jcell), order=[1, 3, 2], summation=.true., move_data=.true.)
2678 CALL dbt_filter(t3c(kcell, jcell), filter_eps)
2679 END DO
2680 END DO
2681 DO kcell = jcell + 1, nimg
2682 DO jcell = 1, nimg
2683 CALL dbt_copy(t3c(jcell, kcell), t_3c_tmp)
2684 CALL dbt_copy(t_3c_tmp, t3c(kcell, jcell), order=[1, 3, 2], summation=.false., move_data=.true.)
2685 CALL dbt_filter(t3c(kcell, jcell), filter_eps)
2686 END DO
2687 END DO
2688 CALL dbt_destroy(t_3c_tmp)
2689 END IF
2690 ELSEIF (nl_3c%sym == symmetric_ij) THEN
2691 DO kcell = 1, nimg
2692 DO jcell = 1, nimg
2693 CALL dbt_filter(t3c(jcell, kcell), filter_eps/2)
2694 END DO
2695 END DO
2696 ELSEIF (nl_3c%sym == symmetric_none) THEN
2697 DO kcell = 1, nimg
2698 DO jcell = 1, nimg
2699 CALL dbt_filter(t3c(jcell, kcell), filter_eps)
2700 END DO
2701 END DO
2702 ELSE
2703 cpabort("requested symmetric case not implemented")
2704 END IF
2705
2706 DO iset = 1, max_nset
2707 DO ibasis = 1, nbasis
2708 IF (ASSOCIATED(spi(iset, ibasis)%array)) DEALLOCATE (spi(iset, ibasis)%array)
2709 IF (ASSOCIATED(tspj(iset, ibasis)%array)) DEALLOCATE (tspj(iset, ibasis)%array)
2710 IF (ASSOCIATED(spk(iset, ibasis)%array)) DEALLOCATE (spk(iset, ibasis)%array)
2711 END DO
2712 END DO
2713 DEALLOCATE (spi, tspj, spk)
2714
2715 CALL timestop(handle)
2716 END SUBROUTINE build_3c_integrals
2717
2718! **************************************************************************************************
2719!> \brief Calculates the derivatives of 2-center integrals, wrt to the first center
2720!> \param t2c_der ...
2721!> this routine requires that libint has been static initialised somewhere else
2722!> \param filter_eps Filter threshold for matrix blocks
2723!> \param qs_env ...
2724!> \param nl_2c 2-center neighborlist
2725!> \param basis_i ...
2726!> \param basis_j ...
2727!> \param potential_parameter ...
2728!> \param do_kpoints ...
2729! **************************************************************************************************
2730 SUBROUTINE build_2c_derivatives(t2c_der, filter_eps, qs_env, &
2731 nl_2c, basis_i, basis_j, &
2732 potential_parameter, do_kpoints)
2733
2734 TYPE(dbcsr_type), DIMENSION(:, :), INTENT(INOUT) :: t2c_der
2735 REAL(kind=dp), INTENT(IN) :: filter_eps
2736 TYPE(qs_environment_type), POINTER :: qs_env
2737 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
2738 POINTER :: nl_2c
2739 TYPE(gto_basis_set_p_type), DIMENSION(:) :: basis_i, basis_j
2740 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
2741 LOGICAL, INTENT(IN), OPTIONAL :: do_kpoints
2742
2743 CHARACTER(len=*), PARAMETER :: routinen = 'build_2c_derivatives'
2744
2745 INTEGER :: handle, i_xyz, iatom, ibasis, icol, ikind, imax, img, irow, iset, jatom, jkind, &
2746 jset, m_max, maxli, maxlj, natom, ncoi, ncoj, nimg, nseti, nsetj, op_prv, sgfi, sgfj, &
2747 unit_id
2748 INTEGER, DIMENSION(3) :: cell_j, kp_index_lbounds, &
2749 kp_index_ubounds
2750 INTEGER, DIMENSION(:), POINTER :: lmax_i, lmax_j, lmin_i, lmin_j, npgfi, &
2751 npgfj, nsgfi, nsgfj
2752 INTEGER, DIMENSION(:, :), POINTER :: first_sgf_i, first_sgf_j
2753 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
2754 LOGICAL :: do_kpoints_prv, do_symmetric, found, &
2755 trans
2756 REAL(kind=dp) :: dab
2757 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: dij_contr, dij_rs
2758 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: dij
2759 REAL(kind=dp), DIMENSION(3) :: ri, rij, rj
2760 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_i, set_radius_j
2761 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgf_i, rpgf_j, sphi_i, sphi_j, zeti, &
2762 zetj
2763 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2764 TYPE(block_p_type), DIMENSION(3) :: block_t
2765 TYPE(cp_libint_t) :: lib
2766 TYPE(dft_control_type), POINTER :: dft_control
2767 TYPE(kpoint_type), POINTER :: kpoints
2768 TYPE(mp_para_env_type), POINTER :: para_env
2769 TYPE(neighbor_list_iterator_p_type), &
2770 DIMENSION(:), POINTER :: nl_iterator
2771 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2772
2773 CALL timeset(routinen, handle)
2774
2775 IF (PRESENT(do_kpoints)) THEN
2776 do_kpoints_prv = do_kpoints
2777 ELSE
2778 do_kpoints_prv = .false.
2779 END IF
2780
2781 op_prv = potential_parameter%potential_type
2782
2783 NULLIFY (qs_kind_set, atomic_kind_set, block_t(1)%block, block_t(2)%block, block_t(3)%block, cell_to_index)
2784
2785 ! get stuff
2786 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
2787 natom=natom, kpoints=kpoints, dft_control=dft_control, para_env=para_env)
2788
2789 IF (do_kpoints_prv) THEN
2790 nimg = SIZE(t2c_der, 1)
2791 CALL get_kpoint_info(kpoints, cell_to_index=cell_to_index)
2792 kp_index_lbounds = lbound(cell_to_index)
2793 kp_index_ubounds = ubound(cell_to_index)
2794 ELSE
2795 nimg = 1
2796 END IF
2797
2798 ! check for symmetry
2799 cpassert(SIZE(nl_2c) > 0)
2800 CALL get_neighbor_list_set_p(neighbor_list_sets=nl_2c, symmetric=do_symmetric)
2801
2802 IF (do_symmetric) THEN
2803 DO img = 1, nimg
2804 !Derivtive matrix is assymetric
2805 DO i_xyz = 1, 3
2806 cpassert(dbcsr_get_matrix_type(t2c_der(img, i_xyz)) == dbcsr_type_antisymmetric)
