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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 2000-2025 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 constants_operator, ONLY: operator_coulomb
23 USE cp_dbcsr_api, ONLY: &
24 dbcsr_create, dbcsr_init_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
25 dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, &
26 dbcsr_release_p, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry
27 USE cp_dbcsr_contrib, ONLY: dbcsr_reserve_all_blocks
28 USE generic_shg_integrals, ONLY: int_operators_r12_ab_shg
29 USE generic_shg_integrals_init, ONLY: contraction_matrix_shg
30 USE kinds, ONLY: dp
31 USE kpoint_types, ONLY: get_kpoint_info,&
32 kpoint_type
33 USE mathconstants, ONLY: gaussi,&
34 twopi,&
35 z_one
36 USE message_passing, ONLY: mp_para_env_type
37 USE particle_types, ONLY: particle_type
38 USE qs_environment_types, ONLY: get_qs_env,&
39 qs_environment_type
40 USE qs_kind_types, ONLY: get_qs_kind,&
41 qs_kind_type
42#include "./base/base_uses.f90"
43
44 IMPLICIT NONE
45
46 PRIVATE
47
48 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'kpoint_coulomb_2c'
49
50 PUBLIC :: build_2c_coulomb_matrix_kp, build_2c_coulomb_matrix_kp_small_cell
51
52! **************************************************************************************************
53
54 TYPE two_d_util_type
55 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: block
56 END TYPE
57
58CONTAINS
59
60! **************************************************************************************************
61!> \brief ...
62!> \param matrix_v_kp ...
63!> \param kpoints ...
64!> \param basis_type ...
65!> \param cell ...
66!> \param particle_set ...
67!> \param qs_kind_set ...
68!> \param atomic_kind_set ...
69!> \param size_lattice_sum ...
70!> \param operator_type ...
71!> \param ikp_start ...
72!> \param ikp_end ...
73! **************************************************************************************************
74 SUBROUTINE build_2c_coulomb_matrix_kp(matrix_v_kp, kpoints, basis_type, cell, particle_set, qs_kind_set, &
75 atomic_kind_set, size_lattice_sum, operator_type, ikp_start, ikp_end)
76
77 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_v_kp
78 TYPE(kpoint_type), POINTER :: kpoints
79 CHARACTER(LEN=*), INTENT(IN) :: basis_type
80 TYPE(cell_type), POINTER :: cell
81 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
82 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
83 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
84 INTEGER :: size_lattice_sum, operator_type, &
85 ikp_start, ikp_end
86
87 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_2c_coulomb_matrix_kp'
88
89 INTEGER :: handle
90 TYPE(dbcsr_type), POINTER :: matrix_v_l_tmp
91
92 CALL timeset(routinen, handle)
93
94 CALL allocate_tmp(matrix_v_l_tmp, matrix_v_kp, ikp_start)
95
96 CALL lattice_sum(matrix_v_kp, kpoints, basis_type, cell, particle_set, &
97 qs_kind_set, atomic_kind_set, size_lattice_sum, matrix_v_l_tmp, &
98 operator_type, ikp_start, ikp_end)
99
100 CALL deallocate_tmp(matrix_v_l_tmp)
101
102 CALL timestop(handle)
103
104 END SUBROUTINE build_2c_coulomb_matrix_kp
105
106! **************************************************************************************************
107!> \brief ...
108!> \param matrix_v_kp ...
109!> \param kpoints ...
110!> \param basis_type ...
111!> \param cell ...
112!> \param particle_set ...
113!> \param qs_kind_set ...
114!> \param atomic_kind_set ...
115!> \param size_lattice_sum ...
116!> \param matrix_v_L_tmp ...
117!> \param operator_type ...
118!> \param ikp_start ...
119!> \param ikp_end ...
