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 17897 : 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 17897 : 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 17897 : 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 17897 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, &
130 17897 : nct_lpot, npgfa, npgfb, nsgfa, nsgfb
131 17897 : 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 17897 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: work
139 17897 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: hab2_w, ppl_fwork, ppl_work
140 17897 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: hab, pab
141 : REAL(KIND=dp), ALLOCATABLE, &
142 17897 : 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 17897 : DIMENSION(:), POINTER :: ap_iterator
149 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
150 17897 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
151 : TYPE(gth_potential_type), POINTER :: gth_potential
152 35794 : REAL(KIND=dp), DIMENSION(SIZE(particle_set)) :: at_thread
153 : REAL(KIND=dp), DIMENSION(nexp_max) :: alpha_ppl
154 17897 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: cval_lpot, h1_1block, h1_2block, &
155 17897 : h1_3block, h_block, p_block, rpgfa, &
156 17897 : rpgfb, sphi_a, sphi_b, zeta, zetb
157 17897 : REAL(KIND=dp), DIMENSION(:), POINTER :: a_local, alpha_lpot, c_local, cexp_ppl, &
158 17897 : set_radius_a, set_radius_b
159 : REAL(KIND=dp), DIMENSION(4, nexp_max) :: cval_ppl
160 35794 : 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 17897 : !$ ALLOCATABLE, DIMENSION(:) :: locks
165 : !$ INTEGER :: lock_num, hash, hash1, hash2
166 : !$ INTEGER(KIND=int_8) :: iatom8
167 : !$ INTEGER, PARAMETER :: nlock = 501
168 :
169 17897 : do_dR = PRESENT(deltaR)
170 17897 : doat = PRESENT(atcore)
171 17897 : IF ((calculate_forces .OR. doat) .AND. do_dR) THEN
172 0 : CPABORT("core_ppl: incompatible options")
173 : END IF
174 :
175 : MARK_USED(int_8)
176 :
177 : ! Use internal integral routine for local ECP terms or use libgrrp
178 17897 : libgrpp_local = .FALSE.
179 :
180 17897 : IF (calculate_forces) THEN
181 7413 : CALL timeset(routineN//"_forces", handle)
182 : ELSE
183 10484 : CALL timeset(routineN, handle)
184 : END IF
185 :
186 17897 : nkind = SIZE(atomic_kind_set)
187 17897 : natom = SIZE(particle_set)
188 :
189 17897 : dokp = (nimages > 1)
190 :
191 17897 : IF (dokp) THEN
192 238 : CPASSERT(PRESENT(cell_to_index) .AND. ASSOCIATED(cell_to_index))
193 : END IF
194 :
195 17897 : IF (calculate_forces .OR. doat) THEN
196 7475 : IF (SIZE(matrix_p, 1) == 2) THEN
197 2502 : DO img = 1, nimages
198 : CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
199 1552 : alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
200 : CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
201 2502 : alpha_scalar=-2.0_dp, beta_scalar=1.0_dp)
202 : END DO
203 : END IF
204 : END IF
205 283825 : force_thread = 0.0_dp
206 84379 : at_thread = 0.0_dp
207 :
208 17897 : maxder = ncoset(nder)
209 :
210 : CALL get_qs_kind_set(qs_kind_set, maxco=maxco, maxlgto=maxlgto, &
211 : maxsgf=maxsgf, maxnset=maxnset, maxlppl=maxlppl, &
212 17897 : basis_type=basis_type)
213 :
214 17897 : maxl = MAX(maxlgto, maxlppl)
215 17897 : CALL init_orbital_pointers(2*maxl + 2*nder + 1)
216 :
217 17897 : ldsab = MAX(maxco, ncoset(maxlppl), maxsgf, maxlppl)
218 17897 : ldai = ncoset(maxl + nder + 1)
219 :
220 85428 : ALLOCATE (basis_set_list(nkind))
221 49634 : DO ikind = 1, nkind
222 31737 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set_a, basis_type=basis_type)
223 49634 : IF (ASSOCIATED(basis_set_a)) THEN
224 31737 : basis_set_list(ikind)%gto_basis_set => basis_set_a
225 : ELSE
226 0 : NULLIFY (basis_set_list(ikind)%gto_basis_set)
227 : END IF
228 : END DO
229 :
230 17897 : pv_thread = 0.0_dp
231 :
232 : nthread = 1
233 17897 : !$ nthread = omp_get_max_threads()
234 :
235 : ! iterator for basis/potential list
236 17897 : CALL neighbor_list_iterator_create(ap_iterator, sac_ppl, search=.TRUE., nthread=nthread)
237 :
238 : !$OMP PARALLEL &
239 : !$OMP DEFAULT (NONE) &
240 : !$OMP SHARED (ap_iterator, basis_set_list, calculate_forces, use_virial, &
241 : !$OMP matrix_h, matrix_p, atomic_kind_set, qs_kind_set, particle_set, &
242 : !$OMP sab_orb, sac_ppl, nthread, ncoset, nkind, cell_to_index, &
243 : !$OMP ldsab, maxnset, maxder, do_dR, deltaR, doat, libgrpp_local, &