2807 END DO
2808 END DO
2809 ELSE
2810 DO img = 1, nimg
2811 DO i_xyz = 1, 3
2812 cpassert(dbcsr_get_matrix_type(t2c_der(img, i_xyz)) == dbcsr_type_no_symmetry)
2813 END DO
2814 END DO
2815 END IF
2816
2817 DO img = 1, nimg
2818 DO i_xyz = 1, 3
2819 CALL cp_dbcsr_alloc_block_from_nbl(t2c_der(img, i_xyz), nl_2c)
2820 END DO
2821 END DO
2822
2823 maxli = 0
2824 DO ibasis = 1, SIZE(basis_i)
2825 CALL get_gto_basis_set(gto_basis_set=basis_i(ibasis)%gto_basis_set, maxl=imax)
2826 maxli = max(maxli, imax)
2827 END DO
2828 maxlj = 0
2829 DO ibasis = 1, SIZE(basis_j)
2830 CALL get_gto_basis_set(gto_basis_set=basis_j(ibasis)%gto_basis_set, maxl=imax)
2831 maxlj = max(maxlj, imax)
2832 END DO
2833
2834 m_max = maxli + maxlj + 1
2835
2836 !Init the truncated Coulomb operator
2837 IF (op_prv == do_potential_truncated) THEN
2838
2839 IF (m_max > get_lmax_init()) THEN
2840 IF (para_env%mepos == 0) THEN
2841 CALL open_file(unit_number=unit_id, file_name=potential_parameter%filename)
2842 END IF
2843 CALL init(m_max, unit_id, para_env%mepos, para_env)
2844 IF (para_env%mepos == 0) THEN
2845 CALL close_file(unit_id)
2846 END IF
2847 END IF
2848 END IF
2849
2850 CALL init_md_ftable(nmax=m_max)
2851
2852 CALL cp_libint_init_2eri1(lib, max(maxli, maxlj))
2853 CALL cp_libint_set_contrdepth(lib, 1)
2854
2855 CALL neighbor_list_iterator_create(nl_iterator, nl_2c)
2856 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
2857
2858 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
2859 iatom=iatom, jatom=jatom, r=rij, cell=cell_j)
2860 IF (do_kpoints_prv) THEN
2861 IF (any([cell_j(1), cell_j(2), cell_j(3)] < kp_index_lbounds) .OR. &
2862 any([cell_j(1), cell_j(2), cell_j(3)] > kp_index_ubounds)) cycle
2863 img = cell_to_index(cell_j(1), cell_j(2), cell_j(3))
2864 IF (img > nimg .OR. img < 1) cycle
2865 ELSE
2866 img = 1
2867 END IF
2868
2869 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, first_sgf=first_sgf_i, lmax=lmax_i, lmin=lmin_i, &
2870 npgf=npgfi, nset=nseti, nsgf_set=nsgfi, pgf_radius=rpgf_i, set_radius=set_radius_i, &
2871 sphi=sphi_i, zet=zeti)
2872
2873 CALL get_gto_basis_set(basis_j(jkind)%gto_basis_set, first_sgf=first_sgf_j, lmax=lmax_j, lmin=lmin_j, &
2874 npgf=npgfj, nset=nsetj, nsgf_set=nsgfj, pgf_radius=rpgf_j, set_radius=set_radius_j, &
2875 sphi=sphi_j, zet=zetj)
2876
2877 IF (do_symmetric) THEN
2878 IF (iatom <= jatom) THEN
2879 irow = iatom
2880 icol = jatom
2881 ELSE
2882 irow = jatom
2883 icol = iatom
2884 END IF
2885 ELSE
2886 irow = iatom
2887 icol = jatom
2888 END IF
2889
2890 dab = norm2(rij)
2891 trans = do_symmetric .AND. (iatom > jatom)
2892
2893 DO i_xyz = 1, 3
2894 CALL dbcsr_get_block_p(matrix=t2c_der(img, i_xyz), &
2895 row=irow, col=icol, block=block_t(i_xyz)%block, found=found)
2896 cpassert(found)
2897 END DO
2898
2899 DO iset = 1, nseti
2900
2901 ncoi = npgfi(iset)*ncoset(lmax_i(iset))
2902 sgfi = first_sgf_i(1, iset)
2903
2904 DO jset = 1, nsetj
2905
2906 ncoj = npgfj(jset)*ncoset(lmax_j(jset))
2907 sgfj = first_sgf_j(1, jset)
2908
2909 IF (ncoi*ncoj > 0) THEN
2910 ALLOCATE (dij_contr(nsgfi(iset), nsgfj(jset)))
2911 ALLOCATE (dij(ncoi, ncoj, 3))
2912 dij(:, :, :) = 0.0_dp
2913
2914 ri = 0.0_dp
2915 rj = rij
2916
2917 CALL eri_2center_derivs(dij, lmin_i(iset), lmax_i(iset), npgfi(iset), zeti(:, iset), &
2918 rpgf_i(:, iset), ri, lmin_j(jset), lmax_j(jset), npgfj(jset), zetj(:, jset), &
2919 rpgf_j(:, jset), rj, dab, lib, potential_parameter)
2920
2921 DO i_xyz = 1, 3
2922
2923 dij_contr(:, :) = 0.0_dp
2924 CALL ab_contract(dij_contr, dij(:, :, i_xyz), &
2925 sphi_i(:, sgfi:), sphi_j(:, sgfj:), &
2926 ncoi, ncoj, nsgfi(iset), nsgfj(jset))
2927
2928 IF (trans) THEN
2929 !if transpose, then -1 factor for antisymmetry
2930 ALLOCATE (dij_rs(nsgfj(jset), nsgfi(iset)))
2931 dij_rs(:, :) = -1.0_dp*transpose(dij_contr)
2932 ELSE
2933 ALLOCATE (dij_rs(nsgfi(iset), nsgfj(jset)))
2934 dij_rs(:, :) = dij_contr
2935 END IF
2936
2937 CALL block_add("IN", dij_rs, &
2938 nsgfi(iset), nsgfj(jset), block_t(i_xyz)%block, &
2939 sgfi, sgfj, trans=trans)
2940 DEALLOCATE (dij_rs)
2941 END DO
2942
2943 DEALLOCATE (dij, dij_contr)
2944 END IF
2945 END DO
2946 END DO
2947 END DO
2948
2949 CALL cp_libint_cleanup_2eri1(lib)
2950 CALL neighbor_list_iterator_release(nl_iterator)
2951
2952 DO img = 1, nimg
2953 DO i_xyz = 1, 3
2954 CALL dbcsr_finalize(t2c_der(img, i_xyz))
2955 CALL dbcsr_filter(t2c_der(img, i_xyz), filter_eps)
2956 END DO
2957 END DO
2958
2959 CALL timestop(handle)
2960
2961 END SUBROUTINE build_2c_derivatives
2962
2963! **************************************************************************************************
2964!> \brief Calculates the virial coming from 2c derivatives on the fly
2965!> \param work_virial ...
2966!> \param t2c_trace the 2c tensor that we should trace with the derivatives
2967!> \param pref ...
2968!> \param qs_env ...
2969!> \param nl_2c 2-center neighborlist. Assumed to have compatible distribution with t2c_trace,
2970!> and to be non-symmetric
2971!> \param basis_i ...
2972!> \param basis_j ...
2973!> \param potential_parameter ...
