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core_ae.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 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
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 REAL(kind=dp) :: alpha_c, atk0, atk1, core_charge, &
117 core_radius, dab, dac, dbc, f0, rab2, &
118 rac2, rbc2, zeta_c
119 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ff
120 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: habd, work
121 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: hab, pab, verf, vnuc
122 REAL(kind=dp), DIMENSION(3) :: force_a, force_b, rab, rac, rbc
123 REAL(kind=dp), DIMENSION(3, 3) :: pv_thread
124 TYPE(neighbor_list_iterator_p_type), &
125 DIMENSION(:), POINTER :: ap_iterator
126 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
127 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
128 TYPE(all_potential_type), POINTER :: all_potential
129 REAL(kind=dp), DIMENSION(SIZE(particle_set)) :: at_thread
130 REAL(kind=dp), DIMENSION(:, :), POINTER :: h_block, p_block, rpgfa, rpgfb, sphi_a, &
131 sphi_b, zeta, zetb
132 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
133 REAL(kind=dp), DIMENSION(3, SIZE(particle_set)) :: force_thread
134 TYPE(sgp_potential_type), POINTER :: sgp_potential
135
136!$ INTEGER(kind=omp_lock_kind), &
137!$ ALLOCATABLE, DIMENSION(:) :: locks
138!$ INTEGER :: lock_num, hash, hash1, hash2
139!$ INTEGER(KIND=int_8) :: iatom8
140!$ INTEGER, PARAMETER :: nlock = 501
141
142 mark_used(int_8)
143
144 IF (calculate_forces) THEN
145 CALL timeset(routinen//"_forces", handle)
146 ELSE
147 CALL timeset(routinen, handle)
148 END IF
149
150 nkind = SIZE(atomic_kind_set)
151 natom = SIZE(particle_set)
152
153 doat = PRESENT(atcore)
154 dokp = (nimages > 1)
155
156 IF (calculate_forces .OR. doat) THEN
157 IF (SIZE(matrix_p, 1) == 2) THEN
158 DO img = 1, nimages
159 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
160 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
161 CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
162 alpha_scalar=-2.0_dp, beta_scalar=1.0_dp)
163 END DO
164 END IF
165 END IF
166
167 force_thread = 0.0_dp
168 at_thread = 0.0_dp
169 pv_thread = 0.0_dp
170
171 ALLOCATE (basis_set_list(nkind))
172 DO ikind = 1, nkind
173 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set_a, basis_type=basis_type)
174 IF (ASSOCIATED(basis_set_a)) THEN
175 basis_set_list(ikind)%gto_basis_set => basis_set_a
176 ELSE
177 NULLIFY (basis_set_list(ikind)%gto_basis_set)
178 END IF
179 END DO
180
181 CALL get_qs_kind_set(qs_kind_set, basis_type=basis_type, &
182 maxco=maxco, maxlgto=maxl, maxsgf=maxsgf, maxnset=maxnset)
183 CALL init_orbital_pointers(maxl + nder + 1)
184 ldsab = max(maxco, maxsgf)
185 ldai = ncoset(maxl + nder + 1)
186
187 nthread = 1
188!$ nthread = omp_get_max_threads()
189
190 ! iterator for basis/potential list
191 CALL neighbor_list_iterator_create(ap_iterator, sac_ae, search=.true., nthread=nthread)
192
193!$OMP PARALLEL &
194!$OMP DEFAULT (NONE) &
195!$OMP SHARED (ap_iterator, basis_set_list, calculate_forces, use_virial, &
196!$OMP matrix_h, matrix_p, atomic_kind_set, qs_kind_set, particle_set, &
197!$OMP sab_orb, sac_ae, nthread, ncoset, nkind, cell_to_index, &
198!$OMP slot, ldsab, maxnset, ldai, nder, maxl, maxco, dokp, doat, locks, natom) &
199!$OMP PRIVATE (ikind, jkind, iatom, jatom, rab, basis_set_a, basis_set_b, &
200!$OMP first_sgfa, la_max, la_min, npgfa, nsgfa, sphi_a, lock_num, &
201!$OMP zeta, first_sgfb, lb_max, lb_min, npgfb, nsetb, rpgfb, set_radius_b, sphi_b, &
202!$OMP zetb, zeta_c, alpha_c, core_charge, dab, irow, icol, h_block, found, iset, ncoa, &
203!$OMP sgfa, jset, ncob, sgfb, nsgfb, p_block, work, pab, hab, kkind, nseta, &
204!$OMP rac, dac, rbc, rab2, rac2, rbc2, dbc, na_plus, nb_plus, verf, vnuc, &
205!$OMP set_radius_a, core_radius, rpgfa, force_a, force_b, mepos, &