120! **************************************************************************************************
121 SUBROUTINE lattice_sum(matrix_v_kp, kpoints, basis_type, cell, particle_set, &
122 qs_kind_set, atomic_kind_set, size_lattice_sum, matrix_v_L_tmp, &
123 operator_type, ikp_start, ikp_end)
124
125 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_v_kp
126 TYPE(kpoint_type), POINTER :: kpoints
127 CHARACTER(LEN=*), INTENT(IN) :: basis_type
128 TYPE(cell_type), POINTER :: cell
129 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
130 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
131 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
132 INTEGER :: size_lattice_sum
133 TYPE(dbcsr_type), POINTER :: matrix_v_l_tmp
134 INTEGER :: operator_type, ikp_start, ikp_end
135
136 CHARACTER(LEN=*), PARAMETER :: routinen = 'lattice_sum'
137
138 INTEGER :: factor, handle, handle2, i_block, i_x, i_x_inner, i_x_outer, ik, j_y, j_y_inner, &
139 j_y_outer, k_z, k_z_inner, k_z_outer, x_max, x_min, y_max, y_min, z_max, z_min
140 INTEGER, DIMENSION(3) :: nkp_grid
141 REAL(kind=dp) :: coskl, sinkl
142 REAL(kind=dp), DIMENSION(3) :: vec_l, vec_s
143 REAL(kind=dp), DIMENSION(3, 3) :: hmat
144 TYPE(two_d_util_type), ALLOCATABLE, DIMENSION(:) :: blocks_v_l, blocks_v_l_store
145 TYPE(two_d_util_type), ALLOCATABLE, &
146 DIMENSION(:, :, :) :: blocks_v_kp
147
148 CALL timeset(routinen, handle)
149
150 CALL get_factor_and_xyz_min_max(cell, kpoints, size_lattice_sum, factor, hmat, &
151 x_min, x_max, y_min, y_max, z_min, z_max, nkp_grid)
152
153 CALL allocate_blocks_v_kp(blocks_v_kp, matrix_v_kp, ikp_start, ikp_end)
154 CALL allocate_blocks_v_l(blocks_v_l, matrix_v_l_tmp)
155 CALL allocate_blocks_v_l(blocks_v_l_store, matrix_v_l_tmp)
156
157 DO i_x_inner = 0, 2*nkp_grid(1) - 1
158 DO j_y_inner = 0, 2*nkp_grid(2) - 1
159 DO k_z_inner = 0, 2*nkp_grid(3) - 1
160
161 DO i_x_outer = x_min, x_max + nkp_grid(1), 2*nkp_grid(1)
162 DO j_y_outer = y_min, y_max + nkp_grid(2), 2*nkp_grid(2)
163 DO k_z_outer = z_min, z_max + nkp_grid(3), 2*nkp_grid(3)
164
165 i_x = i_x_inner + i_x_outer
166 j_y = j_y_inner + j_y_outer
167 k_z = k_z_inner + k_z_outer
168
169 IF (i_x > x_max .OR. i_x < x_min .OR. &
170 j_y > y_max .OR. j_y < y_min .OR. &
171 k_z > z_max .OR. k_z < z_min) cycle
172
173 vec_s = [real(i_x, dp), real(j_y, dp), real(k_z, dp)]
174
175 vec_l = matmul(hmat, vec_s)
176
177 ! Compute (P 0 | Q vec_L) and store it in matrix_v_L_tmp
178 CALL compute_v_transl(matrix_v_l_tmp, blocks_v_l, vec_l, particle_set, &
179 qs_kind_set, atomic_kind_set, basis_type, cell, &
180 operator_type)
181
182 DO i_block = 1, SIZE(blocks_v_l)
183 blocks_v_l_store(i_block)%block(:, :) = blocks_v_l_store(i_block)%block(:, :) &
184 + blocks_v_l(i_block)%block(:, :)
185 END DO
186
187 END DO
188 END DO
189 END DO
190
191 CALL timeset(routinen//"_R_to_k", handle2)
192
193 ! add exp(iq*vec_L) * (P 0 | Q vec_L) to V_PQ(q)
194 DO ik = ikp_start, ikp_end
195
196 ! coskl and sinkl are identical for all i_x_outer, j_y_outer, k_z_outer
197 coskl = cos(twopi*dot_product(vec_s(1:3), kpoints%xkp(1:3, ik)))
198 sinkl = sin(twopi*dot_product(vec_s(1:3), kpoints%xkp(1:3, ik)))
199
200 DO i_block = 1, SIZE(blocks_v_l)
201
202 blocks_v_kp(ik, 1, i_block)%block(:, :) = blocks_v_kp(ik, 1, i_block)%block(:, :) &
203 + coskl*blocks_v_l_store(i_block)%block(:, :)
204 blocks_v_kp(ik, 2, i_block)%block(:, :) = blocks_v_kp(ik, 2, i_block)%block(:, :) &
205 + sinkl*blocks_v_l_store(i_block)%block(:, :)
206
207 END DO
208
209 END DO
210
211 DO i_block = 1, SIZE(blocks_v_l)
212
213 blocks_v_l_store(i_block)%block(:, :) = 0.0_dp
214
215 END DO
216
217 CALL timestop(handle2)
218
219 END DO
220 END DO
221 END DO
222
223 CALL set_blocks_to_matrix_v_kp(matrix_v_kp, blocks_v_kp, ikp_start, ikp_end)
224
225 CALL deallocate_blocks_v_kp(blocks_v_kp)
226 CALL deallocate_blocks_v_l(blocks_v_l)
227 CALL deallocate_blocks_v_l(blocks_v_l_store)
228
229 CALL timestop(handle)
230
231 END SUBROUTINE lattice_sum
232
233! **************************************************************************************************
234!> \brief ...
235!> \param matrix_v_kp ...