2974! **************************************************************************************************
2975 SUBROUTINE calc_2c_virial(work_virial, t2c_trace, pref, qs_env, nl_2c, basis_i, basis_j, potential_parameter)
2976 REAL(dp), DIMENSION(3, 3), INTENT(INOUT) :: work_virial
2977 TYPE(dbcsr_type), INTENT(INOUT) :: t2c_trace
2978 REAL(kind=dp), INTENT(IN) :: pref
2979 TYPE(qs_environment_type), POINTER :: qs_env
2980 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
2981 POINTER :: nl_2c
2982 TYPE(gto_basis_set_p_type), DIMENSION(:) :: basis_i, basis_j
2983 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
2984
2985 CHARACTER(len=*), PARAMETER :: routinen = 'calc_2c_virial'
2986
2987 INTEGER :: handle, i_xyz, iatom, ibasis, ikind, imax, iset, j_xyz, jatom, jkind, jset, &
2988 m_max, maxli, maxlj, natom, ncoi, ncoj, nseti, nsetj, op_prv, sgfi, sgfj, unit_id
2989 INTEGER, DIMENSION(:), POINTER :: lmax_i, lmax_j, lmin_i, lmin_j, npgfi, &
2990 npgfj, nsgfi, nsgfj
2991 INTEGER, DIMENSION(:, :), POINTER :: first_sgf_i, first_sgf_j
2992 LOGICAL :: do_symmetric, found
2993 REAL(dp) :: force
2994 REAL(dp), DIMENSION(:, :), POINTER :: pblock
2995 REAL(kind=dp) :: dab
2996 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: dij_contr
2997 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: dij
2998 REAL(kind=dp), DIMENSION(3) :: ri, rij, rj, scoord
2999 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_i, set_radius_j
3000 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgf_i, rpgf_j, sphi_i, sphi_j, zeti, &
3001 zetj
3002 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
3003 TYPE(cell_type), POINTER :: cell
3004 TYPE(cp_libint_t) :: lib
3005 TYPE(dft_control_type), POINTER :: dft_control
3006 TYPE(mp_para_env_type), POINTER :: para_env
3007 TYPE(neighbor_list_iterator_p_type), &
3008 DIMENSION(:), POINTER :: nl_iterator
3009 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
3010 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
3011
3012 CALL timeset(routinen, handle)
3013
3014 op_prv = potential_parameter%potential_type
3015
3016 NULLIFY (qs_kind_set, atomic_kind_set, pblock, particle_set, cell)
3017
3018 ! get stuff
3019 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
3020 natom=natom, dft_control=dft_control, para_env=para_env, &
3021 particle_set=particle_set, cell=cell)
3022
3023 ! check for symmetry
3024 cpassert(SIZE(nl_2c) > 0)
3025 CALL get_neighbor_list_set_p(neighbor_list_sets=nl_2c, symmetric=do_symmetric)
3026 cpassert(.NOT. do_symmetric)
3027
3028 maxli = 0
3029 DO ibasis = 1, SIZE(basis_i)
3030 CALL get_gto_basis_set(gto_basis_set=basis_i(ibasis)%gto_basis_set, maxl=imax)
3031 maxli = max(maxli, imax)
3032 END DO
3033 maxlj = 0
3034 DO ibasis = 1, SIZE(basis_j)
3035 CALL get_gto_basis_set(gto_basis_set=basis_j(ibasis)%gto_basis_set, maxl=imax)
3036 maxlj = max(maxlj, imax)
3037 END DO
3038
3039 m_max = maxli + maxlj + 1
3040
3041 !Init the truncated Coulomb operator
3042 IF (op_prv == do_potential_truncated) THEN
3043
3044 IF (m_max > get_lmax_init()) THEN
3045 IF (para_env%mepos == 0) THEN
3046 CALL open_file(unit_number=unit_id, file_name=potential_parameter%filename)
3047 END IF
3048 CALL init(m_max, unit_id, para_env%mepos, para_env)
3049 IF (para_env%mepos == 0) THEN
3050 CALL close_file(unit_id)
3051 END IF
3052 END IF
3053 END IF
3054
3055 CALL init_md_ftable(nmax=m_max)
3056
3057 CALL cp_libint_init_2eri1(lib, max(maxli, maxlj))
3058 CALL cp_libint_set_contrdepth(lib, 1)
3059
3060 CALL neighbor_list_iterator_create(nl_iterator, nl_2c)
3061 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
3062
3063 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
3064 iatom=iatom, jatom=jatom, r=rij)
3065
3066 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, first_sgf=first_sgf_i, lmax=lmax_i, lmin=lmin_i, &
3067 npgf=npgfi, nset=nseti, nsgf_set=nsgfi, pgf_radius=rpgf_i, set_radius=set_radius_i, &
3068 sphi=sphi_i, zet=zeti)
3069
3070 CALL get_gto_basis_set(basis_j(jkind)%gto_basis_set, first_sgf=first_sgf_j, lmax=lmax_j, lmin=lmin_j, &
3071 npgf=npgfj, nset=nsetj, nsgf_set=nsgfj, pgf_radius=rpgf_j, set_radius=set_radius_j, &
3072 sphi=sphi_j, zet=zetj)
3073
3074 dab = norm2(rij)
3075
3076 CALL dbcsr_get_block_p(t2c_trace, iatom, jatom, pblock, found)
3077 IF (.NOT. found) cycle
3078
3079 DO iset = 1, nseti
3080
3081 ncoi = npgfi(iset)*ncoset(lmax_i(iset))
3082 sgfi = first_sgf_i(1, iset)
3083
3084 DO jset = 1, nsetj
3085
3086 ncoj = npgfj(jset)*ncoset(lmax_j(jset))
3087 sgfj = first_sgf_j(1, jset)
3088
3089 IF (ncoi*ncoj > 0) THEN
3090 ALLOCATE (dij_contr(nsgfi(iset), nsgfj(jset)))
3091 ALLOCATE (dij(ncoi, ncoj, 3))
3092 dij(:, :, :) = 0.0_dp
3093
3094 ri = 0.0_dp
3095 rj = rij
3096
3097 CALL eri_2center_derivs(dij, lmin_i(iset), lmax_i(iset), npgfi(iset), zeti(:, iset), &
3098 rpgf_i(:, iset), ri, lmin_j(jset), lmax_j(jset), npgfj(jset), zetj(:, jset), &
3099 rpgf_j(:, jset), rj, dab, lib, potential_parameter)
3100
3101 DO i_xyz = 1, 3
3102
3103 dij_contr(:, :) = 0.0_dp
3104 CALL ab_contract(dij_contr, dij(:, :, i_xyz), &
3105 sphi_i(:, sgfi:), sphi_j(:, sgfj:), &
3106 ncoi, ncoj, nsgfi(iset), nsgfj(jset))
3107
3108 force = sum(pblock(sgfi:sgfi + nsgfi(iset) - 1, sgfj:sgfj + nsgfj(jset) - 1)*dij_contr(:, :))
3109 force = pref*force
3110
3111 !iatom virial
3112 CALL real_to_scaled(scoord, particle_set(iatom)%r, cell)
3113 DO j_xyz = 1, 3
3114 work_virial(i_xyz, j_xyz) = work_virial(i_xyz, j_xyz) + force*scoord(j_xyz)
3115 END DO
3116
3117 !jatom virial
3118 CALL real_to_scaled(scoord, particle_set(iatom)%r + rij, cell)
3119 DO j_xyz = 1, 3
3120 work_virial(i_xyz, j_xyz) = work_virial(i_xyz, j_xyz) - force*scoord(j_xyz)
3121 END DO
3122 END DO
3123
3124 DEALLOCATE (dij, dij_contr)
3125 END IF
3126 END DO
3127 END DO
3128 END DO
3129
3130 CALL neighbor_list_iterator_release(nl_iterator)
3131 CALL cp_libint_cleanup_2eri1(lib)
3132
3133 CALL timestop(handle)
3134
3135 END SUBROUTINE calc_2c_virial
3136
3137! **************************************************************************************************
3138!> \brief ...
3139!> \param t2c empty DBCSR matrix
3140!> \param filter_eps Filter threshold for matrix blocks
3141!> \param qs_env ...
3142!> \param nl_2c 2-center neighborlist
3143!> \param basis_i ...
3144!> \param basis_j ...
3145!> \param potential_parameter ...
3146!> \param do_kpoints ...
3147!> \param do_hfx_kpoints ...
3148!> this routine requires that libint has been static initialised somewhere else
3149!> \param ext_kpoints ...
3150!> \param regularization_RI ...