244 : !$OMP maxlgto, nder, maxco, dokp, locks, natom) &
245 : !$OMP PRIVATE (ikind, jkind, iatom, jatom, rab, basis_set_a, basis_set_b, &
246 : !$OMP first_sgfa, la_max, la_min, npgfa, nsgfa, sphi_a, &
247 : !$OMP zeta, first_sgfb, lb_max, lb_min, npgfb, nsetb, rpgfb, set_radius_b, sphi_b, &
248 : !$OMP zetb, dab, irow, icol, h_block, found, iset, ncoa, lock_num, &
249 : !$OMP sgfa, jset, ncob, sgfb, nsgfb, p_block, work, pab, hab, hab2, hab2_w, &
250 : !$OMP atk0, atk1, h1_1block, h1_2block, h1_3block, kkind, nseta, &
251 : !$OMP gth_potential, sgp_potential, alpha, cexp_ppl, lpotextended, &
252 : !$OMP ppl_radius, nexp_lpot, nexp_ppl, alpha_ppl, alpha_lpot, nct_ppl, &
253 : !$OMP nct_lpot, cval_ppl, cval_lpot, rac, dac, rbc, dbc, &
254 : !$OMP set_radius_a, rpgfa, force_a, force_b, ppl_fwork, mepos, &
255 : !$OMP slot, f0, katom, ppl_work, cellind, img, ecp_local, ecp_semi_local, &
256 : !$OMP nloc, nrloc, aloc, bloc, n_local, a_local, c_local, &
257 : !$OMP slmax, npot, nrpot, apot, bpot, only_gaussians, &
258 : !$OMP ldai, hash, hash1, hash2, iatom8) &
259 17897 : !$OMP REDUCTION (+ : pv_thread, force_thread, at_thread )
260 :
261 : !$OMP SINGLE
262 : !$ ALLOCATE (locks(nlock))
263 : !$OMP END SINGLE
264 :
265 : !$OMP DO
266 : !$ DO lock_num = 1, nlock
267 : !$ call omp_init_lock(locks(lock_num))
268 : !$ END DO
269 : !$OMP END DO
270 :
271 : mepos = 0
272 : !$ mepos = omp_get_thread_num()
273 :
274 : ALLOCATE (hab(ldsab, ldsab, maxnset, maxnset), work(ldsab, ldsab*maxder))
275 : ldai = ncoset(2*maxlgto + 2*nder)
276 : ALLOCATE (ppl_work(ldai, ldai, MAX(maxder, 2*maxlgto + 2*nder + 1)))
277 : IF (calculate_forces .OR. doat) THEN
278 : ALLOCATE (pab(maxco, maxco, maxnset, maxnset))
279 : ldai = ncoset(maxlgto)
280 : ALLOCATE (ppl_fwork(ldai, ldai, maxder))
281 : END IF
282 :
283 : !$OMP DO SCHEDULE(GUIDED)
284 : DO slot = 1, sab_orb(1)%nl_size
285 : !SL
286 : IF (do_dR) THEN
287 : ALLOCATE (hab2(ldsab, ldsab, 4, maxnset, maxnset))
288 : ALLOCATE (hab2_w(ldsab, ldsab, 6))
289 : ALLOCATE (ppl_fwork(ldai, ldai, maxder))
290 : END IF
291 :
292 : ikind = sab_orb(1)%nlist_task(slot)%ikind
293 : jkind = sab_orb(1)%nlist_task(slot)%jkind
294 : iatom = sab_orb(1)%nlist_task(slot)%iatom
295 : jatom = sab_orb(1)%nlist_task(slot)%jatom
296 : cellind(:) = sab_orb(1)%nlist_task(slot)%cell(:)
297 : rab(1:3) = sab_orb(1)%nlist_task(slot)%r(1:3)
298 :
299 : basis_set_a => basis_set_list(ikind)%gto_basis_set
300 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
301 : basis_set_b => basis_set_list(jkind)%gto_basis_set
302 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
303 :
304 : !$ iatom8 = INT(iatom - 1, int_8)*INT(natom, int_8) + INT(jatom, int_8)
305 : !$ hash1 = INT(MOD(iatom8, INT(nlock, int_8)) + 1)
306 :
307 : ! basis ikind
308 : first_sgfa => basis_set_a%first_sgf
309 : la_max => basis_set_a%lmax
310 : la_min => basis_set_a%lmin
311 : npgfa => basis_set_a%npgf
312 : nseta = basis_set_a%nset
313 : nsgfa => basis_set_a%nsgf_set
314 : rpgfa => basis_set_a%pgf_radius
315 : set_radius_a => basis_set_a%set_radius
316 : sphi_a => basis_set_a%sphi
317 : zeta => basis_set_a%zet
318 : ! basis jkind
319 : first_sgfb => basis_set_b%first_sgf
320 : lb_max => basis_set_b%lmax
321 : lb_min => basis_set_b%lmin
322 : npgfb => basis_set_b%npgf
323 : nsetb = basis_set_b%nset
324 : nsgfb => basis_set_b%nsgf_set
325 : rpgfb => basis_set_b%pgf_radius
326 : set_radius_b => basis_set_b%set_radius
327 : sphi_b => basis_set_b%sphi
328 : zetb => basis_set_b%zet
329 :
330 : dab = SQRT(SUM(rab*rab))
331 :
332 : IF (dokp) THEN
333 : img = cell_to_index(cellind(1), cellind(2), cellind(3))
334 : ELSE
335 : img = 1
336 : END IF
337 :
338 : ! *** Use the symmetry of the first derivatives ***
339 : IF (iatom == jatom) THEN
340 : f0 = 1.0_dp
341 : ELSE
342 : f0 = 2.0_dp
343 : END IF
344 :
345 : ! *** Create matrix blocks for a new matrix block column ***
346 : IF (iatom <= jatom) THEN
347 : irow = iatom
348 : icol = jatom
349 : ELSE
350 : irow = jatom
351 : icol = iatom
352 : END IF
353 : NULLIFY (h_block)
354 :
355 : IF (do_dR) THEN
356 : NULLIFY (h1_1block, h1_2block, h1_3block)
357 :
358 : CALL dbcsr_get_block_p(matrix=matrix_h(1, img)%matrix, &
359 : row=irow, col=icol, BLOCK=h1_1block, found=found)
360 : CALL dbcsr_get_block_p(matrix=matrix_h(2, img)%matrix, &
361 : row=irow, col=icol, BLOCK=h1_2block, found=found)
