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core_ae.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7! **************************************************************************************************
8!> \brief Calculation of the nuclear attraction contribution to the core Hamiltonian
9!> <a|erfc|b> :we only calculate the non-screened part
10!> \par History
11!> - core_ppnl refactored from qs_core_hamiltonian [Joost VandeVondele, 2008-11-01]
12!> - adapted for nuclear attraction [jhu, 2009-02-24]
13! **************************************************************************************************
14MODULE core_ae
15 USE ai_verfc, ONLY: verfc
16 USE ao_util, ONLY: exp_radius
17 USE atomic_kind_types, ONLY: atomic_kind_type,&
18 get_atomic_kind_set
19 USE basis_set_types, ONLY: gto_basis_set_p_type,&
20 gto_basis_set_type
21 USE cp_dbcsr_api, ONLY: dbcsr_add,&
22 dbcsr_get_block_p,&
23 dbcsr_p_type
24 USE external_potential_types, ONLY: all_potential_type,&
25 get_potential,&
26 sgp_potential_type
27 USE kinds, ONLY: dp,&
28 int_8
29 USE orbital_pointers, ONLY: coset,&
30 indco,&
31 init_orbital_pointers,&
32 ncoset
33 USE particle_types, ONLY: particle_type
34 USE qs_force_types, ONLY: qs_force_type
35 USE qs_kind_types, ONLY: get_qs_kind,&
36 get_qs_kind_set,&
37 qs_kind_type
38 USE qs_neighbor_list_types, ONLY: get_iterator_info,&
39 neighbor_list_iterator_create,&
40 neighbor_list_iterator_p_type,&
41 neighbor_list_iterator_release,&
42 neighbor_list_set_p_type,&
43 nl_set_sub_iterator,&
44 nl_sub_iterate
45 USE virial_methods, ONLY: virial_pair_force
46 USE virial_types, ONLY: virial_type
47
48!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
49!$ USE OMP_LIB, ONLY: omp_lock_kind, &
50!$ omp_init_lock, omp_set_lock, &
51!$ omp_unset_lock, omp_destroy_lock
52
53#include "./base/base_uses.f90"
54
55 IMPLICIT NONE
56
57 PRIVATE
58
59 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'core_ae'
60
61 PUBLIC :: build_core_ae, build_erfc, verfc_force
62
63CONTAINS
64
65! **************************************************************************************************
66!> \brief ...
67!> \param matrix_h ...
68!> \param matrix_p ...
69!> \param force ...
70!> \param virial ...
71!> \param calculate_forces ...
72!> \param use_virial ...
73!> \param nder ...
74!> \param qs_kind_set ...
75!> \param atomic_kind_set ...
76!> \param particle_set ...
77!> \param sab_orb ...
78!> \param sac_ae ...
79!> \param nimages ...
80!> \param cell_to_index ...
81!> \param basis_type ...
82!> \param atcore ...
83! **************************************************************************************************
84 SUBROUTINE build_core_ae(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, &
85 qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ae, &
86 nimages, cell_to_index, basis_type, atcore)
87
88 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p
89 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
90 TYPE(virial_type), POINTER :: virial
91 LOGICAL, INTENT(IN) :: calculate_forces
92 LOGICAL :: use_virial
93 INTEGER :: nder
94 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
95 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
96 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
97 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
98 POINTER :: sab_orb, sac_ae
99 INTEGER, INTENT(IN) :: nimages
100 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
101 CHARACTER(LEN=*), INTENT(IN) :: basis_type
102 REAL(kind=dp), DIMENSION(:), INTENT(INOUT), &
103 OPTIONAL :: atcore
104
105 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_core_ae'
106
107 INTEGER :: atom_a, handle, iatom, icol, ikind, img, irow, iset, jatom, jkind, jset, katom, &
108 kkind, ldai, ldsab, maxco, maxl, maxnset, maxsgf, mepos, na_plus, natom, nb_plus, ncoa, &
109 ncob, nij, nkind, nseta, nsetb, nthread, sgfa, sgfb, slot
110 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
111 INTEGER, DIMENSION(3) :: cellind
112 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
113 npgfb, nsgfa, nsgfb
114 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
115 LOGICAL :: doat, dokp, found
116 LOGICAL, ALLOCATABLE, DIMENSION(:) :: active_set_pair, has_core_potential
117 REAL(kind=dp) :: alpha_c, atk0, atk1, core_charge, core_radius, dab, dac, dbc, f0, rab2, &
118 rac2, rbc2, set_radius_a_max, set_radius_b_max, zeta_c
119 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: alpha_core_kind, core_charge_kind, &
120 core_radius_kind, ff, zeta_core_kind
121 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: habd, work
122 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: hab, pab, verf, vnuc
123 REAL(kind=dp), DIMENSION(3) :: force_a, force_b, rab, rac, rbc
124 REAL(kind=dp), DIMENSION(3, 3) :: pv_thread
125 TYPE(neighbor_list_iterator_p_type), &
126 DIMENSION(:), POINTER :: ap_iterator
127 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
128 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
129 TYPE(all_potential_type), POINTER :: all_potential
130 REAL(kind=dp), DIMENSION(SIZE(particle_set)) :: at_thread
131 REAL(kind=dp), DIMENSION(:, :), POINTER :: h_block, p_block, rpgfa, rpgfb, sphi_a, &
132 sphi_b, zeta, zetb
133 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
134 REAL(kind=dp), DIMENSION(3, SIZE(particle_set)) :: force_thread
135 TYPE(sgp_potential_type), POINTER :: sgp_potential
136
137!$ INTEGER(kind=omp_lock_kind), &
138!$ ALLOCATABLE, DIMENSION(:) :: locks
139!$ INTEGER :: lock_num, hash, hash1, hash2
140!$ INTEGER(KIND=int_8) :: iatom8
141!$ INTEGER, PARAMETER :: nlock = 501
142
143 mark_used(int_8)
144
145 IF (calculate_forces) THEN
146 CALL timeset(routinen//"_forces", handle)
147 ELSE
148 CALL timeset(routinen, handle)
149 END IF
150
151 nkind = SIZE(atomic_kind_set)
152 natom = SIZE(particle_set)
153
154 doat = PRESENT(atcore)
155 dokp = (nimages > 1)
156
157 IF (calculate_forces .OR. doat) THEN
158 IF (SIZE(matrix_p, 1) == 2) THEN
159 DO img = 1, nimages
160 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
161 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
162 CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
163 alpha_scalar=-2.0_dp, beta_scalar=1.0_dp)
164 END DO
165 END IF
166 END IF
167
168 force_thread = 0.0_dp
169 at_thread = 0.0_dp
170 pv_thread = 0.0_dp
171
172 ALLOCATE (basis_set_list(nkind))
173 ALLOCATE (has_core_potential(nkind), alpha_core_kind(nkind), zeta_core_kind(nkind), &
174 core_charge_kind(nkind), core_radius_kind(nkind))
175 has_core_potential(:) = .false.
