(git:50ddb19)
Loading...
Searching...
No Matches
qs_kinetic.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Calculation of kinetic energy matrix and forces
10!> \par History
11!> JGH: from core_hamiltonian
12!> simplify further [7.2014]
13!> \author Juerg Hutter
14! **************************************************************************************************
15MODULE qs_kinetic
16 USE ai_contraction, ONLY: block_add,&
17 contraction,&
18 decontraction,&
19 force_trace
20 USE ai_kinetic, ONLY: kinetic
21 USE atomic_kind_types, ONLY: atomic_kind_type,&
22 get_atomic_kind_set
23 USE basis_set_types, ONLY: gto_basis_set_p_type,&
24 gto_basis_set_type
25 USE block_p_types, ONLY: block_p_type
26 USE cp_control_types, ONLY: dft_control_type
27 USE cp_dbcsr_api, ONLY: dbcsr_filter,&
28 dbcsr_finalize,&
29 dbcsr_get_block_p,&
30 dbcsr_p_type,&
31 dbcsr_type
32 USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
33 USE kinds, ONLY: dp,&
34 int_8
35 USE kpoint_types, ONLY: get_kpoint_info,&
36 kpoint_type
37 USE orbital_pointers, ONLY: ncoset
38 USE qs_force_types, ONLY: qs_force_type
39 USE qs_integral_utils, ONLY: basis_set_list_setup,&
40 get_memory_usage
41 USE qs_kind_types, ONLY: qs_kind_type
42 USE qs_ks_types, ONLY: get_ks_env,&
43 qs_ks_env_type
44 USE qs_neighbor_list_types, ONLY: get_neighbor_list_set_p,&
45 neighbor_list_set_p_type
46 USE qs_overlap, ONLY: create_sab_matrix
47 USE virial_methods, ONLY: virial_pair_force
48 USE virial_types, ONLY: virial_type
49
50!$ USE OMP_LIB, ONLY: omp_lock_kind, &
51!$ omp_init_lock, omp_set_lock, &
52!$ omp_unset_lock, omp_destroy_lock
53
54#include "./base/base_uses.f90"
55
56 IMPLICIT NONE
57
58 PRIVATE
59
60! *** Global parameters ***
61
62 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_kinetic'
63
64! *** Public subroutines ***
65
66 PUBLIC :: build_kinetic_matrix
67
68 INTEGER, DIMENSION(1:56), SAVE :: ndod = [0, 1, 1, 1, 0, 0, 0, 0, 0, 0, 1, 1, 1, &
69 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, &
70 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, &
71 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
72
73CONTAINS
74
75! **************************************************************************************************
76!> \brief Calculation of the kinetic energy matrix over Cartesian Gaussian functions.
77!> \param ks_env the QS environment
78!> \param matrix_t The kinetic energy matrix to be calculated (optional)
79!> \param matrixkp_t The kinetic energy matrices to be calculated (kpoints,optional)
80!> \param matrix_name The name of the matrix (i.e. for output)
81!> \param basis_type basis set to be used
82!> \param sab_nl pair list (must be consistent with basis sets!)
83!> \param calculate_forces (optional) ...
84!> \param matrix_p density matrix for force calculation (optional)
85!> \param matrixkp_p density matrix for force calculation with kpoints (optional)
86!> \param ext_kpoints ...
