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lri_environment_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief contains the types and subroutines for dealing with the lri_env
10!> lri : local resolution of the identity
11!> \par History
12!> created JGH [08.2012]
13!> Dorothea Golze [02.2014] (1) extended, re-structured, cleaned
14!> (2) debugged
15!> \authors JGH
16!> Dorothea Golze
17! **************************************************************************************************
18MODULE lri_environment_types
19 USE atomic_kind_types, ONLY: atomic_kind_type,&
20 get_atomic_kind
21 USE basis_set_types, ONLY: deallocate_gto_basis_set,&
22 gto_basis_set_p_type,&
23 gto_basis_set_type
24 USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
25 USE dbcsr_api, ONLY: dbcsr_p_type
26 USE kinds, ONLY: int_8,&
27 dp,&
28 sp
29 USE mathlib, ONLY: pswitch
30 USE qs_neighbor_list_types, ONLY: get_iterator_info,&
31 neighbor_list_iterate,&
32 neighbor_list_iterator_create,&
33 neighbor_list_iterator_p_type,&
34 neighbor_list_iterator_release,&
35 neighbor_list_set_p_type,&
36 release_neighbor_list_sets
37 USE qs_o3c_types, ONLY: o3c_container_type,&
38 release_o3c_container
39#include "./base/base_uses.f90"
40
41 IMPLICIT NONE
42
43 PRIVATE
44
45! **************************************************************************************************
46! Integral container
47 TYPE carray
48 INTEGER :: compression
49 REAL(kind=dp), DIMENSION(:), POINTER :: cdp
50 REAL(kind=sp), DIMENSION(:), POINTER :: csp
51 INTEGER(INT_8), DIMENSION(:), POINTER :: cip
52 END TYPE carray
53 TYPE int_container
54 INTEGER :: na, nb, nc
55 TYPE(carray), DIMENSION(:), POINTER :: ca
56 END TYPE int_container
57! **************************************************************************************************
58 TYPE lri_rhoab_type
59 ! number of spherical basis functions (a)
60 INTEGER :: nba
61 ! number of spherical basis functions (b)
62 INTEGER :: nbb
63 ! number of spherical fit basis functions (ai)
64 INTEGER :: nfa
65 ! number of spherical fit basis functions (bi)
66 INTEGER :: nfb
67 ! expansion coeffs for RI density
68 REAL(kind=dp), DIMENSION(:), POINTER :: avec
69 REAL(kind=dp), DIMENSION(:), POINTER :: aveca
70 REAL(kind=dp), DIMENSION(:), POINTER :: avecb
71 ! projection coeffs for RI density: SUM_ab (ab,i)*Pab
72 REAL(kind=dp), DIMENSION(:), POINTER :: tvec
73 REAL(kind=dp), DIMENSION(:), POINTER :: tveca
74 REAL(kind=dp), DIMENSION(:), POINTER :: tvecb
75 ! integral (ai) * sinv * tvec
76 REAL(kind=dp) :: nst
77 REAL(kind=dp) :: nsta
78 REAL(kind=dp) :: nstb
79 ! Lagrange parameter
80 REAL(kind=dp) :: lambda
81 REAL(kind=dp) :: lambdaa
82 REAL(kind=dp) :: lambdab
83 ! Charge of pair density
84 REAL(kind=dp) :: charge
85 REAL(kind=dp) :: chargea
86 REAL(kind=dp) :: chargeb
87 END TYPE lri_rhoab_type
88
89! **************************************************************************************************
90
91 TYPE lri_int_type
92 ! whether to calculate force for pair
93 LOGICAL :: calc_force_pair
94 ! number of spherical basis functions (a)
95 INTEGER :: nba
96 ! number of spherical basis functions (b)
97 INTEGER :: nbb
98 ! number of spherical fit basis functions (ai)
99 INTEGER :: nfa
100 ! number of spherical fit basis functions (bi)
101 INTEGER :: nfb
102 ! condition number of overlap matrix
103 REAL(kind=dp) :: cond_num
104 ! integrals (a,b,ai)
105 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: abaint
106 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: abascr
107 ! integrals (a,b,b)
108 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: abbint
109 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: abbscr
110 ! compressed aba integrals
111 TYPE(int_container) :: cabai