3151! **************************************************************************************************
3152 SUBROUTINE build_2c_integrals(t2c, filter_eps, qs_env, &
3153 nl_2c, basis_i, basis_j, &
3154 potential_parameter, do_kpoints, &
3155 do_hfx_kpoints, ext_kpoints, regularization_RI)
3156
3157 TYPE(dbcsr_type), DIMENSION(:), INTENT(INOUT) :: t2c
3158 REAL(kind=dp), INTENT(IN) :: filter_eps
3159 TYPE(qs_environment_type), POINTER :: qs_env
3160 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
3161 POINTER :: nl_2c
3162 TYPE(gto_basis_set_p_type), DIMENSION(:) :: basis_i, basis_j
3163 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
3164 LOGICAL, INTENT(IN), OPTIONAL :: do_kpoints, do_hfx_kpoints
3165 TYPE(kpoint_type), OPTIONAL, POINTER :: ext_kpoints
3166 REAL(kind=dp), OPTIONAL :: regularization_ri
3167
3168 CHARACTER(len=*), PARAMETER :: routinen = 'build_2c_integrals'
3169
3170 INTEGER :: handle, i_diag, iatom, ibasis, icol, ikind, imax, img, irow, iset, jatom, jkind, &
3171 jset, m_max, maxli, maxlj, natom, ncoi, ncoj, nimg, nseti, nsetj, op_prv, sgfi, sgfj, &
3172 unit_id
3173 INTEGER, DIMENSION(3) :: cell_j, kp_index_lbounds, &
3174 kp_index_ubounds
3175 INTEGER, DIMENSION(:), POINTER :: lmax_i, lmax_j, lmin_i, lmin_j, npgfi, &
3176 npgfj, nsgfi, nsgfj
3177 INTEGER, DIMENSION(:, :), POINTER :: first_sgf_i, first_sgf_j
3178 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
3179 LOGICAL :: do_hfx_kpoints_prv, do_kpoints_prv, &
3180 do_symmetric, found, trans
3181 REAL(kind=dp) :: dab, min_zet
3182 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: sij, sij_contr, sij_rs
3183 REAL(kind=dp), DIMENSION(3) :: ri, rij, rj
3184 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_i, set_radius_j
3185 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgf_i, rpgf_j, sphi_i, sphi_j, zeti, &
3186 zetj
3187 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
3188 TYPE(block_p_type) :: block_t
3189 TYPE(cell_type), POINTER :: cell
3190 TYPE(cp_libint_t) :: lib
3191 TYPE(dft_control_type), POINTER :: dft_control
3192 TYPE(kpoint_type), POINTER :: kpoints
3193 TYPE(mp_para_env_type), POINTER :: para_env
3194 TYPE(neighbor_list_iterator_p_type), &
3195 DIMENSION(:), POINTER :: nl_iterator
3196 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
3197
3198 CALL timeset(routinen, handle)
3199
3200 IF (PRESENT(do_kpoints)) THEN
3201 do_kpoints_prv = do_kpoints
3202 ELSE
3203 do_kpoints_prv = .false.
3204 END IF
3205
3206 IF (PRESENT(do_hfx_kpoints)) THEN
3207 do_hfx_kpoints_prv = do_hfx_kpoints
3208 ELSE
3209 do_hfx_kpoints_prv = .false.
3210 END IF
3211 IF (do_hfx_kpoints_prv) THEN
3212 cpassert(do_kpoints_prv)
3213 END IF
3214
3215 op_prv = potential_parameter%potential_type
3216
3217 NULLIFY (qs_kind_set, atomic_kind_set, block_t%block, cell_to_index)
3218
3219 ! get stuff
3220 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, cell=cell, &
3221 natom=natom, dft_control=dft_control, para_env=para_env, kpoints=kpoints)
3222
3223 IF (PRESENT(ext_kpoints)) kpoints => ext_kpoints
3224
3225 IF (do_kpoints_prv) THEN
3226 nimg = SIZE(t2c)
3227 CALL get_kpoint_info(kpoints, cell_to_index=cell_to_index)
3228 kp_index_lbounds = lbound(cell_to_index)
3229 kp_index_ubounds = ubound(cell_to_index)
3230 ELSE
3231 nimg = 1
3232 END IF
3233
3234 ! check for symmetry
3235 cpassert(SIZE(nl_2c) > 0)
3236 CALL get_neighbor_list_set_p(neighbor_list_sets=nl_2c, symmetric=do_symmetric)
3237
3238 IF (do_symmetric) THEN
3239 DO img = 1, nimg
3240 cpassert(dbcsr_has_symmetry(t2c(img)))
3241 END DO
3242 ELSE
3243 DO img = 1, nimg
3244 cpassert(.NOT. dbcsr_has_symmetry(t2c(img)))
3245 END DO
3246 END IF
3247
3248 DO img = 1, nimg
3249 CALL cp_dbcsr_alloc_block_from_nbl(t2c(img), nl_2c)
3250 END DO
3251
3252 maxli = 0
3253 DO ibasis = 1, SIZE(basis_i)
3254 CALL get_gto_basis_set(gto_basis_set=basis_i(ibasis)%gto_basis_set, maxl=imax)
3255 maxli = max(maxli, imax)
3256 END DO
3257 maxlj = 0
3258 DO ibasis = 1, SIZE(basis_j)
3259 CALL get_gto_basis_set(gto_basis_set=basis_j(ibasis)%gto_basis_set, maxl=imax)
3260 maxlj = max(maxlj, imax)
3261 END DO
3262
3263 m_max = maxli + maxlj
3264
3265 !Init the truncated Coulomb operator
3266 IF (op_prv == do_potential_truncated) THEN
3267
3268 IF (m_max > get_lmax_init()) THEN
3269 IF (para_env%mepos == 0) THEN
3270 CALL open_file(unit_number=unit_id, file_name=potential_parameter%filename)
3271 END IF
3272 CALL init(m_max, unit_id, para_env%mepos, para_env)
3273 IF (para_env%mepos == 0) THEN
3274 CALL close_file(unit_id)
3275 END IF
3276 END IF
3277 END IF
3278
3279 CALL init_md_ftable(nmax=m_max)
3280
3281 CALL cp_libint_init_2eri(lib, max(maxli, maxlj))
3282 CALL cp_libint_set_contrdepth(lib, 1)
3283
3284 CALL neighbor_list_iterator_create(nl_iterator, nl_2c)
3285 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
3286
3287 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
3288 iatom=iatom, jatom=jatom, r=rij, cell=cell_j)
3289 IF (do_kpoints_prv) THEN
3290 IF (any([cell_j(1), cell_j(2), cell_j(3)] < kp_index_lbounds) .OR. &
3291 any([cell_j(1), cell_j(2), cell_j(3)] > kp_index_ubounds)) cycle
3292 img = cell_to_index(cell_j(1), cell_j(2), cell_j(3))
3293 IF (img > nimg .OR. img < 1) cycle
3294 ELSE
3295 img = 1
3296 END IF
3297
3298 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, first_sgf=first_sgf_i, lmax=lmax_i, lmin=lmin_i, &
3299 npgf=npgfi, nset=nseti, nsgf_set=nsgfi, pgf_radius=rpgf_i, set_radius=set_radius_i, &
3300 sphi=sphi_i, zet=zeti)
3301
3302 CALL get_gto_basis_set(basis_j(jkind)%gto_basis_set, first_sgf=first_sgf_j, lmax=lmax_j, lmin=lmin_j, &
3303 npgf=npgfj, nset=nsetj, nsgf_set=nsgfj, pgf_radius=rpgf_j, set_radius=set_radius_j, &
3304 sphi=sphi_j, zet=zetj)
3305
3306 IF (do_symmetric) THEN
3307 IF (iatom <= jatom) THEN
3308 irow = iatom
3309 icol = jatom
3310 ELSE
3311 irow = jatom
3312 icol = iatom
3313 END IF
3314 ELSE
3315 irow = iatom
3316 icol = jatom
3317 END IF
3318
3319 dab = norm2(rij)
3320
3321 CALL dbcsr_get_block_p(matrix=t2c(img), &
3322 row=irow, col=icol, block=block_t%block, found=found)
3323 cpassert(found)
3324 trans = do_symmetric .AND. (iatom > jatom)
3325
3326 DO iset = 1, nseti
3327
3328 ncoi = npgfi(iset)*ncoset(lmax_i(iset))
3329 sgfi = first_sgf_i(1, iset)
3330
3331 DO jset = 1, nsetj
3332
3333 ncoj = npgfj(jset)*ncoset(lmax_j(jset))
3334 sgfj = first_sgf_j(1, jset)
3335
