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kpoint_coulomb_2c.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines to compute the Coulomb integral V_(alpha beta)(k) for a k-point k using lattice
10!> summation in real space. These integrals are e.g. needed in periodic RI for RPA, GW
11!> \par History
12!> 2018.05 created [Jan Wilhelm]
13!> \author Jan Wilhelm
14! **************************************************************************************************
15MODULE kpoint_coulomb_2c
16 USE atomic_kind_types, ONLY: atomic_kind_type,&
17 get_atomic_kind_set
18 USE basis_set_types, ONLY: gto_basis_set_type
19 USE cell_types, ONLY: cell_type,&
20 get_cell,&
21 pbc
22 USE dbcsr_api, ONLY: &
23 dbcsr_create, dbcsr_init_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
24 dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, &
25 dbcsr_release_p, dbcsr_reserve_all_blocks, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry
26 USE generic_shg_integrals, ONLY: int_operators_r12_ab_shg
27 USE generic_shg_integrals_init, ONLY: contraction_matrix_shg
28 USE kinds, ONLY: dp
29 USE kpoint_types, ONLY: get_kpoint_info,&
30 kpoint_type
31 USE mathconstants, ONLY: twopi
32 USE particle_types, ONLY: particle_type
33 USE qs_kind_types, ONLY: get_qs_kind,&
34 qs_kind_type
35#include "./base/base_uses.f90"
36
37 IMPLICIT NONE
38
39 PRIVATE
40
41 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'kpoint_coulomb_2c'
42
43 PUBLIC :: build_2c_coulomb_matrix_kp
44
45! **************************************************************************************************
46
47 TYPE two_d_util_type
48 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: block
49 END TYPE
50
51CONTAINS
52
53! **************************************************************************************************
54!> \brief ...
55!> \param matrix_v_kp ...
56!> \param kpoints ...
57!> \param basis_type ...
58!> \param cell ...
59!> \param particle_set ...
60!> \param qs_kind_set ...
61!> \param atomic_kind_set ...
62!> \param size_lattice_sum ...
63!> \param operator_type ...
64!> \param ikp_start ...
65!> \param ikp_end ...
66! **************************************************************************************************
67 SUBROUTINE build_2c_coulomb_matrix_kp(matrix_v_kp, kpoints, basis_type, cell, particle_set, qs_kind_set, &
68 atomic_kind_set, size_lattice_sum, operator_type, ikp_start, ikp_end)
69
70 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_v_kp
71 TYPE(kpoint_type), POINTER :: kpoints
72 CHARACTER(LEN=*), INTENT(IN) :: basis_type
73 TYPE(cell_type), POINTER :: cell
74 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
75 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
76 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
77 INTEGER :: size_lattice_sum, operator_type, &
78 ikp_start, ikp_end
79
80 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_2c_coulomb_matrix_kp'
81
82 INTEGER :: handle, total_periodicity
83 TYPE(dbcsr_type), POINTER :: matrix_v_l_tmp
84
85 CALL timeset(routinen, handle)
86
87 CALL check_periodicity(cell, kpoints, total_periodicity)
88
89 CALL allocate_tmp(matrix_v_l_tmp, matrix_v_kp, ikp_start)
90
91 CALL lattice_sum(matrix_v_kp, kpoints, basis_type, cell, particle_set, &
92 qs_kind_set, atomic_kind_set, size_lattice_sum, matrix_v_l_tmp, &
93 operator_type, ikp_start, ikp_end)
94
95 CALL deallocate_tmp(matrix_v_l_tmp)
96
97 CALL timestop(handle)
98
99 END SUBROUTINE build_2c_coulomb_matrix_kp
100
101! **************************************************************************************************
102!> \brief ...
103!> \param matrix_v_kp ...
104!> \param kpoints ...
105!> \param basis_type ...
106!> \param cell ...
107!> \param particle_set ...
108!> \param qs_kind_set ...
109!> \param atomic_kind_set ...