206!$OMP atk0, atk1, habd, f0, katom, cellind, img, nij, ff, &
207!$OMP sgp_potential, all_potential, hash, hash1, hash2, iatom8) &
208!$OMP REDUCTION (+ : pv_thread, force_thread, at_thread )
209
210!$OMP SINGLE
211!$ ALLOCATE (locks(nlock))
212!$OMP END SINGLE
213
214!$OMP DO
215!$ DO lock_num = 1, nlock
216!$ call omp_init_lock(locks(lock_num))
217!$ END DO
218!$OMP END DO
219
220 mepos = 0
221!$ mepos = omp_get_thread_num()
222
223 ALLOCATE (hab(ldsab, ldsab, maxnset*maxnset), work(ldsab, ldsab))
224 ALLOCATE (verf(ldai, ldai, 2*maxl + nder + 1), vnuc(ldai, ldai, 2*maxl + nder + 1), ff(0:2*maxl + nder))
225 IF (calculate_forces .OR. doat) THEN
226 ALLOCATE (pab(maxco, maxco, maxnset*maxnset))
227 END IF
228
229!$OMP DO SCHEDULE(GUIDED)
230 DO slot = 1, sab_orb(1)%nl_size
231
232 ikind = sab_orb(1)%nlist_task(slot)%ikind
233 jkind = sab_orb(1)%nlist_task(slot)%jkind
234 iatom = sab_orb(1)%nlist_task(slot)%iatom
235 jatom = sab_orb(1)%nlist_task(slot)%jatom
236 cellind(:) = sab_orb(1)%nlist_task(slot)%cell(:)
237 rab(1:3) = sab_orb(1)%nlist_task(slot)%r(1:3)
238
239 basis_set_a => basis_set_list(ikind)%gto_basis_set
240 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
241 basis_set_b => basis_set_list(jkind)%gto_basis_set
242 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
243!$ iatom8 = INT(iatom - 1, int_8)*INT(natom, int_8) + INT(jatom, int_8)
244!$ hash1 = INT(MOD(iatom8, INT(nlock, int_8)) + 1)
245 ! basis ikind
246 first_sgfa => basis_set_a%first_sgf
247 la_max => basis_set_a%lmax
248 la_min => basis_set_a%lmin
249 npgfa => basis_set_a%npgf
250 nseta = basis_set_a%nset
251 nsgfa => basis_set_a%nsgf_set
252 rpgfa => basis_set_a%pgf_radius
253 set_radius_a => basis_set_a%set_radius
254 sphi_a => basis_set_a%sphi
255 zeta => basis_set_a%zet
256 ! basis jkind
257 first_sgfb => basis_set_b%first_sgf
258 lb_max => basis_set_b%lmax
259 lb_min => basis_set_b%lmin
260 npgfb => basis_set_b%npgf
261 nsetb = basis_set_b%nset
262 nsgfb => basis_set_b%nsgf_set
263 rpgfb => basis_set_b%pgf_radius
264 set_radius_b => basis_set_b%set_radius
265 sphi_b => basis_set_b%sphi
266 zetb => basis_set_b%zet
267
268 dab = sqrt(sum(rab*rab))
269
270 IF (dokp) THEN
271 img = cell_to_index(cellind(1), cellind(2), cellind(3))
272 ELSE
273 img = 1
274 END IF
275
276 ! *** Use the symmetry of the first derivatives ***
277 IF (iatom == jatom) THEN
278 f0 = 1.0_dp
279 ELSE
280 f0 = 2.0_dp
281 END IF
282
283 ! *** Create matrix blocks for a new matrix block column ***
284 IF (iatom <= jatom) THEN
285 irow = iatom
286 icol = jatom
287 ELSE
288 irow = jatom
289 icol = iatom
290 END IF
291 NULLIFY (h_block)
292 CALL dbcsr_get_block_p(matrix=matrix_h(1, img)%matrix, &
293 row=irow, col=icol, block=h_block, found=found)
294 IF (calculate_forces .OR. doat) THEN
295 NULLIFY (p_block)
296 CALL dbcsr_get_block_p(matrix=matrix_p(1, img)%matrix, &
297 row=irow, col=icol, block=p_block, found=found)
298 cpassert(ASSOCIATED(p_block))
299 ! *** Decontract density matrix block ***
300 DO iset = 1, nseta
301 ncoa = npgfa(iset)*ncoset(la_max(iset))
302 sgfa = first_sgfa(1, iset)
303 DO jset = 1, nsetb
304 ncob = npgfb(jset)*ncoset(lb_max(jset))
305 sgfb = first_sgfb(1, jset)
306 nij = jset + (iset - 1)*maxnset
307 ! *** Decontract density matrix block ***
308 IF (iatom <= jatom) THEN
309 work(1:ncoa, 1:nsgfb(jset)) = matmul(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
310 p_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1))
311 ELSE
312 work(1:ncoa, 1:nsgfb(jset)) = matmul(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
313 transpose(p_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1)))
314 END IF
315 pab(1:ncoa, 1:ncob, nij) = matmul(work(1:ncoa, 1:nsgfb(jset)), &
316 transpose(sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1)))
317 END DO
318 END DO
319 END IF
320
321 ! loop over all kinds for pseudopotential atoms
322 hab = 0._dp
323 DO kkind = 1, nkind