176 alpha_core_kind(:) = 0.0_dp
177 zeta_core_kind(:) = 0.0_dp
178 core_charge_kind(:) = 0.0_dp
179 core_radius_kind(:) = 0.0_dp
180 DO ikind = 1, nkind
181 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set_a, basis_type=basis_type)
182 IF (ASSOCIATED(basis_set_a)) THEN
183 basis_set_list(ikind)%gto_basis_set => basis_set_a
184 ELSE
185 NULLIFY (basis_set_list(ikind)%gto_basis_set)
186 END IF
187 CALL get_qs_kind(qs_kind_set(ikind), all_potential=all_potential, &
188 sgp_potential=sgp_potential)
189 IF (ASSOCIATED(all_potential)) THEN
190 CALL get_potential(potential=all_potential, &
191 alpha_core_charge=alpha_core_kind(ikind), zeff=zeta_core_kind(ikind), &
192 ccore_charge=core_charge_kind(ikind), core_charge_radius=core_radius_kind(ikind))
193 has_core_potential(ikind) = .true.
194 ELSE IF (ASSOCIATED(sgp_potential)) THEN
195 CALL get_potential(potential=sgp_potential, &
196 alpha_core_charge=alpha_core_kind(ikind), zeff=zeta_core_kind(ikind), &
197 ccore_charge=core_charge_kind(ikind), core_charge_radius=core_radius_kind(ikind))
198 has_core_potential(ikind) = .true.
199 END IF
200 END DO
201
202 CALL get_qs_kind_set(qs_kind_set, basis_type=basis_type, &
203 maxco=maxco, maxlgto=maxl, maxsgf=maxsgf, maxnset=maxnset)
204 CALL init_orbital_pointers(maxl + nder + 1)
205 ldsab = max(maxco, maxsgf)
206 ldai = ncoset(maxl + nder + 1)
207
208 nthread = 1
209!$ nthread = omp_get_max_threads()
210
211 ! iterator for basis/potential list
212 CALL neighbor_list_iterator_create(ap_iterator, sac_ae, search=.true., nthread=nthread)
213
214!$OMP PARALLEL &
215!$OMP DEFAULT (NONE) &
216!$OMP SHARED (ap_iterator, basis_set_list, calculate_forces, use_virial, &
217!$OMP matrix_h, matrix_p, atomic_kind_set, qs_kind_set, particle_set, &
218!$OMP sab_orb, sac_ae, nthread, ncoset, nkind, cell_to_index, &
219!$OMP slot, ldsab, maxnset, ldai, nder, maxl, maxco, dokp, doat, locks, natom, &
220!$OMP has_core_potential, alpha_core_kind, zeta_core_kind, core_charge_kind, &
221!$OMP core_radius_kind) &
222!$OMP PRIVATE (ikind, jkind, iatom, jatom, rab, basis_set_a, basis_set_b, &
223!$OMP first_sgfa, la_max, la_min, npgfa, nsgfa, sphi_a, lock_num, &
224!$OMP zeta, first_sgfb, lb_max, lb_min, npgfb, nsetb, rpgfb, set_radius_b, sphi_b, &
225!$OMP zetb, zeta_c, alpha_c, core_charge, dab, irow, icol, h_block, found, iset, ncoa, &
226!$OMP sgfa, jset, ncob, sgfb, nsgfb, p_block, work, pab, hab, kkind, nseta, &
227!$OMP rac, dac, rbc, rab2, rac2, rbc2, dbc, na_plus, nb_plus, verf, vnuc, &
228!$OMP set_radius_a, core_radius, set_radius_a_max, set_radius_b_max, rpgfa, force_a, force_b, mepos, &
229!$OMP atk0, atk1, habd, f0, katom, cellind, img, nij, ff, &
230!$OMP active_set_pair, sgp_potential, all_potential, hash, hash1, hash2, iatom8) &
231!$OMP REDUCTION (+ : pv_thread, force_thread, at_thread )
232
233!$OMP SINGLE
234!$ ALLOCATE (locks(nlock))
235!$OMP END SINGLE
236
237!$OMP DO
238!$ DO lock_num = 1, nlock
239!$ call omp_init_lock(locks(lock_num))
240!$ END DO
241!$OMP END DO
242
243 mepos = 0
244!$ mepos = omp_get_thread_num()
245
246 ALLOCATE (hab(ldsab, ldsab, maxnset*maxnset), work(ldsab, ldsab))
247 ALLOCATE (verf(ldai, ldai, 2*maxl + nder + 1), vnuc(ldai, ldai, 2*maxl + nder + 1), ff(0:2*maxl + nder))
248 ALLOCATE (active_set_pair(maxnset*maxnset))
249 IF (calculate_forces .OR. doat) THEN
250 ALLOCATE (pab(maxco, maxco, maxnset*maxnset))
251 END IF
252
253!$OMP DO SCHEDULE(GUIDED)
254 DO slot = 1, sab_orb(1)%nl_size
255
256 ikind = sab_orb(1)%nlist_task(slot)%ikind
257 jkind = sab_orb(1)%nlist_task(slot)%jkind
258 iatom = sab_orb(1)%nlist_task(slot)%iatom
259 jatom = sab_orb(1)%nlist_task(slot)%jatom
260 cellind(:) = sab_orb(1)%nlist_task(slot)%cell(:)
261 rab(1:3) = sab_orb(1)%nlist_task(slot)%r(1:3)
262
263 basis_set_a => basis_set_list(ikind)%gto_basis_set
264 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
265 basis_set_b => basis_set_list(jkind)%gto_basis_set
266 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
267!$ iatom8 = INT(iatom - 1, int_8)*INT(natom, int_8) + INT(jatom, int_8)
268!$ hash1 = INT(MOD(iatom8, INT(nlock, int_8)) + 1)
269 ! basis ikind
270 first_sgfa => basis_set_a%first_sgf
271 la_max => basis_set_a%lmax
272 la_min => basis_set_a%lmin
273 npgfa => basis_set_a%npgf
274 nseta = basis_set_a%nset
275 nsgfa => basis_set_a%nsgf_set
276 rpgfa => basis_set_a%pgf_radius
277 set_radius_a => basis_set_a%set_radius
278 sphi_a => basis_set_a%sphi
279 zeta => basis_set_a%zet
280 set_radius_a_max = maxval(set_radius_a(1:nseta))