87!> \param eps_filter Filter final matrix (optional)
88!> \param nderivative The number of calculated derivatives
89!> \date 11.10.2010
90!> \par History
91!> Ported from qs_overlap, replaces code in build_core_hamiltonian
92!> Refactoring [07.2014] JGH
93!> Simplify options and use new kinetic energy integral routine
94!> kpoints [08.2014] JGH
95!> Include the derivatives [2021] SL, ED
96!> \author JGH
97!> \version 1.0
98! **************************************************************************************************
99 SUBROUTINE build_kinetic_matrix(ks_env, matrix_t, matrixkp_t, matrix_name, &
100 basis_type, sab_nl, calculate_forces, matrix_p, matrixkp_p, &
101 ext_kpoints, eps_filter, nderivative)
102
103 TYPE(qs_ks_env_type), POINTER :: ks_env
104 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
105 POINTER :: matrix_t
106 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
107 POINTER :: matrixkp_t
108 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: matrix_name
109 CHARACTER(LEN=*), INTENT(IN) :: basis_type
110 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
111 POINTER :: sab_nl
112 LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces
113 TYPE(dbcsr_type), OPTIONAL, POINTER :: matrix_p
114 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
115 POINTER :: matrixkp_p
116 TYPE(kpoint_type), OPTIONAL, POINTER :: ext_kpoints
117 REAL(kind=dp), INTENT(IN), OPTIONAL :: eps_filter
118 INTEGER, INTENT(IN), OPTIONAL :: nderivative
119
120 INTEGER :: natom
121
122 CALL get_ks_env(ks_env, natom=natom)
123
124 CALL build_kinetic_matrix_low(ks_env, matrix_t, matrixkp_t, matrix_name, basis_type, &
125 sab_nl, calculate_forces, matrix_p, matrixkp_p, &
126 ext_kpoints, eps_filter, natom, nderivative)
127
128 END SUBROUTINE build_kinetic_matrix
129
130! **************************************************************************************************
131!> \brief Implementation of build_kinetic_matrix with the additional natom argument passed in to
132!> allow for explicitly shaped force_thread array which is needed for OMP REDUCTION.
133!> \param ks_env ...
134!> \param matrix_t ...
135!> \param matrixkp_t ...
136!> \param matrix_name ...
137!> \param basis_type ...
138!> \param sab_nl ...
139!> \param calculate_forces ...
140!> \param matrix_p ...
141!> \param matrixkp_p ...
142!> \param ext_kpoints ...
143!> \param eps_filter ...
144!> \param natom ...
145!> \param nderivative ...
146! **************************************************************************************************
147 SUBROUTINE build_kinetic_matrix_low(ks_env, matrix_t, matrixkp_t, matrix_name, basis_type, &
148 sab_nl, calculate_forces, matrix_p, matrixkp_p, &
149 ext_kpoints, eps_filter, natom, nderivative)
150
151 TYPE(qs_ks_env_type), POINTER :: ks_env
152 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
153 POINTER :: matrix_t
154 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
155 POINTER :: matrixkp_t
156 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: matrix_name
157 CHARACTER(LEN=*), INTENT(IN) :: basis_type
158 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
159 POINTER :: sab_nl
160 LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces
161 TYPE(dbcsr_type), OPTIONAL, POINTER :: matrix_p
162 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
163 POINTER :: matrixkp_p
164 TYPE(kpoint_type), OPTIONAL, POINTER :: ext_kpoints
165 REAL(kind=dp), INTENT(IN), OPTIONAL :: eps_filter
166 INTEGER, INTENT(IN) :: natom
167 INTEGER, INTENT(IN), OPTIONAL :: nderivative
168
169 CHARACTER(len=*), PARAMETER :: routinen = 'build_kinetic_matrix_low'
170
171 INTEGER :: atom_a, handle, i, iatom, ic, icol, ikind, irow, iset, jatom, jkind, jset, ldsab, &
172 maxder, ncoa, ncob, nder, nimg, nkind, nseta, nsetb, sgfa, sgfb, slot
173 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
174 INTEGER, DIMENSION(3) :: cell
175 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
176 npgfb, nsgfa, nsgfb
177 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
178 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
179 LOGICAL :: do_forces, do_symmetric, dokp, found, &
180 trans, use_cell_mapping, use_virial
181 REAL(kind=dp) :: f, f0, ff, rab2, tab
182 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: pab, qab
183 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: kab
184 REAL(kind=dp), DIMENSION(3) :: force_a, rab
185 REAL(kind=dp), DIMENSION(3, 3) :: pv_thread
186 REAL(kind=dp), DIMENSION(3, natom) :: force_thread
187 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
188 REAL(kind=dp), DIMENSION(:, :), POINTER :: p_block, rpgfa, rpgfb, scon_a, scon_b, &
189 zeta, zetb
190 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: dab
191 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
192 TYPE(block_p_type), ALLOCATABLE, DIMENSION(:) :: k_block
193 TYPE(dbcsr_type), POINTER :: matp
194 TYPE(dft_control_type), POINTER :: dft_control
195 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
196 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
197 TYPE(kpoint_type), POINTER :: kpoints
198 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
199 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
200 TYPE(virial_type), POINTER :: virial
201
202!$ INTEGER(kind=omp_lock_kind), &
203!$ ALLOCATABLE, DIMENSION(:) :: locks
204!$ INTEGER :: lock_num, hash, hash1, hash2
205!$ INTEGER(KIND=int_8) :: iatom8
206!$ INTEGER, PARAMETER :: nlock = 501
207
208 mark_used(int_8)
209
210 CALL timeset(routinen, handle)
211
212 NULLIFY (atomic_kind_set, qs_kind_set, p_block, dft_control)
213 CALL get_ks_env(ks_env, &
214 dft_control=dft_control, &
215 atomic_kind_set=atomic_kind_set, &
216 qs_kind_set=qs_kind_set)
217
218 ! test for matrices (kpoints or standard gamma point)
219 IF (PRESENT(matrix_t)) THEN
220 dokp = .false.
