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core_ppl.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!> \brief Calculation of the local pseudopotential contribution to the core Hamiltonian
9!> <a|V(local)|b> = <a|Sum e^a*rc**2|b>
10!> \par History
11!> - core_ppnl refactored from qs_core_hamiltonian [Joost VandeVondele, 2008-11-01]
12!> - adapted for PPL [jhu, 2009-02-23]
13!> - OpenMP added [Iain Bethune, Fiona Reid, 2013-11-13]
14!> - Bug fix: correct orbital pointer range [07.2014,JGH]
15!> - k-point aware [07.2015,JGH]
16!> - Extended by the derivatives for DFPT [Sandra Luber, Edward Ditler, 2021]
17! **************************************************************************************************
18MODULE core_ppl
19
20 USE ai_overlap_ppl, ONLY: ecploc_integral,&
21 ppl_integral,&
22 ppl_integral_ri
23 USE atomic_kind_types, ONLY: atomic_kind_type,&
24 get_atomic_kind_set
25 USE basis_set_types, ONLY: gto_basis_set_p_type,&
26 gto_basis_set_type
27 USE cp_dbcsr_api, ONLY: dbcsr_add,&
28 dbcsr_get_block_p,&
29 dbcsr_p_type
30 USE external_potential_types, ONLY: get_potential,&
31 gth_potential_type,&
32 sgp_potential_type
33 USE kinds, ONLY: dp,&
34 int_8
35 USE libgrpp_integrals, ONLY: libgrpp_local_forces_ref,&
36 libgrpp_local_integrals,&
37 libgrpp_semilocal_forces_ref,&
38 libgrpp_semilocal_integrals
39 USE lri_environment_types, ONLY: lri_kind_type
40 USE orbital_pointers, ONLY: init_orbital_pointers,&
41 ncoset
42 USE particle_types, ONLY: particle_type
43 USE qs_force_types, ONLY: qs_force_type
44 USE qs_kind_types, ONLY: get_qs_kind,&
45 get_qs_kind_set,&
46 qs_kind_type
47 USE qs_neighbor_list_types, ONLY: get_iterator_info,&
48 neighbor_list_iterator_create,&
49 neighbor_list_iterator_p_type,&
50 neighbor_list_iterator_release,&
51 neighbor_list_set_p_type,&
52 nl_set_sub_iterator,&
53 nl_sub_iterate
54 USE virial_methods, ONLY: virial_pair_force
55 USE virial_types, ONLY: virial_type
56
57!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
58!$ USE OMP_LIB, ONLY: omp_lock_kind, &
59!$ omp_init_lock, omp_set_lock, &
60!$ omp_unset_lock, omp_destroy_lock
61
62#include "./base/base_uses.f90"
63
64 IMPLICIT NONE
65
66 PRIVATE
67
68 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'core_ppl'
69
70 PUBLIC :: build_core_ppl, build_core_ppl_ri
71
72CONTAINS
73
74! **************************************************************************************************
75!> \brief ...
76!> \param matrix_h ...
77!> \param matrix_p ...
78!> \param force ...
79!> \param virial ...
80!> \param calculate_forces ...
81!> \param use_virial ...
82!> \param nder ...
83!> \param qs_kind_set ...
84!> \param atomic_kind_set ...
85!> \param particle_set ...
86!> \param sab_orb ...
87!> \param sac_ppl ...
88!> \param nimages ...
89!> \param cell_to_index ...
90!> \param basis_type ...
91!> \param deltaR Weighting factors of the derivatives wrt. nuclear positions
92!> \param atcore ...
93! **************************************************************************************************
94 SUBROUTINE build_core_ppl(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, &
95 qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ppl, &
96 nimages, cell_to_index, basis_type, deltaR, atcore)
97
98 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p
99 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
100 TYPE(virial_type), POINTER :: virial
101 LOGICAL, INTENT(IN) :: calculate_forces
102 LOGICAL :: use_virial
103 INTEGER :: nder
104 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
105 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
106 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
107 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
108 POINTER :: sab_orb, sac_ppl
109 INTEGER, INTENT(IN) :: nimages
110 INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: cell_to_index
111 CHARACTER(LEN=*), INTENT(IN) :: basis_type
112 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
113 OPTIONAL :: deltar
114 REAL(kind=dp), DIMENSION(:), INTENT(INOUT), &
115 OPTIONAL :: atcore
116
117 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_core_ppl'
118 INTEGER, PARAMETER :: nexp_max = 30
119
120 INTEGER :: atom_a, handle, i, iatom, icol, ikind, img, irow, iset, jatom, jkind, jset, &
121 katom, kkind, ldai, ldsab, maxco, maxder, maxl, maxlgto, maxlppl, maxnset, maxsgf, mepos, &
122 n_local, natom, ncoa, ncob, nexp_lpot, nexp_ppl, nkind, nloc, nseta, nsetb, nthread, &
123 sgfa, sgfb, slmax, slot
124 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
125 INTEGER, DIMENSION(0:10) :: npot
126 INTEGER, DIMENSION(1:10) :: nrloc
127 INTEGER, DIMENSION(1:15, 0:10) :: nrpot
128 INTEGER, DIMENSION(3) :: cellind
129 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, &
130 nct_lpot, npgfa, npgfb, nsgfa, nsgfb
131 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
132 INTEGER, DIMENSION(nexp_max) :: nct_ppl
133 LOGICAL :: do_dr, doat, dokp, ecp_local, &
134 ecp_semi_local, found, libgrpp_local, &
135 lpotextended, only_gaussians
136 REAL(kind=dp) :: alpha, atk0, atk1, dab, dac, dbc, f0, &
137 ppl_radius
138 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: work
139 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: hab2_w, ppl_fwork, ppl_work
140 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: hab, pab
141 REAL(kind=dp), ALLOCATABLE, &
142 DIMENSION(:, :, :, :, :) :: hab2
143 REAL(kind=dp), DIMENSION(1:10) :: aloc, bloc
144 REAL(kind=dp), DIMENSION(1:15, 0:10) :: apot, bpot
145 REAL(kind=dp), DIMENSION(3) :: force_a, force_b, rab, rac, rbc
146 REAL(kind=dp), DIMENSION(3, 3) :: pv_thread
147 TYPE(neighbor_list_iterator_p_type), &
148 DIMENSION(:), POINTER :: ap_iterator
149 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
150 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
151 TYPE(gth_potential_type), POINTER :: gth_potential
152 REAL(kind=dp), DIMENSION(SIZE(particle_set)) :: at_thread
153 REAL(kind=dp), DIMENSION(nexp_max) :: alpha_ppl
154 REAL(kind=dp), DIMENSION(:, :), POINTER :: cval_lpot, h1_1block, h1_2block, &
155 h1_3block, h_block, p_block, rpgfa, &
156 rpgfb, sphi_a, sphi_b, zeta, zetb
157 REAL(kind=dp), DIMENSION(:), POINTER :: a_local, alpha_lpot, c_local, cexp_ppl, &
158 set_radius_a, set_radius_b
159 REAL(kind=dp), DIMENSION(4, nexp_max) :: cval_ppl
160 REAL(kind=dp), DIMENSION(3, SIZE(particle_set)) :: force_thread
161 TYPE(sgp_potential_type), POINTER :: sgp_potential
162
163!$ INTEGER(kind=omp_lock_kind), &
164!$ ALLOCATABLE, DIMENSION(:) :: locks
165!$ INTEGER :: lock_num, hash, hash1, hash2
166!$ INTEGER(KIND=int_8) :: iatom8
167!$ INTEGER, PARAMETER :: nlock = 501
168
169 do_dr = PRESENT(deltar)
170 doat = PRESENT(atcore)
171 mark_used(int_8)
172
173 ! Use internal integral routine for local ECP terms or use libgrrp
174 libgrpp_local = .false.