281 ! basis jkind
282 first_sgfb => basis_set_b%first_sgf
283 lb_max => basis_set_b%lmax
284 lb_min => basis_set_b%lmin
285 npgfb => basis_set_b%npgf
286 nsetb = basis_set_b%nset
287 nsgfb => basis_set_b%nsgf_set
288 rpgfb => basis_set_b%pgf_radius
289 set_radius_b => basis_set_b%set_radius
290 sphi_b => basis_set_b%sphi
291 zetb => basis_set_b%zet
292 set_radius_b_max = maxval(set_radius_b(1:nsetb))
293
294 dab = sqrt(sum(rab*rab))
295 rab2 = dab*dab
296
297 DO iset = 1, nseta
298 DO jset = 1, nsetb
299 nij = jset + (iset - 1)*maxnset
300 active_set_pair(nij) = set_radius_a(iset) + set_radius_b(jset) >= dab
301 END DO
302 END DO
303
304 IF (dokp) THEN
305 img = cell_to_index(cellind(1), cellind(2), cellind(3))
306 ELSE
307 img = 1
308 END IF
309
310 ! *** Use the symmetry of the first derivatives ***
311 IF (iatom == jatom) THEN
312 f0 = 1.0_dp
313 ELSE
314 f0 = 2.0_dp
315 END IF
316
317 ! *** Create matrix blocks for a new matrix block column ***
318 IF (iatom <= jatom) THEN
319 irow = iatom
320 icol = jatom
321 ELSE
322 irow = jatom
323 icol = iatom
324 END IF
325 NULLIFY (h_block)
326 CALL dbcsr_get_block_p(matrix=matrix_h(1, img)%matrix, &
327 row=irow, col=icol, block=h_block, found=found)
328 IF (calculate_forces .OR. doat) THEN
329 NULLIFY (p_block)
330 CALL dbcsr_get_block_p(matrix=matrix_p(1, img)%matrix, &
331 row=irow, col=icol, block=p_block, found=found)
332 cpassert(ASSOCIATED(p_block))
333 ! *** Decontract density matrix block ***
334 DO iset = 1, nseta
335 ncoa = npgfa(iset)*ncoset(la_max(iset))
336 sgfa = first_sgfa(1, iset)
337 DO jset = 1, nsetb
338 nij = jset + (iset - 1)*maxnset
339 IF (.NOT. active_set_pair(nij)) cycle
340 ncob = npgfb(jset)*ncoset(lb_max(jset))
341 sgfb = first_sgfb(1, jset)
342 ! *** Decontract density matrix block ***
343 IF (iatom <= jatom) THEN
344 work(1:ncoa, 1:nsgfb(jset)) = matmul(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
345 p_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1))
346 ELSE
347 work(1:ncoa, 1:nsgfb(jset)) = matmul(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
348 transpose(p_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1)))
349 END IF
350 pab(1:ncoa, 1:ncob, nij) = matmul(work(1:ncoa, 1:nsgfb(jset)), &
351 transpose(sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1)))
352 END DO
353 END DO
354 END IF
355
356 ! loop over all kinds for pseudopotential atoms
357 DO iset = 1, nseta
358 ncoa = npgfa(iset)*ncoset(la_max(iset))
359 DO jset = 1, nsetb
360 nij = jset + (iset - 1)*maxnset
361 IF (.NOT. active_set_pair(nij)) cycle
362 ncob = npgfb(jset)*ncoset(lb_max(jset))
363 hab(1:ncoa, 1:ncob, nij) = 0._dp
364 END DO
365 END DO
366 DO kkind = 1, nkind
367 IF (.NOT. has_core_potential(kkind)) cycle
368 alpha_c = alpha_core_kind(kkind)
369 zeta_c = zeta_core_kind(kkind)
370 core_charge = core_charge_kind(kkind)
371 core_radius = core_radius_kind(kkind)
372
373 CALL nl_set_sub_iterator(ap_iterator, ikind, kkind, iatom, mepos=mepos)
374
375 DO WHILE (nl_sub_iterate(ap_iterator, mepos=mepos) == 0)
376 CALL get_iterator_info(ap_iterator, jatom=katom, r=rac, mepos=mepos)
377
378 dac = sqrt(sum(rac*rac))
379 rbc(:) = rac(:) - rab(:)
380 dbc = sqrt(sum(rbc*rbc))
381 rac2 = dac*dac
382 rbc2 = dbc*dbc
383 IF ((set_radius_a_max + core_radius < dac) .OR. &
384 (set_radius_b_max + core_radius < dbc)) THEN
385 cycle
386 END IF
387
388 DO iset = 1, nseta
389 IF (set_radius_a(iset) + core_radius < dac) cycle
390 ncoa = npgfa(iset)*ncoset(la_max(iset))
391 sgfa = first_sgfa(1, iset)
392 DO jset = 1, nsetb
393 nij = jset + (iset - 1)*maxnset
394 IF (.NOT. active_set_pair(nij)) cycle
395 IF (set_radius_b(jset) + core_radius < dbc) cycle
396 ncob = npgfb(jset)*ncoset(lb_max(jset))
397 sgfb = first_sgfb(1, jset)
398 ! *** Calculate the GTH pseudo potential forces ***
399 IF (doat) THEN
400 atk0 = f0*sum(hab(1:ncoa, 1:ncob, nij)*pab(1:ncoa, 1:ncob, nij))
401 END IF
402 IF (calculate_forces) THEN
403 na_plus = npgfa(iset)*ncoset(la_max(iset) + nder)
404 nb_plus = npgfb(jset)*ncoset(lb_max(jset))
405 ALLOCATE (habd(na_plus, nb_plus))
406 habd = 0._dp
407 CALL verfc( &
408 la_max(iset) + nder, npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
409 lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
410 alpha_c, core_radius, zeta_c, core_charge, &
411 rab, rab2, rac, rac2, rbc2, hab(:, :, nij), verf, vnuc, ff(0:), &
412 nder, habd)
413
414 ! *** The derivatives w.r.t. atomic center c are ***
415 ! *** calculated using the translational invariance ***