112 ! compressed abb integrals
113 TYPE(int_container) :: cabbi
114 ! integrals (da/dA,b,dai/dA)
115 REAL(kind=dp), DIMENSION(:, :, :, :), ALLOCATABLE :: dabdaint
116 ! integrals (da/dA,b,bi)
117 REAL(kind=dp), DIMENSION(:, :, :, :), ALLOCATABLE :: dabbint
118 ! integrals (a,b)
119 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: soo
120 ! derivative d(a,b)/dA
121 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: dsoo
122 ! integrals (ai,bi)
123 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: sab
124 ! derivative d(ai,bi)/dA
125 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: dsab
126 ! inverse of integrals (ai,bi)
127 REAL(kind=dp), DIMENSION(:, :), POINTER :: sinv
128 ! integral (ai) / (bi), dim(1..nfa,nfa+1..nfa+nfb)
129 REAL(kind=dp), DIMENSION(:), POINTER :: n
130 ! sinv * (ai)
131 REAL(kind=dp), DIMENSION(:), POINTER :: sn
132 ! (ai) * sinv * (ai)
133 REAL(kind=dp) :: nsn
134 ! distant pair approximation
135 LOGICAL :: lrisr
136 LOGICAL :: lriff
137 REAL(kind=dp) :: wsr, wff, dwsr, dwff
138 REAL(kind=dp), DIMENSION(:, :), POINTER :: asinv, bsinv
139 REAL(kind=dp), DIMENSION(:), POINTER :: na, nb
140 REAL(kind=dp), DIMENSION(:), POINTER :: sna, snb
141 REAL(kind=dp) :: nsna, nsnb
142 !
143 ! dmax: max deviation for integrals of primitive gtos; for debugging
144 ! dmax for overlap integrals (ai,bi); fit bas
145 REAL(kind=dp) :: dmax_ab
146 ! dmax for overlap integrals (a,b); orb bas
147 REAL(kind=dp) :: dmax_oo
148 ! dmax for integrals (a,b,ai)
149 REAL(kind=dp) :: dmax_aba
150 ! dmax for integrals (a,b,bi)
151 REAL(kind=dp) :: dmax_abb
152 END TYPE lri_int_type
153
154 TYPE lri_int_rho_type
155 ! integrals (aa,bb), orb basis
156 REAL(kind=dp), DIMENSION(:, :, :, :), POINTER :: soaabb
157 ! dmax for (aa,bb) integrals; for debugging
158 REAL(kind=dp) :: dmax_aabb
159 END TYPE lri_int_rho_type
160
161 TYPE lri_node_type
162 INTEGER :: nnode = 0
163 TYPE(lri_int_type), DIMENSION(:), POINTER :: lri_int => null()
164 TYPE(lri_int_rho_type), DIMENSION(:), POINTER :: lri_int_rho => null()
165 TYPE(lri_rhoab_type), DIMENSION(:), POINTER :: lri_rhoab => null()
166 END TYPE lri_node_type
167
168 TYPE lri_atom_type
169 INTEGER :: natom = 0
170 TYPE(lri_node_type), DIMENSION(:), POINTER :: lri_node => null()
171 END TYPE lri_atom_type
172
173 TYPE lri_list_type
174 INTEGER :: nkind = 0
175 TYPE(lri_atom_type), DIMENSION(:), POINTER :: lri_atom => null()
176 END TYPE lri_list_type
177
178 TYPE lri_list_p_type
179 TYPE(lri_list_type), POINTER :: lri_list => null()
180 END TYPE lri_list_p_type
181
182! **************************************************************************************************
183
184 TYPE lri_bas_type
185 INTEGER, DIMENSION(:, :, :), POINTER :: orb_index
186 INTEGER, DIMENSION(:, :, :), POINTER :: ri_index
187 ! integral of ri basis fbas
188 REAL(kind=dp), DIMENSION(:), POINTER :: int_fbas
189 ! self overlap ri basis
190 REAL(kind=dp), DIMENSION(:, :), POINTER :: ri_ovlp
191 ! inverse of self overlap ri basis
192 REAL(kind=dp), DIMENSION(:, :), POINTER :: ri_ovlp_inv
193 ! self overlap orb basis
194 REAL(kind=dp), DIMENSION(:, :), POINTER :: orb_ovlp
195 ! self overlap (a,a,fa)
196 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: ovlp3
197 ! contraction matrix for SHG integrals ri basis
198 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: scon_ri
199 ! contraction matrix for SHG integrals orb basis
200 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: scon_orb
201 ! contraction matrix for SHG integrals aba/abb
202 REAL(kind=dp), DIMENSION(:, :, :, :), POINTER :: scon_mix
203 END TYPE lri_bas_type
204
205! **************************************************************************************************
206
207 TYPE lri_clebsch_gordon_type