236!> \param blocks_v_kp ...
237!> \param ikp_start ...
238!> \param ikp_end ...
239! **************************************************************************************************
240 SUBROUTINE set_blocks_to_matrix_v_kp(matrix_v_kp, blocks_v_kp, ikp_start, ikp_end)
241
242 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_v_kp
243 TYPE(two_d_util_type), ALLOCATABLE, &
244 DIMENSION(:, :, :) :: blocks_v_kp
245 INTEGER :: ikp_start, ikp_end
246
247 CHARACTER(LEN=*), PARAMETER :: routinen = 'set_blocks_to_matrix_v_kp'
248
249 INTEGER :: col, handle, i_block, i_real_im, ik, row
250 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block
251 TYPE(dbcsr_iterator_type) :: iter
252
253 CALL timeset(routinen, handle)
254
255 DO ik = ikp_start, ikp_end
256
257 DO i_real_im = 1, 2
258
259 i_block = 1
260
261 CALL dbcsr_iterator_start(iter, matrix_v_kp(ik, i_real_im)%matrix)
262
263 DO WHILE (dbcsr_iterator_blocks_left(iter))
264
265 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
266
267 data_block(:, :) = blocks_v_kp(ik, i_real_im, i_block)%block(:, :)
268
269 i_block = i_block + 1
270
271 END DO
272
273 CALL dbcsr_iterator_stop(iter)
274
275 END DO
276
277 END DO
278
279 CALL timestop(handle)
280
281 END SUBROUTINE set_blocks_to_matrix_v_kp
282
283! **************************************************************************************************
284!> \brief ...
285!> \param matrix_v_L_tmp ...
286!> \param blocks_v_L ...
287!> \param vec_L ...
288!> \param particle_set ...
289!> \param qs_kind_set ...
290!> \param atomic_kind_set ...
291!> \param basis_type ...
292!> \param cell ...
293!> \param operator_type ...
294! **************************************************************************************************
295 SUBROUTINE compute_v_transl(matrix_v_L_tmp, blocks_v_L, vec_L, particle_set, &
296 qs_kind_set, atomic_kind_set, basis_type, cell, operator_type)
297
298 TYPE(dbcsr_type), POINTER :: matrix_v_l_tmp
299 TYPE(two_d_util_type), ALLOCATABLE, DIMENSION(:) :: blocks_v_l
300 REAL(kind=dp), DIMENSION(3) :: vec_l
301 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
302 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
303 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
304 CHARACTER(LEN=*), INTENT(IN) :: basis_type
305 TYPE(cell_type), POINTER :: cell
306 INTEGER :: operator_type
307
308 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_v_transl'
309
310 INTEGER :: col, handle, i_block, kind_a, kind_b, row
311 INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
312 REAL(dp), DIMENSION(3) :: ra, rab_l, rb
313 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block
314 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: contr_a, contr_b
315 TYPE(dbcsr_iterator_type) :: iter
316 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
317
318 CALL timeset(routinen, handle)
319
320 NULLIFY (basis_set_a, basis_set_b, data_block)
321
322 CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
323
324 CALL dbcsr_set(matrix_v_l_tmp, 0.0_dp)
325
326 i_block = 1
327
328 CALL dbcsr_iterator_start(iter, matrix_v_l_tmp)
329
330 DO WHILE (dbcsr_iterator_blocks_left(iter))
331
332 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
333
334 kind_a = kind_of(row)
335 kind_b = kind_of(col)
336
337 CALL get_qs_kind(qs_kind=qs_kind_set(kind_a), basis_set=basis_set_a, basis_type=basis_type)
338 CALL get_qs_kind(qs_kind=qs_kind_set(kind_b), basis_set=basis_set_b, basis_type=basis_type)
339
340 ra(1:3) = pbc(particle_set(row)%r(1:3), cell)
341 rb(1:3) = pbc(particle_set(col)%r(1:3), cell)
342
343 rab_l(1:3) = rb(1:3) - ra(1:3) + vec_l(1:3)
344
345 CALL contraction_matrix_shg(basis_set_a, contr_a)
346 CALL contraction_matrix_shg(basis_set_b, contr_b)
347
348 blocks_v_l(i_block)%block = 0.0_dp
349
350 CALL int_operators_r12_ab_shg(operator_type, blocks_v_l(i_block)%block, rab=rab_l, &
351 fba=basis_set_a, fbb=basis_set_b, scona_shg=contr_a, sconb_shg=contr_b, &
352 calculate_forces=.false.)
353
354 i_block = i_block + 1
355
356 DEALLOCATE (contr_a, contr_b)
357
358 END DO
359
360 CALL dbcsr_iterator_stop(iter)
361
362 DEALLOCATE (kind_of)
363
364 CALL timestop(handle)
365
366 END SUBROUTINE compute_v_transl
367
368! **************************************************************************************************
369!> \brief ...