416 ! *** of the first derivatives ***
417 CALL verfc_force(habd, pab(:, :, nij), force_a, force_b, nder, &
418 la_max(iset), la_min(iset), npgfa(iset), zeta(:, iset), &
419 lb_max(jset), lb_min(jset), npgfb(jset), zetb(:, jset), rab)
420
421 DEALLOCATE (habd)
422
423 force_thread(1, iatom) = force_thread(1, iatom) + f0*force_a(1)
424 force_thread(2, iatom) = force_thread(2, iatom) + f0*force_a(2)
425 force_thread(3, iatom) = force_thread(3, iatom) + f0*force_a(3)
426
427 force_thread(1, jatom) = force_thread(1, jatom) + f0*force_b(1)
428 force_thread(2, jatom) = force_thread(2, jatom) + f0*force_b(2)
429 force_thread(3, jatom) = force_thread(3, jatom) + f0*force_b(3)
430
431 force_thread(1, katom) = force_thread(1, katom) - f0*force_a(1) - f0*force_b(1)
432 force_thread(2, katom) = force_thread(2, katom) - f0*force_a(2) - f0*force_b(2)
433 force_thread(3, katom) = force_thread(3, katom) - f0*force_a(3) - f0*force_b(3)
434
435 IF (use_virial) THEN
436 CALL virial_pair_force(pv_thread, f0, force_a, rac)
437 CALL virial_pair_force(pv_thread, f0, force_b, rbc)
438 END IF
439 ELSE
440 CALL verfc( &
441 la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
442 lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
443 alpha_c, core_radius, zeta_c, core_charge, &
444 rab, rab2, rac, rac2, rbc2, hab(:, :, nij), verf, vnuc, ff(0:))
445 END IF
446 ! calculate atomic contributions
447 IF (doat) THEN
448 atk1 = f0*sum(hab(1:ncoa, 1:ncob, nij)*pab(1:ncoa, 1:ncob, nij))
449 at_thread(katom) = at_thread(katom) + (atk1 - atk0)
450 END IF
451 END DO
452 END DO
453 END DO
454 END DO
455 ! *** Contract nuclear attraction integrals
456 DO iset = 1, nseta
457 sgfa = first_sgfa(1, iset)
458 ncoa = npgfa(iset)*ncoset(la_max(iset))
459 DO jset = 1, nsetb
460 nij = jset + (iset - 1)*maxnset
461 IF (.NOT. active_set_pair(nij)) cycle
462 ncob = npgfb(jset)*ncoset(lb_max(jset))
463 sgfb = first_sgfb(1, jset)
464!$ hash2 = MOD((iset - 1)*nsetb + jset, nlock) + 1
465!$ hash = MOD(hash1 + hash2, nlock) + 1
466 work(1:ncoa, 1:nsgfb(jset)) = matmul(hab(1:ncoa, 1:ncob, nij), &
467 sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
468!$ CALL omp_set_lock(locks(hash))
469 IF (iatom <= jatom) THEN
470 h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
471 h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
472 matmul(transpose(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
473 ELSE
474 h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
475 h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
476 matmul(transpose(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
477 END IF
478!$ CALL omp_unset_lock(locks(hash))
479 END DO
480 END DO
481
482 END DO
483
484 DEALLOCATE (hab, work, verf, vnuc, ff, active_set_pair)
485 IF (calculate_forces .OR. doat) THEN
486 DEALLOCATE (pab)
487 END IF
488
489!$OMP DO
490!$ DO lock_num = 1, nlock
491!$ call omp_destroy_lock(locks(lock_num))
492!$ END DO
493!$OMP END DO
494
495!$OMP SINGLE
496!$ DEALLOCATE (locks)
497!$OMP END SINGLE NOWAIT
498
499!$OMP END PARALLEL
500
501 CALL neighbor_list_iterator_release(ap_iterator)
502
503 DEALLOCATE (basis_set_list, has_core_potential, alpha_core_kind, zeta_core_kind, &
504 core_charge_kind, core_radius_kind)
505
506 IF (calculate_forces .OR. doat) THEN
507 ! *** If LSD, then recover alpha density and beta density ***
508 ! *** from the total density (1) and the spin density (2) ***
509 IF (SIZE(matrix_p, 1) == 2) THEN
510 DO img = 1, nimages
511 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
512 alpha_scalar=0.5_dp, beta_scalar=0.5_dp)
513 CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
514 alpha_scalar=-1.0_dp, beta_scalar=1.0_dp)
515 END DO
516 END IF
517 END IF
518
519 IF (calculate_forces) THEN
520 CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
521!$OMP DO
522 DO iatom = 1, natom
523 atom_a = atom_of_kind(iatom)
524 ikind = kind_of(iatom)
525 force(ikind)%all_potential(:, atom_a) = force(ikind)%all_potential(:, atom_a) + force_thread(:, iatom)
526 END DO
527!$OMP END DO
528 END IF
529 IF (doat) THEN
530 atcore(1:natom) = atcore(1:natom) + at_thread(1:natom)
531 END IF
532
533 IF (calculate_forces .AND. use_virial) THEN
534 virial%pv_ppl = virial%pv_ppl + pv_thread
535 virial%pv_virial = virial%pv_virial + pv_thread
536 END IF
537
538 CALL timestop(handle)
539
540 END SUBROUTINE build_core_ae
541
542! **************************************************************************************************
543!> \brief ...