208 ! Clebsch-Gordon (CG) coefficients
209 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: cg_coeff
210 ! list of non-zero CG coefficients
211 INTEGER, DIMENSION(:, :, :), POINTER :: cg_none0_list
212 ! number of non-zero CG coefficients
213 INTEGER, DIMENSION(:, :), POINTER :: ncg_none0
214 END TYPE lri_clebsch_gordon_type
215
216! **************************************************************************************************
217
218 TYPE lri_ppl_type
219 ! integrals Vppl*fbas (potential*fit basis) dim(natom,nsgf)
220 REAL(kind=dp), DIMENSION(:, :), POINTER :: v_int
221 END TYPE lri_ppl_type
222
223 TYPE lri_ppl_int_type
224 TYPE(lri_ppl_type), DIMENSION(:), POINTER :: lri_ppl
225 REAL(kind=dp) :: ecore_pp_ri
226 END TYPE lri_ppl_int_type
227
228! **************************************************************************************************
229
230 TYPE ri_fit_type
231 INTEGER, DIMENSION(:, :), POINTER :: bas_ptr
232 REAL(kind=dp), DIMENSION(:), POINTER :: nvec
233 REAL(kind=dp), DIMENSION(:), POINTER :: rm1n
234 REAL(kind=dp), DIMENSION(:, :), POINTER :: tvec
235 REAL(kind=dp), DIMENSION(:, :), POINTER :: rm1t
236 REAL(kind=dp), DIMENSION(:, :), POINTER :: avec
237 REAL(kind=dp), DIMENSION(:, :), POINTER :: fout
238 REAL(kind=dp) :: ntrm1n
239 REAL(kind=dp), DIMENSION(2) :: ftrm1n
240 REAL(kind=dp), DIMENSION(2) :: echarge
241 REAL(kind=dp), DIMENSION(2) :: lambda
242 END TYPE ri_fit_type
243
244! **************************************************************************************************
245 TYPE wmat_type
246 REAL(kind=dp), DIMENSION(:, :), POINTER :: mat
247 END TYPE wmat_type
248 TYPE wbas_type
249 REAL(kind=dp), DIMENSION(:), POINTER :: vec
250 END TYPE wbas_type
251! **************************************************************************************************
252 TYPE stat_type
253 REAL(kind=dp) :: pairs_tt
254 REAL(kind=dp) :: pairs_sr
255 REAL(kind=dp) :: pairs_ff
256 REAL(kind=dp) :: overlap_error
257 REAL(kind=dp) :: rho_tt
258 REAL(kind=dp) :: rho_sr
259 REAL(kind=dp) :: rho_ff
260 REAL(kind=dp) :: rho_1c
261 REAL(kind=dp) :: coef_mem
262 REAL(kind=dp) :: oint_mem
263 REAL(kind=dp) :: rhos_mem
264 REAL(kind=dp) :: abai_mem
265 REAL(kind=dp) :: ppli_mem
266 END TYPE stat_type
267! **************************************************************************************************
268
269 TYPE lri_environment_type
270 ! parameter for (pseudo)inverse of overlap
271 INTEGER :: lri_overlap_inv
272 ! flag for debugging lri integrals
273 LOGICAL :: debug
274 ! flag for shg (solid haromonic Gaussian) integrals
275 LOGICAL :: use_shg_integrals
276 ! parameter for inversion (autoselect); maximal condition
277 ! number up to where inversion is legal
278 REAL(kind=dp) :: cond_max
279 ! parameter for checking distance between atom pairs
280 REAL(kind=dp) :: delta
281 ! threshold for aba and abb integrals
282 REAL(kind=dp) :: eps_o3_int
283 ! orbital basis set
284 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: orb_basis
285 ! lri (fit) basis set
286 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: ri_basis
287 ! orb_basis neighborlist
288 TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: soo_list
289 TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: saa_list
290 TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: soa_list
291 ! local RI integrals
292 TYPE(lri_list_type), POINTER :: lri_ints
293 ! local Vppl integrals
294 TYPE(lri_ppl_int_type), POINTER :: lri_ppl_ints
295 ! local integral of rho**2; for optimization
296 TYPE(lri_list_type), POINTER :: lri_ints_rho
297 ! properties of orb and aux basis
298 TYPE(lri_bas_type), DIMENSION(:), POINTER :: bas_prop
299 ! Clebsch-Gordon for solid harmonics
300 TYPE(lri_clebsch_gordon_type), POINTER :: cg_shg