175
176 IF (calculate_forces) THEN
177 CALL timeset(routinen//"_forces", handle)
178 ELSE
179 CALL timeset(routinen, handle)
180 END IF
181
182 nkind = SIZE(atomic_kind_set)
183 natom = SIZE(particle_set)
184
185 dokp = (nimages > 1)
186
187 IF (dokp) THEN
188 cpassert(PRESENT(cell_to_index) .AND. ASSOCIATED(cell_to_index))
189 END IF
190
191 IF (calculate_forces .OR. doat) THEN
192 IF (SIZE(matrix_p, 1) == 2) THEN
193 DO img = 1, nimages
194 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
195 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
196 CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
197 alpha_scalar=-2.0_dp, beta_scalar=1.0_dp)
198 END DO
199 END IF
200 END IF
201 force_thread = 0.0_dp
202 at_thread = 0.0_dp
203
204 maxder = ncoset(nder)
205
206 CALL get_qs_kind_set(qs_kind_set, maxco=maxco, maxlgto=maxlgto, &
207 maxsgf=maxsgf, maxnset=maxnset, maxlppl=maxlppl, &
208 basis_type=basis_type)
209
210 maxl = max(maxlgto, maxlppl)
211 CALL init_orbital_pointers(2*maxl + 2*nder + 1)
212
213 ldsab = max(maxco, ncoset(maxlppl), maxsgf, maxlppl)
214 ldai = ncoset(maxl + nder + 1)
215
216 ALLOCATE (basis_set_list(nkind))
217 DO ikind = 1, nkind
218 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set_a, basis_type=basis_type)
219 IF (ASSOCIATED(basis_set_a)) THEN
220 basis_set_list(ikind)%gto_basis_set => basis_set_a
221 ELSE
222 NULLIFY (basis_set_list(ikind)%gto_basis_set)
223 END IF
224 END DO
225
226 pv_thread = 0.0_dp
227
228 nthread = 1
229!$ nthread = omp_get_max_threads()
230
231 ! iterator for basis/potential list
232 CALL neighbor_list_iterator_create(ap_iterator, sac_ppl, search=.true., nthread=nthread)
233
234!$OMP PARALLEL &
235!$OMP DEFAULT (NONE) &
236!$OMP SHARED (ap_iterator, basis_set_list, calculate_forces, use_virial, &
237!$OMP matrix_h, matrix_p, atomic_kind_set, qs_kind_set, particle_set, &
238!$OMP sab_orb, sac_ppl, nthread, ncoset, nkind, cell_to_index, &
239!$OMP ldsab, maxnset, maxder, do_dR, deltaR, doat, libgrpp_local, &
240!$OMP maxlgto, nder, maxco, dokp, locks, natom) &
241!$OMP PRIVATE (ikind, jkind, iatom, jatom, rab, basis_set_a, basis_set_b, &
242!$OMP first_sgfa, la_max, la_min, npgfa, nsgfa, sphi_a, &
243!$OMP zeta, first_sgfb, lb_max, lb_min, npgfb, nsetb, rpgfb, set_radius_b, sphi_b, &
244!$OMP zetb, dab, irow, icol, h_block, found, iset, ncoa, &
245!$OMP sgfa, jset, ncob, sgfb, nsgfb, p_block, work, pab, hab, hab2, hab2_w, &
246!$OMP atk0, atk1, h1_1block, h1_2block, h1_3block, kkind, nseta, &
247!$OMP gth_potential, sgp_potential, alpha, cexp_ppl, lpotextended, &
248!$OMP ppl_radius, nexp_lpot, nexp_ppl, alpha_ppl, alpha_lpot, nct_ppl, &
249!$OMP nct_lpot, cval_ppl, cval_lpot, rac, dac, rbc, dbc, &
250!$OMP set_radius_a, rpgfa, force_a, force_b, ppl_fwork, mepos, &
251!$OMP slot, f0, katom, ppl_work, cellind, img, ecp_local, ecp_semi_local, &
252!$OMP nloc, nrloc, aloc, bloc, n_local, a_local, c_local, &
253!$OMP slmax, npot, nrpot, apot, bpot, only_gaussians, &
254!$OMP ldai, hash, hash1, hash2, iatom8) &
255!$OMP REDUCTION (+ : pv_thread, force_thread, at_thread )
256
257!$OMP SINGLE
258!$ ALLOCATE (locks(nlock))
259!$OMP END SINGLE
260
261!$OMP DO
262!$ DO lock_num = 1, nlock
263!$ call omp_init_lock(locks(lock_num))
264!$ END DO
265!$OMP END DO
266
267 mepos = 0
268!$ mepos = omp_get_thread_num()
269
270 ALLOCATE (hab(ldsab, ldsab, maxnset, maxnset), work(ldsab, ldsab*maxder))
271 ldai = ncoset(2*maxlgto + 2*nder)
272 ALLOCATE (ppl_work(ldai, ldai, max(maxder, 2*maxlgto + 2*nder + 1)))
273 IF (calculate_forces .OR. doat) THEN
274 ALLOCATE (pab(maxco, maxco, maxnset, maxnset))
275 ldai = ncoset(maxlgto)
276 ALLOCATE (ppl_fwork(ldai, ldai, maxder))
277 END IF
278
279!$OMP DO SCHEDULE(GUIDED)
280 DO slot = 1, sab_orb(1)%nl_size
281 !SL
282 IF (do_dr) THEN
283 ALLOCATE (hab2(ldsab, ldsab, 4, maxnset, maxnset))
284 ALLOCATE (hab2_w(ldsab, ldsab, 6))
285 ALLOCATE (ppl_fwork(ldai, ldai, maxder))
286 END IF
287
288 ikind = sab_orb(1)%nlist_task(slot)%ikind
289 jkind = sab_orb(1)%nlist_task(slot)%jkind
290 iatom = sab_orb(1)%nlist_task(slot)%iatom
291 jatom = sab_orb(1)%nlist_task(slot)%jatom
292 cellind(:) = sab_orb(1)%nlist_task(slot)%cell(:)
293 rab(1:3) = sab_orb(1)%nlist_task(slot)%r(1:3)
294
295 basis_set_a => basis_set_list(ikind)%gto_basis_set
296 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
297 basis_set_b => basis_set_list(jkind)%gto_basis_set