370!> \param blocks_v_kp ...
371! **************************************************************************************************
372 SUBROUTINE deallocate_blocks_v_kp(blocks_v_kp)
373 TYPE(two_d_util_type), ALLOCATABLE, &
374 DIMENSION(:, :, :) :: blocks_v_kp
375
376 CHARACTER(LEN=*), PARAMETER :: routinen = 'deallocate_blocks_v_kp'
377
378 INTEGER :: handle, i_block, i_real_img, ik
379
380 CALL timeset(routinen, handle)
381
382 DO ik = lbound(blocks_v_kp, 1), ubound(blocks_v_kp, 1)
383 DO i_real_img = 1, SIZE(blocks_v_kp, 2)
384 DO i_block = 1, SIZE(blocks_v_kp, 3)
385 DEALLOCATE (blocks_v_kp(ik, i_real_img, i_block)%block)
386 END DO
387 END DO
388 END DO
389
390 DEALLOCATE (blocks_v_kp)
391
392 CALL timestop(handle)
393
394 END SUBROUTINE
395
396! **************************************************************************************************
397!> \brief ...
398!> \param blocks_v_L ...
399! **************************************************************************************************
400 SUBROUTINE deallocate_blocks_v_l(blocks_v_L)
401 TYPE(two_d_util_type), ALLOCATABLE, DIMENSION(:) :: blocks_v_l
402
403 CHARACTER(LEN=*), PARAMETER :: routinen = 'deallocate_blocks_v_L'
404
405 INTEGER :: handle, i_block
406
407 CALL timeset(routinen, handle)
408
409 DO i_block = 1, SIZE(blocks_v_l, 1)
410 DEALLOCATE (blocks_v_l(i_block)%block)
411 END DO
412
413 DEALLOCATE (blocks_v_l)
414
415 CALL timestop(handle)
416
417 END SUBROUTINE
418
419! **************************************************************************************************
420!> \brief ...
421!> \param blocks_v_L ...
422!> \param matrix_v_L_tmp ...
423! **************************************************************************************************
424 SUBROUTINE allocate_blocks_v_l(blocks_v_L, matrix_v_L_tmp)
425 TYPE(two_d_util_type), ALLOCATABLE, DIMENSION(:) :: blocks_v_l
426 TYPE(dbcsr_type), POINTER :: matrix_v_l_tmp
427
428 CHARACTER(LEN=*), PARAMETER :: routinen = 'allocate_blocks_v_L'
429
430 INTEGER :: col, handle, i_block, nblocks, row
431 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block
432 TYPE(dbcsr_iterator_type) :: iter
433
434 CALL timeset(routinen, handle)
435
436 nblocks = 0
437
438 CALL dbcsr_iterator_start(iter, matrix_v_l_tmp)
439
440 DO WHILE (dbcsr_iterator_blocks_left(iter))
441
442 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
443
444 nblocks = nblocks + 1
445
446 END DO
447
448 CALL dbcsr_iterator_stop(iter)
449
450 ALLOCATE (blocks_v_l(nblocks))
451
452 i_block = 1
453
454 CALL dbcsr_iterator_start(iter, matrix_v_l_tmp)
455
456 DO WHILE (dbcsr_iterator_blocks_left(iter))
457
458 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
459
460 ALLOCATE (blocks_v_l(i_block)%block(SIZE(data_block, 1), SIZE(data_block, 2)))
461 blocks_v_l(i_block)%block = 0.0_dp
462
463 i_block = i_block + 1
464
465 END DO
466
467 CALL dbcsr_iterator_stop(iter)
468
469 CALL timestop(handle)
470
471 END SUBROUTINE
472
473! **************************************************************************************************
474!> \brief ...
475!> \param blocks_v_kp ...
476!> \param matrix_v_kp ...
477!> \param ikp_start ...
478!> \param ikp_end ...