301 ! orbital basis overlap
302 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ob_smat
303 ! statistics
304 LOGICAL :: statistics
305 TYPE(stat_type) :: stat
306 ! exact one-center terms
307 LOGICAL :: exact_1c_terms
308 ! use RI for local pp
309 LOGICAL :: ppl_ri
310 ! store integrals (needed for basis optimization)
311 LOGICAL :: store_integrals
312 ! distant pair approximation
313 LOGICAL :: distant_pair_approximation
314 CHARACTER(len=10) :: distant_pair_method
315 REAL(kind=dp) :: r_in
316 REAL(kind=dp) :: r_out
317 REAL(kind=dp), DIMENSION(:), POINTER :: aradius
318 TYPE(wbas_type), DIMENSION(:), POINTER :: wbas
319 TYPE(wmat_type), DIMENSION(:, :), POINTER :: wmat
320 ! RI overlap and inverse
321 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ri_smat, &
322 ri_sinv
323 TYPE(ri_fit_type), POINTER :: ri_fit
324 CHARACTER(len=10) :: ri_sinv_app
325 TYPE(o3c_container_type), POINTER :: o3c
326 END TYPE lri_environment_type
327
328! **************************************************************************************************
329
330 TYPE lri_kind_type
331 ! expansion coeff for lri density dim(natom,nsgf)
332 REAL(kind=dp), DIMENSION(:, :), POINTER :: acoef
333 ! integrals V*fbas (potential*fit basis) dim(natom,nsgf)
334 REAL(kind=dp), DIMENSION(:, :), POINTER :: v_int
335 ! SUM_i integral(V*fbas_i)*davec/dR dim(natom,3)
336 REAL(kind=dp), DIMENSION(:, :), POINTER :: v_dadr
337 ! integrals V*dfbas/dR
338 REAL(kind=dp), DIMENSION(:, :), POINTER :: v_dfdr
339 END TYPE lri_kind_type
340
341 TYPE lri_spin_type
342 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_kinds
343 END TYPE lri_spin_type
344
345! **************************************************************************************************
346
347 TYPE lri_force_type
348 REAL(kind=dp), DIMENSION(:), POINTER :: st
349 REAL(kind=dp), DIMENSION(:, :), POINTER :: dssn, &
350 dsst
351 ! derivative dtvec/dR
352 REAL(kind=dp), DIMENSION(:, :), POINTER :: dtvec
353 END TYPE lri_force_type
354
355! **************************************************************************************************
356
357 TYPE lri_density_type
358 INTEGER :: nspin = 0
359 ! pair density expansion (nspin)
360 TYPE(lri_list_p_type), DIMENSION(:), POINTER :: lri_rhos => null()
361 ! coefficients of RI expansion and gradients (nspin)
362 TYPE(lri_spin_type), DIMENSION(:), POINTER :: lri_coefs => null()
363 END TYPE lri_density_type
364
365! **************************************************************************************************
366
367 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'lri_environment_types'
368
369 PUBLIC :: lri_environment_type, &
370 lri_force_type, lri_list_type, &
371 lri_int_type, lri_int_rho_type, lri_density_type, &
372 lri_kind_type, lri_rhoab_type
373 PUBLIC :: int_container, carray
374 PUBLIC :: lri_env_create, lri_env_release, allocate_lri_coefs, &
375 allocate_lri_ints, allocate_lri_ints_rho, lri_density_create, &
376 allocate_lri_ppl_ints, deallocate_lri_ppl_ints, &
377 lri_density_release, allocate_lri_rhos, allocate_lri_force_components, &
378 deallocate_lri_ints, deallocate_lri_ints_rho, &
379 deallocate_lri_force_components, deallocate_bas_properties
380
381! **************************************************************************************************
382
383CONTAINS
384
385! **************************************************************************************************
386!> \brief creates and initializes an lri_env
387!> \param lri_env the lri_environment you want to create
388! **************************************************************************************************
389 SUBROUTINE lri_env_create(lri_env)
390
391 TYPE(lri_environment_type), INTENT(OUT) :: lri_env
392
393 lri_env%debug = .false.