298 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
299
300!$ iatom8 = INT(iatom - 1, int_8)*INT(natom, int_8) + INT(jatom, int_8)
301!$ hash1 = INT(MOD(iatom8, INT(nlock, int_8)) + 1)
302
303 ! basis ikind
304 first_sgfa => basis_set_a%first_sgf
305 la_max => basis_set_a%lmax
306 la_min => basis_set_a%lmin
307 npgfa => basis_set_a%npgf
308 nseta = basis_set_a%nset
309 nsgfa => basis_set_a%nsgf_set
310 rpgfa => basis_set_a%pgf_radius
311 set_radius_a => basis_set_a%set_radius
312 sphi_a => basis_set_a%sphi
313 zeta => basis_set_a%zet
314 ! basis jkind
315 first_sgfb => basis_set_b%first_sgf
316 lb_max => basis_set_b%lmax
317 lb_min => basis_set_b%lmin
318 npgfb => basis_set_b%npgf
319 nsetb = basis_set_b%nset
320 nsgfb => basis_set_b%nsgf_set
321 rpgfb => basis_set_b%pgf_radius
322 set_radius_b => basis_set_b%set_radius
323 sphi_b => basis_set_b%sphi
324 zetb => basis_set_b%zet
325
326 dab = sqrt(sum(rab*rab))
327
328 IF (dokp) THEN
329 img = cell_to_index(cellind(1), cellind(2), cellind(3))
330 ELSE
331 img = 1
332 END IF
333
334 ! *** Use the symmetry of the first derivatives ***
335 IF (iatom == jatom) THEN
336 f0 = 1.0_dp
337 ELSE
338 f0 = 2.0_dp
339 END IF
340
341 ! *** Create matrix blocks for a new matrix block column ***
342 IF (iatom <= jatom) THEN
343 irow = iatom
344 icol = jatom
345 ELSE
346 irow = jatom
347 icol = iatom
348 END IF
349 NULLIFY (h_block)
350
351 IF (do_dr) THEN
352 NULLIFY (h1_1block, h1_2block, h1_3block)
353
354 CALL dbcsr_get_block_p(matrix=matrix_h(1, img)%matrix, &
355 row=irow, col=icol, block=h1_1block, found=found)
356 CALL dbcsr_get_block_p(matrix=matrix_h(2, img)%matrix, &
357 row=irow, col=icol, block=h1_2block, found=found)
358 CALL dbcsr_get_block_p(matrix=matrix_h(3, img)%matrix, &
359 row=irow, col=icol, block=h1_3block, found=found)
360 END IF
361
362 CALL dbcsr_get_block_p(matrix_h(1, img)%matrix, irow, icol, h_block, found)
363 cpassert(found)
364 IF (calculate_forces .OR. doat) THEN
365 NULLIFY (p_block)
366 CALL dbcsr_get_block_p(matrix_p(1, img)%matrix, irow, icol, p_block, found)
367 IF (ASSOCIATED(p_block)) THEN
368 DO iset = 1, nseta
369 ncoa = npgfa(iset)*ncoset(la_max(iset))
370 sgfa = first_sgfa(1, iset)
371 DO jset = 1, nsetb
372 ncob = npgfb(jset)*ncoset(lb_max(jset))
373 sgfb = first_sgfb(1, jset)
374
375 ! *** Decontract density matrix block ***
376 IF (iatom <= jatom) THEN
377 work(1:ncoa, 1:nsgfb(jset)) = matmul(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
378 p_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1))
379 ELSE
380 work(1:ncoa, 1:nsgfb(jset)) = matmul(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
381 transpose(p_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1)))
382 END IF
383
384 pab(1:ncoa, 1:ncob, iset, jset) = matmul(work(1:ncoa, 1:nsgfb(jset)), &
385 transpose(sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1)))
386 END DO
387 END DO
388 END IF
389 END IF
390
391 hab = 0._dp
392 IF (do_dr) hab2 = 0._dp
393
394 ! loop over all kinds for pseudopotential atoms
395 DO kkind = 1, nkind
396
397 CALL get_qs_kind(qs_kind_set(kkind), gth_potential=gth_potential, &
398 sgp_potential=sgp_potential)
399 ecp_semi_local = .false.
400 only_gaussians = .true.
401 IF (ASSOCIATED(gth_potential)) THEN
402 CALL get_potential(potential=gth_potential, &
403 alpha_ppl=alpha, cexp_ppl=cexp_ppl, &
404 lpot_present=lpotextended, ppl_radius=ppl_radius)
405 nexp_ppl = 1
406 alpha_ppl(1) = alpha
407 nct_ppl(1) = SIZE(cexp_ppl)
408 cval_ppl(1:nct_ppl(1), 1) = cexp_ppl(1:nct_ppl(1))
409 IF (lpotextended) THEN
410 CALL get_potential(potential=gth_potential, &
411 nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, &
412 cval_lpot=cval_lpot)
413 cpassert(nexp_lpot < nexp_max)
414 nexp_ppl = nexp_lpot + 1
415 alpha_ppl(2:nexp_lpot + 1) = alpha_lpot(1:nexp_lpot)
416 nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
417 DO i = 1, nexp_lpot
418 cval_ppl(1:nct_lpot(i), i + 1) = cval_lpot(1:nct_lpot(i), i)
419 END DO
420 END IF
421 ELSE IF (ASSOCIATED(sgp_potential)) THEN
422 CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local, &
423 ppl_radius=ppl_radius)
424 IF (ecp_local) THEN
425 CALL get_potential(potential=sgp_potential, nloc=nloc, nrloc=nrloc, aloc=aloc, bloc=bloc)
426 nexp_ppl = nloc
427 cpassert(nexp_ppl <= nexp_max)
428 nct_ppl(1:nloc) = nrloc(1:nloc)
429 alpha_ppl(1:nloc) = bloc(1:nloc)
430 cval_ppl(1, 1:nloc) = aloc(1:nloc)
431 only_gaussians = .false.