479! **************************************************************************************************
480 SUBROUTINE allocate_blocks_v_kp(blocks_v_kp, matrix_v_kp, ikp_start, ikp_end)
481 TYPE(two_d_util_type), ALLOCATABLE, &
482 DIMENSION(:, :, :) :: blocks_v_kp
483 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_v_kp
484 INTEGER :: ikp_start, ikp_end
485
486 CHARACTER(LEN=*), PARAMETER :: routinen = 'allocate_blocks_v_kp'
487
488 INTEGER :: col, handle, i_block, i_real_img, ik, &
489 nblocks, row
490 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_block
491 TYPE(dbcsr_iterator_type) :: iter
492
493 CALL timeset(routinen, handle)
494
495 nblocks = 0
496
497 CALL dbcsr_iterator_start(iter, matrix_v_kp(ikp_start, 1)%matrix)
498
499 DO WHILE (dbcsr_iterator_blocks_left(iter))
500
501 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
502
503 nblocks = nblocks + 1
504
505 END DO
506
507 CALL dbcsr_iterator_stop(iter)
508
509 ALLOCATE (blocks_v_kp(ikp_start:ikp_end, SIZE(matrix_v_kp, 2), nblocks))
510
511 DO ik = ikp_start, ikp_end
512
513 DO i_real_img = 1, SIZE(matrix_v_kp, 2)
514
515 i_block = 1
516
517 CALL dbcsr_iterator_start(iter, matrix_v_kp(ik, i_real_img)%matrix)
518
519 DO WHILE (dbcsr_iterator_blocks_left(iter))
520
521 CALL dbcsr_iterator_next_block(iter, row, col, data_block)
522
523 ALLOCATE (blocks_v_kp(ik, i_real_img, i_block)%block(SIZE(data_block, 1), &
524 SIZE(data_block, 2)))
525 blocks_v_kp(ik, i_real_img, i_block)%block = 0.0_dp
526
527 i_block = i_block + 1
528
529 END DO
530
531 CALL dbcsr_iterator_stop(iter)
532
533 END DO
534
535 END DO
536
537 CALL timestop(handle)
538
539 END SUBROUTINE
540
541! **************************************************************************************************
542!> \brief ...
543!> \param cell ...
544!> \param kpoints ...
545!> \param size_lattice_sum ...
546!> \param factor ...
547!> \param hmat ...
548!> \param x_min ...
549!> \param x_max ...
550!> \param y_min ...
551!> \param y_max ...
552!> \param z_min ...
553!> \param z_max ...
554!> \param nkp_grid ...
555! **************************************************************************************************
556 SUBROUTINE get_factor_and_xyz_min_max(cell, kpoints, size_lattice_sum, factor, hmat, &
557 x_min, x_max, y_min, y_max, z_min, z_max, nkp_grid)
558
559 TYPE(cell_type), POINTER :: cell
560 TYPE(kpoint_type), POINTER :: kpoints
561 INTEGER :: size_lattice_sum, factor
562 REAL(kind=dp), DIMENSION(3, 3) :: hmat
563 INTEGER :: x_min, x_max, y_min, y_max, z_min, z_max
564 INTEGER, DIMENSION(3) :: nkp_grid
565
566 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_factor_and_xyz_min_max'
567
568 INTEGER :: handle, nkp
569 INTEGER, DIMENSION(3) :: periodic
570
571 CALL timeset(routinen, handle)
572
573 CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid, nkp=nkp)
574 CALL get_cell(cell=cell, h=hmat, periodic=periodic)
575
576 IF (periodic(1) == 0) THEN
577 cpassert(nkp_grid(1) == 1)
578 END IF
579 IF (periodic(2) == 0) THEN
580 cpassert(nkp_grid(2) == 1)
581 END IF
582 IF (periodic(3) == 0) THEN
583 cpassert(nkp_grid(3) == 1)
584 END IF
585
586 IF (modulo(nkp_grid(1), 2) == 1) THEN
587 factor = 3**(size_lattice_sum - 1)
588 ELSE IF (modulo(nkp_grid(1), 2) == 0) THEN
589 factor = 2**(size_lattice_sum - 1)
590 END IF
591
592 IF (modulo(nkp_grid(1), 2) == 1) THEN
593 x_min = -(factor*nkp_grid(1) - 1)/2
594 x_max = (factor*nkp_grid(1) - 1)/2
595 ELSE IF (modulo(nkp_grid(1), 2) == 0) THEN
596 x_min = -factor*nkp_grid(1)/2
597 x_max = factor*nkp_grid(1)/2 - 1
598 END IF
599 IF (periodic(1) == 0) THEN
600 x_min = 0
601 x_max = 0
602 END IF
603
604 IF (modulo(nkp_grid(2), 2) == 1) THEN
605 y_min = -(factor*nkp_grid(2) - 1)/2
606 y_max = (factor*nkp_grid(2) - 1)/2
607 ELSE IF (modulo(nkp_grid(2), 2) == 0) THEN
608 y_min = -factor*nkp_grid(2)/2
609 y_max = factor*nkp_grid(2)/2 - 1
610 END IF
611 IF (periodic(2) == 0) THEN
612 y_min = 0
613 y_max = 0
614 END IF
615
616 IF (modulo(nkp_grid(3), 2) == 1) THEN
617 z_min = -(factor*nkp_grid(3) - 1)/2
618 z_max = (factor*nkp_grid(3) - 1)/2
619 ELSE IF (modulo(nkp_grid(3), 2) == 0) THEN
620 z_min = -factor*nkp_grid(3)/2
621 z_max = factor*nkp_grid(3)/2 - 1
622 END IF
623 IF (periodic(3) == 0) THEN
624 z_min = 0
625 z_max = 0
626 END IF
627
628 CALL timestop(handle)
629
630 END SUBROUTINE
631
632! **************************************************************************************************
633!> \brief ...