544!> \param habd ...
545!> \param pab ...
546!> \param fa ...
547!> \param fb ...
548!> \param nder ...
549!> \param la_max ...
550!> \param la_min ...
551!> \param npgfa ...
552!> \param zeta ...
553!> \param lb_max ...
554!> \param lb_min ...
555!> \param npgfb ...
556!> \param zetb ...
557!> \param rab ...
558! **************************************************************************************************
559 SUBROUTINE verfc_force(habd, pab, fa, fb, nder, la_max, la_min, npgfa, zeta, lb_max, lb_min, npgfb, zetb, rab)
560
561 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: habd, pab
562 REAL(kind=dp), DIMENSION(3), INTENT(OUT) :: fa, fb
563 INTEGER, INTENT(IN) :: nder, la_max, la_min, npgfa
564 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: zeta
565 INTEGER, INTENT(IN) :: lb_max, lb_min, npgfb
566 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: zetb
567 REAL(kind=dp), DIMENSION(3), INTENT(IN) :: rab
568
569 INTEGER :: ic_a, ic_b, icam1, icam2, icam3, icap1, &
570 icap2, icap3, icax, icbm1, icbm2, &
571 icbm3, icbx, icoa, icob, ipgfa, ipgfb, &
572 na, nap, nb
573 INTEGER, DIMENSION(3) :: la, lb
574 REAL(kind=dp) :: zax2, zbx2
575
576 fa = 0.0_dp
577 fb = 0.0_dp
578
579 na = ncoset(la_max)
580 nap = ncoset(la_max + nder)
581 nb = ncoset(lb_max)
582 DO ipgfa = 1, npgfa
583 zax2 = zeta(ipgfa)*2.0_dp
584 DO ipgfb = 1, npgfb
585 zbx2 = zetb(ipgfb)*2.0_dp
586 DO ic_a = ncoset(la_min - 1) + 1, ncoset(la_max)
587 la(1:3) = indco(1:3, ic_a)
588 icap1 = coset(la(1) + 1, la(2), la(3))
589 icap2 = coset(la(1), la(2) + 1, la(3))
590 icap3 = coset(la(1), la(2), la(3) + 1)
591 icam1 = coset(la(1) - 1, la(2), la(3))
592 icam2 = coset(la(1), la(2) - 1, la(3))
593 icam3 = coset(la(1), la(2), la(3) - 1)
594 icoa = ic_a + (ipgfa - 1)*na
595 icax = (ipgfa - 1)*nap
596
597 DO ic_b = ncoset(lb_min - 1) + 1, ncoset(lb_max)
598 lb(1:3) = indco(1:3, ic_b)
599 icbm1 = coset(lb(1) - 1, lb(2), lb(3))
600 icbm2 = coset(lb(1), lb(2) - 1, lb(3))
601 icbm3 = coset(lb(1), lb(2), lb(3) - 1)
602 icob = ic_b + (ipgfb - 1)*nb
603 icbx = (ipgfb - 1)*nb
604
605 fa(1) = fa(1) - pab(icoa, icob)*(-zax2*habd(icap1 + icax, icob) + &
606 REAL(la(1), kind=dp)*habd(icam1 + icax, icob))
607 fa(2) = fa(2) - pab(icoa, icob)*(-zax2*habd(icap2 + icax, icob) + &
608 REAL(la(2), kind=dp)*habd(icam2 + icax, icob))
609 fa(3) = fa(3) - pab(icoa, icob)*(-zax2*habd(icap3 + icax, icob) + &
610 REAL(la(3), kind=dp)*habd(icam3 + icax, icob))
611
612 fb(1) = fb(1) - pab(icoa, icob)*( &
613 -zbx2*(habd(icap1 + icax, icob) - rab(1)*habd(ic_a + icax, icob)) + &
614 REAL(lb(1), kind=dp)*habd(ic_a + icax, icbm1 + icbx))
615 fb(2) = fb(2) - pab(icoa, icob)*( &
616 -zbx2*(habd(icap2 + icax, icob) - rab(2)*habd(ic_a + icax, icob)) + &
617 REAL(lb(2), kind=dp)*habd(ic_a + icax, icbm2 + icbx))
618 fb(3) = fb(3) - pab(icoa, icob)*( &
619 -zbx2*(habd(icap3 + icax, icob) - rab(3)*habd(ic_a + icax, icob)) + &
620 REAL(lb(3), kind=dp)*habd(ic_a + icax, icbm3 + icbx))
621
622 END DO ! ic_b
623 END DO ! ic_a
624 END DO ! ipgfb
625 END DO ! ipgfa
626
627 END SUBROUTINE verfc_force
628
629! **************************************************************************************************
630!> \brief Integrals = -Z*erfc(a*r)/r
631!> \param matrix_h ...
632!> \param matrix_p ...
633!> \param qs_kind_set ...
634!> \param atomic_kind_set ...
635!> \param particle_set ...
636!> \param calpha ...
637!> \param ccore ...
638!> \param eps_core_charge ...
639!> \param sab_orb ...
640!> \param sac_ae ...
641!> \param atcore ...