362 : CALL dbcsr_get_block_p(matrix=matrix_h(3, img)%matrix, &
363 : row=irow, col=icol, BLOCK=h1_3block, found=found)
364 : END IF
365 :
366 : CALL dbcsr_get_block_p(matrix_h(1, img)%matrix, irow, icol, h_block, found)
367 : CPASSERT(found)
368 : IF (calculate_forces .OR. doat) THEN
369 : NULLIFY (p_block)
370 : CALL dbcsr_get_block_p(matrix_p(1, img)%matrix, irow, icol, p_block, found)
371 : IF (ASSOCIATED(p_block)) THEN
372 : DO iset = 1, nseta
373 : ncoa = npgfa(iset)*ncoset(la_max(iset))
374 : sgfa = first_sgfa(1, iset)
375 : DO jset = 1, nsetb
376 : ncob = npgfb(jset)*ncoset(lb_max(jset))
377 : sgfb = first_sgfb(1, jset)
378 :
379 : ! *** Decontract density matrix block ***
380 : IF (iatom <= jatom) THEN
381 : work(1:ncoa, 1:nsgfb(jset)) = MATMUL(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
382 : p_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1))
383 : ELSE
384 : work(1:ncoa, 1:nsgfb(jset)) = MATMUL(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
385 : TRANSPOSE(p_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1)))
386 : END IF
387 :
388 : pab(1:ncoa, 1:ncob, iset, jset) = MATMUL(work(1:ncoa, 1:nsgfb(jset)), &
389 : TRANSPOSE(sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1)))
390 : END DO
391 : END DO
392 : END IF
393 : END IF
394 :
395 : hab = 0._dp
396 : IF (do_dr) hab2 = 0._dp
397 :
398 : ! loop over all kinds for pseudopotential atoms
399 : DO kkind = 1, nkind
400 :
401 : CALL get_qs_kind(qs_kind_set(kkind), gth_potential=gth_potential, &
402 : sgp_potential=sgp_potential)
403 : ecp_semi_local = .FALSE.
404 : only_gaussians = .TRUE.
405 : IF (ASSOCIATED(gth_potential)) THEN
406 : CALL get_potential(potential=gth_potential, &
407 : alpha_ppl=alpha, cexp_ppl=cexp_ppl, &
408 : lpot_present=lpotextended, ppl_radius=ppl_radius)
409 : nexp_ppl = 1
410 : alpha_ppl(1) = alpha
411 : nct_ppl(1) = SIZE(cexp_ppl)
412 : cval_ppl(1:nct_ppl(1), 1) = cexp_ppl(1:nct_ppl(1))
413 : IF (lpotextended) THEN
414 : CALL get_potential(potential=gth_potential, &
415 : nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, &
416 : cval_lpot=cval_lpot)
417 : CPASSERT(nexp_lpot < nexp_max)
418 : nexp_ppl = nexp_lpot + 1
419 : alpha_ppl(2:nexp_lpot + 1) = alpha_lpot(1:nexp_lpot)
420 : nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
421 : DO i = 1, nexp_lpot
422 : cval_ppl(1:nct_lpot(i), i + 1) = cval_lpot(1:nct_lpot(i), i)
423 : END DO
424 : END IF
425 : ELSE IF (ASSOCIATED(sgp_potential)) THEN
426 : CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local, &
427 : ppl_radius=ppl_radius)
428 : IF (ecp_local) THEN
429 : CALL get_potential(potential=sgp_potential, nloc=nloc, nrloc=nrloc, aloc=aloc, bloc=bloc)
430 : nexp_ppl = nloc
431 : CPASSERT(nexp_ppl <= nexp_max)
432 : nct_ppl(1:nloc) = nrloc(1:nloc)
433 : alpha_ppl(1:nloc) = bloc(1:nloc)
434 : cval_ppl(1, 1:nloc) = aloc(1:nloc)
435 : only_gaussians = .FALSE.
436 : ELSE
437 : CALL get_potential(potential=sgp_potential, n_local=n_local, a_local=a_local, c_local=c_local)
438 : nexp_ppl = n_local
439 : CPASSERT(nexp_ppl <= nexp_max)
440 : nct_ppl(1:n_local) = 1
441 : alpha_ppl(1:n_local) = a_local(1:n_local)
442 : cval_ppl(1, 1:n_local) = c_local(1:n_local)
443 : END IF
444 : IF (ecp_semi_local) THEN
445 : CALL get_potential(potential=sgp_potential, sl_lmax=slmax, &
446 : npot=npot, nrpot=nrpot, apot=apot, bpot=bpot)
447 : ELSEIF (ecp_local) THEN
448 : IF (SUM(ABS(aloc(1:nloc))) < 1.0e-12_dp) CYCLE
449 : END IF
450 : ELSE
451 : CYCLE
452 : END IF
453 :
454 : CALL nl_set_sub_iterator(ap_iterator, ikind, kkind, iatom, mepos=mepos)
455 :
456 : DO WHILE (nl_sub_iterate(ap_iterator, mepos=mepos) == 0)
457 :
458 : CALL get_iterator_info(ap_iterator, mepos=mepos, jatom=katom, r=rac)
459 :
460 : dac = SQRT(SUM(rac*rac))
461 : rbc(:) = rac(:) - rab(:)
462 : dbc = SQRT(SUM(rbc*rbc))
463 : IF ((MAXVAL(set_radius_a(:)) + ppl_radius < dac) .OR. &
464 : (MAXVAL(set_radius_b(:)) + ppl_radius < dbc)) THEN
465 : CYCLE
466 : END IF
467 :
468 : DO iset = 1, nseta
469 : IF (set_radius_a(iset) + ppl_radius < dac) CYCLE
470 : ncoa = npgfa(iset)*ncoset(la_max(iset))
471 : sgfa = first_sgfa(1, iset)
472 : DO jset = 1, nsetb
473 : IF (set_radius_b(jset) + ppl_radius < dbc) CYCLE
474 : ncob = npgfb(jset)*ncoset(lb_max(jset))
475 : sgfb = first_sgfb(1, jset)
476 : IF (set_radius_a(iset) + set_radius_b(jset) < dab) CYCLE
477 : ! *** Calculate the GTH pseudo potential forces ***