324 CALL get_qs_kind(qs_kind_set(kkind), all_potential=all_potential, &
325 sgp_potential=sgp_potential)
326 IF (ASSOCIATED(all_potential)) THEN
327 CALL get_potential(potential=all_potential, &
328 alpha_core_charge=alpha_c, zeff=zeta_c, &
329 ccore_charge=core_charge, core_charge_radius=core_radius)
330 ELSE IF (ASSOCIATED(sgp_potential)) THEN
331 CALL get_potential(potential=sgp_potential, &
332 alpha_core_charge=alpha_c, zeff=zeta_c, &
333 ccore_charge=core_charge, core_charge_radius=core_radius)
334 ELSE
335 cycle
336 END IF
337
338 CALL nl_set_sub_iterator(ap_iterator, ikind, kkind, iatom, mepos=mepos)
339
340 DO WHILE (nl_sub_iterate(ap_iterator, mepos=mepos) == 0)
341 CALL get_iterator_info(ap_iterator, jatom=katom, r=rac, mepos=mepos)
342
343 dac = sqrt(sum(rac*rac))
344 rbc(:) = rac(:) - rab(:)
345 dbc = sqrt(sum(rbc*rbc))
346 IF ((maxval(set_radius_a(:)) + core_radius < dac) .OR. &
347 (maxval(set_radius_b(:)) + core_radius < dbc)) THEN
348 cycle
349 END IF
350
351 DO iset = 1, nseta
352 IF (set_radius_a(iset) + core_radius < dac) cycle
353 ncoa = npgfa(iset)*ncoset(la_max(iset))
354 sgfa = first_sgfa(1, iset)
355 DO jset = 1, nsetb
356 IF (set_radius_b(jset) + core_radius < dbc) cycle
357 ncob = npgfb(jset)*ncoset(lb_max(jset))
358 sgfb = first_sgfb(1, jset)
359 IF (set_radius_a(iset) + set_radius_b(jset) < dab) cycle
360 rab2 = dab*dab
361 rac2 = dac*dac
362 rbc2 = dbc*dbc
363 nij = jset + (iset - 1)*maxnset
364 ! *** Calculate the GTH pseudo potential forces ***
365 IF (doat) THEN
366 atk0 = f0*sum(hab(1:ncoa, 1:ncob, nij)*pab(1:ncoa, 1:ncob, nij))
367 END IF
368 IF (calculate_forces) THEN
369 na_plus = npgfa(iset)*ncoset(la_max(iset) + nder)
370 nb_plus = npgfb(jset)*ncoset(lb_max(jset))
371 ALLOCATE (habd(na_plus, nb_plus))
372 habd = 0._dp
373 CALL verfc( &
374 la_max(iset) + nder, npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
375 lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
376 alpha_c, core_radius, zeta_c, core_charge, &
377 rab, rab2, rac, rac2, rbc2, hab(:, :, nij), verf, vnuc, ff(0:), &
378 nder, habd)
379
380 ! *** The derivatives w.r.t. atomic center c are ***
381 ! *** calculated using the translational invariance ***
382 ! *** of the first derivatives ***
383 CALL verfc_force(habd, pab(:, :, nij), force_a, force_b, nder, &
384 la_max(iset), la_min(iset), npgfa(iset), zeta(:, iset), &
385 lb_max(jset), lb_min(jset), npgfb(jset), zetb(:, jset), rab)
386
387 DEALLOCATE (habd)
388
389 force_thread(1, iatom) = force_thread(1, iatom) + f0*force_a(1)
390 force_thread(2, iatom) = force_thread(2, iatom) + f0*force_a(2)
391 force_thread(3, iatom) = force_thread(3, iatom) + f0*force_a(3)
392
393 force_thread(1, jatom) = force_thread(1, jatom) + f0*force_b(1)
394 force_thread(2, jatom) = force_thread(2, jatom) + f0*force_b(2)
395 force_thread(3, jatom) = force_thread(3, jatom) + f0*force_b(3)
396
397 force_thread(1, katom) = force_thread(1, katom) - f0*force_a(1) - f0*force_b(1)
398 force_thread(2, katom) = force_thread(2, katom) - f0*force_a(2) - f0*force_b(2)
399 force_thread(3, katom) = force_thread(3, katom) - f0*force_a(3) - f0*force_b(3)
400
401 IF (use_virial) THEN
402 CALL virial_pair_force(pv_thread, f0, force_a, rac)
403 CALL virial_pair_force(pv_thread, f0, force_b, rbc)
404 END IF
405 ELSE
406 CALL verfc( &
407 la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
408 lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
409 alpha_c, core_radius, zeta_c, core_charge, &
410 rab, rab2, rac, rac2, rbc2, hab(:, :, nij), verf, vnuc, ff(0:))
411 END IF
412 ! calculate atomic contributions
413 IF (doat) THEN
414 atk1 = f0*sum(hab(1:ncoa, 1:ncob, nij)*pab(1:ncoa, 1:ncob, nij))
415 at_thread(katom) = at_thread(katom) + (atk1 - atk0)
416 END IF
417 END DO
418 END DO
419 END DO
420 END DO
421 ! *** Contract nuclear attraction integrals
422 DO iset = 1, nseta
423 ncoa = npgfa(iset)*ncoset(la_max(iset))