642! **************************************************************************************************
643 SUBROUTINE build_erfc(matrix_h, matrix_p, qs_kind_set, atomic_kind_set, particle_set, &
644 calpha, ccore, eps_core_charge, sab_orb, sac_ae, atcore)
645
646 TYPE(dbcsr_p_type) :: matrix_h
647 TYPE(dbcsr_p_type), DIMENSION(:) :: matrix_p
648 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
649 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
650 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
651 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: calpha, ccore
652 REAL(kind=dp), INTENT(IN) :: eps_core_charge
653 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
654 POINTER :: sab_orb, sac_ae
655 REAL(kind=dp), DIMENSION(:), INTENT(INOUT), &
656 OPTIONAL :: atcore
657
658 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_erfc'
659
660 INTEGER :: handle, iatom, icol, ikind, img, irow, iset, jatom, jkind, jset, katom, kkind, &
661 ldai, ldsab, maxco, maxl, maxnset, maxsgf, mepos, na_plus, natom, nb_plus, ncoa, ncob, &
662 nij, nkind, nseta, nsetb, nthread, sgfa, sgfb, slot
663 INTEGER, DIMENSION(3) :: cellind
664 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
665 npgfb, nsgfa, nsgfb
666 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
667 LOGICAL :: doat, found
668 REAL(kind=dp) :: alpha_c, atk0, atk1, core_charge, &
669 core_radius, dab, dac, dbc, f0, rab2, &
670 rac2, rbc2, zeta_c
671 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ff
672 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: habd, work
673 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: hab, pab, verf, vnuc
674 REAL(kind=dp), DIMENSION(3) :: rab, rac, rbc
675 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
676 REAL(kind=dp), DIMENSION(:, :), POINTER :: h_block, p_block, rpgfa, rpgfb, sphi_a, &
677 sphi_b, zeta, zetb
678 TYPE(neighbor_list_iterator_p_type), &
679 DIMENSION(:), POINTER :: ap_iterator
680 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
681 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
682 TYPE(all_potential_type), POINTER :: all_potential
683 REAL(kind=dp), DIMENSION(SIZE(particle_set)) :: at_thread
684 TYPE(sgp_potential_type), POINTER :: sgp_potential
685
686!$ INTEGER(kind=omp_lock_kind), &
687!$ ALLOCATABLE, DIMENSION(:) :: locks
688!$ INTEGER :: lock_num, hash, hash1, hash2
689!$ INTEGER(KIND=int_8) :: iatom8
690!$ INTEGER, PARAMETER :: nlock = 501
691
692 mark_used(int_8)
693
694 CALL timeset(routinen, handle)
695
696 nkind = SIZE(atomic_kind_set)
697 natom = SIZE(particle_set)
698
699 doat = PRESENT(atcore)
700
701 IF (doat) THEN
702 IF (SIZE(matrix_p, 1) == 2) THEN
703 CALL dbcsr_add(matrix_p(1)%matrix, matrix_p(2)%matrix, &
704 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
705 CALL dbcsr_add(matrix_p(2)%matrix, matrix_p(1)%matrix, &
706 alpha_scalar=-2.0_dp, beta_scalar=1.0_dp)
707 END IF
708 END IF
709
710 at_thread = 0.0_dp
711
712 ALLOCATE (basis_set_list(nkind))
713 DO ikind = 1, nkind
714 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set_a)
715 IF (ASSOCIATED(basis_set_a)) THEN
716 basis_set_list(ikind)%gto_basis_set => basis_set_a
717 ELSE
718 NULLIFY (basis_set_list(ikind)%gto_basis_set)
719 END IF
720 END DO
721
722 CALL get_qs_kind_set(qs_kind_set, &
723 maxco=maxco, maxlgto=maxl, maxsgf=maxsgf, maxnset=maxnset)
724 CALL init_orbital_pointers(maxl + 1)
725 ldsab = max(maxco, maxsgf)
726 ldai = ncoset(maxl + 1)
727
728 nthread = 1
729!$ nthread = omp_get_max_threads()
730
731 ! iterator for basis/potential list
732 CALL neighbor_list_iterator_create(ap_iterator, sac_ae, search=.true., nthread=nthread)
733
734!$OMP PARALLEL &
735!$OMP DEFAULT (NONE) &
736!$OMP SHARED (ap_iterator, basis_set_list, &
737!$OMP matrix_h, matrix_p, atomic_kind_set, qs_kind_set, particle_set, &
738!$OMP sab_orb, sac_ae, nthread, ncoset, nkind, calpha, ccore, eps_core_charge, &
739!$OMP slot, ldsab, maxnset, ldai, maxl, maxco, doat, locks, natom) &
740!$OMP PRIVATE (ikind, jkind, iatom, jatom, rab, basis_set_a, basis_set_b, &
741!$OMP first_sgfa, la_max, la_min, npgfa, nsgfa, sphi_a, lock_num, &
742!$OMP zeta, first_sgfb, lb_max, lb_min, npgfb, nsetb, rpgfb, set_radius_b, sphi_b, &
743!$OMP zetb, zeta_c, alpha_c, core_charge, dab, irow, icol, h_block, found, iset, ncoa, &
744!$OMP sgfa, jset, ncob, sgfb, nsgfb, p_block, work, pab, hab, kkind, nseta, &
745!$OMP rac, dac, rbc, rab2, rac2, rbc2, dbc, na_plus, nb_plus, verf, vnuc, &
746!$OMP set_radius_a, core_radius, rpgfa, mepos, &
747!$OMP atk0, atk1, habd, f0, katom, cellind, img, nij, ff, &
748!$OMP sgp_potential, all_potential, hash, hash1, hash2, iatom8) &
749!$OMP REDUCTION (+ : at_thread )
750
751!$OMP SINGLE
752!$ ALLOCATE (locks(nlock))