394 lri_env%delta = 1.e-6_dp
395
396 lri_env%store_integrals = .false.
397
398 NULLIFY (lri_env%orb_basis)
399 NULLIFY (lri_env%ri_basis)
400
401 NULLIFY (lri_env%soo_list)
402 NULLIFY (lri_env%saa_list)
403 NULLIFY (lri_env%soa_list)
404 NULLIFY (lri_env%lri_ints)
405 NULLIFY (lri_env%lri_ppl_ints)
406 NULLIFY (lri_env%lri_ints_rho)
407 NULLIFY (lri_env%bas_prop)
408
409 NULLIFY (lri_env%ob_smat)
410 NULLIFY (lri_env%ri_smat)
411 NULLIFY (lri_env%ri_sinv)
412 NULLIFY (lri_env%ri_fit)
413 NULLIFY (lri_env%o3c)
414 NULLIFY (lri_env%aradius)
415 NULLIFY (lri_env%wmat)
416 NULLIFY (lri_env%wbas)
417
418 NULLIFY (lri_env%cg_shg)
419 ALLOCATE (lri_env%cg_shg)
420 NULLIFY (lri_env%cg_shg%cg_coeff)
421 NULLIFY (lri_env%cg_shg%cg_none0_list)
422 NULLIFY (lri_env%cg_shg%ncg_none0)
423
424 END SUBROUTINE lri_env_create
425
426! **************************************************************************************************
427!> \brief releases the given lri_env
428!> \param lri_env the lri environment to release
429! **************************************************************************************************
430 SUBROUTINE lri_env_release(lri_env)
431
432 TYPE(lri_environment_type), INTENT(INOUT) :: lri_env
433
434 INTEGER :: i, ikind, j, nkind
435
436 ! deallocate basis sets
437 IF (ASSOCIATED(lri_env%orb_basis)) THEN
438 nkind = SIZE(lri_env%orb_basis)
439 DO ikind = 1, nkind
440 CALL deallocate_gto_basis_set(lri_env%orb_basis(ikind)%gto_basis_set)
441 END DO
442 DEALLOCATE (lri_env%orb_basis)
443 END IF
444 IF (ASSOCIATED(lri_env%ri_basis)) THEN
445 nkind = SIZE(lri_env%ri_basis)
446 DO ikind = 1, nkind
447 CALL deallocate_gto_basis_set(lri_env%ri_basis(ikind)%gto_basis_set)
448 END DO
449 DEALLOCATE (lri_env%ri_basis)
450 END IF
451 CALL release_neighbor_list_sets(lri_env%soo_list)
452 CALL release_neighbor_list_sets(lri_env%saa_list)
453 CALL release_neighbor_list_sets(lri_env%soa_list)
454 IF (ASSOCIATED(lri_env%lri_ints)) THEN
455 CALL deallocate_lri_ints(lri_env%lri_ints)
456 END IF
457 IF (ASSOCIATED(lri_env%lri_ppl_ints)) THEN
458 CALL deallocate_lri_ppl_ints(lri_env%lri_ppl_ints)
459 END IF
460 IF (ASSOCIATED(lri_env%lri_ints_rho)) THEN
461 CALL deallocate_lri_ints_rho(lri_env%lri_ints_rho)
462 END IF
463 CALL deallocate_bas_properties(lri_env)
464 IF (ASSOCIATED(lri_env%aradius)) THEN
465 DEALLOCATE (lri_env%aradius)
466 END IF
467 IF (ASSOCIATED(lri_env%wmat)) THEN
468 DO i = 1, SIZE(lri_env%wmat, 1)
469 DO j = 1, SIZE(lri_env%wmat, 2)
470 IF (ASSOCIATED(lri_env%wmat(i, j)%mat)) THEN
471 DEALLOCATE (lri_env%wmat(i, j)%mat)
472 END IF
473 END DO
474 END DO
475 DEALLOCATE (lri_env%wmat)
476 END IF
477 IF (ASSOCIATED(lri_env%wbas)) THEN
478 DO i = 1, SIZE(lri_env%wbas, 1)
479 IF (ASSOCIATED(lri_env%wbas(i)%vec)) THEN
480 DEALLOCATE (lri_env%wbas(i)%vec)
481 END IF
482 END DO
483 DEALLOCATE (lri_env%wbas)
484 END IF
485 IF (ASSOCIATED(lri_env%cg_shg)) THEN