432 ELSE
433 CALL get_potential(potential=sgp_potential, n_local=n_local, a_local=a_local, c_local=c_local)
434 nexp_ppl = n_local
435 cpassert(nexp_ppl <= nexp_max)
436 nct_ppl(1:n_local) = 1
437 alpha_ppl(1:n_local) = a_local(1:n_local)
438 cval_ppl(1, 1:n_local) = c_local(1:n_local)
439 END IF
440 IF (ecp_semi_local) THEN
441 CALL get_potential(potential=sgp_potential, sl_lmax=slmax, &
442 npot=npot, nrpot=nrpot, apot=apot, bpot=bpot)
443 ELSEIF (ecp_local) THEN
444 IF (sum(abs(aloc(1:nloc))) < 1.0e-12_dp) cycle
445 END IF
446 ELSE
447 cycle
448 END IF
449
450 CALL nl_set_sub_iterator(ap_iterator, ikind, kkind, iatom, mepos=mepos)
451
452 DO WHILE (nl_sub_iterate(ap_iterator, mepos=mepos) == 0)
453
454 CALL get_iterator_info(ap_iterator, mepos=mepos, jatom=katom, r=rac)
455
456 dac = sqrt(sum(rac*rac))
457 rbc(:) = rac(:) - rab(:)
458 dbc = sqrt(sum(rbc*rbc))
459 IF ((maxval(set_radius_a(:)) + ppl_radius < dac) .OR. &
460 (maxval(set_radius_b(:)) + ppl_radius < dbc)) THEN
461 cycle
462 END IF
463
464 DO iset = 1, nseta
465 IF (set_radius_a(iset) + ppl_radius < dac) cycle
466 ncoa = npgfa(iset)*ncoset(la_max(iset))
467 sgfa = first_sgfa(1, iset)
468 DO jset = 1, nsetb
469 IF (set_radius_b(jset) + ppl_radius < dbc) cycle
470 ncob = npgfb(jset)*ncoset(lb_max(jset))
471 sgfb = first_sgfb(1, jset)
472 IF (set_radius_a(iset) + set_radius_b(jset) < dab) cycle
473 ! *** Calculate the GTH pseudo potential forces ***
474 IF (doat) THEN
475 atk0 = f0*sum(hab(1:ncoa, 1:ncob, iset, jset)* &
476 pab(1:ncoa, 1:ncob, iset, jset))
477 END IF
478 IF (calculate_forces) THEN
479
480 force_a(:) = 0.0_dp
481 force_b(:) = 0.0_dp
482
483 IF (only_gaussians) THEN
484 CALL ppl_integral( &
485 la_max(iset), la_min(iset), npgfa(iset), &
486 rpgfa(:, iset), zeta(:, iset), &
487 lb_max(jset), lb_min(jset), npgfb(jset), &
488 rpgfb(:, jset), zetb(:, jset), &
489 nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
490 rab, dab, rac, dac, rbc, dbc, &
491 hab(:, :, iset, jset), ppl_work, pab(:, :, iset, jset), &
492 force_a, force_b, ppl_fwork)
493 ELSEIF (libgrpp_local) THEN
494!$OMP CRITICAL(type1)
495 CALL libgrpp_local_forces_ref(la_max(iset), la_min(iset), npgfa(iset), &
496 rpgfa(:, iset), zeta(:, iset), &
497 lb_max(jset), lb_min(jset), npgfb(jset), &
498 rpgfb(:, jset), zetb(:, jset), &
499 nexp_ppl, alpha_ppl, cval_ppl(1, :), nct_ppl, &
500 ppl_radius, rab, dab, rac, dac, dbc, &
501 hab(:, :, iset, jset), pab(:, :, iset, jset), &
502 force_a, force_b)
503!$OMP END CRITICAL(type1)
504 ELSE
505 CALL ecploc_integral( &
506 la_max(iset), la_min(iset), npgfa(iset), &
507 rpgfa(:, iset), zeta(:, iset), &
508 lb_max(jset), lb_min(jset), npgfb(jset), &
509 rpgfb(:, jset), zetb(:, jset), &
510 nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
511 rab, dab, rac, dac, rbc, dbc, &
512 hab(:, :, iset, jset), ppl_work, pab(:, :, iset, jset), &
513 force_a, force_b, ppl_fwork)
514 END IF
515
516 IF (ecp_semi_local) THEN
517
518!$OMP CRITICAL(type2)
519 CALL libgrpp_semilocal_forces_ref(la_max(iset), la_min(iset), npgfa(iset), &
520 rpgfa(:, iset), zeta(:, iset), &
521 lb_max(jset), lb_min(jset), npgfb(jset), &
522 rpgfb(:, jset), zetb(:, jset), &
523 slmax, npot, bpot, apot, nrpot, &
524 ppl_radius, rab, dab, rac, dac, dbc, &
525 hab(:, :, iset, jset), pab(:, :, iset, jset), &
526 force_a, force_b)
527!$OMP END CRITICAL(type2)
528 END IF
529 ! *** The derivatives w.r.t. atomic center c are ***
530 ! *** calculated using the translational invariance ***
531 ! *** of the first derivatives ***
532
533 force_thread(1, iatom) = force_thread(1, iatom) + f0*force_a(1)
534 force_thread(2, iatom) = force_thread(2, iatom) + f0*force_a(2)
535 force_thread(3, iatom) = force_thread(3, iatom) + f0*force_a(3)
536 force_thread(1, katom) = force_thread(1, katom) - f0*force_a(1)
537 force_thread(2, katom) = force_thread(2, katom) - f0*force_a(2)
538 force_thread(3, katom) = force_thread(3, katom) - f0*force_a(3)
539
540 force_thread(1, jatom) = force_thread(1, jatom) + f0*force_b(1)
541 force_thread(2, jatom) = force_thread(2, jatom) + f0*force_b(2)
542 force_thread(3, jatom) = force_thread(3, jatom) + f0*force_b(3)
543 force_thread(1, katom) = force_thread(1, katom) - f0*force_b(1)
544 force_thread(2, katom) = force_thread(2, katom) - f0*force_b(2)
545 force_thread(3, katom) = force_thread(3, katom) - f0*force_b(3)
546
547 IF (use_virial) THEN
548 CALL virial_pair_force(pv_thread, f0, force_a, rac)
549 CALL virial_pair_force(pv_thread, f0, force_b, rbc)
550 END IF
551 ELSEIF (do_dr) THEN
552 hab2_w = 0._dp
553 CALL ppl_integral( &
554 la_max(iset), la_min(iset), npgfa(iset), &
555 rpgfa(:, iset), zeta(:, iset), &
556 lb_max(jset), lb_min(jset), npgfb(jset), &
557 rpgfb(:, jset), zetb(:, jset), &
558 nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
559 rab, dab, rac, dac, rbc, dbc, &
560 vab=hab(:, :, iset, jset), s=ppl_work, &
561 hab2=hab2(:, :, :, iset, jset), hab2_work=hab2_w, fs=ppl_fwork, &
562 deltar=deltar, iatom=iatom, jatom=jatom, katom=katom)
563 IF (ecp_semi_local) THEN
564 ! semi local ECP part
565 cpabort("Option not implemented")
566 END IF
567 ELSE
568 IF (only_gaussians) THEN
569 !If the local part of the pseudo-potential only has Gaussian functions
570 !we can use CP2K native code, that can run without libgrpp installation
571 CALL ppl_integral( &
572 la_max(iset), la_min(iset), npgfa(iset), &
573 rpgfa(:, iset), zeta(:, iset), &
574 lb_max(jset), lb_min(jset), npgfb(jset), &
575 rpgfb(:, jset), zetb(:, jset), &
576 nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
577 rab, dab, rac, dac, rbc, dbc, hab(:, :, iset, jset), ppl_work)
578
579 ELSEIF (libgrpp_local) THEN
580 !If the local part of the potential is more complex, we need libgrpp
581!$OMP CRITICAL(type1)
582 CALL libgrpp_local_integrals(la_max(iset), la_min(iset), npgfa(iset), &
583 rpgfa(:, iset), zeta(:, iset), &
584 lb_max(jset), lb_min(jset), npgfb(jset), &
585 rpgfb(:, jset), zetb(:, jset), &
586 nexp_ppl, alpha_ppl, cval_ppl(1, :), nct_ppl, &
587 ppl_radius, rab, dab, rac, dac, dbc, &
588 hab(:, :, iset, jset))
589!$OMP END CRITICAL(type1)
590 ELSE
591 CALL ecploc_integral( &