753!$OMP END SINGLE
754
755!$OMP DO
756!$ DO lock_num = 1, nlock
757!$ call omp_init_lock(locks(lock_num))
758!$ END DO
759!$OMP END DO
760
761 mepos = 0
762!$ mepos = omp_get_thread_num()
763
764 ALLOCATE (hab(ldsab, ldsab, maxnset*maxnset), work(ldsab, ldsab))
765 ALLOCATE (verf(ldai, ldai, 2*maxl + 1), vnuc(ldai, ldai, 2*maxl + 1), ff(0:2*maxl))
766 IF (doat) THEN
767 ALLOCATE (pab(maxco, maxco, maxnset*maxnset))
768 END IF
769
770!$OMP DO SCHEDULE(GUIDED)
771 DO slot = 1, sab_orb(1)%nl_size
772
773 ikind = sab_orb(1)%nlist_task(slot)%ikind
774 jkind = sab_orb(1)%nlist_task(slot)%jkind
775 iatom = sab_orb(1)%nlist_task(slot)%iatom
776 jatom = sab_orb(1)%nlist_task(slot)%jatom
777 cellind(:) = sab_orb(1)%nlist_task(slot)%cell(:)
778 rab(1:3) = sab_orb(1)%nlist_task(slot)%r(1:3)
779
780 basis_set_a => basis_set_list(ikind)%gto_basis_set
781 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
782 basis_set_b => basis_set_list(jkind)%gto_basis_set
783 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
784!$ iatom8 = INT(iatom - 1, int_8)*INT(natom, int_8) + INT(jatom, int_8)
785!$ hash1 = INT(MOD(iatom8, INT(nlock, int_8)) + 1)
786 ! basis ikind
787 first_sgfa => basis_set_a%first_sgf
788 la_max => basis_set_a%lmax
789 la_min => basis_set_a%lmin
790 npgfa => basis_set_a%npgf
791 nseta = basis_set_a%nset
792 nsgfa => basis_set_a%nsgf_set
793 rpgfa => basis_set_a%pgf_radius
794 set_radius_a => basis_set_a%set_radius
795 sphi_a => basis_set_a%sphi
796 zeta => basis_set_a%zet
797 ! basis jkind
798 first_sgfb => basis_set_b%first_sgf
799 lb_max => basis_set_b%lmax
800 lb_min => basis_set_b%lmin
801 npgfb => basis_set_b%npgf
802 nsetb = basis_set_b%nset
803 nsgfb => basis_set_b%nsgf_set
804 rpgfb => basis_set_b%pgf_radius
805 set_radius_b => basis_set_b%set_radius
806 sphi_b => basis_set_b%sphi
807 zetb => basis_set_b%zet
808
809 dab = sqrt(sum(rab*rab))
810 img = 1
811
812 ! *** Use the symmetry of the first derivatives ***
813 IF (iatom == jatom) THEN
814 f0 = 1.0_dp
815 ELSE
816 f0 = 2.0_dp
817 END IF
818
819 ! *** Create matrix blocks for a new matrix block column ***
820 IF (iatom <= jatom) THEN
821 irow = iatom
822 icol = jatom
823 ELSE
824 irow = jatom
825 icol = iatom
826 END IF
827 NULLIFY (h_block)
828 CALL dbcsr_get_block_p(matrix=matrix_h%matrix, &
829 row=irow, col=icol, block=h_block, found=found)
830 IF (doat) THEN
831 NULLIFY (p_block)
832 CALL dbcsr_get_block_p(matrix=matrix_p(1)%matrix, &
833 row=irow, col=icol, block=p_block, found=found)
834 cpassert(ASSOCIATED(p_block))
835 ! *** Decontract density matrix block ***
836 DO iset = 1, nseta
837 ncoa = npgfa(iset)*ncoset(la_max(iset))
838 sgfa = first_sgfa(1, iset)
839 DO jset = 1, nsetb
840 ncob = npgfb(jset)*ncoset(lb_max(jset))
841 sgfb = first_sgfb(1, jset)
842 nij = jset + (iset - 1)*maxnset
843 ! *** Decontract density matrix block ***
844 IF (iatom <= jatom) THEN
845 work(1:ncoa, 1:nsgfb(jset)) = matmul(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
846 p_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1))
847 ELSE
848 work(1:ncoa, 1:nsgfb(jset)) = matmul(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
849 transpose(p_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1)))
850 END IF
851 pab(1:ncoa, 1:ncob, nij) = matmul(work(1:ncoa, 1:nsgfb(jset)), &
852 transpose(sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1)))
853 END DO
854 END DO
855 END IF
856
857 ! loop over all kinds of atoms
858 hab = 0._dp
859 DO kkind = 1, nkind
860 CALL get_qs_kind(qs_kind_set(kkind), zeff=zeta_c)
861 alpha_c = calpha(kkind)
862 core_charge = ccore(kkind)
863 core_radius = exp_radius(0, alpha_c, eps_core_charge, core_charge)
864 core_radius = max(core_radius, 10.0_dp)
865
866 CALL nl_set_sub_iterator(ap_iterator, ikind, kkind, iatom, mepos=mepos)
867
868 DO WHILE (nl_sub_iterate(ap_iterator, mepos=mepos) == 0)
869 CALL get_iterator_info(ap_iterator, jatom=katom, r=rac, mepos=mepos)
870
871 dac = sqrt(sum(rac*rac))
872 rbc(:) = rac(:) - rab(:)
873 dbc = sqrt(sum(rbc*rbc))
874 IF ((maxval(set_radius_a(:)) + core_radius < dac) .OR. &
875 (maxval(set_radius_b(:)) + core_radius < dbc)) THEN
876 cycle
877 END IF
878
879 DO iset = 1, nseta
880 IF (set_radius_a(iset) + core_radius < dac) cycle
881 ncoa = npgfa(iset)*ncoset(la_max(iset))
882 sgfa = first_sgfa(1, iset)
883 DO jset = 1, nsetb
884 IF (set_radius_b(jset) + core_radius < dbc) cycle
885 ncob = npgfb(jset)*ncoset(lb_max(jset))
886 sgfb = first_sgfb(1, jset)
887 IF (set_radius_a(iset) + set_radius_b(jset) < dab) cycle
888 rab2 = dab*dab
889 rac2 = dac*dac
890 rbc2 = dbc*dbc
891 nij = jset + (iset - 1)*maxnset
892 IF (doat) THEN
893 atk0 = f0*sum(hab(1:ncoa, 1:ncob, nij)*pab(1:ncoa, 1:ncob, nij))
894 END IF
895 !