110!> \param size_lattice_sum ...
111!> \param matrix_v_L_tmp ...
112!> \param operator_type ...
113!> \param ikp_start ...
114!> \param ikp_end ...
115! **************************************************************************************************
116 SUBROUTINE lattice_sum(matrix_v_kp, kpoints, basis_type, cell, particle_set, &
117 qs_kind_set, atomic_kind_set, size_lattice_sum, matrix_v_L_tmp, &
118 operator_type, ikp_start, ikp_end)
119
120 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_v_kp
121 TYPE(kpoint_type), POINTER :: kpoints
122 CHARACTER(LEN=*), INTENT(IN) :: basis_type
123 TYPE(cell_type), POINTER :: cell
124 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
125 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
126 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
127 INTEGER :: size_lattice_sum
128 TYPE(dbcsr_type), POINTER :: matrix_v_l_tmp
129 INTEGER :: operator_type, ikp_start, ikp_end
130
131 CHARACTER(LEN=*), PARAMETER :: routinen = 'lattice_sum'
132
133 INTEGER :: factor, handle, i_block, i_x, i_x_inner, i_x_outer, ik, j_y, j_y_inner, &
134 j_y_outer, k_z, k_z_inner, k_z_outer, nkp, x_max, x_min, y_max, y_min, z_max, z_min
135 INTEGER, DIMENSION(3) :: nkp_grid, periodic
136 REAL(kind=dp) :: coskl, sinkl
137 REAL(kind=dp), DIMENSION(3) :: vec_l, vec_s
138 REAL(kind=dp), DIMENSION(3, 3) :: hmat
139 TYPE(two_d_util_type), ALLOCATABLE, DIMENSION(:) :: blocks_v_l, blocks_v_l_store
140 TYPE(two_d_util_type), ALLOCATABLE, &
141 DIMENSION(:, :, :) :: blocks_v_kp
142
143 CALL timeset(routinen, handle)
144
145 CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid, nkp=nkp)
146 CALL get_cell(cell=cell, h=hmat, periodic=periodic)
147
148 IF (modulo(nkp_grid(1), 2) == 1) THEN
149 factor = 3**(size_lattice_sum - 1)
150 ELSE IF (modulo(nkp_grid(1), 2) == 0) THEN
151 factor = 2**(size_lattice_sum - 1)
152 END IF
153
154 IF (modulo(nkp_grid(1), 2) == 1) THEN
155 x_min = -(factor*nkp_grid(1) - 1)/2
156 x_max = (factor*nkp_grid(1) - 1)/2
157 ELSE IF (modulo(nkp_grid(1), 2) == 0) THEN
158 x_min = -factor*nkp_grid(1)/2
159 x_max = factor*nkp_grid(1)/2 - 1
160 END IF
161 IF (periodic(1) == 0) THEN
162 x_min = 0
163 x_max = 0
164 END IF
165
166 IF (modulo(nkp_grid(2), 2) == 1) THEN
167 y_min = -(factor*nkp_grid(2) - 1)/2
168 y_max = (factor*nkp_grid(2) - 1)/2
169 ELSE IF (modulo(nkp_grid(2), 2) == 0) THEN
170 y_min = -factor*nkp_grid(2)/2
171 y_max = factor*nkp_grid(2)/2 - 1
172 END IF
173 IF (periodic(2) == 0) THEN
174 y_min = 0
175 y_max = 0
176 END IF
177
178 IF (modulo(nkp_grid(3), 2) == 1) THEN
179 z_min = -(factor*nkp_grid(3) - 1)/2
180 z_max = (factor*nkp_grid(3) - 1)/2
181 ELSE IF (modulo(nkp_grid(3), 2) == 0) THEN
182 z_min = -factor*nkp_grid(3)/2