221 use_cell_mapping = .false.
222 nimg = dft_control%nimages
223 ELSE IF (PRESENT(matrixkp_t)) THEN
224 dokp = .true.
225 IF (PRESENT(ext_kpoints)) THEN
226 IF (ASSOCIATED(ext_kpoints)) THEN
227 CALL get_kpoint_info(kpoint=ext_kpoints, cell_to_index=cell_to_index)
228 use_cell_mapping = (SIZE(cell_to_index) > 1)
229 nimg = SIZE(ext_kpoints%index_to_cell, 2)
230 ELSE
231 use_cell_mapping = .false.
232 nimg = 1
233 END IF
234 ELSE
235 CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
236 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
237 use_cell_mapping = (SIZE(cell_to_index) > 1)
238 nimg = dft_control%nimages
239 END IF
240 ELSE
241 cpabort("Either matrix_t or matrixkp_t is needed for build_kinetic_matrix_low")
242 END IF
243
244 nkind = SIZE(atomic_kind_set)
245
246 do_forces = .false.
247 IF (PRESENT(calculate_forces)) do_forces = calculate_forces
248
249 nder = 0
250 IF (PRESENT(nderivative)) nder = nderivative
251 maxder = ncoset(nder)
252
253 ! check for symmetry
254 cpassert(SIZE(sab_nl) > 0)
255 CALL get_neighbor_list_set_p(neighbor_list_sets=sab_nl, symmetric=do_symmetric)
256
257 ! prepare basis set
258 ALLOCATE (basis_set_list(nkind))
259 CALL basis_set_list_setup(basis_set_list, basis_type, qs_kind_set)
260
261 IF (dokp) THEN
262 CALL dbcsr_allocate_matrix_set(matrixkp_t, 1, nimg)
263 CALL create_sab_matrix(ks_env, matrixkp_t, matrix_name, basis_set_list, basis_set_list, &
264 sab_nl, do_symmetric)
265 ELSE
266 CALL dbcsr_allocate_matrix_set(matrix_t, maxder)
267 CALL create_sab_matrix(ks_env, matrix_t, matrix_name, basis_set_list, basis_set_list, &
268 sab_nl, do_symmetric)
269 END IF
270
271 use_virial = .false.
272 IF (do_forces) THEN
273 ! if forces -> maybe virial too
274 CALL get_ks_env(ks_env=ks_env, force=force, virial=virial)
275 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
276 ! we need density matrix for forces
277 IF (dokp) THEN
278 cpassert(PRESENT(matrixkp_p))
279 ELSE
280 IF (PRESENT(matrix_p)) THEN
281 matp => matrix_p
282 ELSE IF (PRESENT(matrixkp_p)) THEN
283 matp => matrixkp_p(1, 1)%matrix
284 ELSE
285 cpabort("Missing density matrix")
286 END IF
287 END IF
288 END IF
289
290 force_thread = 0.0_dp
291 pv_thread = 0.0_dp
292
293 ! *** Allocate work storage ***
294 ldsab = get_memory_usage(qs_kind_set, basis_type)
295
296!$OMP PARALLEL DEFAULT(NONE) &
297!$OMP SHARED (do_forces, ldsab, use_cell_mapping, do_symmetric, dokp,&
298!$OMP sab_nl, ncoset, maxder, nder, ndod, use_virial, matrix_t, matrixkp_t,&
299!$OMP matp, matrix_p, basis_set_list, atom_of_kind, cell_to_index, matrixkp_p, locks, natom) &
300!$OMP PRIVATE (k_block, kab, qab, pab, ikind, jkind, iatom, jatom, rab, cell, basis_set_a, basis_set_b, f, &
301!$OMP first_sgfa, la_max, la_min, npgfa, nsgfa, nseta, rpgfa, set_radius_a, ncoa, ncob, force_a, &
302!$OMP zeta, first_sgfb, lb_max, lb_min, npgfb, nsetb, rpgfb, set_radius_b, nsgfb, p_block, dab, tab, &
303!$OMP slot, zetb, scon_a, scon_b, i, ic, irow, icol, f0, ff, found, trans, rab2, sgfa, sgfb, iset, jset, &
304!$OMP hash, hash1, hash2, iatom8, lock_num) &
305!$OMP REDUCTION (+ : pv_thread, force_thread )
306
307!$OMP SINGLE
308!$ ALLOCATE (locks(nlock))
309!$OMP END SINGLE
310
311!$OMP DO
312!$ DO lock_num = 1, nlock
313!$ call omp_init_lock(locks(lock_num))
314!$ END DO
315!$OMP END DO
316