896 CALL verfc( &
897 la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
898 lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
899 alpha_c, core_radius, zeta_c, core_charge, &
900 rab, rab2, rac, rac2, rbc2, hab(:, :, nij), verf, vnuc, ff(0:))
901 !
902 IF (doat) THEN
903 atk1 = f0*sum(hab(1:ncoa, 1:ncob, nij)*pab(1:ncoa, 1:ncob, nij))
904 at_thread(katom) = at_thread(katom) + (atk1 - atk0)
905 END IF
906 END DO
907 END DO
908 END DO
909 END DO
910 ! *** Contract nuclear attraction integrals
911 DO iset = 1, nseta
912 ncoa = npgfa(iset)*ncoset(la_max(iset))
913 sgfa = first_sgfa(1, iset)
914 DO jset = 1, nsetb
915 ncob = npgfb(jset)*ncoset(lb_max(jset))
916 sgfb = first_sgfb(1, jset)
917 nij = jset + (iset - 1)*maxnset
918!$ hash2 = MOD((iset - 1)*nsetb + jset, nlock) + 1
919!$ hash = MOD(hash1 + hash2, nlock) + 1
920 work(1:ncoa, 1:nsgfb(jset)) = matmul(hab(1:ncoa, 1:ncob, nij), &
921 sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
922!$ CALL omp_set_lock(locks(hash))
923 IF (iatom <= jatom) THEN
924 h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
925 h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
926 matmul(transpose(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
927 ELSE
928 h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
929 h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
930 matmul(transpose(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
931 END IF
932!$ CALL omp_unset_lock(locks(hash))
933 END DO
934 END DO
935
936 END DO
937
938 DEALLOCATE (hab, work, verf, vnuc, ff)
939
940!$OMP DO
941!$ DO lock_num = 1, nlock
942!$ call omp_destroy_lock(locks(lock_num))
943!$ END DO
944!$OMP END DO
945
946!$OMP SINGLE
947!$ DEALLOCATE (locks)
948!$OMP END SINGLE NOWAIT
949
950!$OMP END PARALLEL
951
952 CALL neighbor_list_iterator_release(ap_iterator)
953
954 DEALLOCATE (basis_set_list)
955
956 IF (doat) THEN
957 ! *** If LSD, then recover alpha density and beta density ***
958 ! *** from the total density (1) and the spin density (2) ***
959 IF (SIZE(matrix_p, 1) == 2) THEN
960 CALL dbcsr_add(matrix_p(1)%matrix, matrix_p(2)%matrix, &
961 alpha_scalar=0.5_dp, beta_scalar=0.5_dp)
962 CALL dbcsr_add(matrix_p(2)%matrix, matrix_p(1)%matrix, &
963 alpha_scalar=-1.0_dp, beta_scalar=1.0_dp)
964 END IF
965 END IF
966
967 IF (doat) THEN
968 atcore(1:natom) = atcore(1:natom) + at_thread(1:natom)
969 END IF
970
971 CALL timestop(handle)
972
973 END SUBROUTINE build_erfc
974
975! **************************************************************************************************
976
977END MODULE core_ae
external_potential_types::get_potential
Definition external_potential_types.F:278
qs_neighbor_list_types::nl_sub_iterate
Definition qs_neighbor_list_types.F:96
ai_verfc
Build up the nuclear potential part of the core Hamiltonian matrix in the case of an allelectron calc...
Definition ai_verfc.F:82
ai_verfc::verfc
subroutine, public verfc(la_max1, npgfa, zeta, rpgfa, la_min1, lb_max1, npgfb, zetb, rpgfb, lb_min1, zetc, rpgfc, zc, cerf, rab, rab2, rac, rac2, rbc2, vabc, verf, vnuc, f, maxder, vabc_plus, vnabc, pvp_sum, pvp, dkh_erfc)
Calculation of the primitive three-center nuclear potential integrals <a|Z*erfc(r)/r|b> over Cartesia...
Definition ai_verfc.F:141
ao_util
All kind of helpful little routines.
Definition ao_util.F:14
ao_util::exp_radius
real(kind=dp) function, public exp_radius(l, alpha, threshold, prefactor, epsabs, epsrel, rlow)
The radius of a primitive Gaussian function for a given threshold is calculated. g(r) = prefactor*r**...
Definition ao_util.F:96
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_ae
Calculation of the nuclear attraction contribution to the core Hamiltonian <a|erfc|b> :we only calcul...
Definition core_ae.F:14
core_ae::build_core_ae
subroutine, public build_core_ae(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ae, nimages, cell_to_index, basis_type, atcore)
...
Definition core_ae.F:87
core_ae::verfc_force
subroutine, public verfc_force(habd, pab, fa, fb, nder, la_max, la_min, npgfa, zeta, lb_max, lb_min, npgfb, zetb, rab)
...
Definition core_ae.F:560
core_ae::build_erfc
subroutine, public build_erfc(matrix_h, matrix_p, qs_kind_set, atomic_kind_set, particle_set, calpha, ccore, eps_core_charge, sab_orb, sac_ae, atcore)
Integrals = -Z*erfc(a*r)/r.
Definition core_ae.F:645
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:692
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:253
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
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
orbital_pointers::coset
integer, dimension(:, :, :), allocatable, public coset
Definition orbital_pointers.F:45
orbital_pointers::indco
integer, dimension(:, :), allocatable, public indco
Definition orbital_pointers.F:43
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, cneo_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, monovalent, 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:468
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, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:913
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:172
external_potential_types::all_potential_type
Definition external_potential_types.F:70
external_potential_types::sgp_potential_type
Definition external_potential_types.F:174
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:177
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