Line data Source code
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 : ! **************************************************************************************************
18 : MODULE 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 :
72 : CONTAINS
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 17367 : 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 17367 : 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 17367 : 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 17367 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, &
130 17367 : nct_lpot, npgfa, npgfb, nsgfa, nsgfb
131 17367 : 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 17367 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: work
139 17367 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: hab2_w, ppl_fwork, ppl_work
140 17367 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: hab, pab
141 : REAL(KIND=dp), ALLOCATABLE, &
142 17367 : 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 17367 : DIMENSION(:), POINTER :: ap_iterator
149 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
150 17367 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
151 : TYPE(gth_potential_type), POINTER :: gth_potential
152 34734 : REAL(KIND=dp), DIMENSION(SIZE(particle_set)) :: at_thread
153 : REAL(KIND=dp), DIMENSION(nexp_max) :: alpha_ppl
154 17367 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: cval_lpot, h1_1block, h1_2block, &
155 17367 : h1_3block, h_block, p_block, rpgfa, &
156 17367 : rpgfb, sphi_a, sphi_b, zeta, zetb
157 17367 : REAL(KIND=dp), DIMENSION(:), POINTER :: a_local, alpha_lpot, c_local, cexp_ppl, &
158 17367 : set_radius_a, set_radius_b
159 : REAL(KIND=dp), DIMENSION(4, nexp_max) :: cval_ppl
160 34734 : 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 17367 : !$ ALLOCATABLE, DIMENSION(:) :: locks
165 : !$ INTEGER :: lock_num, hash, hash1, hash2
166 : !$ INTEGER(KIND=int_8) :: iatom8
167 : !$ INTEGER, PARAMETER :: nlock = 501
168 :
169 17367 : do_dR = PRESENT(deltaR)
170 17367 : doat = PRESENT(atcore)
171 : MARK_USED(int_8)
172 :
173 : ! Use internal integral routine for local ECP terms or use libgrrp
174 17367 : libgrpp_local = .FALSE.
175 :
176 34734 : IF (calculate_forces) THEN
177 7139 : CALL timeset(routineN//"_forces", handle)
178 : ELSE
179 10228 : CALL timeset(routineN, handle)
180 : END IF
181 :
182 17367 : nkind = SIZE(atomic_kind_set)
183 17367 : natom = SIZE(particle_set)
184 :
185 17367 : dokp = (nimages > 1)
186 :
187 17367 : IF (dokp) THEN
188 234 : CPASSERT(PRESENT(cell_to_index) .AND. ASSOCIATED(cell_to_index))
189 : END IF
190 :
191 17367 : IF (calculate_forces .OR. doat) THEN
192 7201 : IF (SIZE(matrix_p, 1) == 2) THEN
193 2414 : DO img = 1, nimages
194 : CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
195 1490 : 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 2414 : alpha_scalar=-2.0_dp, beta_scalar=1.0_dp)
198 : END DO
199 : END IF
200 : END IF
201 276647 : force_thread = 0.0_dp
202 82187 : at_thread = 0.0_dp
203 :
204 17367 : 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 17367 : basis_type=basis_type)
209 :
210 17367 : maxl = MAX(maxlgto, maxlppl)
211 17367 : CALL init_orbital_pointers(2*maxl + 2*nder + 1)
212 :
213 17367 : ldsab = MAX(maxco, ncoset(maxlppl), maxsgf, maxlppl)
214 17367 : ldai = ncoset(maxl + nder + 1)
215 :
216 82922 : ALLOCATE (basis_set_list(nkind))
217 48188 : DO ikind = 1, nkind
218 30821 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set_a, basis_type=basis_type)
219 48188 : IF (ASSOCIATED(basis_set_a)) THEN
220 30821 : basis_set_list(ikind)%gto_basis_set => basis_set_a
221 : ELSE
222 0 : NULLIFY (basis_set_list(ikind)%gto_basis_set)
223 : END IF
224 : END DO
225 :
226 17367 : pv_thread = 0.0_dp
227 :
228 : nthread = 1
229 17367 : !$ nthread = omp_get_max_threads()
230 :
231 : ! iterator for basis/potential list
232 17367 : 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 : !$OMP ldai, hash, hash1, hash2, iatom8) &
255 17367 : !$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 17367 : CALL neighbor_list_iterator_release(ap_iterator)