183 z_max = factor*nkp_grid(3)/2 - 1
184 END IF
185 IF (periodic(3) == 0) THEN
186 z_min = 0
187 z_max = 0
188 END IF
189
190 CALL allocate_blocks_v_kp(blocks_v_kp, matrix_v_kp, ikp_start, ikp_end)
191 CALL allocate_blocks_v_l(blocks_v_l, matrix_v_l_tmp)
192 CALL allocate_blocks_v_l(blocks_v_l_store, matrix_v_l_tmp)
193
194 DO i_x_inner = 0, 2*nkp_grid(1) - 1
195 DO j_y_inner = 0, 2*nkp_grid(2) - 1
196 DO k_z_inner = 0, 2*nkp_grid(3) - 1
197
198 DO i_x_outer = x_min, x_max + nkp_grid(1), 2*nkp_grid(1)
199 DO j_y_outer = y_min, y_max + nkp_grid(2), 2*nkp_grid(2)
200 DO k_z_outer = z_min, z_max + nkp_grid(3), 2*nkp_grid(3)
201
202 i_x = i_x_inner + i_x_outer
203 j_y = j_y_inner + j_y_outer
204 k_z = k_z_inner + k_z_outer
205
206 IF (i_x > x_max .OR. i_x < x_min .OR. &
207 j_y > y_max .OR. j_y < y_min .OR. &
208 k_z > z_max .OR. k_z < z_min) cycle
209
210 vec_s = [real(i_x, dp), real(j_y, dp), real(k_z, dp)]
211
212 vec_l = matmul(hmat, vec_s)
213
214 ! Compute (P 0 | Q vec_L) and store it in matrix_v_L_tmp
215 CALL compute_v_transl(matrix_v_l_tmp, blocks_v_l, vec_l, particle_set, &
216 qs_kind_set, atomic_kind_set, basis_type, cell, &
217 operator_type)
218
219 DO i_block = 1, SIZE(blocks_v_l)
220 blocks_v_l_store(i_block)%block(:, :) = blocks_v_l_store(i_block)%block(:, :) &
221 + blocks_v_l(i_block)%block(:, :)
222 END DO
223
224 END DO
225 END DO
226 END DO
227
228 ! add exp(iq*vec_L) * (P 0 | Q vec_L) to V_PQ(q)
229 DO ik = ikp_start, ikp_end
230
231 ! coskl and sinkl are identical for all i_x_outer, j_y_outer, k_z_outer
232 coskl = cos(twopi*dot_product(vec_s(1:3), kpoints%xkp(1:3, ik)))
233 sinkl = sin(twopi*dot_product(vec_s(1:3), kpoints%xkp(1:3, ik)))
234
235 DO i_block = 1, SIZE(blocks_v_l)
236
237 blocks_v_kp(ik, 1, i_block)%block(:, :) = blocks_v_kp(ik, 1, i_block)%block(:, :) &
238 + coskl*blocks_v_l_store(i_block)%block(:, :)
239 blocks_v_kp(ik, 2, i_block)%block(:, :) = blocks_v_kp(ik, 2, i_block)%block(:, :) &
240 + sinkl*blocks_v_l_store(i_block)%block(:, :)
241
242 END DO
243
244 END DO
245
246 DO i_block = 1, SIZE(blocks_v_l)
247
248 blocks_v_l_store(i_block)%block(:, :) = 0.0_dp
249
250 END DO
251
252 END DO
253 END DO
254 END DO
255
256 CALL set_blocks_to_matrix_v_kp(matrix_v_kp, blocks_v_kp, ikp_start, ikp_end)
257
258 CALL deallocate_blocks_v_kp(blocks_v_kp)
259 CALL deallocate_blocks_v_l(blocks_v_l)
260 CALL deallocate_blocks_v_l(blocks_v_l_store)
261
262 CALL timestop(handle)
263
264 END SUBROUTINE
265
266! **************************************************************************************************
267!> \brief ...
268!> \param matrix_v_kp ...
269!> \param blocks_v_kp ...
270!> \param ikp_start ...
271!> \param ikp_end ...