424 sgfa = first_sgfa(1, iset)
425 DO jset = 1, nsetb
426 ncob = npgfb(jset)*ncoset(lb_max(jset))
427 sgfb = first_sgfb(1, jset)
428 nij = jset + (iset - 1)*maxnset
429!$ hash2 = MOD((iset - 1)*nsetb + jset, nlock) + 1
430!$ hash = MOD(hash1 + hash2, nlock) + 1
431 work(1:ncoa, 1:nsgfb(jset)) = matmul(hab(1:ncoa, 1:ncob, nij), &
432 sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
433!$ CALL omp_set_lock(locks(hash))
434 IF (iatom <= jatom) THEN
435 h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
436 h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
437 matmul(transpose(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
438 ELSE
439 h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
440 h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
441 matmul(transpose(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
442 END IF
443!$ CALL omp_unset_lock(locks(hash))
444 END DO
445 END DO
446
447 END DO
448
449 DEALLOCATE (hab, work, verf, vnuc, ff)
450 IF (calculate_forces .OR. doat) THEN
451 DEALLOCATE (pab)
452 END IF
453
454!$OMP DO
455!$ DO lock_num = 1, nlock
456!$ call omp_destroy_lock(locks(lock_num))
457!$ END DO
458!$OMP END DO
459
460!$OMP SINGLE
461!$ DEALLOCATE (locks)
462!$OMP END SINGLE NOWAIT
463
464!$OMP END PARALLEL
465
466 CALL neighbor_list_iterator_release(ap_iterator)
467
468 DEALLOCATE (basis_set_list)
469
470 IF (calculate_forces .OR. doat) THEN
471 ! *** If LSD, then recover alpha density and beta density ***
472 ! *** from the total density (1) and the spin density (2) ***
473 IF (SIZE(matrix_p, 1) == 2) THEN
474 DO img = 1, nimages
475 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
476 alpha_scalar=0.5_dp, beta_scalar=0.5_dp)
477 CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
478 alpha_scalar=-1.0_dp, beta_scalar=1.0_dp)
479 END DO
480 END IF
481 END IF
482
483 IF (calculate_forces) THEN
484 CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
485!$OMP DO
486 DO iatom = 1, natom
487 atom_a = atom_of_kind(iatom)
488 ikind = kind_of(iatom)
489 force(ikind)%all_potential(:, atom_a) = force(ikind)%all_potential(:, atom_a) + force_thread(:, iatom)
490 END DO
491!$OMP END DO
492 END IF
493 IF (doat) THEN
494 atcore(1:natom) = atcore(1:natom) + at_thread(1:natom)
495 END IF
496
497 IF (calculate_forces .AND. use_virial) THEN
498 virial%pv_ppl = virial%pv_ppl + pv_thread
499 virial%pv_virial = virial%pv_virial + pv_thread
500 END IF
501
502 CALL timestop(handle)
503
504 END SUBROUTINE build_core_ae
505
506! **************************************************************************************************
507!> \brief ...
508!> \param habd ...
509!> \param pab ...
510!> \param fa ...
511!> \param fb ...
512!> \param nder ...
513!> \param la_max ...
514!> \param la_min ...
515!> \param npgfa ...
516!> \param zeta ...
517!> \param lb_max ...
518!> \param lb_min ...
519!> \param npgfb ...
520!> \param zetb ...
521!> \param rab ...
522! **************************************************************************************************
523 SUBROUTINE verfc_force(habd, pab, fa, fb, nder, la_max, la_min, npgfa, zeta, lb_max, lb_min, npgfb, zetb, rab)
524
525 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: habd, pab
526 REAL(kind=dp), DIMENSION(3), INTENT(OUT) :: fa, fb
527 INTEGER, INTENT(IN) :: nder, la_max, la_min, npgfa
528 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: zeta
529 INTEGER, INTENT(IN) :: lb_max, lb_min, npgfb
530 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: zetb
531 REAL(kind=dp), DIMENSION(3), INTENT(IN) :: rab
532
533 INTEGER :: ic_a, ic_b, icam1, icam2, icam3, icap1, &
534 icap2, icap3, icax, icbm1, icbm2, &
535 icbm3, icbx, icoa, icob, ipgfa, ipgfb, &
536 na, nap, nb
537 INTEGER, DIMENSION(3) :: la, lb
538 REAL(kind=dp) :: zax2, zbx2
539
540 fa = 0.0_dp
541 fb = 0.0_dp
542
543 na = ncoset(la_max)
544 nap = ncoset(la_max + nder)
545 nb = ncoset(lb_max)