478 : IF (doat) THEN
479 : atk0 = f0*SUM(hab(1:ncoa, 1:ncob, iset, jset)* &
480 : pab(1:ncoa, 1:ncob, iset, jset))
481 : END IF
482 : IF (calculate_forces) THEN
483 :
484 : force_a(:) = 0.0_dp
485 : force_b(:) = 0.0_dp
486 :
487 : IF (only_gaussians) THEN
488 : CALL ppl_integral( &
489 : la_max(iset), la_min(iset), npgfa(iset), &
490 : rpgfa(:, iset), zeta(:, iset), &
491 : lb_max(jset), lb_min(jset), npgfb(jset), &
492 : rpgfb(:, jset), zetb(:, jset), &
493 : nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
494 : rab, dab, rac, dac, rbc, dbc, &
495 : hab(:, :, iset, jset), ppl_work, pab(:, :, iset, jset), &
496 : force_a, force_b, ppl_fwork)
497 : ELSEIF (libgrpp_local) THEN
498 : !$OMP CRITICAL(type1)
499 : CALL libgrpp_local_forces_ref(la_max(iset), la_min(iset), npgfa(iset), &
500 : rpgfa(:, iset), zeta(:, iset), &
501 : lb_max(jset), lb_min(jset), npgfb(jset), &
502 : rpgfb(:, jset), zetb(:, jset), &
503 : nexp_ppl, alpha_ppl, cval_ppl(1, :), nct_ppl, &
504 : ppl_radius, rab, dab, rac, dac, dbc, &
505 : hab(:, :, iset, jset), pab(:, :, iset, jset), &
506 : force_a, force_b)
507 : !$OMP END CRITICAL(type1)
508 : ELSE
509 : CALL ecploc_integral( &
510 : la_max(iset), la_min(iset), npgfa(iset), &
511 : rpgfa(:, iset), zeta(:, iset), &
512 : lb_max(jset), lb_min(jset), npgfb(jset), &
513 : rpgfb(:, jset), zetb(:, jset), &
514 : nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
515 : rab, dab, rac, dac, rbc, dbc, &
516 : hab(:, :, iset, jset), ppl_work, pab(:, :, iset, jset), &
517 : force_a, force_b, ppl_fwork)
518 : END IF
519 :
520 : IF (ecp_semi_local) THEN
521 :
522 : !$OMP CRITICAL(type2)
523 : CALL libgrpp_semilocal_forces_ref(la_max(iset), la_min(iset), npgfa(iset), &
524 : rpgfa(:, iset), zeta(:, iset), &
525 : lb_max(jset), lb_min(jset), npgfb(jset), &
526 : rpgfb(:, jset), zetb(:, jset), &
527 : slmax, npot, bpot, apot, nrpot, &
528 : ppl_radius, rab, dab, rac, dac, dbc, &
529 : hab(:, :, iset, jset), pab(:, :, iset, jset), &
530 : force_a, force_b)
531 : !$OMP END CRITICAL(type2)
532 : END IF
533 : ! *** The derivatives w.r.t. atomic center c are ***
534 : ! *** calculated using the translational invariance ***
535 : ! *** of the first derivatives ***
536 :
537 : force_thread(1, iatom) = force_thread(1, iatom) + f0*force_a(1)
538 : force_thread(2, iatom) = force_thread(2, iatom) + f0*force_a(2)
539 : force_thread(3, iatom) = force_thread(3, iatom) + f0*force_a(3)
540 : force_thread(1, katom) = force_thread(1, katom) - f0*force_a(1)
541 : force_thread(2, katom) = force_thread(2, katom) - f0*force_a(2)
542 : force_thread(3, katom) = force_thread(3, katom) - f0*force_a(3)
543 :
544 : force_thread(1, jatom) = force_thread(1, jatom) + f0*force_b(1)
545 : force_thread(2, jatom) = force_thread(2, jatom) + f0*force_b(2)
546 : force_thread(3, jatom) = force_thread(3, jatom) + f0*force_b(3)
547 : force_thread(1, katom) = force_thread(1, katom) - f0*force_b(1)
548 : force_thread(2, katom) = force_thread(2, katom) - f0*force_b(2)
549 : force_thread(3, katom) = force_thread(3, katom) - f0*force_b(3)
550 :
551 : IF (use_virial) THEN
552 : CALL virial_pair_force(pv_thread, f0, force_a, rac)
553 : CALL virial_pair_force(pv_thread, f0, force_b, rbc)
554 : END IF
555 : ELSEIF (do_dR) THEN
556 : hab2_w = 0._dp
557 : CALL ppl_integral( &
558 : la_max(iset), la_min(iset), npgfa(iset), &
559 : rpgfa(:, iset), zeta(:, iset), &
560 : lb_max(jset), lb_min(jset), npgfb(jset), &
561 : rpgfb(:, jset), zetb(:, jset), &
562 : nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
563 : rab, dab, rac, dac, rbc, dbc, &
564 : vab=hab(:, :, iset, jset), s=ppl_work, &
565 : hab2=hab2(:, :, :, iset, jset), hab2_work=hab2_w, fs=ppl_fwork, &
566 : deltaR=deltaR, iatom=iatom, jatom=jatom, katom=katom)
567 : IF (ecp_semi_local) THEN
568 : ! semi local ECP part
569 : CPABORT("Option not implemented")
570 : END IF
571 : ELSE
572 : IF (only_gaussians) THEN
573 : !If the local part of the pseudo-potential only has Gaussian functions
574 : !we can use CP2K native code, that can run without libgrpp installation
575 : CALL ppl_integral( &
576 : la_max(iset), la_min(iset), npgfa(iset), &
577 : rpgfa(:, iset), zeta(:, iset), &
578 : lb_max(jset), lb_min(jset), npgfb(jset), &
579 : rpgfb(:, jset), zetb(:, jset), &
580 : nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
581 : rab, dab, rac, dac, rbc, dbc, hab(:, :, iset, jset), ppl_work)