3336 IF (ncoi*ncoj > 0) THEN
3337 ALLOCATE (sij_contr(nsgfi(iset), nsgfj(jset)))
3338 sij_contr(:, :) = 0.0_dp
3339
3340 ALLOCATE (sij(ncoi, ncoj))
3341 sij(:, :) = 0.0_dp
3342
3343 ri = 0.0_dp
3344 rj = rij
3345
3346 CALL eri_2center(sij, lmin_i(iset), lmax_i(iset), npgfi(iset), zeti(:, iset), &
3347 rpgf_i(:, iset), ri, lmin_j(jset), lmax_j(jset), npgfj(jset), zetj(:, jset), &
3348 rpgf_j(:, jset), rj, dab, lib, potential_parameter)
3349
3350 CALL ab_contract(sij_contr, sij, &
3351 sphi_i(:, sgfi:), sphi_j(:, sgfj:), &
3352 ncoi, ncoj, nsgfi(iset), nsgfj(jset))
3353
3354 DEALLOCATE (sij)
3355 IF (trans) THEN
3356 ALLOCATE (sij_rs(nsgfj(jset), nsgfi(iset)))
3357 sij_rs(:, :) = transpose(sij_contr)
3358 ELSE
3359 ALLOCATE (sij_rs(nsgfi(iset), nsgfj(jset)))
3360 sij_rs(:, :) = sij_contr
3361 END IF
3362
3363 DEALLOCATE (sij_contr)
3364
3365 ! RI regularization
3366 IF (.NOT. do_hfx_kpoints_prv .AND. PRESENT(regularization_ri) .AND. &
3367 iatom == jatom .AND. iset == jset .AND. &
3368 cell_j(1) == 0 .AND. cell_j(2) == 0 .AND. cell_j(3) == 0) THEN
3369 DO i_diag = 1, nsgfi(iset)
3370 min_zet = minval(zeti(:, iset))
3371 cpassert(min_zet > 1.0e-10_dp)
3372 sij_rs(i_diag, i_diag) = sij_rs(i_diag, i_diag) + &
3373 regularization_ri*max(1.0_dp, 1.0_dp/min_zet)
3374 END DO
3375 END IF
3376
3377 CALL block_add("IN", sij_rs, &
3378 nsgfi(iset), nsgfj(jset), block_t%block, &
3379 sgfi, sgfj, trans=trans)
3380 DEALLOCATE (sij_rs)
3381
3382 END IF
3383 END DO
3384 END DO
3385 END DO
3386
3387 CALL cp_libint_cleanup_2eri(lib)
3388
3389 CALL neighbor_list_iterator_release(nl_iterator)
3390 DO img = 1, nimg
3391 CALL dbcsr_finalize(t2c(img))
3392 CALL dbcsr_filter(t2c(img), filter_eps)
3393 END DO
3394
3395 CALL timestop(handle)
3396
3397 END SUBROUTINE build_2c_integrals
3398
3399! **************************************************************************************************
3400!> \brief ...
3401!> \param tensor tensor with data. Data is cleared after compression.
3402!> \param blk_indices ...
3403!> \param compressed compressed tensor data
3404!> \param eps all entries < eps are discarded
3405!> \param memory ...
3406! **************************************************************************************************
3407 SUBROUTINE compress_tensor(tensor, blk_indices, compressed, eps, memory)
3408 TYPE(dbt_type), INTENT(INOUT) :: tensor
3409 INTEGER, ALLOCATABLE, DIMENSION(:, :), &
3410 INTENT(INOUT) :: blk_indices
3411 TYPE(hfx_compression_type), INTENT(INOUT) :: compressed
3412 REAL(dp), INTENT(IN) :: eps
3413 REAL(dp), INTENT(INOUT) :: memory
3414
3415 INTEGER :: buffer_left, buffer_size, buffer_start, &
3416 i, iblk, memory_usage, nbits, nblk, &
3417 nints, offset, shared_offset
3418 INTEGER(int_8) :: estimate_to_store_int, &
3419 storage_counter_integrals
3420 INTEGER, DIMENSION(3) :: ind
3421 LOGICAL :: found
3422 REAL(dp) :: spherical_estimate
3423 REAL(dp), ALLOCATABLE, DIMENSION(:, :, :), TARGET :: blk_data
3424 REAL(dp), DIMENSION(:), POINTER :: blk_data_1d
3425 TYPE(dbt_iterator_type) :: iter
3426 TYPE(hfx_cache_type), DIMENSION(:), POINTER :: integral_caches
3427 TYPE(hfx_cache_type), POINTER :: maxval_cache
3428 TYPE(hfx_container_type), DIMENSION(:), POINTER :: integral_containers
3429 TYPE(hfx_container_type), POINTER :: maxval_container
3430
3431 CALL dealloc_containers(compressed, memory_usage)
3432 CALL alloc_containers(compressed, 1)
3433
3434 maxval_container => compressed%maxval_container(1)
3435 integral_containers => compressed%integral_containers(:, 1)
3436
3437 CALL hfx_init_container(maxval_container, memory_usage, .false.)
3438 DO i = 1, 64
3439 CALL hfx_init_container(integral_containers(i), memory_usage, .false.)
3440 END DO
3441
3442 maxval_cache => compressed%maxval_cache(1)
3443 integral_caches => compressed%integral_caches(:, 1)
3444
3445 IF (ALLOCATED(blk_indices)) DEALLOCATE (blk_indices)
3446 ALLOCATE (blk_indices(dbt_get_num_blocks(tensor), 3))
3447 shared_offset = 0
3448!$OMP PARALLEL DEFAULT(NONE) SHARED(tensor,blk_indices,shared_offset) &
3449!$OMP PRIVATE(iter,ind,offset,nblk,iblk)
3450 CALL dbt_iterator_start(iter, tensor)
3451 nblk = dbt_iterator_num_blocks(iter)
3452!$OMP CRITICAL
3453 offset = shared_offset
3454 shared_offset = shared_offset + nblk
3455!$OMP END CRITICAL
3456 DO iblk = 1, nblk
3457 CALL dbt_iterator_next_block(iter, ind)
3458 blk_indices(offset + iblk, :) = ind(:)
3459 END DO
3460 CALL dbt_iterator_stop(iter)
3461!$OMP END PARALLEL
3462
3463 ! Can not use the tensor iterator here because the order of the blocks is not guaranteed.
3464 DO i = 1, SIZE(blk_indices, 1)
3465 ind = blk_indices(i, :)
3466 CALL dbt_get_block(tensor, ind, blk_data, found)
3467 cpassert(found)
3468 nints = SIZE(blk_data)
3469 blk_data_1d(1:nints) => blk_data
3470 spherical_estimate = maxval(abs(blk_data_1d))
3471 IF (spherical_estimate == 0.0_dp) spherical_estimate = tiny(spherical_estimate)
3472 estimate_to_store_int = exponent(spherical_estimate)
3473 estimate_to_store_int = max(estimate_to_store_int, -15_int_8)
3474
3475 CALL hfx_add_single_cache_element(estimate_to_store_int, 6, &
3476 maxval_cache, maxval_container, memory_usage, &
3477 .false.)
3478
3479 spherical_estimate = set_exponent(1.0_dp, estimate_to_store_int + 1)
3480
3481 nbits = exponent(anint(spherical_estimate/eps)) + 1
3482 IF (nbits > 64) THEN
3483 CALL cp_abort(__location__, &
3484 "Overflow during tensor compression. Please use a larger EPS_FILTER or EPS_STORAGE_SCALING")
3485 END IF
3486
3487 buffer_left = nints
3488 buffer_start = 1
3489
3490 DO WHILE (buffer_left > 0)
3491 buffer_size = min(buffer_left, cache_size)
3492 CALL hfx_add_mult_cache_elements(blk_data_1d(buffer_start:), &
3493 buffer_size, nbits, &
3494 integral_caches(nbits), &
3495 integral_containers(nbits), &
3496 eps, 1.0_dp, &
3497 memory_usage, &
3498 .false.)
3499 buffer_left = buffer_left - buffer_size
3500 buffer_start = buffer_start + buffer_size
3501 END DO
3502
3503 NULLIFY (blk_data_1d); DEALLOCATE (blk_data)
3504 END DO
3505
3506 CALL dbt_clear(tensor)
3507
3508 storage_counter_integrals = memory_usage*cache_size
3509 memory = memory + real(storage_counter_integrals, dp)/1024/128
3510 !WRITE (UNIT=iw, FMT="((T3,A,T60,I21))") &
3511 ! "HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: ", memory
3512
3513 CALL hfx_flush_last_cache(6, maxval_cache, maxval_container, memory_usage, &
3514 .false.)