546 DO ipgfa = 1, npgfa
547 zax2 = zeta(ipgfa)*2.0_dp
548 DO ipgfb = 1, npgfb
549 zbx2 = zetb(ipgfb)*2.0_dp
550 DO ic_a = ncoset(la_min - 1) + 1, ncoset(la_max)
551 la(1:3) = indco(1:3, ic_a)
552 icap1 = coset(la(1) + 1, la(2), la(3))
553 icap2 = coset(la(1), la(2) + 1, la(3))
554 icap3 = coset(la(1), la(2), la(3) + 1)
555 icam1 = coset(la(1) - 1, la(2), la(3))
556 icam2 = coset(la(1), la(2) - 1, la(3))
557 icam3 = coset(la(1), la(2), la(3) - 1)
558 icoa = ic_a + (ipgfa - 1)*na
559 icax = (ipgfa - 1)*nap
560
561 DO ic_b = ncoset(lb_min - 1) + 1, ncoset(lb_max)
562 lb(1:3) = indco(1:3, ic_b)
563 icbm1 = coset(lb(1) - 1, lb(2), lb(3))
564 icbm2 = coset(lb(1), lb(2) - 1, lb(3))
565 icbm3 = coset(lb(1), lb(2), lb(3) - 1)
566 icob = ic_b + (ipgfb - 1)*nb
567 icbx = (ipgfb - 1)*nb
568
569 fa(1) = fa(1) - pab(icoa, icob)*(-zax2*habd(icap1 + icax, icob) + &
570 REAL(la(1), kind=dp)*habd(icam1 + icax, icob))
571 fa(2) = fa(2) - pab(icoa, icob)*(-zax2*habd(icap2 + icax, icob) + &
572 REAL(la(2), kind=dp)*habd(icam2 + icax, icob))
573 fa(3) = fa(3) - pab(icoa, icob)*(-zax2*habd(icap3 + icax, icob) + &
574 REAL(la(3), kind=dp)*habd(icam3 + icax, icob))
575
576 fb(1) = fb(1) - pab(icoa, icob)*( &
577 -zbx2*(habd(icap1 + icax, icob) - rab(1)*habd(ic_a + icax, icob)) + &
578 REAL(lb(1), kind=dp)*habd(ic_a + icax, icbm1 + icbx))
579 fb(2) = fb(2) - pab(icoa, icob)*( &
580 -zbx2*(habd(icap2 + icax, icob) - rab(2)*habd(ic_a + icax, icob)) + &
581 REAL(lb(2), kind=dp)*habd(ic_a + icax, icbm2 + icbx))
582 fb(3) = fb(3) - pab(icoa, icob)*( &
583 -zbx2*(habd(icap3 + icax, icob) - rab(3)*habd(ic_a + icax, icob)) + &
584 REAL(lb(3), kind=dp)*habd(ic_a + icax, icbm3 + icbx))
585
586 END DO ! ic_b
587 END DO ! ic_a
588 END DO ! ipgfb
589 END DO ! ipgfa
590
591 END SUBROUTINE verfc_force
592
593! **************************************************************************************************
594!> \brief Integrals = -Z*erfc(a*r)/r
595!> \param matrix_h ...
596!> \param matrix_p ...
597!> \param qs_kind_set ...
598!> \param atomic_kind_set ...
599!> \param particle_set ...
600!> \param calpha ...
601!> \param ccore ...
602!> \param eps_core_charge ...
603!> \param sab_orb ...
604!> \param sac_ae ...
605!> \param atcore ...
606! **************************************************************************************************
607 SUBROUTINE build_erfc(matrix_h, matrix_p, qs_kind_set, atomic_kind_set, particle_set, &
608 calpha, ccore, eps_core_charge, sab_orb, sac_ae, atcore)
609
610 TYPE(dbcsr_p_type) :: matrix_h
611 TYPE(dbcsr_p_type), DIMENSION(:) :: matrix_p
612 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
613 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
614 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
615 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: calpha, ccore
616 REAL(kind=dp), INTENT(IN) :: eps_core_charge
617 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
618 POINTER :: sab_orb, sac_ae
619 REAL(kind=dp), DIMENSION(:), INTENT(INOUT), &
620 OPTIONAL :: atcore
621
622 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_erfc'
623
624 INTEGER :: handle, iatom, icol, ikind, img, irow, iset, jatom, jkind, jset, katom, kkind, &
625 ldai, ldsab, maxco, maxl, maxnset, maxsgf, mepos, na_plus, natom, nb_plus, ncoa, ncob, &
626 nij, nkind, nseta, nsetb, nthread, sgfa, sgfb, slot
627 INTEGER, DIMENSION(3) :: cellind
628 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
629 npgfb, nsgfa, nsgfb
630 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
631 LOGICAL :: doat, found
632 REAL(kind=dp) :: alpha_c, atk0, atk1, core_charge, &
633 core_radius, dab, dac, dbc, f0, rab2, &
634 rac2, rbc2, zeta_c
635 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ff
636 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: habd, work
637 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: hab, pab, verf, vnuc