634!> \param matrix_v_L_tmp ...
635!> \param matrix_v_kp ...
636!> \param ikp_start ...
637! **************************************************************************************************
638 SUBROUTINE allocate_tmp(matrix_v_L_tmp, matrix_v_kp, ikp_start)
639
640 TYPE(dbcsr_type), POINTER :: matrix_v_l_tmp
641 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_v_kp
642 INTEGER :: ikp_start
643
644 CHARACTER(LEN=*), PARAMETER :: routinen = 'allocate_tmp'
645
646 INTEGER :: handle
647
648 CALL timeset(routinen, handle)
649
650 NULLIFY (matrix_v_l_tmp)
651 CALL dbcsr_init_p(matrix_v_l_tmp)
652 CALL dbcsr_create(matrix=matrix_v_l_tmp, &
653 template=matrix_v_kp(ikp_start, 1)%matrix, &
654 matrix_type=dbcsr_type_no_symmetry)
655 CALL dbcsr_reserve_all_blocks(matrix_v_l_tmp)
656 CALL dbcsr_set(matrix_v_l_tmp, 0.0_dp)
657
658 CALL timestop(handle)
659
660 END SUBROUTINE
661
662! **************************************************************************************************
663!> \brief ...
664!> \param matrix_v_L_tmp ...
665! **************************************************************************************************
666 SUBROUTINE deallocate_tmp(matrix_v_L_tmp)
667
668 TYPE(dbcsr_type), POINTER :: matrix_v_l_tmp
669
670 CHARACTER(LEN=*), PARAMETER :: routinen = 'deallocate_tmp'
671
672 INTEGER :: handle
673
674 CALL timeset(routinen, handle)
675
676 CALL dbcsr_release_p(matrix_v_l_tmp)
677
678 CALL timestop(handle)
679
680 END SUBROUTINE
681
682! **************************************************************************************************
683!> \brief ...
684!> \param V_k ...
685!> \param qs_env ...
686!> \param kpoints ...
687!> \param size_lattice_sum ...
688!> \param basis_type ...
689!> \param ikp_start ...
690!> \param ikp_end ...
691! **************************************************************************************************
692 SUBROUTINE build_2c_coulomb_matrix_kp_small_cell(V_k, qs_env, kpoints, size_lattice_sum, &
693 basis_type, ikp_start, ikp_end)
694 COMPLEX(KIND=dp), DIMENSION(:, :, :) :: v_k
695 TYPE(qs_environment_type), POINTER :: qs_env
696 TYPE(kpoint_type), POINTER :: kpoints
697 INTEGER :: size_lattice_sum
698 CHARACTER(LEN=*), INTENT(IN) :: basis_type
699 INTEGER :: ikp_start, ikp_end
700
701 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_2c_coulomb_matrix_kp_small_cell'
702
703 INTEGER :: factor, handle, handle2, i_cell, i_x, i_x_inner, i_x_outer, ik, ikp_local, j_y, &
704 j_y_inner, j_y_outer, k_z, k_z_inner, k_z_outer, n_atom, n_bf, x_max, x_min, y_max, &
705 y_min, z_max, z_min
706 INTEGER, ALLOCATABLE, DIMENSION(:) :: bf_end_from_atom, bf_start_from_atom
707 INTEGER, DIMENSION(3) :: nkp_grid
708 REAL(kind=dp) :: coskl, sinkl
709 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: v_l
710 REAL(kind=dp), DIMENSION(3) :: vec_l, vec_s
711 REAL(kind=dp), DIMENSION(3, 3) :: hmat
712 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
713 TYPE(cell_type), POINTER :: cell
714 TYPE(mp_para_env_type), POINTER :: para_env
715 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
716 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
717
718 CALL timeset(routinen, handle)
719
720 CALL get_qs_env(qs_env=qs_env, &
721 para_env=para_env, &
722 particle_set=particle_set, &
723 cell=cell, &
724 qs_kind_set=qs_kind_set, &
725 atomic_kind_set=atomic_kind_set)
726
727 CALL get_factor_and_xyz_min_max(cell, kpoints, size_lattice_sum, factor, hmat, &
728 x_min, x_max, y_min, y_max, z_min, z_max, nkp_grid)
729
730 CALL get_basis_sizes(qs_env, n_atom, basis_type, bf_start_from_atom, bf_end_from_atom, n_bf)
731
732 ALLOCATE (v_l(n_bf, n_bf))
733
734 DO i_x_inner = 0, 2*nkp_grid(1) - 1
735 DO j_y_inner = 0, 2*nkp_grid(2) - 1
736 DO k_z_inner = 0, 2*nkp_grid(3) - 1
737
738 v_l(:, :) = 0.0_dp
739 i_cell = 0