272! **************************************************************************************************
273 SUBROUTINE set_blocks_to_matrix_v_kp(matrix_v_kp, blocks_v_kp, ikp_start, ikp_end)
274
275 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_v_kp
276 TYPE(two_d_util_type), ALLOCATABLE, &
277 DIMENSION(:, :, :) :: blocks_v_kp
278 INTEGER :: ikp_start, ikp_end
279
280 CHARACTER(LEN=*), PARAMETER :: routinen = 'set_blocks_to_matrix_v_kp'
281
282 INTEGER :: col, handle, i_block, i_real_im, ik, row
283 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block
284 TYPE(dbcsr_iterator_type) :: iter
285
286 CALL timeset(routinen, handle)
287
288 DO ik = ikp_start, ikp_end
289
290 DO i_real_im = 1, 2
291
292 i_block = 1
293
294 CALL dbcsr_iterator_start(iter, matrix_v_kp(ik, i_real_im)%matrix)
295
296 DO WHILE (dbcsr_iterator_blocks_left(iter))
297
298 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
299
300 data_block(:, :) = blocks_v_kp(ik, i_real_im, i_block)%block(:, :)
301
302 i_block = i_block + 1
303
304 END DO
305
306 CALL dbcsr_iterator_stop(iter)
307
308 END DO
309
310 END DO
311
312 CALL timestop(handle)
313
314 END SUBROUTINE
315
316! **************************************************************************************************
317!> \brief ...
318!> \param matrix_v_L_tmp ...
319!> \param blocks_v_L ...
320!> \param vec_L ...
321!> \param particle_set ...
322!> \param qs_kind_set ...
323!> \param atomic_kind_set ...
324!> \param basis_type ...
325!> \param cell ...
326!> \param operator_type ...
327! **************************************************************************************************
328 SUBROUTINE compute_v_transl(matrix_v_L_tmp, blocks_v_L, vec_L, particle_set, &
329 qs_kind_set, atomic_kind_set, basis_type, cell, operator_type)
330
331 TYPE(dbcsr_type), POINTER :: matrix_v_l_tmp
332 TYPE(two_d_util_type), ALLOCATABLE, DIMENSION(:) :: blocks_v_l
333 REAL(kind=dp), DIMENSION(3) :: vec_l
334 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
335 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
336 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
337 CHARACTER(LEN=*), INTENT(IN) :: basis_type
338 TYPE(cell_type), POINTER :: cell
339 INTEGER :: operator_type
340
341 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_v_transl'
342
343 INTEGER :: col, handle, i_block, kind_a, kind_b, row
344 INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
345 REAL(dp), DIMENSION(3) :: ra, rab_l, rb
346 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block
347 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: contr_a, contr_b
348 TYPE(dbcsr_iterator_type) :: iter
349 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
350
351 CALL timeset(routinen, handle)
352
353 NULLIFY (basis_set_a, basis_set_b, data_block)
354
355 CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
356
357 CALL dbcsr_set(matrix_v_l_tmp, 0.0_dp)
358
359 i_block = 1
360
361 CALL dbcsr_iterator_start(iter, matrix_v_l_tmp)
362
363 DO WHILE (dbcsr_iterator_blocks_left(iter))
364
365 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
366
367 kind_a = kind_of(row)
368 kind_b = kind_of(col)
369
370 CALL get_qs_kind(qs_kind=qs_kind_set(kind_a), basis_set=basis_set_a, basis_type=basis_type)
371 CALL get_qs_kind(qs_kind=qs_kind_set(kind_b), basis_set=basis_set_b, basis_type=basis_type)
372
373 ra(1:3) = pbc(particle_set(row)%r(1:3), cell)
374 rb(1:3) = pbc(particle_set(col)%r(1:3), cell)
375
376 rab_l(1:3) = rb(1:3) - ra(1:3) + vec_l(1:3)
377
378 CALL contraction_matrix_shg(basis_set_a, contr_a)
379 CALL contraction_matrix_shg(basis_set_b, contr_b)
380
381 blocks_v_l(i_block)%block = 0.0_dp
382
383 CALL int_operators_r12_ab_shg(operator_type, blocks_v_l(i_block)%block, rab=rab_l, &
384 fba=basis_set_a, fbb=basis_set_b, scona_shg=contr_a, sconb_shg=contr_b, &
385 calculate_forces=.false.)