638 REAL(kind=dp), DIMENSION(3) :: rab, rac, rbc
639 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
640 REAL(kind=dp), DIMENSION(:, :), POINTER :: h_block, p_block, rpgfa, rpgfb, sphi_a, &
641 sphi_b, zeta, zetb
642 TYPE(neighbor_list_iterator_p_type), &
643 DIMENSION(:), POINTER :: ap_iterator
644 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
645 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
646 TYPE(all_potential_type), POINTER :: all_potential
647 REAL(kind=dp), DIMENSION(SIZE(particle_set)) :: at_thread
648 TYPE(sgp_potential_type), POINTER :: sgp_potential
649
650!$ INTEGER(kind=omp_lock_kind), &
651!$ ALLOCATABLE, DIMENSION(:) :: locks
652!$ INTEGER :: lock_num, hash, hash1, hash2
653!$ INTEGER(KIND=int_8) :: iatom8
654!$ INTEGER, PARAMETER :: nlock = 501
655
656 mark_used(int_8)
657
658 CALL timeset(routinen, handle)
659
660 nkind = SIZE(atomic_kind_set)
661 natom = SIZE(particle_set)
662
663 doat = PRESENT(atcore)
664
665 IF (doat) THEN
666 IF (SIZE(matrix_p, 1) == 2) THEN
667 CALL dbcsr_add(matrix_p(1)%matrix, matrix_p(2)%matrix, &
668 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
669 CALL dbcsr_add(matrix_p(2)%matrix, matrix_p(1)%matrix, &
670 alpha_scalar=-2.0_dp, beta_scalar=1.0_dp)
671 END IF
672 END IF
673
674 at_thread = 0.0_dp
675
676 ALLOCATE (basis_set_list(nkind))
677 DO ikind = 1, nkind
678 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set_a)
679 IF (ASSOCIATED(basis_set_a)) THEN
680 basis_set_list(ikind)%gto_basis_set => basis_set_a
681 ELSE
682 NULLIFY (basis_set_list(ikind)%gto_basis_set)
683 END IF
684 END DO
685
686 CALL get_qs_kind_set(qs_kind_set, &
687 maxco=maxco, maxlgto=maxl, maxsgf=maxsgf, maxnset=maxnset)
688 CALL init_orbital_pointers(maxl + 1)
689 ldsab = max(maxco, maxsgf)
690 ldai = ncoset(maxl + 1)
691
692 nthread = 1
693!$ nthread = omp_get_max_threads()
694
695 ! iterator for basis/potential list
696 CALL neighbor_list_iterator_create(ap_iterator, sac_ae, search=.true., nthread=nthread)
697
698!$OMP PARALLEL &
699!$OMP DEFAULT (NONE) &
700!$OMP SHARED (ap_iterator, basis_set_list, &
701!$OMP matrix_h, matrix_p, atomic_kind_set, qs_kind_set, particle_set, &
702!$OMP sab_orb, sac_ae, nthread, ncoset, nkind, calpha, ccore, eps_core_charge, &
703!$OMP slot, ldsab, maxnset, ldai, maxl, maxco, doat, locks, natom) &
704!$OMP PRIVATE (ikind, jkind, iatom, jatom, rab, basis_set_a, basis_set_b, &
705!$OMP first_sgfa, la_max, la_min, npgfa, nsgfa, sphi_a, lock_num, &
706!$OMP zeta, first_sgfb, lb_max, lb_min, npgfb, nsetb, rpgfb, set_radius_b, sphi_b, &
707!$OMP zetb, zeta_c, alpha_c, core_charge, dab, irow, icol, h_block, found, iset, ncoa, &
708!$OMP sgfa, jset, ncob, sgfb, nsgfb, p_block, work, pab, hab, kkind, nseta, &
709!$OMP rac, dac, rbc, rab2, rac2, rbc2, dbc, na_plus, nb_plus, verf, vnuc, &
710!$OMP set_radius_a, core_radius, rpgfa, mepos, &
711!$OMP atk0, atk1, habd, f0, katom, cellind, img, nij, ff, &
712!$OMP sgp_potential, all_potential, hash, hash1, hash2, iatom8) &
713!$OMP REDUCTION (+ : at_thread )
714
715!$OMP SINGLE
716!$ ALLOCATE (locks(nlock))
717!$OMP END SINGLE
718
719!$OMP DO
720!$ DO lock_num = 1, nlock
721!$ call omp_init_lock(locks(lock_num))
722!$ END DO
723!$OMP END DO
724
725 mepos = 0
726!$ mepos = omp_get_thread_num()
727
728 ALLOCATE (hab(ldsab, ldsab, maxnset*maxnset), work(ldsab, ldsab))
729 ALLOCATE (verf(ldai, ldai, 2*maxl + 1), vnuc(ldai, ldai, 2*maxl + 1), ff(0:2*maxl))
730 IF (doat) THEN
731 ALLOCATE (pab(maxco, maxco, maxnset*maxnset))
732 END IF
733
734!$OMP DO SCHEDULE(GUIDED)
735 DO slot = 1, sab_orb(1)%nl_size
736
737 ikind = sab_orb(1)%nlist_task(slot)%ikind
738 jkind = sab_orb(1)%nlist_task(slot)%jkind
739 iatom = sab_orb(1)%nlist_task(slot)%iatom
740 jatom = sab_orb(1)%nlist_task(slot)%jatom
741 cellind(:) = sab_orb(1)%nlist_task(slot)%cell(:)
742 rab(1:3) = sab_orb(1)%nlist_task(slot)%r(1:3)
743
744 basis_set_a => basis_set_list(ikind)%gto_basis_set