317 ALLOCATE (kab(ldsab, ldsab, maxder), qab(ldsab, ldsab))
318 IF (do_forces) THEN
319 ALLOCATE (dab(ldsab, ldsab, 3), pab(ldsab, ldsab))
320 END IF
321
322 ALLOCATE (k_block(maxder))
323 DO i = 1, maxder
324 NULLIFY (k_block(i)%block)
325 END DO
326
327!$OMP DO SCHEDULE(GUIDED)
328 DO slot = 1, sab_nl(1)%nl_size
329
330 ikind = sab_nl(1)%nlist_task(slot)%ikind
331 jkind = sab_nl(1)%nlist_task(slot)%jkind
332 iatom = sab_nl(1)%nlist_task(slot)%iatom
333 jatom = sab_nl(1)%nlist_task(slot)%jatom
334 cell(:) = sab_nl(1)%nlist_task(slot)%cell(:)
335 rab(1:3) = sab_nl(1)%nlist_task(slot)%r(1:3)
336
337 basis_set_a => basis_set_list(ikind)%gto_basis_set
338 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
339 basis_set_b => basis_set_list(jkind)%gto_basis_set
340 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
341
342!$ iatom8 = INT(iatom - 1, int_8)*INT(natom, int_8) + INT(jatom, int_8)
343!$ hash1 = INT(MOD(iatom8, INT(nlock, int_8)) + 1)
344
345 ! basis ikind
346 first_sgfa => basis_set_a%first_sgf
347 la_max => basis_set_a%lmax
348 la_min => basis_set_a%lmin
349 npgfa => basis_set_a%npgf
350 nseta = basis_set_a%nset
351 nsgfa => basis_set_a%nsgf_set
352 rpgfa => basis_set_a%pgf_radius
353 set_radius_a => basis_set_a%set_radius
354 scon_a => basis_set_a%scon
355 zeta => basis_set_a%zet
356 ! basis jkind
357 first_sgfb => basis_set_b%first_sgf
358 lb_max => basis_set_b%lmax
359 lb_min => basis_set_b%lmin
360 npgfb => basis_set_b%npgf
361 nsetb = basis_set_b%nset
362 nsgfb => basis_set_b%nsgf_set
363 rpgfb => basis_set_b%pgf_radius
364 set_radius_b => basis_set_b%set_radius
365 scon_b => basis_set_b%scon
366 zetb => basis_set_b%zet
367
368 IF (use_cell_mapping) THEN
369 ic = cell_to_index(cell(1), cell(2), cell(3))
370 cpassert(ic > 0)
371 ELSE
372 ic = 1
373 END IF
374
375 IF (do_symmetric) THEN
376 IF (iatom <= jatom) THEN
377 irow = iatom
378 icol = jatom
379 ELSE
380 irow = jatom
381 icol = iatom
382 END IF
383 f0 = 2.0_dp
384 IF (iatom == jatom) f0 = 1.0_dp
385 ff = 2.0_dp
386 ELSE
387 irow = iatom
388 icol = jatom
389 f0 = 1.0_dp
390 ff = 1.0_dp
391 END IF
392 IF (dokp) THEN
393 CALL dbcsr_get_block_p(matrix=matrixkp_t(1, ic)%matrix, &
394 row=irow, col=icol, block=k_block(1)%block, found=found)
395 cpassert(found)
396 ELSE
397 DO i = 1, maxder
398 NULLIFY (k_block(i)%block)
399 CALL dbcsr_get_block_p(matrix=matrix_t(i)%matrix, &
400 row=irow, col=icol, block=k_block(i)%block, found=found)
401 cpassert(found)
402 END DO
403 END IF
404
405 IF (do_forces) THEN
406 NULLIFY (p_block)
407 IF (dokp) THEN
408 CALL dbcsr_get_block_p(matrix=matrixkp_p(1, ic)%matrix, &
409 row=irow, col=icol, block=p_block, found=found)
410 cpassert(found)
411 ELSE
412 CALL dbcsr_get_block_p(matrix=matp, row=irow, col=icol, &
413 block=p_block, found=found)
414 cpassert(found)
415 END IF
416 END IF
417
418 rab2 = rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)
419 tab = sqrt(rab2)
420 trans = do_symmetric .AND. (iatom > jatom)
421
422 DO iset = 1, nseta
423
424 ncoa = npgfa(iset)*(ncoset(la_max(iset)) - ncoset(la_min(iset) - 1))
425 sgfa = first_sgfa(1, iset)
426
427 DO jset = 1, nsetb
428
429 IF (set_radius_a(iset) + set_radius_b(jset) < tab) cycle
430
431!$ hash2 = MOD((iset - 1)*nsetb + jset, nlock) + 1
432!$ hash = MOD(hash1 + hash2, nlock) + 1
433
434 ncob = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1))