592 la_max(iset), la_min(iset), npgfa(iset), &
593 rpgfa(:, iset), zeta(:, iset), &
594 lb_max(jset), lb_min(jset), npgfb(jset), &
595 rpgfb(:, jset), zetb(:, jset), &
596 nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
597 rab, dab, rac, dac, rbc, dbc, hab(:, :, iset, jset), ppl_work)
598 END IF
599
600 IF (ecp_semi_local) THEN
601 ! semi local ECP part
602!$OMP CRITICAL(type2)
603 CALL libgrpp_semilocal_integrals(la_max(iset), la_min(iset), npgfa(iset), &
604 rpgfa(:, iset), zeta(:, iset), &
605 lb_max(jset), lb_min(jset), npgfb(jset), &
606 rpgfb(:, jset), zetb(:, jset), &
607 slmax, npot, bpot, apot, nrpot, &
608 ppl_radius, rab, dab, rac, dac, dbc, &
609 hab(:, :, iset, jset))
610!$OMP END CRITICAL(type2)
611 END IF
612 END IF
613 ! calculate atomic contributions
614 IF (doat) THEN
615 atk1 = f0*sum(hab(1:ncoa, 1:ncob, iset, jset)* &
616 pab(1:ncoa, 1:ncob, iset, jset))
617 at_thread(katom) = at_thread(katom) + (atk1 - atk0)
618 END IF
619 END DO
620 END DO
621 END DO
622 END DO
623
624 ! *** Contract PPL integrals
625 IF (.NOT. do_dr) THEN
626 DO iset = 1, nseta
627 ncoa = npgfa(iset)*ncoset(la_max(iset))
628 sgfa = first_sgfa(1, iset)
629 DO jset = 1, nsetb
630 ncob = npgfb(jset)*ncoset(lb_max(jset))
631 sgfb = first_sgfb(1, jset)
632
633!$ hash2 = MOD((iset - 1)*nsetb + jset, nlock) + 1
634!$ hash = MOD(hash1 + hash2, nlock) + 1
635
636 work(1:ncoa, 1:nsgfb(jset)) = matmul(hab(1:ncoa, 1:ncob, iset, jset), &
637 sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
638!$ CALL omp_set_lock(locks(hash))
639 IF (iatom <= jatom) THEN
640 h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
641 h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
642 matmul(transpose(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
643 ELSE
644 h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
645 h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
646 matmul(transpose(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
647 END IF
648!$ CALL omp_unset_lock(locks(hash))
649
650 END DO
651 END DO
652 ELSE ! do_dr == .true.
653 DO iset = 1, nseta
654 ncoa = npgfa(iset)*ncoset(la_max(iset))
655 sgfa = first_sgfa(1, iset)
656 DO jset = 1, nsetb
657 ncob = npgfb(jset)*ncoset(lb_max(jset))
658 sgfb = first_sgfb(1, jset)
659 work(1:ncoa, 1:nsgfb(jset)) = matmul(hab2(1:ncoa, 1:ncob, 1, iset, jset), &
660 sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
661
662!$OMP CRITICAL(h1_1block_critical)
663 IF (iatom <= jatom) THEN
664 h1_1block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
665 h1_1block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
666 matmul(transpose(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
667
668 ELSE
669 h1_1block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
670 h1_1block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
671 matmul(transpose(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
672 END IF
673!$OMP END CRITICAL(h1_1block_critical)
674 work(1:ncoa, 1:nsgfb(jset)) = matmul(hab2(1:ncoa, 1:ncob, 2, iset, jset), &
675 sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
676
677!$OMP CRITICAL(h1_2block_critical)
678 IF (iatom <= jatom) THEN
679 h1_2block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
680 h1_2block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
681 matmul(transpose(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
682
683 ELSE
684 h1_2block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
685 h1_2block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
686 matmul(transpose(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
687 END IF
688!$OMP END CRITICAL(h1_2block_critical)
689 work(1:ncoa, 1:nsgfb(jset)) = matmul(hab2(1:ncoa, 1:ncob, 3, iset, jset), &
690 sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
691!$OMP CRITICAL(h1_3block_critical)
692 IF (iatom <= jatom) THEN
693 h1_3block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
694 h1_3block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
695 matmul(transpose(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
696
697 ELSE
698 h1_3block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
699 h1_3block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
700 matmul(transpose(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
701 END IF
702!$OMP END CRITICAL(h1_3block_critical)
703 END DO
704 END DO
705 END IF
706 IF (do_dr) DEALLOCATE (hab2, ppl_fwork, hab2_w)
707 END DO ! slot
708
709 DEALLOCATE (hab, work, ppl_work)
710 IF (calculate_forces .OR. doat) THEN
711 DEALLOCATE (pab, ppl_fwork)
712 END IF
713
714!$OMP DO
715!$ DO lock_num = 1, nlock
716!$ call omp_destroy_lock(locks(lock_num))
717!$ END DO
718!$OMP END DO
719
720!$OMP SINGLE
721!$ DEALLOCATE (locks)
722!$OMP END SINGLE NOWAIT
723
724!$OMP END PARALLEL
725
726 CALL neighbor_list_iterator_release(ap_iterator)
727
728 DEALLOCATE (basis_set_list)
729
730 IF (calculate_forces .OR. doat) THEN
731 ! *** If LSD, then recover alpha density and beta density ***
732 ! *** from the total density (1) and the spin density (2) ***
733 IF (SIZE(matrix_p, 1) == 2) THEN
734 DO img = 1, nimages
735 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
736 alpha_scalar=0.5_dp, beta_scalar=0.5_dp)
737 CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
738 alpha_scalar=-1.0_dp, beta_scalar=1.0_dp)
739 END DO
740 END IF
741 END IF
742
743 IF (calculate_forces) THEN
744 CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
745!$OMP DO
746 DO iatom = 1, natom
747 atom_a = atom_of_kind(iatom)
748 ikind = kind_of(iatom)
749 force(ikind)%gth_ppl(:, atom_a) = force(ikind)%gth_ppl(:, atom_a) + force_thread(:, iatom)
750 END DO
751!$OMP END DO
752 DEALLOCATE (atom_of_kind, kind_of)
753 END IF
754 IF (doat) THEN
755 atcore(1:natom) = atcore(1:natom) + at_thread(1:natom)
756 END IF
757
758 IF (calculate_forces .AND. use_virial) THEN
759 virial%pv_ppl = virial%pv_ppl + pv_thread
760 virial%pv_virial = virial%pv_virial + pv_thread
761 END IF
762
763 CALL timestop(handle)
764
765 END SUBROUTINE build_core_ppl
766
767! **************************************************************************************************
768!> \brief ...