745 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
746 basis_set_b => basis_set_list(jkind)%gto_basis_set
747 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
748!$ iatom8 = INT(iatom - 1, int_8)*INT(natom, int_8) + INT(jatom, int_8)
749!$ hash1 = INT(MOD(iatom8, INT(nlock, int_8)) + 1)
750 ! basis ikind
751 first_sgfa => basis_set_a%first_sgf
752 la_max => basis_set_a%lmax
753 la_min => basis_set_a%lmin
754 npgfa => basis_set_a%npgf
755 nseta = basis_set_a%nset
756 nsgfa => basis_set_a%nsgf_set
757 rpgfa => basis_set_a%pgf_radius
758 set_radius_a => basis_set_a%set_radius
759 sphi_a => basis_set_a%sphi
760 zeta => basis_set_a%zet
761 ! basis jkind
762 first_sgfb => basis_set_b%first_sgf
763 lb_max => basis_set_b%lmax
764 lb_min => basis_set_b%lmin
765 npgfb => basis_set_b%npgf
766 nsetb = basis_set_b%nset
767 nsgfb => basis_set_b%nsgf_set
768 rpgfb => basis_set_b%pgf_radius
769 set_radius_b => basis_set_b%set_radius
770 sphi_b => basis_set_b%sphi
771 zetb => basis_set_b%zet
772
773 dab = sqrt(sum(rab*rab))
774 img = 1
775
776 ! *** Use the symmetry of the first derivatives ***
777 IF (iatom == jatom) THEN
778 f0 = 1.0_dp
779 ELSE
780 f0 = 2.0_dp
781 END IF
782
783 ! *** Create matrix blocks for a new matrix block column ***
784 IF (iatom <= jatom) THEN
785 irow = iatom
786 icol = jatom
787 ELSE
788 irow = jatom
789 icol = iatom
790 END IF
791 NULLIFY (h_block)
792 CALL dbcsr_get_block_p(matrix=matrix_h%matrix, &
793 row=irow, col=icol, block=h_block, found=found)
794 IF (doat) THEN
795 NULLIFY (p_block)
796 CALL dbcsr_get_block_p(matrix=matrix_p(1)%matrix, &
797 row=irow, col=icol, block=p_block, found=found)
798 cpassert(ASSOCIATED(p_block))
799 ! *** Decontract density matrix block ***
800 DO iset = 1, nseta
801 ncoa = npgfa(iset)*ncoset(la_max(iset))
802 sgfa = first_sgfa(1, iset)
803 DO jset = 1, nsetb
804 ncob = npgfb(jset)*ncoset(lb_max(jset))
805 sgfb = first_sgfb(1, jset)
806 nij = jset + (iset - 1)*maxnset
807 ! *** Decontract density matrix block ***
808 IF (iatom <= jatom) THEN
809 work(1:ncoa, 1:nsgfb(jset)) = matmul(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
810 p_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1))
811 ELSE
812 work(1:ncoa, 1:nsgfb(jset)) = matmul(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
813 transpose(p_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1)))
814 END IF
815 pab(1:ncoa, 1:ncob, nij) = matmul(work(1:ncoa, 1:nsgfb(jset)), &
816 transpose(sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1)))
817 END DO
818 END DO
819 END IF
820
821 ! loop over all kinds of atoms
822 hab = 0._dp
823 DO kkind = 1, nkind
824 CALL get_qs_kind(qs_kind_set(kkind), zeff=zeta_c)
825 alpha_c = calpha(kkind)
826 core_charge = ccore(kkind)
827 core_radius = exp_radius(0, alpha_c, eps_core_charge, core_charge)
828 core_radius = max(core_radius, 10.0_dp)
829
830 CALL nl_set_sub_iterator(ap_iterator, ikind, kkind, iatom, mepos=mepos)
831
832 DO WHILE (nl_sub_iterate(ap_iterator, mepos=mepos) == 0)
833 CALL get_iterator_info(ap_iterator, jatom=katom, r=rac, mepos=mepos)
834
835 dac = sqrt(sum(rac*rac))
836 rbc(:) = rac(:) - rab(:)
837 dbc = sqrt(sum(rbc*rbc))
838 IF ((maxval(set_radius_a(:)) + core_radius < dac) .OR. &
839 (maxval(set_radius_b(:)) + core_radius < dbc)) THEN
840 cycle
841 END IF
842
843 DO iset = 1, nseta
844 IF (set_radius_a(iset) + core_radius < dac) cycle
845 ncoa = npgfa(iset)*ncoset(la_max(iset))
846 sgfa = first_sgfa(1, iset)
847 DO jset = 1, nsetb
848 IF (set_radius_b(jset) + core_radius < dbc) cycle
849 ncob = npgfb(jset)*ncoset(lb_max(jset))
850 sgfb = first_sgfb(1, jset)
851 IF (set_radius_a(iset) + set_radius_b(jset) < dab) cycle
852 rab2 = dab*dab
853 rac2 = dac*dac
854 rbc2 = dbc*dbc
855 nij = jset + (iset - 1)*maxnset
856 IF (doat) THEN
857 atk0 = f0*sum(hab(1:ncoa, 1:ncob, nij)*pab(1:ncoa, 1:ncob, nij))
858 END IF
859 !