486 IF (ASSOCIATED(lri_env%cg_shg%cg_coeff)) THEN
487 DEALLOCATE (lri_env%cg_shg%cg_coeff)
488 END IF
489 IF (ASSOCIATED(lri_env%cg_shg%cg_none0_list)) THEN
490 DEALLOCATE (lri_env%cg_shg%cg_none0_list)
491 END IF
492 IF (ASSOCIATED(lri_env%cg_shg%ncg_none0)) THEN
493 DEALLOCATE (lri_env%cg_shg%ncg_none0)
494 END IF
495 DEALLOCATE (lri_env%cg_shg)
496 END IF
497 ! RI
498 IF (ASSOCIATED(lri_env%ob_smat)) CALL dbcsr_deallocate_matrix_set(lri_env%ob_smat)
499 IF (ASSOCIATED(lri_env%ri_smat)) CALL dbcsr_deallocate_matrix_set(lri_env%ri_smat)
500 IF (ASSOCIATED(lri_env%ri_sinv)) CALL dbcsr_deallocate_matrix_set(lri_env%ri_sinv)
501 IF (ASSOCIATED(lri_env%ri_fit)) THEN
502 IF (ASSOCIATED(lri_env%ri_fit%nvec)) THEN
503 DEALLOCATE (lri_env%ri_fit%nvec)
504 END IF
505 IF (ASSOCIATED(lri_env%ri_fit%rm1n)) THEN
506 DEALLOCATE (lri_env%ri_fit%rm1n)
507 END IF
508 IF (ASSOCIATED(lri_env%ri_fit%tvec)) THEN
509 DEALLOCATE (lri_env%ri_fit%tvec)
510 END IF
511 IF (ASSOCIATED(lri_env%ri_fit%rm1t)) THEN
512 DEALLOCATE (lri_env%ri_fit%rm1t)
513 END IF
514 IF (ASSOCIATED(lri_env%ri_fit%avec)) THEN
515 DEALLOCATE (lri_env%ri_fit%avec)
516 END IF
517 IF (ASSOCIATED(lri_env%ri_fit%fout)) THEN
518 DEALLOCATE (lri_env%ri_fit%fout)
519 END IF
520 IF (ASSOCIATED(lri_env%ri_fit%bas_ptr)) THEN
521 DEALLOCATE (lri_env%ri_fit%bas_ptr)
522 END IF
523 DEALLOCATE (lri_env%ri_fit)
524 END IF
525 IF (ASSOCIATED(lri_env%o3c)) THEN
526 CALL release_o3c_container(lri_env%o3c)
527 DEALLOCATE (lri_env%o3c)
528 END IF
529
530 END SUBROUTINE lri_env_release
531
532! **************************************************************************************************
533!> \brief creates and initializes an lri_density environment
534!> \param lri_density the lri_density environment you want to create
535! **************************************************************************************************
536 SUBROUTINE lri_density_create(lri_density)
537
538 TYPE(lri_density_type), INTENT(OUT) :: lri_density
539
540 lri_density%nspin = 0
541
542 NULLIFY (lri_density%lri_rhos)
543 NULLIFY (lri_density%lri_coefs)
544
545 END SUBROUTINE lri_density_create
546
547! **************************************************************************************************
548!> \brief releases the given lri_density
549!> \param lri_density the lri_density to release
550! **************************************************************************************************
551 SUBROUTINE lri_density_release(lri_density)
552
553 TYPE(lri_density_type), INTENT(INOUT) :: lri_density
554
555 CALL deallocate_lri_rhos(lri_density%lri_rhos)
556 CALL deallocate_lri_coefs(lri_density%lri_coefs)
557
558 END SUBROUTINE lri_density_release
559
560! **************************************************************************************************
561!> \brief allocate lri_ints, matrices that store LRI integrals
562!> \param lri_env ...