582 :
583 : ELSEIF (libgrpp_local) THEN
584 : !If the local part of the potential is more complex, we need libgrpp
585 : !$OMP CRITICAL(type1)
586 : CALL libgrpp_local_integrals(la_max(iset), la_min(iset), npgfa(iset), &
587 : rpgfa(:, iset), zeta(:, iset), &
588 : lb_max(jset), lb_min(jset), npgfb(jset), &
589 : rpgfb(:, jset), zetb(:, jset), &
590 : nexp_ppl, alpha_ppl, cval_ppl(1, :), nct_ppl, &
591 : ppl_radius, rab, dab, rac, dac, dbc, &
592 : hab(:, :, iset, jset))
593 : !$OMP END CRITICAL(type1)
594 : ELSE
595 : CALL ecploc_integral( &
596 : la_max(iset), la_min(iset), npgfa(iset), &
597 : rpgfa(:, iset), zeta(:, iset), &
598 : lb_max(jset), lb_min(jset), npgfb(jset), &
599 : rpgfb(:, jset), zetb(:, jset), &
600 : nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
601 : rab, dab, rac, dac, rbc, dbc, hab(:, :, iset, jset), ppl_work)
602 : END IF
603 :
604 : IF (ecp_semi_local) THEN
605 : ! semi local ECP part
606 : !$OMP CRITICAL(type2)
607 : CALL libgrpp_semilocal_integrals(la_max(iset), la_min(iset), npgfa(iset), &
608 : rpgfa(:, iset), zeta(:, iset), &
609 : lb_max(jset), lb_min(jset), npgfb(jset), &
610 : rpgfb(:, jset), zetb(:, jset), &
611 : slmax, npot, bpot, apot, nrpot, &
612 : ppl_radius, rab, dab, rac, dac, dbc, &
613 : hab(:, :, iset, jset))
614 : !$OMP END CRITICAL(type2)
615 : END IF
616 : END IF
617 : ! calculate atomic contributions
618 : IF (doat) THEN
619 : atk1 = f0*SUM(hab(1:ncoa, 1:ncob, iset, jset)* &
620 : pab(1:ncoa, 1:ncob, iset, jset))
621 : at_thread(katom) = at_thread(katom) + (atk1 - atk0)
622 : END IF
623 : END DO
624 : END DO
625 : END DO
626 : END DO
627 :
628 : ! *** Contract PPL integrals
629 : IF (.NOT. do_dR) THEN
630 : DO iset = 1, nseta
631 : ncoa = npgfa(iset)*ncoset(la_max(iset))
632 : sgfa = first_sgfa(1, iset)
633 : DO jset = 1, nsetb
634 : ncob = npgfb(jset)*ncoset(lb_max(jset))
635 : sgfb = first_sgfb(1, jset)
636 :
637 : !$ hash2 = MOD((iset - 1)*nsetb + jset, nlock) + 1
638 : !$ hash = MOD(hash1 + hash2, nlock) + 1
639 :
640 : work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab(1:ncoa, 1:ncob, iset, jset), &
641 : sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
642 : !$ CALL omp_set_lock(locks(hash))
643 : IF (iatom <= jatom) THEN
644 : h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
645 : h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
646 : MATMUL(TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
647 : ELSE
648 : h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
649 : h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
650 : MATMUL(TRANSPOSE(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
651 : END IF
652 : !$ CALL omp_unset_lock(locks(hash))
653 :
654 : END DO
655 : END DO
656 : ELSE ! do_dr == .true.
657 : DO iset = 1, nseta
658 : ncoa = npgfa(iset)*ncoset(la_max(iset))
659 : sgfa = first_sgfa(1, iset)
660 : DO jset = 1, nsetb
661 : ncob = npgfb(jset)*ncoset(lb_max(jset))
662 : sgfb = first_sgfb(1, jset)
663 : work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab2(1:ncoa, 1:ncob, 1, iset, jset), &
664 : sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
665 :
666 : !$OMP CRITICAL(h1_1block_critical)
667 : IF (iatom <= jatom) THEN
668 : h1_1block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
669 : h1_1block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
670 : MATMUL(TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
671 :
672 : ELSE
673 : h1_1block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
674 : h1_1block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
675 : MATMUL(TRANSPOSE(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
676 : END IF
677 : !$OMP END CRITICAL(h1_1block_critical)
678 : work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab2(1:ncoa, 1:ncob, 2, iset, jset), &
679 : sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
680 :
681 : !$OMP CRITICAL(h1_2block_critical)
682 : IF (iatom <= jatom) THEN
683 : h1_2block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
684 : h1_2block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
685 : MATMUL(TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
686 :
687 : ELSE
688 : h1_2block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
689 : h1_2block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
690 : MATMUL(TRANSPOSE(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