740
741 DO i_x_outer = x_min, x_max + nkp_grid(1), 2*nkp_grid(1)
742 DO j_y_outer = y_min, y_max + nkp_grid(2), 2*nkp_grid(2)
743 DO k_z_outer = z_min, z_max + nkp_grid(3), 2*nkp_grid(3)
744
745 i_x = i_x_inner + i_x_outer
746 j_y = j_y_inner + j_y_outer
747 k_z = k_z_inner + k_z_outer
748
749 IF (i_x > x_max .OR. i_x < x_min .OR. &
750 j_y > y_max .OR. j_y < y_min .OR. &
751 k_z > z_max .OR. k_z < z_min) cycle
752
753 i_cell = i_cell + 1
754
755 vec_s = [real(i_x, dp), real(j_y, dp), real(k_z, dp)]
756
757 IF (modulo(i_cell, para_env%num_pe) .NE. para_env%mepos) cycle
758
759 vec_l = matmul(hmat, vec_s)
760
761 ! Compute (P 0 | Q vec_L) and add it to V_R
762 CALL add_v_l(v_l, vec_l, n_atom, bf_start_from_atom, bf_end_from_atom, &
763 particle_set, qs_kind_set, atomic_kind_set, basis_type, cell)
764
765 END DO
766 END DO
767 END DO
768
769 CALL para_env%sync()
770 CALL para_env%sum(v_l)
771
772 CALL timeset(routinen//"_R_to_k", handle2)
773
774 ikp_local = 0
775
776 ! add exp(iq*vec_L) * (P 0 | Q vec_L) to V_PQ(q)
777 DO ik = 1, ikp_end
778
779 IF (modulo(ik, para_env%num_pe) .NE. para_env%mepos) cycle
780
781 ikp_local = ikp_local + 1
782
783 IF (ik < ikp_start) cycle
784
785 ! coskl and sinkl are identical for all i_x_outer, j_y_outer, k_z_outer
786 coskl = cos(twopi*dot_product(vec_s(1:3), kpoints%xkp(1:3, ik)))
787 sinkl = sin(twopi*dot_product(vec_s(1:3), kpoints%xkp(1:3, ik)))
788
789 v_k(:, :, ikp_local) = v_k(:, :, ikp_local) + z_one*coskl*v_l(:, :) + &
790 gaussi*sinkl*v_l(:, :)
791
792 END DO
793
794 CALL timestop(handle2)
795
796 END DO
797 END DO
798 END DO
799
800 CALL timestop(handle)
801
802 END SUBROUTINE build_2c_coulomb_matrix_kp_small_cell
803
804! **************************************************************************************************
805!> \brief ...
806!> \param qs_env ...
807!> \param n_atom ...
808!> \param basis_type ...
809!> \param bf_start_from_atom ...
810!> \param bf_end_from_atom ...
811!> \param n_bf ...
812! **************************************************************************************************
813 SUBROUTINE get_basis_sizes(qs_env, n_atom, basis_type, bf_start_from_atom, bf_end_from_atom, n_bf)
814
815 TYPE(qs_environment_type), POINTER :: qs_env
816 INTEGER :: n_atom
817 CHARACTER(LEN=*), INTENT(IN) :: basis_type
818 INTEGER, ALLOCATABLE, DIMENSION(:) :: bf_start_from_atom, bf_end_from_atom
819 INTEGER :: n_bf
820
821 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_basis_sizes'
822
823 INTEGER :: handle, iatom, ikind, n_kind, nsgf
824 INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
825 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
826 TYPE(gto_basis_set_type), POINTER :: basis_set_a
827 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
828 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
829
830 CALL timeset(routinen, handle)
831
832 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, &
833 qs_kind_set=qs_kind_set, atomic_kind_set=atomic_kind_set)
834 CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
835
836 n_atom = SIZE(particle_set)
837 n_kind = SIZE(qs_kind_set)
838
839 DO ikind = 1, n_kind
840 CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set_a, &
841 basis_type=basis_type)
842 cpassert(ASSOCIATED(basis_set_a))
843 END DO
844
845 ALLOCATE (bf_start_from_atom(n_atom), bf_end_from_atom(n_atom))
846
847 n_bf = 0
848 DO iatom = 1, n_atom
849 bf_start_from_atom(iatom) = n_bf + 1
850 ikind = kind_of(iatom)
851 CALL get_qs_kind(qs_kind=qs_kind_set(ikind), nsgf=nsgf, basis_type=basis_type)
852 n_bf = n_bf + nsgf
853 bf_end_from_atom(iatom) = n_bf
854 END DO
855
856 CALL timestop(handle)
857
858 END SUBROUTINE get_basis_sizes
859
860! **************************************************************************************************
861!> \brief ...