727 :
728 17367 : DEALLOCATE (basis_set_list)
729 :
730 17367 : 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 7201 : IF (SIZE(matrix_p, 1) == 2) THEN
734 2414 : DO img = 1, nimages
735 : CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
736 1490 : 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 2414 : alpha_scalar=-1.0_dp, beta_scalar=1.0_dp)
739 : END DO
740 : END IF
741 : END IF
742 :
743 17367 : IF (calculate_forces) THEN
744 7139 : CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
745 : !$OMP DO
746 : DO iatom = 1, natom
747 25333 : atom_a = atom_of_kind(iatom)
748 25333 : ikind = kind_of(iatom)
749 101332 : force(ikind)%gth_ppl(:, atom_a) = force(ikind)%gth_ppl(:, atom_a) + force_thread(:, iatom)
750 : END DO
751 : !$OMP END DO
752 7139 : DEALLOCATE (atom_of_kind, kind_of)
753 : END IF
754 17367 : IF (doat) THEN
755 280 : atcore(1:natom) = atcore(1:natom) + at_thread(1:natom)
756 : END IF
757 :
758 17367 : IF (calculate_forces .AND. use_virial) THEN
759 10634 : virial%pv_ppl = virial%pv_ppl + pv_thread
760 10634 : virial%pv_virial = virial%pv_virial + pv_thread
761 : END IF
762 :
763 17367 : CALL timestop(handle)
764 :
765 52101 : 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 4 : 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 4 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
802 : INTEGER, DIMENSION(1:10) :: nrloc
803 4 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, nct_lpot, npgfa, nsgfa
804 4 : 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 4 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: va, work
809 4 : 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 4 : 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 4 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: bcon, cval_lpot, rpgfa, sphi_a, zeta
818 4 : REAL(KIND=dp), DIMENSION(:), POINTER :: a_local, alpha_lpot, c_local, cexp_ppl, &
819 4 : set_radius_a
820 : REAL(KIND=dp), DIMENSION(4, nexp_max) :: cval_ppl
821 8 : 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 4 : !$ ALLOCATABLE, DIMENSION(:) :: locks
826 : !$ INTEGER :: lock_num, hash
827 : !$ INTEGER, PARAMETER :: nlock = 501
828 :
829 8 : IF (calculate_forces) THEN
830 2 : CALL timeset(routineN//"_forces", handle)
831 : ELSE
832 2 : CALL timeset(routineN, handle)
833 : END IF
834 :
835 4 : nkind = SIZE(atomic_kind_set)
836 4 : natom = SIZE(particle_set)
837 :
838 52 : force_thread = 0.0_dp
839 4 : pv_thread = 0.0_dp
840 4 : CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
841 :
842 20 : ALLOCATE (basis_set_list(nkind))
843 12 : DO ikind = 1, nkind
844 8 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set, basis_type=basis_type)
845 12 : IF (ASSOCIATED(basis_set)) THEN
846 8 : basis_set_list(ikind)%gto_basis_set => basis_set
847 : ELSE
848 0 : NULLIFY (basis_set_list(ikind)%gto_basis_set)
849 : END IF
850 : END DO
851 :
852 4 : 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 4 : !$OMP REDUCTION (+ : pv_thread, force_thread )
865 :
866 : !$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 4 : IF (calculate_forces) THEN
1013 8 : DO iatom = 1, natom
1014 6 : atom_a = atom_of_kind(iatom)
1015 6 : ikind = kind_of(iatom)
1016 6 : force(ikind)%gth_ppl(1, atom_a) = force(ikind)%gth_ppl(1, atom_a) + force_thread(1, iatom)
1017 6 : force(ikind)%gth_ppl(2, atom_a) = force(ikind)%gth_ppl(2, atom_a) + force_thread(2, iatom)
1018 8 : 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 4 : DEALLOCATE (atom_of_kind, kind_of)
1022 :
1023 4 : IF (calculate_forces .AND. use_virial) THEN
1024 0 : virial%pv_ppl = virial%pv_ppl + pv_thread
1025 0 : virial%pv_virial = virial%pv_virial + pv_thread
1026 : END IF
1027 :
1028 4 : DEALLOCATE (basis_set_list)
1029 :
1030 4 : CALL timestop(handle)
1031 :
1032 12 : END SUBROUTINE build_core_ppl_ri
1033 :
1034 : ! **************************************************************************************************
1035 :
1036 : END MODULE core_ppl
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