691 : END IF
692 : !$OMP END CRITICAL(h1_2block_critical)
693 : work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab2(1:ncoa, 1:ncob, 3, iset, jset), &
694 : sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
695 : !$OMP CRITICAL(h1_3block_critical)
696 : IF (iatom <= jatom) THEN
697 : h1_3block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
698 : h1_3block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
699 : MATMUL(TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
700 :
701 : ELSE
702 : h1_3block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
703 : h1_3block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
704 : MATMUL(TRANSPOSE(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
705 : END IF
706 : !$OMP END CRITICAL(h1_3block_critical)
707 : END DO
708 : END DO
709 : END IF
710 : IF (do_dR) DEALLOCATE (hab2, ppl_fwork, hab2_w)
711 : END DO ! slot
712 :
713 : DEALLOCATE (hab, work, ppl_work)
714 : IF (calculate_forces .OR. doat) THEN
715 : DEALLOCATE (pab, ppl_fwork)
716 : END IF
717 :
718 : !$OMP DO
719 : !$ DO lock_num = 1, nlock
720 : !$ call omp_destroy_lock(locks(lock_num))
721 : !$ END DO
722 : !$OMP END DO
723 :
724 : !$OMP SINGLE
725 : !$ DEALLOCATE (locks)
726 : !$OMP END SINGLE NOWAIT
727 :
728 : !$OMP END PARALLEL
729 :
730 17897 : CALL neighbor_list_iterator_release(ap_iterator)
731 :
732 17897 : DEALLOCATE (basis_set_list)
733 :
734 17897 : IF (calculate_forces .OR. doat) THEN
735 : ! *** If LSD, then recover alpha density and beta density ***
736 : ! *** from the total density (1) and the spin density (2) ***
737 7475 : IF (SIZE(matrix_p, 1) == 2) THEN
738 2502 : DO img = 1, nimages
739 : CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
740 1552 : alpha_scalar=0.5_dp, beta_scalar=0.5_dp)
741 : CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
742 2502 : alpha_scalar=-1.0_dp, beta_scalar=1.0_dp)
743 : END DO
744 : END IF
745 : END IF
746 :
747 17897 : IF (calculate_forces) THEN
748 7413 : CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
749 : !$OMP DO
750 : DO iatom = 1, natom
751 26161 : atom_a = atom_of_kind(iatom)
752 26161 : ikind = kind_of(iatom)
753 104644 : force(ikind)%gth_ppl(:, atom_a) = force(ikind)%gth_ppl(:, atom_a) + force_thread(:, iatom)
754 : END DO
755 : !$OMP END DO
756 7413 : DEALLOCATE (atom_of_kind, kind_of)
757 : END IF
758 17897 : IF (doat) THEN
759 280 : atcore(1:natom) = atcore(1:natom) + at_thread(1:natom)
760 : END IF
761 :
762 17897 : IF (calculate_forces .AND. use_virial) THEN
763 10920 : virial%pv_ppl = virial%pv_ppl + pv_thread
764 10920 : virial%pv_virial = virial%pv_virial + pv_thread
765 : END IF
766 :
767 17897 : CALL timestop(handle)
768 :
769 53691 : END SUBROUTINE build_core_ppl
770 :
771 : ! **************************************************************************************************
772 : !> \brief ...
773 : !> \param lri_ppl_coef ...
774 : !> \param force ...
775 : !> \param virial ...
776 : !> \param calculate_forces ...
777 : !> \param use_virial ...
778 : !> \param qs_kind_set ...
779 : !> \param atomic_kind_set ...
780 : !> \param particle_set ...
781 : !> \param sac_ppl ...
782 : !> \param basis_type ...
783 : ! **************************************************************************************************
784 4 : SUBROUTINE build_core_ppl_ri(lri_ppl_coef, force, virial, calculate_forces, use_virial, &
785 : qs_kind_set, atomic_kind_set, particle_set, sac_ppl, &
786 : basis_type)
787 :
788 : TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_ppl_coef
789 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
790 : TYPE(virial_type), POINTER :: virial
791 : LOGICAL, INTENT(IN) :: calculate_forces
792 : LOGICAL :: use_virial
793 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
794 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
795 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
796 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
797 : POINTER :: sac_ppl
798 : CHARACTER(LEN=*), INTENT(IN) :: basis_type
799 :
800 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_core_ppl_ri'
801 : INTEGER, PARAMETER :: nexp_max = 30
802 :
803 : INTEGER :: atom_a, handle, i, iatom, ikind, iset, katom, kkind, maxco, maxsgf, n_local, &
804 : natom, ncoa, nexp_lpot, nexp_ppl, nfun, nkind, nloc, nseta, sgfa, sgfb, slot
805 4 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