3515 DO i = 1, 64
3516 CALL hfx_flush_last_cache(i, integral_caches(i), integral_containers(i), &
3517 memory_usage, .false.)
3518 END DO
3519
3520 CALL hfx_reset_cache_and_container(maxval_cache, maxval_container, memory_usage, .false.)
3521 DO i = 1, 64
3522 CALL hfx_reset_cache_and_container(integral_caches(i), integral_containers(i), &
3523 memory_usage, .false.)
3524 END DO
3525
3526 END SUBROUTINE
3527
3528! **************************************************************************************************
3529!> \brief ...
3530!> \param tensor empty tensor which is filled by decompressed data
3531!> \param blk_indices indices of blocks to be reserved
3532!> \param compressed compressed data
3533!> \param eps all entries < eps are discarded
3534! **************************************************************************************************
3535 SUBROUTINE decompress_tensor(tensor, blk_indices, compressed, eps)
3536
3537 TYPE(dbt_type), INTENT(INOUT) :: tensor
3538 INTEGER, DIMENSION(:, :) :: blk_indices
3539 TYPE(hfx_compression_type), INTENT(INOUT) :: compressed
3540 REAL(dp), INTENT(IN) :: eps
3541
3542 INTEGER :: a, b, buffer_left, buffer_size, &
3543 buffer_start, i, memory_usage, nbits, &
3544 nblk_per_thread, nints
3545 INTEGER(int_8) :: estimate_to_store_int
3546 INTEGER, DIMENSION(3) :: blk_size, ind
3547 REAL(dp) :: spherical_estimate
3548 REAL(dp), ALLOCATABLE, DIMENSION(:), TARGET :: blk_data
3549 REAL(dp), DIMENSION(:, :, :), POINTER :: blk_data_3d
3550 TYPE(hfx_cache_type), DIMENSION(:), POINTER :: integral_caches
3551 TYPE(hfx_cache_type), POINTER :: maxval_cache
3552 TYPE(hfx_container_type), DIMENSION(:), POINTER :: integral_containers
3553 TYPE(hfx_container_type), POINTER :: maxval_container
3554
3555 maxval_cache => compressed%maxval_cache(1)
3556 maxval_container => compressed%maxval_container(1)
3557 integral_caches => compressed%integral_caches(:, 1)
3558 integral_containers => compressed%integral_containers(:, 1)
3559
3560 memory_usage = 0
3561
3562 CALL hfx_decompress_first_cache(6, maxval_cache, maxval_container, memory_usage, .false.)
3563
3564 DO i = 1, 64
3565 CALL hfx_decompress_first_cache(i, integral_caches(i), integral_containers(i), &
3566 memory_usage, .false.)
3567 END DO
3568
3569!TODO: Parallelize creation of block list.
3570!$OMP PARALLEL DEFAULT(NONE) SHARED(tensor,blk_indices) PRIVATE(nblk_per_thread,A,b)
3571 nblk_per_thread = SIZE(blk_indices, 1)/omp_get_num_threads() + 1
3572 a = omp_get_thread_num()*nblk_per_thread + 1
3573 b = min(a + nblk_per_thread, SIZE(blk_indices, 1))
3574 CALL dbt_reserve_blocks(tensor, blk_indices(a:b, :))
3575!$OMP END PARALLEL
3576
3577 ! Can not use the tensor iterator here because the order of the blocks is not guaranteed.
3578 DO i = 1, SIZE(blk_indices, 1)
3579 ind = blk_indices(i, :)
3580 CALL dbt_blk_sizes(tensor, ind, blk_size)
3581 nints = product(blk_size)
3582 CALL hfx_get_single_cache_element( &
3583 estimate_to_store_int, 6, &
3584 maxval_cache, maxval_container, memory_usage, &
3585 .false.)
3586
3587 spherical_estimate = set_exponent(1.0_dp, estimate_to_store_int + 1)
3588
3589 nbits = exponent(anint(spherical_estimate/eps)) + 1
3590
3591 buffer_left = nints
3592 buffer_start = 1
3593
3594 ALLOCATE (blk_data(nints))
3595 DO WHILE (buffer_left > 0)
3596 buffer_size = min(buffer_left, cache_size)
3597 CALL hfx_get_mult_cache_elements(blk_data(buffer_start), &
3598 buffer_size, nbits, &
3599 integral_caches(nbits), &
3600 integral_containers(nbits), &
3601 eps, 1.0_dp, &
3602 memory_usage, &
3603 .false.)
3604 buffer_left = buffer_left - buffer_size
3605 buffer_start = buffer_start + buffer_size
3606 END DO
3607
3608 blk_data_3d(1:blk_size(1), 1:blk_size(2), 1:blk_size(3)) => blk_data
3609 CALL dbt_put_block(tensor, ind, blk_size, blk_data_3d)
3610 NULLIFY (blk_data_3d); DEALLOCATE (blk_data)
3611 END DO
3612
3613 CALL hfx_reset_cache_and_container(maxval_cache, maxval_container, memory_usage, .false.)
3614 DO i = 1, 64
3615 CALL hfx_reset_cache_and_container(integral_caches(i), integral_containers(i), &
3616 memory_usage, .false.)
3617 END DO
3618 END SUBROUTINE
3619
3620! **************************************************************************************************
3621!> \brief ...
3622!> \param tensor ...
3623!> \param nze ...
3624!> \param occ ...
3625! **************************************************************************************************
3626 SUBROUTINE get_tensor_occupancy(tensor, nze, occ)
3627 TYPE(dbt_type), INTENT(IN) :: tensor
3628 INTEGER(int_8), INTENT(OUT) :: nze
3629 REAL(dp), INTENT(OUT) :: occ
3630
3631 INTEGER, DIMENSION(dbt_ndims(tensor)) :: dims
3632
3633 nze = dbt_get_nze_total(tensor)
3634 CALL dbt_get_info(tensor, nfull_total=dims)
3635 occ = real(nze, dp)/product(real(dims, dp))
3636
3637 END SUBROUTINE
3638
3639END MODULE
imax
static int imax(int x, int y)
Returns the larger of two given integers (missing from the C standard)
Definition dbm_internal.h:15
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
tensor
struct tensor_ tensor
ai_contraction::block_add
Definition ai_contraction.F:43
qs_neighbor_list_types::nl_sub_iterate
Definition qs_neighbor_list_types.F:96
ai_contraction_sphi
Contraction of integrals over primitive Cartesian Gaussians based on the contraction matrix sphi whic...
Definition ai_contraction_sphi.F:15
ai_contraction_sphi::abc_contract_xsmm
subroutine, public abc_contract_xsmm(abcint, sabc, sphi_a, sphi_b, sphi_c, ncoa, ncob, ncoc, nsgfa, nsgfb, nsgfc, cpp_buffer, ccp_buffer, prefac, pstfac)
3-center contraction routine from primitive cartesian Gaussians to spherical Gaussian functions; can ...
Definition ai_contraction_sphi.F:255
ai_contraction_sphi::ab_contract
subroutine, public ab_contract(abint, sab, sphi_a, sphi_b, ncoa, ncob, nsgfa, nsgfb)
contract overlap integrals (a,b) and transfer to spherical Gaussians
Definition ai_contraction_sphi.F:52
ai_contraction
Set of routines to: Contract integrals over primitive Gaussians Decontract (density) matrices Trace m...
Definition ai_contraction.F:18
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum)
...
Definition basis_set_types.F:624
block_p_types
collect pointers to a block of reals
Definition block_p_types.F:14
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::real_to_scaled
subroutine, public real_to_scaled(s, r, cell)
Transform real to scaled cell coordinates. s=h_inv*r.