860 CALL verfc( &
861 la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
862 lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
863 alpha_c, core_radius, zeta_c, core_charge, &
864 rab, rab2, rac, rac2, rbc2, hab(:, :, nij), verf, vnuc, ff(0:))
865 !
866 IF (doat) THEN
867 atk1 = f0*sum(hab(1:ncoa, 1:ncob, nij)*pab(1:ncoa, 1:ncob, nij))
868 at_thread(katom) = at_thread(katom) + (atk1 - atk0)
869 END IF
870 END DO
871 END DO
872 END DO
873 END DO
874 ! *** Contract nuclear attraction integrals
875 DO iset = 1, nseta
876 ncoa = npgfa(iset)*ncoset(la_max(iset))
877 sgfa = first_sgfa(1, iset)
878 DO jset = 1, nsetb
879 ncob = npgfb(jset)*ncoset(lb_max(jset))
880 sgfb = first_sgfb(1, jset)
881 nij = jset + (iset - 1)*maxnset
882!$ hash2 = MOD((iset - 1)*nsetb + jset, nlock) + 1
883!$ hash = MOD(hash1 + hash2, nlock) + 1
884 work(1:ncoa, 1:nsgfb(jset)) = matmul(hab(1:ncoa, 1:ncob, nij), &
885 sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
886!$ CALL omp_set_lock(locks(hash))
887 IF (iatom <= jatom) THEN
888 h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
889 h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
890 matmul(transpose(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
891 ELSE
892 h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
893 h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
894 matmul(transpose(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
895 END IF
896!$ CALL omp_unset_lock(locks(hash))
897 END DO
898 END DO
899
900 END DO
901
902 DEALLOCATE (hab, work, verf, vnuc, ff)
903
904!$OMP DO
905!$ DO lock_num = 1, nlock
906!$ call omp_destroy_lock(locks(lock_num))
907!$ END DO
908!$OMP END DO
909
910!$OMP SINGLE
911!$ DEALLOCATE (locks)
912!$OMP END SINGLE NOWAIT
913
914!$OMP END PARALLEL
915
916 CALL neighbor_list_iterator_release(ap_iterator)
917
918 DEALLOCATE (basis_set_list)
919
920 IF (doat) THEN
921 ! *** If LSD, then recover alpha density and beta density ***
922 ! *** from the total density (1) and the spin density (2) ***
923 IF (SIZE(matrix_p, 1) == 2) THEN
924 CALL dbcsr_add(matrix_p(1)%matrix, matrix_p(2)%matrix, &
925 alpha_scalar=0.5_dp, beta_scalar=0.5_dp)
926 CALL dbcsr_add(matrix_p(2)%matrix, matrix_p(1)%matrix, &
927 alpha_scalar=-1.0_dp, beta_scalar=1.0_dp)
928 END IF
929 END IF
930
931 IF (doat) THEN
932 atcore(1:natom) = atcore(1:natom) + at_thread(1:natom)
933 END IF
934
935 CALL timestop(handle)
936
937 END SUBROUTINE build_erfc
938
939! **************************************************************************************************
940
941END MODULE core_ae
external_potential_types::get_potential
Definition external_potential_types.F:276
qs_neighbor_list_types::nl_sub_iterate
Definition qs_neighbor_list_types.F:96
ai_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::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:609
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:693
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition kinds.F:54
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
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, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:879
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::neighbor_list_iterator_create
subroutine, public neighbor_list_iterator_create(iterator_set, nl, search, nthread)
Neighbor list iterator functions.
Definition qs_neighbor_list_types.F:165
qs_neighbor_list_types::nl_set_sub_iterator
subroutine, public nl_set_sub_iterator(iterator_set, ikind, jkind, iatom, mepos)
...
Definition qs_neighbor_list_types.F:288
qs_neighbor_list_types::neighbor_list_iterator_release
subroutine, public neighbor_list_iterator_release(iterator_set)
...
Definition qs_neighbor_list_types.F:251
qs_neighbor_list_types::get_iterator_info
subroutine, public get_iterator_info(iterator_set, mepos, ikind, jkind, nkind, ilist, nlist, inode, nnode, iatom, jatom, r, cell)
...
Definition qs_neighbor_list_types.F:549
virial_methods
Definition virial_methods.F:12
virial_methods::virial_pair_force
pure subroutine, public virial_pair_force(pv_virial, f0, force, rab)
Computes the contribution to the stress tensor from two-body pair-wise forces.
Definition virial_methods.F:142
virial_types
Definition virial_types.F:13
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:94
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
external_potential_types::all_potential_type
Definition external_potential_types.F:70
external_potential_types::sgp_potential_type
Definition external_potential_types.F:172
particle_types::particle_type
Definition particle_types.F:35
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_neighbor_list_types::neighbor_list_iterator_p_type
Definition qs_neighbor_list_types.F:117
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
virial_types::virial_type
Definition virial_types.F:26