806 : INTEGER, DIMENSION(1:10) :: nrloc
807 4 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, nct_lpot, npgfa, nsgfa
808 4 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
809 : INTEGER, DIMENSION(nexp_max) :: nct_ppl
810 : LOGICAL :: ecp_local, ecp_semi_local, lpotextended
811 : REAL(KIND=dp) :: alpha, dac, ppl_radius
812 4 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: va, work
813 4 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: dva, dvas
814 : REAL(KIND=dp), DIMENSION(1:10) :: aloc, bloc
815 : REAL(KIND=dp), DIMENSION(3) :: force_a, rac
816 : REAL(KIND=dp), DIMENSION(3, 3) :: pv_thread
817 : TYPE(gto_basis_set_type), POINTER :: basis_set
818 4 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
819 : TYPE(gth_potential_type), POINTER :: gth_potential
820 : REAL(KIND=dp), DIMENSION(nexp_max) :: alpha_ppl
821 4 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: bcon, cval_lpot, rpgfa, sphi_a, zeta
822 4 : REAL(KIND=dp), DIMENSION(:), POINTER :: a_local, alpha_lpot, c_local, cexp_ppl, &
823 4 : set_radius_a
824 : REAL(KIND=dp), DIMENSION(4, nexp_max) :: cval_ppl
825 8 : REAL(KIND=dp), DIMENSION(3, SIZE(particle_set)) :: force_thread
826 : TYPE(sgp_potential_type), POINTER :: sgp_potential
827 :
828 : !$ INTEGER(kind=omp_lock_kind), &
829 4 : !$ ALLOCATABLE, DIMENSION(:) :: locks
830 : !$ INTEGER :: lock_num, hash
831 : !$ INTEGER, PARAMETER :: nlock = 501
832 :
833 8 : IF (calculate_forces) THEN
834 2 : CALL timeset(routineN//"_forces", handle)
835 : ELSE
836 2 : CALL timeset(routineN, handle)
837 : END IF
838 :
839 4 : nkind = SIZE(atomic_kind_set)
840 4 : natom = SIZE(particle_set)
841 :
842 52 : force_thread = 0.0_dp
843 4 : pv_thread = 0.0_dp
844 4 : CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
845 :
846 20 : ALLOCATE (basis_set_list(nkind))
847 12 : DO ikind = 1, nkind
848 8 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set, basis_type=basis_type)
849 12 : IF (ASSOCIATED(basis_set)) THEN
850 8 : basis_set_list(ikind)%gto_basis_set => basis_set
851 : ELSE
852 0 : NULLIFY (basis_set_list(ikind)%gto_basis_set)
853 : END IF
854 : END DO
855 :
856 4 : CALL get_qs_kind_set(qs_kind_set, maxco=maxco, maxsgf=maxsgf, basis_type=basis_type)
857 :
858 : !$OMP PARALLEL &
859 : !$OMP DEFAULT (NONE) &
860 : !$OMP SHARED (maxco,maxsgf,basis_set_list,calculate_forces,lri_ppl_coef,qs_kind_set,&
861 : !$OMP locks,natom,use_virial,virial,ncoset,atom_of_kind,sac_ppl) &
862 : !$OMP PRIVATE (ikind,kkind,iatom,katom,atom_a,rac,va,dva,dvas,basis_set,slot,&
863 : !$OMP first_sgfa,la_max,la_min,npgfa,nseta,nsgfa,rpgfa,set_radius_a,lock_num,&
864 : !$OMP sphi_a,zeta,gth_potential,sgp_potential,alpha,cexp_ppl,lpotextended,ppl_radius,&
865 : !$OMP nexp_ppl,alpha_ppl,nct_ppl,cval_ppl,nloc,n_local,nrloc,a_local,aloc,bloc,c_local,nfun,work,&
866 : !$OMP hash,dac,force_a,iset,sgfa,sgfb,ncoa,bcon,cval_lpot,nct_lpot,alpha_lpot,nexp_lpot,&
867 : !$OMP ecp_local,ecp_semi_local) &
868 4 : !$OMP REDUCTION (+ : pv_thread, force_thread )
869 :
870 : !$OMP SINGLE
871 : !$ ALLOCATE (locks(nlock))
872 : !$OMP END SINGLE
873 :
874 : !$OMP DO
875 : !$ DO lock_num = 1, nlock
876 : !$ call omp_init_lock(locks(lock_num))
877 : !$ END DO
878 : !$OMP END DO
879 :
880 : ALLOCATE (va(maxco), work(maxsgf))
881 : IF (calculate_forces) THEN
882 : ALLOCATE (dva(maxco, 3), dvas(maxco, 3))
883 : END IF
884 :
885 : !$OMP DO SCHEDULE(GUIDED)
886 : DO slot = 1, sac_ppl(1)%nl_size
887 :
888 : ikind = sac_ppl(1)%nlist_task(slot)%ikind
889 : kkind = sac_ppl(1)%nlist_task(slot)%jkind
890 : iatom = sac_ppl(1)%nlist_task(slot)%iatom
891 : katom = sac_ppl(1)%nlist_task(slot)%jatom
892 : rac(1:3) = sac_ppl(1)%nlist_task(slot)%r(1:3)
893 : atom_a = atom_of_kind(iatom)
894 :
895 : basis_set => basis_set_list(ikind)%gto_basis_set
896 : IF (.NOT. ASSOCIATED(basis_set)) CYCLE
897 :
898 : ! basis ikind
899 : first_sgfa => basis_set%first_sgf
900 : la_max => basis_set%lmax
901 : la_min => basis_set%lmin
902 : npgfa => basis_set%npgf
903 : nseta = basis_set%nset
904 : nsgfa => basis_set%nsgf_set
905 : nfun = basis_set%nsgf
906 : rpgfa => basis_set%pgf_radius
907 : set_radius_a => basis_set%set_radius
908 : sphi_a => basis_set%sphi
909 : zeta => basis_set%zet
910 :
911 : CALL get_qs_kind(qs_kind_set(kkind), gth_potential=gth_potential, &
912 : sgp_potential=sgp_potential)
913 : ecp_semi_local = .FALSE.