769!> \param lri_ppl_coef ...
770!> \param force ...
771!> \param virial ...
772!> \param calculate_forces ...
773!> \param use_virial ...
774!> \param qs_kind_set ...
775!> \param atomic_kind_set ...
776!> \param particle_set ...
777!> \param sac_ppl ...
778!> \param basis_type ...
779! **************************************************************************************************
780 SUBROUTINE build_core_ppl_ri(lri_ppl_coef, force, virial, calculate_forces, use_virial, &
781 qs_kind_set, atomic_kind_set, particle_set, sac_ppl, &
782 basis_type)
783
784 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_ppl_coef
785 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
786 TYPE(virial_type), POINTER :: virial
787 LOGICAL, INTENT(IN) :: calculate_forces
788 LOGICAL :: use_virial
789 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
790 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
791 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
792 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
793 POINTER :: sac_ppl
794 CHARACTER(LEN=*), INTENT(IN) :: basis_type
795
796 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_core_ppl_ri'
797 INTEGER, PARAMETER :: nexp_max = 30
798
799 INTEGER :: atom_a, handle, i, iatom, ikind, iset, katom, kkind, maxco, maxsgf, n_local, &
800 natom, ncoa, nexp_lpot, nexp_ppl, nfun, nkind, nloc, nseta, sgfa, sgfb, slot
801 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
802 INTEGER, DIMENSION(1:10) :: nrloc
803 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, nct_lpot, npgfa, nsgfa
804 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
805 INTEGER, DIMENSION(nexp_max) :: nct_ppl
806 LOGICAL :: ecp_local, ecp_semi_local, lpotextended
807 REAL(kind=dp) :: alpha, dac, ppl_radius
808 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: va, work
809 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: dva, dvas
810 REAL(kind=dp), DIMENSION(1:10) :: aloc, bloc
811 REAL(kind=dp), DIMENSION(3) :: force_a, rac
812 REAL(kind=dp), DIMENSION(3, 3) :: pv_thread
813 TYPE(gto_basis_set_type), POINTER :: basis_set
814 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
815 TYPE(gth_potential_type), POINTER :: gth_potential
816 REAL(kind=dp), DIMENSION(nexp_max) :: alpha_ppl
817 REAL(kind=dp), DIMENSION(:, :), POINTER :: bcon, cval_lpot, rpgfa, sphi_a, zeta
818 REAL(kind=dp), DIMENSION(:), POINTER :: a_local, alpha_lpot, c_local, cexp_ppl, &
819 set_radius_a
820 REAL(kind=dp), DIMENSION(4, nexp_max) :: cval_ppl
821 REAL(kind=dp), DIMENSION(3, SIZE(particle_set)) :: force_thread
822 TYPE(sgp_potential_type), POINTER :: sgp_potential
823
824!$ INTEGER(kind=omp_lock_kind), &
825!$ ALLOCATABLE, DIMENSION(:) :: locks
826!$ INTEGER :: lock_num, hash
827!$ INTEGER, PARAMETER :: nlock = 501
828
829 IF (calculate_forces) THEN
830 CALL timeset(routinen//"_forces", handle)
831 ELSE
832 CALL timeset(routinen, handle)
833 END IF
834
835 nkind = SIZE(atomic_kind_set)
836 natom = SIZE(particle_set)
837
838 force_thread = 0.0_dp
839 pv_thread = 0.0_dp
840 CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
841
842 ALLOCATE (basis_set_list(nkind))
843 DO ikind = 1, nkind
844 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set, basis_type=basis_type)
845 IF (ASSOCIATED(basis_set)) THEN
846 basis_set_list(ikind)%gto_basis_set => basis_set
847 ELSE
848 NULLIFY (basis_set_list(ikind)%gto_basis_set)
849 END IF
850 END DO
851
852 CALL get_qs_kind_set(qs_kind_set, maxco=maxco, maxsgf=maxsgf, basis_type=basis_type)
853
854!$OMP PARALLEL &
855!$OMP DEFAULT (NONE) &
856!$OMP SHARED (maxco,maxsgf,basis_set_list,calculate_forces,lri_ppl_coef,qs_kind_set,&
857!$OMP locks,natom,use_virial,virial,ncoset,atom_of_kind,sac_ppl) &
858!$OMP PRIVATE (ikind,kkind,iatom,katom,atom_a,rac,va,dva,dvas,basis_set,slot,&
859!$OMP first_sgfa,la_max,la_min,npgfa,nseta,nsgfa,rpgfa,set_radius_a,&
860!$OMP sphi_a,zeta,gth_potential,sgp_potential,alpha,cexp_ppl,lpotextended,ppl_radius,&
861!$OMP nexp_ppl,alpha_ppl,nct_ppl,cval_ppl,nloc,n_local,nrloc,a_local,aloc,bloc,c_local,nfun,work,&
862!$OMP hash,dac,force_a,iset,sgfa,sgfb,ncoa,bcon,cval_lpot,nct_lpot,alpha_lpot,nexp_lpot,&
863!$OMP ecp_local,ecp_semi_local) &
864!$OMP REDUCTION (+ : pv_thread, force_thread )
865
866!$OMP SINGLE
867!$ ALLOCATE (locks(nlock))
868!$OMP END SINGLE
869
870!$OMP DO
871!$ DO lock_num = 1, nlock
872!$ call omp_init_lock(locks(lock_num))
873!$ END DO
874!$OMP END DO
875
876 ALLOCATE (va(maxco), work(maxsgf))
877 IF (calculate_forces) THEN
878 ALLOCATE (dva(maxco, 3), dvas(maxco, 3))
879 END IF
880
881!$OMP DO SCHEDULE(GUIDED)
882 DO slot = 1, sac_ppl(1)%nl_size
883
884 ikind = sac_ppl(1)%nlist_task(slot)%ikind
885 kkind = sac_ppl(1)%nlist_task(slot)%jkind
886 iatom = sac_ppl(1)%nlist_task(slot)%iatom
887 katom = sac_ppl(1)%nlist_task(slot)%jatom
888 rac(1:3) = sac_ppl(1)%nlist_task(slot)%r(1:3)
889 atom_a = atom_of_kind(iatom)
890
891 basis_set => basis_set_list(ikind)%gto_basis_set
892 IF (.NOT. ASSOCIATED(basis_set)) cycle
893
894 ! basis ikind
895 first_sgfa => basis_set%first_sgf
896 la_max => basis_set%lmax
897 la_min => basis_set%lmin
898 npgfa => basis_set%npgf
899 nseta = basis_set%nset
900 nsgfa => basis_set%nsgf_set
901 nfun = basis_set%nsgf
902 rpgfa => basis_set%pgf_radius
903 set_radius_a => basis_set%set_radius
904 sphi_a => basis_set%sphi
905 zeta => basis_set%zet
906
907 CALL get_qs_kind(qs_kind_set(kkind), gth_potential=gth_potential, &
908 sgp_potential=sgp_potential)
909 ecp_semi_local = .false.