Definition cell_types.F:486
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
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_has_symmetry
logical function, public dbcsr_has_symmetry(matrix)
...
Definition cp_dbcsr_api.F:914
cp_dbcsr_api::dbcsr_get_matrix_type
character function, public dbcsr_get_matrix_type(matrix)
...
Definition cp_dbcsr_api.F:847
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:679
cp_dbcsr_api::dbcsr_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:644
cp_dbcsr_api::dbcsr_finalize
subroutine, public dbcsr_finalize(matrix)
...
Definition cp_dbcsr_api.F:659
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_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:308
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:119
dbt_api
This is the start of a dbt_api, all publically needed functions are exported here....
Definition dbt_api.F:17
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
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
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition gamma.F:15
gamma::init_md_ftable
subroutine, public init_md_ftable(nmax)
Initialize a table of F_n(t) values in the range 0 <= t <= 12 with a stepsize of 0....
Definition gamma.F:540
hfx_compression_methods
routines and types for Hartree-Fock-Exchange
Definition hfx_compression_methods.F:14
hfx_compression_methods::hfx_add_single_cache_element
subroutine, public hfx_add_single_cache_element(value, nbits, cache, container, memory_usage, use_disk_storage, max_val_memory)
This routine adds an int_8 value to a cache. If the cache is full a compression routine is invoked an...
Definition hfx_compression_methods.F:72
hfx_compression_methods::hfx_get_mult_cache_elements
subroutine, public hfx_get_mult_cache_elements(values, nints, nbits, cache, container, eps_schwarz, pmax_entry, memory_usage, use_disk_storage)
This routine returns a bunch real values from a cache. If the cache is empty a decompression routine ...
Definition hfx_compression_methods.F:421
hfx_compression_methods::hfx_flush_last_cache
subroutine, public hfx_flush_last_cache(nbits, cache, container, memory_usage, use_disk_storage)
This routine compresses the last probably not yet compressed cache into a container
Definition hfx_compression_methods.F:305
hfx_compression_methods::hfx_get_single_cache_element
subroutine, public hfx_get_single_cache_element(value, nbits, cache, container, memory_usage, use_disk_storage)
This routine returns an int_8 value from a cache. If the cache is empty a decompression routine is in...
Definition hfx_compression_methods.F:168
hfx_compression_methods::hfx_decompress_first_cache
subroutine, public hfx_decompress_first_cache(nbits, cache, container, memory_usage, use_disk_storage)
This routine decompresses the first bunch of data in a container and copies them into a cache
Definition hfx_compression_methods.F:282
hfx_compression_methods::hfx_add_mult_cache_elements
subroutine, public hfx_add_mult_cache_elements(values, nints, nbits, cache, container, eps_schwarz, pmax_entry, memory_usage, use_disk_storage)
This routine adds an a few real values to a cache. If the cache is full a compression routine is invo...
Definition hfx_compression_methods.F:341
hfx_compression_methods::hfx_reset_cache_and_container
subroutine, public hfx_reset_cache_and_container(cache, container, memory_usage, do_disk_storage)
This routine resets the containers list pointer to the first element and moves the element counters o...
Definition hfx_compression_methods.F:251
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::hfx_init_container
subroutine, public hfx_init_container(container, memory_usage, do_disk_storage)
This routine deletes all list entries in a container in order to deallocate the memory.
Definition hfx_types.F:2522
hfx_types::alloc_containers
subroutine, public alloc_containers(data, bin_size)
...
Definition hfx_types.F:2905
hfx_types::dealloc_containers
subroutine, public dealloc_containers(data, memory_usage)
...
Definition hfx_types.F:2873
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_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:807
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:807
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:807
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:807
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition kinds.F:54
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::sp
integer, parameter, public sp
Definition kinds.F:33
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
libint_2c_3c
2- and 3-center electron repulsion integral routines based on libint2 Currently available operators: ...
Definition libint_2c_3c.F:14
libint_2c_3c::eri_2center
subroutine, public eri_2center(int_ab, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, dab, lib, potential_parameter)
Computes the 2-center electron repulsion integrals (a|b) for a given set of cartesian gaussian orbita...
Definition libint_2c_3c.F:795
libint_2c_3c::eri_3center
subroutine, public eri_3center(int_abc, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, lc_min, lc_max, npgfc, zetc, rpgfc, rc, dab, dac, dbc, lib, potential_parameter, int_abc_ext)
Computes the 3-center electron repulsion integrals (ab|c) for a given set of cartesian gaussian orbit...
Definition libint_2c_3c.F:114
libint_2c_3c::cutoff_screen_factor
real(kind=dp), parameter, public cutoff_screen_factor
Definition libint_2c_3c.F:48
libint_2c_3c::eri_2center_derivs
subroutine, public eri_2center_derivs(der_ab, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, dab, lib, potential_parameter)
Computes the 2-center derivatives of the electron repulsion integrals (a|b) for a given set of cartes...
Definition libint_2c_3c.F:1005
libint_2c_3c::eri_3center_derivs
subroutine, public eri_3center_derivs(der_abc_1, der_abc_2, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, lc_min, lc_max, npgfc, zetc, rpgfc, rc, dab, dac, dbc, lib, potential_parameter, der_abc_1_ext, der_abc_2_ext)
Computes the derivatives of the 3-center electron repulsion integrals (ab|c) for a given set of carte...
Definition libint_2c_3c.F:443
libint_wrapper
Interface to the Libint-Library or a c++ wrapper.
Definition libint_wrapper.F:15
libint_wrapper::cp_libint_cleanup_3eri1
subroutine, public cp_libint_cleanup_3eri1(lib)
Definition libint_wrapper.F:1206
libint_wrapper::cp_libint_init_3eri1
subroutine, public cp_libint_init_3eri1(lib, max_am)
Definition libint_wrapper.F:1140
libint_wrapper::cp_libint_cleanup_2eri1
subroutine, public cp_libint_cleanup_2eri1(lib)
Definition libint_wrapper.F:1216
libint_wrapper::cp_libint_init_2eri1
subroutine, public cp_libint_init_2eri1(lib, max_am)
Definition libint_wrapper.F:1152
libint_wrapper::cp_libint_init_2eri
subroutine, public cp_libint_init_2eri(lib, max_am)
Definition libint_wrapper.F:1164
libint_wrapper::cp_libint_init_3eri
subroutine, public cp_libint_init_3eri(lib, max_am)
Definition libint_wrapper.F:1128
libint_wrapper::cp_libint_cleanup_3eri
subroutine, public cp_libint_cleanup_3eri(lib)
Definition libint_wrapper.F:1196
libint_wrapper::cp_libint_set_contrdepth
subroutine, public cp_libint_set_contrdepth(lib, contrdepth)
Definition libint_wrapper.F:1098
libint_wrapper::cp_libint_cleanup_2eri
subroutine, public cp_libint_cleanup_2eri(lib)
Definition libint_wrapper.F:1226
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
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_neighbor_list_types::neighbor_list_iterator_create
subroutine, public neighbor_list_iterator_create(iterator_set, nl, search, nthread)
Neighbor list iterator functions.
Definition qs_neighbor_list_types.F:165
qs_neighbor_list_types::neighbor_list_iterator_release
subroutine, public neighbor_list_iterator_release(iterator_set)
...
Definition qs_neighbor_list_types.F:251
qs_neighbor_list_types::get_neighbor_list_set_p
subroutine, public get_neighbor_list_set_p(neighbor_list_sets, nlist, symmetric)
Return the components of the first neighbor list set.
Definition qs_neighbor_list_types.F:993
qs_neighbor_list_types::neighbor_list_iterate
integer function, public neighbor_list_iterate(iterator_set, mepos)
...
Definition qs_neighbor_list_types.F:351
qs_neighbor_list_types::get_iterator_info
subroutine, public get_iterator_info(iterator_set, mepos, ikind, jkind, nkind, ilist, nlist, inode, nnode, iatom, jatom, r, cell)
...