435 sgfb = first_sgfb(1, jset)
436
437 IF (do_forces .AND. ASSOCIATED(p_block) .AND. ((iatom /= jatom) .OR. use_virial)) THEN
438 ! Decontract P matrix block
439 kab = 0.0_dp
440 CALL block_add("OUT", kab(:, :, 1), nsgfa(iset), nsgfb(jset), p_block, sgfa, sgfb, trans=trans)
441 CALL decontraction(kab(:, :, 1), pab, scon_a(:, sgfa:), ncoa, nsgfa(iset), scon_b(:, sgfb:), ncob, nsgfb(jset), &
442 trans=trans)
443 ! calculate integrals and derivatives
444 CALL kinetic(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
445 lb_max(jset), lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), &
446 rab, kab(:, :, 1), dab)
447 CALL force_trace(force_a, dab, pab, ncoa, ncob, 3)
448 force_thread(:, iatom) = force_thread(:, iatom) + ff*force_a(:)
449 force_thread(:, jatom) = force_thread(:, jatom) - ff*force_a(:)
450 IF (use_virial) THEN
451 CALL virial_pair_force(pv_thread, f0, force_a, rab)
452 END IF
453 ELSE
454 ! calclulate integrals
455 IF (nder == 0) THEN
456 CALL kinetic(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
457 lb_max(jset), lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), &
458 rab, kab=kab(:, :, 1))
459 ELSE IF (nder == 1) THEN
460 CALL kinetic(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
461 lb_max(jset), lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), &
462 rab, kab=kab(:, :, 1), dab=kab(:, :, 2:4))
463 END IF
464 END IF
465 DO i = 1, maxder
466 f = 1.0_dp
467 IF (ndod(i) == 1 .AND. trans) f = -1.0_dp
468 ! Contraction step
469 CALL contraction(kab(:, :, i), qab, ca=scon_a(:, sgfa:), na=ncoa, ma=nsgfa(iset), &
470 cb=scon_b(:, sgfb:), nb=ncob, mb=nsgfb(jset), fscale=f, &
471 trans=trans)
472!$ CALL omp_set_lock(locks(hash))
473 CALL block_add("IN", qab, nsgfa(iset), nsgfb(jset), k_block(i)%block, sgfa, sgfb, trans=trans)
474!$ CALL omp_unset_lock(locks(hash))
475 END DO
476 END DO
477 END DO
478
479 END DO
480 DEALLOCATE (kab, qab)
481 IF (do_forces) DEALLOCATE (pab, dab)
482!$OMP DO
483!$ DO lock_num = 1, nlock
484!$ call omp_destroy_lock(locks(lock_num))
485!$ END DO
486!$OMP END DO
487
488!$OMP SINGLE
489!$ DEALLOCATE (locks)
490!$OMP END SINGLE NOWAIT
491
492!$OMP END PARALLEL
493
494 IF (do_forces) THEN
495 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind, &
496 kind_of=kind_of)
497
498!$OMP DO
499 DO iatom = 1, natom
500 atom_a = atom_of_kind(iatom)
501 ikind = kind_of(iatom)
502 force(ikind)%kinetic(:, atom_a) = force(ikind)%kinetic(:, atom_a) + force_thread(:, iatom)
503 END DO
504!$OMP END DO
505 END IF
506 IF (do_forces .AND. use_virial) THEN
507 virial%pv_ekinetic = virial%pv_ekinetic + pv_thread
508 virial%pv_virial = virial%pv_virial + pv_thread
509 END IF
510
511 IF (dokp) THEN
512 DO ic = 1, nimg
513 CALL dbcsr_finalize(matrixkp_t(1, ic)%matrix)
514 IF (PRESENT(eps_filter)) THEN
515 CALL dbcsr_filter(matrixkp_t(1, ic)%matrix, eps_filter)
516 END IF
517 END DO
518 ELSE
519 CALL dbcsr_finalize(matrix_t(1)%matrix)
520 IF (PRESENT(eps_filter)) THEN
521 CALL dbcsr_filter(matrix_t(1)%matrix, eps_filter)
522 END IF
523 END IF
524
525 DEALLOCATE (basis_set_list)
526
527 CALL timestop(handle)
528
529 END SUBROUTINE build_kinetic_matrix_low
530
531END MODULE qs_kinetic
532
ai_contraction::block_add
Definition ai_contraction.F:43
ai_contraction::contraction
Definition ai_contraction.F:31