386
387 i_block = i_block + 1
388
389 DEALLOCATE (contr_a, contr_b)
390
391 END DO
392
393 CALL dbcsr_iterator_stop(iter)
394
395 DEALLOCATE (kind_of)
396
397 CALL timestop(handle)
398
399 END SUBROUTINE
400
401! **************************************************************************************************
402!> \brief ...
403!> \param blocks_v_kp ...
404! **************************************************************************************************
405 SUBROUTINE deallocate_blocks_v_kp(blocks_v_kp)
406 TYPE(two_d_util_type), ALLOCATABLE, &
407 DIMENSION(:, :, :) :: blocks_v_kp
408
409 CHARACTER(LEN=*), PARAMETER :: routinen = 'deallocate_blocks_v_kp'
410
411 INTEGER :: handle, i_block, i_real_img, ik
412
413 CALL timeset(routinen, handle)
414
415 DO ik = lbound(blocks_v_kp, 1), ubound(blocks_v_kp, 1)
416 DO i_real_img = 1, SIZE(blocks_v_kp, 2)
417 DO i_block = 1, SIZE(blocks_v_kp, 3)
418 DEALLOCATE (blocks_v_kp(ik, i_real_img, i_block)%block)
419 END DO
420 END DO
421 END DO
422
423 DEALLOCATE (blocks_v_kp)
424
425 CALL timestop(handle)
426
427 END SUBROUTINE
428
429! **************************************************************************************************
430!> \brief ...
431!> \param blocks_v_L ...
432! **************************************************************************************************
433 SUBROUTINE deallocate_blocks_v_l(blocks_v_L)
434 TYPE(two_d_util_type), ALLOCATABLE, DIMENSION(:) :: blocks_v_l
435
436 CHARACTER(LEN=*), PARAMETER :: routinen = 'deallocate_blocks_v_L'
437
438 INTEGER :: handle, i_block
439
440 CALL timeset(routinen, handle)
441
442 DO i_block = 1, SIZE(blocks_v_l, 1)
443 DEALLOCATE (blocks_v_l(i_block)%block)
444 END DO
445
446 DEALLOCATE (blocks_v_l)
447
448 CALL timestop(handle)
449
450 END SUBROUTINE
451
452! **************************************************************************************************
453!> \brief ...
454!> \param blocks_v_L ...
455!> \param matrix_v_L_tmp ...
456! **************************************************************************************************
457 SUBROUTINE allocate_blocks_v_l(blocks_v_L, matrix_v_L_tmp)
458 TYPE(two_d_util_type), ALLOCATABLE, DIMENSION(:) :: blocks_v_l
459 TYPE(dbcsr_type), POINTER :: matrix_v_l_tmp
460
461 CHARACTER(LEN=*), PARAMETER :: routinen = 'allocate_blocks_v_L'
462
463 INTEGER :: col, handle, i_block, nblocks, row
464 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block
465 TYPE(dbcsr_iterator_type) :: iter
466
467 CALL timeset(routinen, handle)
468
469 nblocks = 0
470
471 CALL dbcsr_iterator_start(iter, matrix_v_l_tmp)
472
473 DO WHILE (dbcsr_iterator_blocks_left(iter))
474
475 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
476
477 nblocks = nblocks + 1
478
479 END DO
480
481 CALL dbcsr_iterator_stop(iter)
482
483 ALLOCATE (blocks_v_l(nblocks))
484
485 i_block = 1
486
487 CALL dbcsr_iterator_start(iter, matrix_v_l_tmp)
488
489 DO WHILE (dbcsr_iterator_blocks_left(iter))
490
491 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
492
493 ALLOCATE (blocks_v_l(i_block)%block(SIZE(data_block, 1), SIZE(data_block, 2)))
494 blocks_v_l(i_block)%block = 0.0_dp
495
496 i_block = i_block + 1
497
498 END DO
499
500 CALL dbcsr_iterator_stop(iter)
501
502 CALL timestop(handle)
503
504 END SUBROUTINE
505
506! **************************************************************************************************
507!> \brief ...