914 : IF (ASSOCIATED(gth_potential)) THEN
915 : CALL get_potential(potential=gth_potential, &
916 : alpha_ppl=alpha, cexp_ppl=cexp_ppl, &
917 : lpot_present=lpotextended, ppl_radius=ppl_radius)
918 : nexp_ppl = 1
919 : alpha_ppl(1) = alpha
920 : nct_ppl(1) = SIZE(cexp_ppl)
921 : cval_ppl(1:nct_ppl(1), 1) = cexp_ppl(1:nct_ppl(1))
922 : IF (lpotextended) THEN
923 : CALL get_potential(potential=gth_potential, &
924 : nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, cval_lpot=cval_lpot)
925 : CPASSERT(nexp_lpot < nexp_max)
926 : nexp_ppl = nexp_lpot + 1
927 : alpha_ppl(2:nexp_lpot + 1) = alpha_lpot(1:nexp_lpot)
928 : nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
929 : DO i = 1, nexp_lpot
930 : cval_ppl(1:nct_lpot(i), i + 1) = cval_lpot(1:nct_lpot(i), i)
931 : END DO
932 : END IF
933 : ELSE IF (ASSOCIATED(sgp_potential)) THEN
934 : CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local, &
935 : ppl_radius=ppl_radius)
936 : CPASSERT(.NOT. ecp_semi_local)
937 : IF (ecp_local) THEN
938 : CALL get_potential(potential=sgp_potential, nloc=nloc, nrloc=nrloc, aloc=aloc, bloc=bloc)
939 : IF (SUM(ABS(aloc(1:nloc))) < 1.0e-12_dp) CYCLE
940 : nexp_ppl = nloc
941 : CPASSERT(nexp_ppl <= nexp_max)
942 : nct_ppl(1:nloc) = nrloc(1:nloc)
943 : alpha_ppl(1:nloc) = bloc(1:nloc)
944 : cval_ppl(1, 1:nloc) = aloc(1:nloc)
945 : ELSE
946 : CALL get_potential(potential=sgp_potential, n_local=n_local, a_local=a_local, c_local=c_local)
947 : nexp_ppl = n_local
948 : CPASSERT(nexp_ppl <= nexp_max)
949 : nct_ppl(1:n_local) = 1
950 : alpha_ppl(1:n_local) = a_local(1:n_local)
951 : cval_ppl(1, 1:n_local) = c_local(1:n_local)
952 : END IF
953 : ELSE
954 : CYCLE
955 : END IF
956 :
957 : dac = SQRT(SUM(rac*rac))
958 : IF ((MAXVAL(set_radius_a(:)) + ppl_radius < dac)) CYCLE
959 : IF (calculate_forces) force_a = 0.0_dp
960 : work(1:nfun) = 0.0_dp
961 :
962 : DO iset = 1, nseta
963 : IF (set_radius_a(iset) + ppl_radius < dac) CYCLE
964 : ! integrals
965 : IF (calculate_forces) THEN
966 : va = 0.0_dp
967 : dva = 0.0_dp
968 : CALL ppl_integral_ri( &
969 : la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
970 : nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
971 : -rac, dac, va, dva)
972 : ELSE
973 : va = 0.0_dp
974 : CALL ppl_integral_ri( &
975 : la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
976 : nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
977 : -rac, dac, va)
978 : END IF
979 : ! contraction
980 : sgfa = first_sgfa(1, iset)
981 : sgfb = sgfa + nsgfa(iset) - 1
982 : ncoa = npgfa(iset)*ncoset(la_max(iset))
983 : bcon => sphi_a(1:ncoa, sgfa:sgfb)
984 : work(sgfa:sgfb) = MATMUL(TRANSPOSE(bcon), va(1:ncoa))
985 : IF (calculate_forces) THEN
986 : dvas(1:nsgfa(iset), 1:3) = MATMUL(TRANSPOSE(bcon), dva(1:ncoa, 1:3))
987 : force_a(1) = force_a(1) + SUM(lri_ppl_coef(ikind)%acoef(atom_a, sgfa:sgfb)*dvas(1:nsgfa(iset), 1))
988 : force_a(2) = force_a(2) + SUM(lri_ppl_coef(ikind)%acoef(atom_a, sgfa:sgfb)*dvas(1:nsgfa(iset), 2))
989 : force_a(3) = force_a(3) + SUM(lri_ppl_coef(ikind)%acoef(atom_a, sgfa:sgfb)*dvas(1:nsgfa(iset), 3))
990 : END IF
991 : END DO
992 : !$ hash = MOD(iatom, nlock) + 1
993 : !$ CALL omp_set_lock(locks(hash))
994 : lri_ppl_coef(ikind)%v_int(atom_a, 1:nfun) = lri_ppl_coef(ikind)%v_int(atom_a, 1:nfun) + work(1:nfun)
995 : !$ CALL omp_unset_lock(locks(hash))
996 : IF (calculate_forces) THEN
997 : force_thread(1, iatom) = force_thread(1, iatom) + force_a(1)
998 : force_thread(2, iatom) = force_thread(2, iatom) + force_a(2)
999 : force_thread(3, iatom) = force_thread(3, iatom) + force_a(3)
1000 : force_thread(1, katom) = force_thread(1, katom) - force_a(1)
1001 : force_thread(2, katom) = force_thread(2, katom) - force_a(2)
1002 : force_thread(3, katom) = force_thread(3, katom) - force_a(3)
1003 : IF (use_virial) THEN
1004 : CALL virial_pair_force(pv_thread, 1.0_dp, force_a, rac)
1005 : END IF
1006 : END IF
1007 : END DO
1008 :
1009 : DEALLOCATE (va, work)
1010 : IF (calculate_forces) THEN
1011 : DEALLOCATE (dva, dvas)
1012 : END IF
1013 :
1014 : !$OMP END PARALLEL
1015 :
1016 4 : IF (calculate_forces) THEN
1017 8 : DO iatom = 1, natom
1018 6 : atom_a = atom_of_kind(iatom)
1019 6 : ikind = kind_of(iatom)
1020 6 : force(ikind)%gth_ppl(1, atom_a) = force(ikind)%gth_ppl(1, atom_a) + force_thread(1, iatom)
1021 6 : force(ikind)%gth_ppl(2, atom_a) = force(ikind)%gth_ppl(2, atom_a) + force_thread(2, iatom)
1022 8 : force(ikind)%gth_ppl(3, atom_a) = force(ikind)%gth_ppl(3, atom_a) + force_thread(3, iatom)
1023 : END DO
1024 : END IF
1025 4 : DEALLOCATE (atom_of_kind, kind_of)
1026 :
1027 4 : IF (calculate_forces .AND. use_virial) THEN
1028 0 : virial%pv_ppl = virial%pv_ppl + pv_thread
1029 0 : virial%pv_virial = virial%pv_virial + pv_thread
1030 : END IF
1031 :
1032 4 : DEALLOCATE (basis_set_list)
1033 :
1034 4 : CALL timestop(handle)
1035 :
1036 12 : END SUBROUTINE build_core_ppl_ri
1037 :
1038 : ! **************************************************************************************************
1039 :
1040 : END MODULE core_ppl
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