ai_contraction::decontraction
Definition ai_contraction.F:35
ai_contraction::force_trace
Definition ai_contraction.F:39
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
qs_integral_utils::get_memory_usage
Definition qs_integral_utils.F:34
qs_overlap::create_sab_matrix
Definition qs_overlap.F:81
ai_contraction
Set of routines to: Contract integrals over primitive Gaussians Decontract (density) matrices Trace m...
Definition ai_contraction.F:18
ai_kinetic
Calculation of the kinetic energy integrals over Cartesian Gaussian-type functions.
Definition ai_kinetic.F:20
ai_kinetic::kinetic
subroutine, public kinetic(la_max, la_min, npgfa, rpgfa, zeta, lb_max, lb_min, npgfb, rpgfb, zetb, rab, kab, dab)
Calculation of the two-center kinetic energy integrals [a|T|b] over Cartesian Gaussian-type functions...
Definition ai_kinetic.F:62
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
block_p_types
collect pointers to a block of reals
Definition block_p_types.F:14
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_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:693
cp_dbcsr_api::dbcsr_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:658
cp_dbcsr_api::dbcsr_finalize
subroutine, public dbcsr_finalize(matrix)
...
Definition cp_dbcsr_api.F:673
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
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
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, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:529
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
qs_force_types
Definition qs_force_types.F:13
qs_integral_utils
Some utility functions for the calculation of integrals.
Definition qs_integral_utils.F:14
qs_integral_utils::basis_set_list_setup
subroutine, public basis_set_list_setup(basis_set_list, basis_type, qs_kind_set)
Set up an easy accessible list of the basis sets for all kinds.
Definition qs_integral_utils.F:149
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kinetic
Calculation of kinetic energy matrix and forces.
Definition qs_kinetic.F:15
qs_kinetic::build_kinetic_matrix
subroutine, public build_kinetic_matrix(ks_env, matrix_t, matrixkp_t, matrix_name, basis_type, sab_nl, calculate_forces, matrix_p, matrixkp_p, ext_kpoints, eps_filter, nderivative)
Calculation of the kinetic energy matrix over Cartesian Gaussian functions.
Definition qs_kinetic.F:102
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:343
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::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:996
qs_overlap
Calculation of overlap matrix, its derivatives and forces.
Definition qs_overlap.F:19
virial_methods
Definition virial_methods.F:12
virial_methods::virial_pair_force
pure subroutine, public virial_pair_force(pv_virial, f0, force, rab)
Computes the contribution to the stress tensor from two-body pair-wise forces.
Definition virial_methods.F:142
virial_types
Definition virial_types.F:13
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
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
cp_control_types::dft_control_type
Definition cp_control_types.F:757
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:175
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:185
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
virial_types::virial_type
Definition virial_types.F:26