862!> \param V_L ...
863!> \param vec_L ...
864!> \param n_atom ...
865!> \param bf_start_from_atom ...
866!> \param bf_end_from_atom ...
867!> \param particle_set ...
868!> \param qs_kind_set ...
869!> \param atomic_kind_set ...
870!> \param basis_type ...
871!> \param cell ...
872! **************************************************************************************************
873 SUBROUTINE add_v_l(V_L, vec_L, n_atom, bf_start_from_atom, bf_end_from_atom, &
874 particle_set, qs_kind_set, atomic_kind_set, basis_type, cell)
875
876 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: v_l
877 REAL(kind=dp), DIMENSION(3) :: vec_l
878 INTEGER :: n_atom
879 INTEGER, ALLOCATABLE, DIMENSION(:) :: bf_start_from_atom, bf_end_from_atom
880 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
881 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
882 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
883 CHARACTER(LEN=*), INTENT(IN) :: basis_type
884 TYPE(cell_type), POINTER :: cell
885
886 CHARACTER(LEN=*), PARAMETER :: routinen = 'add_V_L'
887
888 INTEGER :: a_1, a_2, atom_a, atom_b, b_1, b_2, &
889 handle, kind_a, kind_b
890 INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
891 REAL(dp), DIMENSION(3) :: ra, rab_l, rb
892 REAL(kind=dp), DIMENSION(:, :), POINTER :: v_l_ab
893 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: contr_a, contr_b
894 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
895
896 CALL timeset(routinen, handle)
897
898 NULLIFY (basis_set_a, basis_set_b)
899
900 CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
901
902 DO atom_a = 1, n_atom
903
904 DO atom_b = 1, n_atom
905
906 kind_a = kind_of(atom_a)
907 kind_b = kind_of(atom_b)
908
909 CALL get_qs_kind(qs_kind=qs_kind_set(kind_a), basis_set=basis_set_a, &
910 basis_type=basis_type)
911 CALL get_qs_kind(qs_kind=qs_kind_set(kind_b), basis_set=basis_set_b, &
912 basis_type=basis_type)
913
914 ra(1:3) = pbc(particle_set(atom_a)%r(1:3), cell)
915 rb(1:3) = pbc(particle_set(atom_b)%r(1:3), cell)
916
917 rab_l(1:3) = rb(1:3) - ra(1:3) + vec_l(1:3)
918
919 CALL contraction_matrix_shg(basis_set_a, contr_a)
920 CALL contraction_matrix_shg(basis_set_b, contr_b)
921
922 a_1 = bf_start_from_atom(atom_a)
923 a_2 = bf_end_from_atom(atom_a)
924 b_1 = bf_start_from_atom(atom_b)
925 b_2 = bf_end_from_atom(atom_b)
926
927 ALLOCATE (v_l_ab(a_2 - a_1 + 1, b_2 - b_1 + 1))
928
929 CALL int_operators_r12_ab_shg(operator_coulomb, v_l_ab, rab=rab_l, &
930 fba=basis_set_a, fbb=basis_set_b, &
931 scona_shg=contr_a, sconb_shg=contr_b, &
932 calculate_forces=.false.)
933
934 v_l(a_1:a_2, b_1:b_2) = v_l(a_1:a_2, b_1:b_2) + v_l_ab(:, :)
935
936 DEALLOCATE (contr_a, contr_b, v_l_ab)
937
938 END DO
939
940 END DO
941
942 DEALLOCATE (kind_of)
943
944 CALL timestop(handle)
945
946 END SUBROUTINE add_v_l
947
948END 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:120
cell_types::pbc
Definition cell_types.F:92
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
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
constants_operator
constants for the different operators of the 2c-integrals
Definition constants_operator.F:14
constants_operator::operator_coulomb
integer, parameter, public operator_coulomb
Definition constants_operator.F:22
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_release_p
subroutine, public dbcsr_release_p(matrix)
...
Definition cp_dbcsr_api.F:220
cp_dbcsr_api::dbcsr_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset)
...
Definition cp_dbcsr_api.F:956
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:930
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1027
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:205
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:989
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_reserve_all_blocks
subroutine, public dbcsr_reserve_all_blocks(matrix)
Reserves all blocks.
Definition cp_dbcsr_contrib.F:295
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:76
kpoint_coulomb_2c::build_2c_coulomb_matrix_kp_small_cell
subroutine, public build_2c_coulomb_matrix_kp_small_cell(v_k, qs_env, kpoints, size_lattice_sum, basis_type, ikp_start, ikp_end)
...
Definition kpoint_coulomb_2c.F:694
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
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:143
mathconstants::gaussi
complex(kind=dp), parameter, public gaussi
Definition mathconstants.F:142
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
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_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
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:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:186
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
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