Definition qs_neighbor_list_types.F:549
qs_neighbor_lists
Generate the atomic neighbor lists.
Definition qs_neighbor_lists.F:19
qs_neighbor_lists::atom2d_cleanup
subroutine, public atom2d_cleanup(atom2d)
free the internals of atom2d
Definition qs_neighbor_lists.F:130
qs_neighbor_lists::pair_radius_setup
subroutine, public pair_radius_setup(present_a, present_b, radius_a, radius_b, pair_radius, prmin)
...
Definition qs_neighbor_lists.F:1626
qs_neighbor_lists::build_neighbor_lists
subroutine, public build_neighbor_lists(ab_list, particle_set, atom, cell, pair_radius, subcells, mic, symmetric, molecular, subset_of_mol, current_subset, operator_type, nlname, atomb_to_keep)
Build simple pair neighbor lists.
Definition qs_neighbor_lists.F:1028
qs_neighbor_lists::atom2d_build
subroutine, public atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, molecule_set, molecule_only, particle_set)
Build some distribution structure of atoms, refactored from build_qs_neighbor_lists.
Definition qs_neighbor_lists.F:172
qs_tensors_types
Utility methods to build 3-center integral tensors of various types.
Definition qs_tensors_types.F:12
qs_tensors_types::symmetrik_ik
integer, parameter, public symmetrik_ik
Definition qs_tensors_types.F:52
qs_tensors_types::symmetric_jk
integer, parameter, public symmetric_jk
Definition qs_tensors_types.F:52
qs_tensors_types::symmetric_ijk
integer, parameter, public symmetric_ijk
Definition qs_tensors_types.F:52
qs_tensors_types::symmetric_ij
integer, parameter, public symmetric_ij
Definition qs_tensors_types.F:52
qs_tensors_types::symmetric_none
integer, parameter, public symmetric_none
Definition qs_tensors_types.F:52
qs_tensors_types::distribution_3d_destroy
subroutine, public distribution_3d_destroy(dist)
Destroy a 3d distribution.
Definition qs_tensors_types.F:135
qs_tensors
Utility methods to build 3-center integral tensors of various types.
Definition qs_tensors.F:11
qs_tensors::build_2c_integrals
subroutine, public build_2c_integrals(t2c, filter_eps, qs_env, nl_2c, basis_i, basis_j, potential_parameter, do_kpoints, do_hfx_kpoints, ext_kpoints, regularization_ri)
...
Definition qs_tensors.F:3156
qs_tensors::calc_3c_virial
subroutine, public calc_3c_virial(work_virial, t3c_trace, pref, qs_env, nl_3c, basis_i, basis_j, basis_k, potential_parameter, der_eps, op_pos)
Calculates the 3c virial contributions on the fly.
Definition qs_tensors.F:1629
qs_tensors::build_3c_derivatives
subroutine, public build_3c_derivatives(t3c_der_i, t3c_der_k, filter_eps, qs_env, nl_3c, basis_i, basis_j, basis_k, potential_parameter, der_eps, op_pos, do_kpoints, do_hfx_kpoints, bounds_i, bounds_j, bounds_k, ri_range, img_to_ri_cell)
Build 3-center derivative tensors.
Definition qs_tensors.F:926
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
qs_tensors::build_3c_integrals
subroutine, public build_3c_integrals(t3c, filter_eps, qs_env, nl_3c, basis_i, basis_j, basis_k, potential_parameter, int_eps, op_pos, do_kpoints, do_hfx_kpoints, desymmetrize, cell_sym, bounds_i, bounds_j, bounds_k, ri_range, img_to_ri_cell, cell_to_index_ext)
Build 3-center integral tensor.
Definition qs_tensors.F:2123
qs_tensors::neighbor_list_3c_iterate
recursive integer function, public neighbor_list_3c_iterate(iterator)
Iterate 3c-nl iterator.
Definition qs_tensors.F:467
qs_tensors::compress_tensor
subroutine, public compress_tensor(tensor, blk_indices, compressed, eps, memory)
...
Definition qs_tensors.F:3408
qs_tensors::neighbor_list_3c_iterator_destroy
subroutine, public neighbor_list_3c_iterator_destroy(iterator)
Destroy 3c-nl iterator.
Definition qs_tensors.F:445
qs_tensors::neighbor_list_3c_destroy
subroutine, public neighbor_list_3c_destroy(ijk_list)
Destroy 3c neighborlist.
Definition qs_tensors.F:383
qs_tensors::calc_2c_virial
subroutine, public calc_2c_virial(work_virial, t2c_trace, pref, qs_env, nl_2c, basis_i, basis_j, potential_parameter)
Calculates the virial coming from 2c derivatives on the fly.
Definition qs_tensors.F:2976
qs_tensors::decompress_tensor
subroutine, public decompress_tensor(tensor, blk_indices, compressed, eps)
...
Definition qs_tensors.F:3536
qs_tensors::build_2c_derivatives
subroutine, public build_2c_derivatives(t2c_der, filter_eps, qs_env, nl_2c, basis_i, basis_j, potential_parameter, do_kpoints)
Calculates the derivatives of 2-center integrals, wrt to the first center.
Definition qs_tensors.F:2733
qs_tensors::get_tensor_occupancy
subroutine, public get_tensor_occupancy(tensor, nze, occ)
...
Definition qs_tensors.F:3627
qs_tensors::build_3c_neighbor_lists
subroutine, public build_3c_neighbor_lists(ijk_list, basis_i, basis_j, basis_k, dist_3d, potential_parameter, name, qs_env, sym_ij, sym_jk, sym_ik, molecular, op_pos, own_dist)
Build a 3-center neighbor list.
Definition qs_tensors.F:282
qs_tensors::neighbor_list_3c_iterator_create
subroutine, public neighbor_list_3c_iterator_create(iterator, ijk_nl)
Create a 3-center neighborlist iterator.
Definition qs_tensors.F:400
qs_tensors::get_3c_iterator_info
subroutine, public get_3c_iterator_info(iterator, ikind, jkind, kkind, nkind, iatom, jatom, katom, rij, rjk, rik, cell_j, cell_k)
Get info of current iteration.
Definition qs_tensors.F:564
t_c_g0
This module computes the basic integrals for the truncated coulomb operator.
Definition t_c_g0.F:57
t_c_g0::init
subroutine, public init(nder, iunit, mepos, group)
...
Definition t_c_g0.F:1357
t_c_g0::get_lmax_init
integer function, public get_lmax_init()
Returns the value of nderiv_init so that one can check if opening the potential file is worhtwhile.
Definition t_c_g0.F:1464
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
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:94
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
block_p_types::block_p_type
Definition block_p_types.F:23
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_array_utils::cp_2d_r_p_type
represent a pointer to a 2d array
Definition cp_array_utils.F:109
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
distribution_2d_types::distribution_2d_type
distributes pairs on a 2d grid of processors
Definition distribution_2d_types.F:62
hfx_types::hfx_cache_type
Definition hfx_types.F:241
hfx_types::hfx_compression_type
Definition hfx_types.F:351
hfx_types::hfx_container_type
Definition hfx_types.F:253
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
libint_2c_3c::libint_potential_type
Definition libint_2c_3c.F:66
libint_wrapper::cp_libint_t
Definition libint_wrapper.F:69
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_types::molecule_type
Definition molecule_types.F:110
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_neighbor_list_types::neighbor_list_iterator_p_type
Definition qs_neighbor_list_types.F:117
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_neighbor_lists::local_atoms_type
Definition qs_neighbor_lists.F:103
qs_tensors_types::distribution_3d_type
Definition qs_tensors_types.F:57
qs_tensors_types::neighbor_list_3c_iterator_type
Definition qs_tensors_types.F:70
qs_tensors_types::neighbor_list_3c_type
Definition qs_tensors_types.F:63