508!> \param blocks_v_kp ...
509!> \param matrix_v_kp ...
510!> \param ikp_start ...
511!> \param ikp_end ...
512! **************************************************************************************************
513 SUBROUTINE allocate_blocks_v_kp(blocks_v_kp, matrix_v_kp, ikp_start, ikp_end)
514 TYPE(two_d_util_type), ALLOCATABLE, &
515 DIMENSION(:, :, :) :: blocks_v_kp
516 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_v_kp
517 INTEGER :: ikp_start, ikp_end
518
519 CHARACTER(LEN=*), PARAMETER :: routinen = 'allocate_blocks_v_kp'
520
521 INTEGER :: col, handle, i_block, i_real_img, ik, &
522 nblocks, row
523 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block
524 TYPE(dbcsr_iterator_type) :: iter
525
526 CALL timeset(routinen, handle)
527
528 nblocks = 0
529
530 CALL dbcsr_iterator_start(iter, matrix_v_kp(ikp_start, 1)%matrix)
531
532 DO WHILE (dbcsr_iterator_blocks_left(iter))
533
534 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
535
536 nblocks = nblocks + 1
537
538 END DO
539
540 CALL dbcsr_iterator_stop(iter)
541
542 ALLOCATE (blocks_v_kp(ikp_start:ikp_end, SIZE(matrix_v_kp, 2), nblocks))
543
544 DO ik = ikp_start, ikp_end
545
546 DO i_real_img = 1, SIZE(matrix_v_kp, 2)
547
548 i_block = 1
549
550 CALL dbcsr_iterator_start(iter, matrix_v_kp(ik, i_real_img)%matrix)
551
552 DO WHILE (dbcsr_iterator_blocks_left(iter))
553
554 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
555
556 ALLOCATE (blocks_v_kp(ik, i_real_img, i_block)%block(SIZE(data_block, 1), &
557 SIZE(data_block, 2)))
558 blocks_v_kp(ik, i_real_img, i_block)%block = 0.0_dp
559
560 i_block = i_block + 1
561
562 END DO
563
564 CALL dbcsr_iterator_stop(iter)
565
566 END DO
567
568 END DO
569
570 CALL timestop(handle)
571
572 END SUBROUTINE
573
574! **************************************************************************************************
575!> \brief ...
576!> \param cell ...
577!> \param kpoints ...
578!> \param total_periodicity ...
579! **************************************************************************************************
580 SUBROUTINE check_periodicity(cell, kpoints, total_periodicity)
581 TYPE(cell_type), POINTER :: cell
582 TYPE(kpoint_type), POINTER :: kpoints
583 INTEGER :: total_periodicity
584
585 CHARACTER(LEN=*), PARAMETER :: routinen = 'check_periodicity'
586
587 INTEGER :: handle
588 INTEGER, DIMENSION(3) :: nkp_grid, periodic
589
590 CALL timeset(routinen, handle)
591
592 CALL get_cell(cell=cell, periodic=periodic)
593 CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
594
595 IF (periodic(1) == 0) THEN
596 cpassert(nkp_grid(1) == 1)
597 END IF
598 IF (periodic(2) == 0) THEN
599 cpassert(nkp_grid(2) == 1)
600 END IF
601 IF (periodic(3) == 0) THEN
602 cpassert(nkp_grid(3) == 1)
603 END IF
604
605 total_periodicity = sum(periodic)
606
607 CALL timestop(handle)
608
609 END SUBROUTINE
610
611! **************************************************************************************************
612!> \brief ...