910 IF (ASSOCIATED(gth_potential)) THEN
911 CALL get_potential(potential=gth_potential, &
912 alpha_ppl=alpha, cexp_ppl=cexp_ppl, &
913 lpot_present=lpotextended, ppl_radius=ppl_radius)
914 nexp_ppl = 1
915 alpha_ppl(1) = alpha
916 nct_ppl(1) = SIZE(cexp_ppl)
917 cval_ppl(1:nct_ppl(1), 1) = cexp_ppl(1:nct_ppl(1))
918 IF (lpotextended) THEN
919 CALL get_potential(potential=gth_potential, &
920 nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, cval_lpot=cval_lpot)
921 cpassert(nexp_lpot < nexp_max)
922 nexp_ppl = nexp_lpot + 1
923 alpha_ppl(2:nexp_lpot + 1) = alpha_lpot(1:nexp_lpot)
924 nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
925 DO i = 1, nexp_lpot
926 cval_ppl(1:nct_lpot(i), i + 1) = cval_lpot(1:nct_lpot(i), i)
927 END DO
928 END IF
929 ELSE IF (ASSOCIATED(sgp_potential)) THEN
930 CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local, &
931 ppl_radius=ppl_radius)
932 cpassert(.NOT. ecp_semi_local)
933 IF (ecp_local) THEN
934 CALL get_potential(potential=sgp_potential, nloc=nloc, nrloc=nrloc, aloc=aloc, bloc=bloc)
935 IF (sum(abs(aloc(1:nloc))) < 1.0e-12_dp) cycle
936 nexp_ppl = nloc
937 cpassert(nexp_ppl <= nexp_max)
938 nct_ppl(1:nloc) = nrloc(1:nloc)
939 alpha_ppl(1:nloc) = bloc(1:nloc)
940 cval_ppl(1, 1:nloc) = aloc(1:nloc)
941 ELSE
942 CALL get_potential(potential=sgp_potential, n_local=n_local, a_local=a_local, c_local=c_local)
943 nexp_ppl = n_local
944 cpassert(nexp_ppl <= nexp_max)
945 nct_ppl(1:n_local) = 1
946 alpha_ppl(1:n_local) = a_local(1:n_local)
947 cval_ppl(1, 1:n_local) = c_local(1:n_local)
948 END IF
949 ELSE
950 cycle
951 END IF
952
953 dac = sqrt(sum(rac*rac))
954 IF ((maxval(set_radius_a(:)) + ppl_radius < dac)) cycle
955 IF (calculate_forces) force_a = 0.0_dp
956 work(1:nfun) = 0.0_dp
957
958 DO iset = 1, nseta
959 IF (set_radius_a(iset) + ppl_radius < dac) cycle
960 ! integrals
961 IF (calculate_forces) THEN
962 va = 0.0_dp
963 dva = 0.0_dp
964 CALL ppl_integral_ri( &
965 la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
966 nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
967 -rac, dac, va, dva)
968 ELSE
969 va = 0.0_dp
970 CALL ppl_integral_ri( &
971 la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
972 nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
973 -rac, dac, va)
974 END IF
975 ! contraction
976 sgfa = first_sgfa(1, iset)
977 sgfb = sgfa + nsgfa(iset) - 1
978 ncoa = npgfa(iset)*ncoset(la_max(iset))
979 bcon => sphi_a(1:ncoa, sgfa:sgfb)
980 work(sgfa:sgfb) = matmul(transpose(bcon), va(1:ncoa))
981 IF (calculate_forces) THEN
982 dvas(1:nsgfa(iset), 1:3) = matmul(transpose(bcon), dva(1:ncoa, 1:3))
983 force_a(1) = force_a(1) + sum(lri_ppl_coef(ikind)%acoef(atom_a, sgfa:sgfb)*dvas(1:nsgfa(iset), 1))
984 force_a(2) = force_a(2) + sum(lri_ppl_coef(ikind)%acoef(atom_a, sgfa:sgfb)*dvas(1:nsgfa(iset), 2))
985 force_a(3) = force_a(3) + sum(lri_ppl_coef(ikind)%acoef(atom_a, sgfa:sgfb)*dvas(1:nsgfa(iset), 3))
986 END IF
987 END DO
988!$ hash = MOD(iatom, nlock) + 1
989!$ CALL omp_set_lock(locks(hash))
990 lri_ppl_coef(ikind)%v_int(atom_a, 1:nfun) = lri_ppl_coef(ikind)%v_int(atom_a, 1:nfun) + work(1:nfun)
991!$ CALL omp_unset_lock(locks(hash))
992 IF (calculate_forces) THEN
993 force_thread(1, iatom) = force_thread(1, iatom) + force_a(1)
994 force_thread(2, iatom) = force_thread(2, iatom) + force_a(2)
995 force_thread(3, iatom) = force_thread(3, iatom) + force_a(3)
996 force_thread(1, katom) = force_thread(1, katom) - force_a(1)
997 force_thread(2, katom) = force_thread(2, katom) - force_a(2)
998 force_thread(3, katom) = force_thread(3, katom) - force_a(3)
999 IF (use_virial) THEN
1000 CALL virial_pair_force(pv_thread, 1.0_dp, force_a, rac)
1001 END IF
1002 END IF
1003 END DO
1004
1005 DEALLOCATE (va, work)
1006 IF (calculate_forces) THEN
1007 DEALLOCATE (dva, dvas)
1008 END IF
1009
1010!$OMP END PARALLEL
1011
1012 IF (calculate_forces) THEN
1013 DO iatom = 1, natom
1014 atom_a = atom_of_kind(iatom)
1015 ikind = kind_of(iatom)
1016 force(ikind)%gth_ppl(1, atom_a) = force(ikind)%gth_ppl(1, atom_a) + force_thread(1, iatom)
1017 force(ikind)%gth_ppl(2, atom_a) = force(ikind)%gth_ppl(2, atom_a) + force_thread(2, iatom)
1018 force(ikind)%gth_ppl(3, atom_a) = force(ikind)%gth_ppl(3, atom_a) + force_thread(3, iatom)
1019 END DO
1020 END IF
1021 DEALLOCATE (atom_of_kind, kind_of)
1022
1023 IF (calculate_forces .AND. use_virial) THEN
1024 virial%pv_ppl = virial%pv_ppl + pv_thread
1025 virial%pv_virial = virial%pv_virial + pv_thread
1026 END IF
1027
1028 DEALLOCATE (basis_set_list)
1029
1030 CALL timestop(handle)
1031
1032 END SUBROUTINE build_core_ppl_ri
1033
1034! **************************************************************************************************
1035
1036END MODULE core_ppl
external_potential_types::get_potential
Definition external_potential_types.F:276
qs_neighbor_list_types::nl_sub_iterate
Definition qs_neighbor_list_types.F:96
ai_overlap_ppl
Calculation of three-center overlap integrals over Cartesian Gaussian-type functions for the second t...
Definition ai_overlap_ppl.F:27
ai_overlap_ppl::ppl_integral
subroutine, public ppl_integral(la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, nexp_ppl, alpha_ppl, nct_ppl, cexp_ppl, rpgfc, rab, dab, rac, dac, rbc, dbc, vab, s, pab, force_a, force_b, fs, hab2, hab2_work, deltar, iatom, jatom, katom)
Calculation of three-center overlap integrals <a|c|b> over Cartesian Gaussian functions for the local...
Definition ai_overlap_ppl.F:105
ai_overlap_ppl::ecploc_integral
subroutine, public ecploc_integral(la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, nexp_ppl, alpha_ppl, nct_ppl, cexp_ppl, rpgfc, rab, dab, rac, dac, rbc, dbc, vab, s, pab, force_a, force_b, fs, hab2, hab2_work, deltar, iatom, jatom, katom)
Calculation of three-center potential integrals <a|V(r)|b> over Cartesian Gaussian functions for the ...
Definition ai_overlap_ppl.F:239
ai_overlap_ppl::ppl_integral_ri
subroutine, public ppl_integral_ri(la_max_set, la_min_set, npgfa, rpgfa, zeta, nexp_ppl, alpha_ppl, nct_ppl, cexp_ppl, rpgfc, rac, dac, va, dva)
Calculation of two-center overlap integrals <a|c> over Cartesian Gaussian functions for the local par...
Definition ai_overlap_ppl.F:352
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
core_ppl
Calculation of the local pseudopotential contribution to the core Hamiltonian <a|V(local)|b> = <a|Sum...
Definition core_ppl.F:18
core_ppl::build_core_ppl_ri
subroutine, public build_core_ppl_ri(lri_ppl_coef, force, virial, calculate_forces, use_virial, qs_kind_set, atomic_kind_set, particle_set, sac_ppl, basis_type)
...
Definition core_ppl.F:783
core_ppl::build_core_ppl
subroutine, public build_core_ppl(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ppl, nimages, cell_to_index, basis_type, deltar, atcore)
...
Definition core_ppl.F:97
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:679
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
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
libgrpp_integrals
Local and semi-local ECP integrals using the libgrpp library.
Definition libgrpp_integrals.F:12
libgrpp_integrals::libgrpp_semilocal_integrals
subroutine, public libgrpp_semilocal_integrals(la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, lmax_ecp, npot_ecp, alpha_ecp, coeffs_ecp, nrpot_ecp, rpgfc, rab, dab, rac, dac, dbc, vab, pab, force_a, force_b)
Semi-local ECP integrals using libgrpp.
Definition libgrpp_integrals.F:305
libgrpp_integrals::libgrpp_local_integrals
subroutine, public libgrpp_local_integrals(la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, npot_ecp, alpha_ecp, coeffs_ecp, nrpot_ecp, rpgfc, rab, dab, rac, dac, dbc, vab, pab, force_a, force_b)
Local ECP integrals using libgrpp.
Definition libgrpp_integrals.F:65
libgrpp_integrals::libgrpp_local_forces_ref
subroutine, public libgrpp_local_forces_ref(la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, npot_ecp, alpha_ecp, coeffs_ecp, nrpot_ecp, rpgfc, rab, dab, rac, dac, dbc, vab, pab, force_a, force_b)
Reference local ECP force routine using l+-1 integrals. No call is made to the numerically unstable g...
Definition libgrpp_integrals.F:555
libgrpp_integrals::libgrpp_semilocal_forces_ref
subroutine, public libgrpp_semilocal_forces_ref(la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, lmax_ecp, npot_ecp, alpha_ecp, coeffs_ecp, nrpot_ecp, rpgfc, rab, dab, rac, dac, dbc, vab, pab, force_a, force_b)
Reference semi-local ECP forces using l+-1 integrals. No call is made to the numerically unstable gra...
Definition libgrpp_integrals.F:756
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition orbital_pointers.F:253
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_force_types
Definition qs_force_types.F:13
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
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:880
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::neighbor_list_iterator_create
subroutine, public neighbor_list_iterator_create(iterator_set, nl, search, nthread)
Neighbor list iterator functions.
Definition qs_neighbor_list_types.F:165
qs_neighbor_list_types::nl_set_sub_iterator
subroutine, public nl_set_sub_iterator(iterator_set, ikind, jkind, iatom, mepos)
...
Definition qs_neighbor_list_types.F:288
qs_neighbor_list_types::neighbor_list_iterator_release
subroutine, public neighbor_list_iterator_release(iterator_set)
...
Definition qs_neighbor_list_types.F:251
qs_neighbor_list_types::get_iterator_info
subroutine, public get_iterator_info(iterator_set, mepos, ikind, jkind, nkind, ilist, nlist, inode, nnode, iatom, jatom, r, cell)
...
Definition qs_neighbor_list_types.F:549
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
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
external_potential_types::gth_potential_type
Definition external_potential_types.F:116
external_potential_types::sgp_potential_type
Definition external_potential_types.F:172
lri_environment_types::lri_kind_type
Definition lri_environment_types.F:332
particle_types::particle_type
Definition particle_types.F:35
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_neighbor_list_types::neighbor_list_iterator_p_type
Definition qs_neighbor_list_types.F:117
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
virial_types::virial_type
Definition virial_types.F:26