613!> \param matrix_v_L_tmp ...
614!> \param matrix_v_kp ...
615!> \param ikp_start ...
616! **************************************************************************************************
617 SUBROUTINE allocate_tmp(matrix_v_L_tmp, matrix_v_kp, ikp_start)
618
619 TYPE(dbcsr_type), POINTER :: matrix_v_l_tmp
620 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_v_kp
621 INTEGER :: ikp_start
622
623 CHARACTER(LEN=*), PARAMETER :: routinen = 'allocate_tmp'
624
625 INTEGER :: handle
626
627 CALL timeset(routinen, handle)
628
629 NULLIFY (matrix_v_l_tmp)
630 CALL dbcsr_init_p(matrix_v_l_tmp)
631 CALL dbcsr_create(matrix=matrix_v_l_tmp, &
632 template=matrix_v_kp(ikp_start, 1)%matrix, &
633 matrix_type=dbcsr_type_no_symmetry)
634 CALL dbcsr_reserve_all_blocks(matrix_v_l_tmp)
635 CALL dbcsr_set(matrix_v_l_tmp, 0.0_dp)
636
637 CALL timestop(handle)
638
639 END SUBROUTINE
640
641! **************************************************************************************************
642!> \brief ...
643!> \param matrix_v_L_tmp ...
644! **************************************************************************************************
645 SUBROUTINE deallocate_tmp(matrix_v_L_tmp)
646
647 TYPE(dbcsr_type), POINTER :: matrix_v_l_tmp
648
649 CHARACTER(LEN=*), PARAMETER :: routinen = 'deallocate_tmp'
650
651 INTEGER :: handle
652
653 CALL timeset(routinen, handle)
654
655 CALL dbcsr_release_p(matrix_v_l_tmp)
656
657 CALL timestop(handle)
658
659 END SUBROUTINE
660
661END MODULE kpoint_coulomb_2c
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:117
cell_types::pbc
Definition cell_types.F:92
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
basis_set_types
Definition basis_set_types.F:15
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::get_cell
subroutine, public get_cell(cell, alpha, beta, gamma, deth, orthorhombic, abc, periodic, h, h_inv, symmetry_id, tag)
Get informations about a simulation cell.
Definition cell_types.F:195
generic_shg_integrals_init
Initialization for solid harmonic Gaussian (SHG) integral scheme. Scheme for calculation of contracte...
Definition generic_shg_integrals_init.F:16
generic_shg_integrals_init::contraction_matrix_shg
subroutine, public contraction_matrix_shg(basis, scon_shg)
contraction matrix for SHG integrals
Definition generic_shg_integrals_init.F:49
generic_shg_integrals
Calculation of contracted, spherical Gaussian integrals using the solid harmonic Gaussian (SHG) integ...
Definition generic_shg_integrals.F:21
generic_shg_integrals::int_operators_r12_ab_shg
subroutine, public int_operators_r12_ab_shg(r12_operator, vab, dvab, rab, fba, fbb, scona_shg, sconb_shg, omega, calculate_forces)
Calcululates the two-center integrals of the type (a|O(r12)|b) using the SHG scheme.
Definition generic_shg_integrals.F:100
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_coulomb_2c
Routines to compute the Coulomb integral V_(alpha beta)(k) for a k-point k using lattice summation in...
Definition kpoint_coulomb_2c.F:15
kpoint_coulomb_2c::build_2c_coulomb_matrix_kp
subroutine, public build_2c_coulomb_matrix_kp(matrix_v_kp, kpoints, basis_type, cell, particle_set, qs_kind_set, atomic_kind_set, size_lattice_sum, operator_type, ikp_start, ikp_end)
...
Definition kpoint_coulomb_2c.F:69
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:333
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_r3d_rs_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:451
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_type
Definition basis_set_types.F:71
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:138
particle_types::particle_type
Definition particle_types.F:35
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171