563!> \param lri_ints structure storing the LRI integrals
564!> \param nkind number of atom kinds
565! **************************************************************************************************
566 SUBROUTINE allocate_lri_ints(lri_env, lri_ints, nkind)
567
568 TYPE(lri_environment_type), POINTER :: lri_env
569 TYPE(lri_list_type), POINTER :: lri_ints
570 INTEGER, INTENT(IN) :: nkind
571
572 INTEGER :: i, iac, iatom, ikind, ilist, jatom, &
573 jkind, jneighbor, nba, nbb, nfa, nfb, &
574 nlist, nn, nneighbor
575 LOGICAL :: dpa, e1c
576 REAL(kind=dp) :: dab, ra, rab(3), rb
577 TYPE(gto_basis_set_type), POINTER :: fbasa, fbasb, obasa, obasb
578 TYPE(lri_int_type), POINTER :: lrii
579 TYPE(neighbor_list_iterator_p_type), &
580 DIMENSION(:), POINTER :: nl_iterator
581
582 cpassert(ASSOCIATED(lri_env))
583
584 NULLIFY (fbasa, fbasb, lrii, nl_iterator, obasa, obasb)
585
586 ALLOCATE (lri_ints)
587
588 dpa = lri_env%distant_pair_approximation
589 ra = lri_env%r_in
590 rb = lri_env%r_out
591 lri_env%stat%oint_mem = 0.0_dp
592
593 lri_ints%nkind = nkind
594 ALLOCATE (lri_ints%lri_atom(nkind*nkind))
595
596 DO i = 1, nkind*nkind
597 NULLIFY (lri_ints%lri_atom(i)%lri_node)
598 lri_ints%lri_atom(i)%natom = 0
599 END DO
600
601 CALL neighbor_list_iterator_create(nl_iterator, lri_env%soo_list)
602 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
603
604 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
605 nlist=nlist, ilist=ilist, nnode=nneighbor, inode=jneighbor, &
606 iatom=iatom, jatom=jatom, r=rab)
607
608 iac = ikind + nkind*(jkind - 1)
609 dab = sqrt(sum(rab*rab))
610
611 obasa => lri_env%orb_basis(ikind)%gto_basis_set
612 obasb => lri_env%orb_basis(jkind)%gto_basis_set
613 fbasa => lri_env%ri_basis(ikind)%gto_basis_set
614 fbasb => lri_env%ri_basis(jkind)%gto_basis_set
615
616 IF (.NOT. ASSOCIATED(obasa)) cycle
617 IF (.NOT. ASSOCIATED(obasb)) cycle
618
619 IF (.NOT. ASSOCIATED(lri_ints%lri_atom(iac)%lri_node)) THEN
620 lri_ints%lri_atom(iac)%natom = nlist
621 ALLOCATE (lri_ints%lri_atom(iac)%lri_node(nlist))
622 DO i = 1, nlist
623 NULLIFY (lri_ints%lri_atom(iac)%lri_node(i)%lri_int)
624 lri_ints%lri_atom(iac)%lri_node(i)%nnode = 0
625 END DO
626 END IF
627 IF (.NOT. ASSOCIATED(lri_ints%lri_atom(iac)%lri_node(ilist)%lri_int)) THEN
628 lri_ints%lri_atom(iac)%lri_node(ilist)%nnode = nneighbor
629 ALLOCATE (lri_ints%lri_atom(iac)%lri_node(ilist)%lri_int(nneighbor))
630 END IF
631
632 lrii => lri_ints%lri_atom(iac)%lri_node(ilist)%lri_int(jneighbor)
633
634 nba = obasa%nsgf
635 nbb = obasb%nsgf
636 nfa = fbasa%nsgf
637 nfb = fbasb%nsgf
638 nn = nfa + nfb
639
640 IF (iatom == jatom .AND. dab < lri_env%delta) THEN
641 e1c = lri_env%exact_1c_terms
642 ELSE
643 e1c = .false.
644 END IF
645
646 IF (.NOT. e1c) THEN
647 ALLOCATE (lrii%abascr(nfa))
648 lrii%abascr = 0._dp
649 ALLOCATE (lrii%abbscr(nfb))
650 lrii%abbscr = 0._dp
651 lri_env%stat%oint_mem = lri_env%stat%oint_mem + nfa + nfb
652 END IF
653
654 IF (dpa) THEN
655 lrii%wsr = pswitch(dab, ra, rb, 0)
656 lrii%wff = 1.0_dp - lrii%wsr
657 lrii%dwsr = pswitch(dab, ra, rb, 1)
658 lrii%dwff = -lrii%dwsr
659 lrii%lrisr = (lrii%wsr > 0.0_dp)
660 lrii%lriff = (lrii%wff > 0.0_dp)
661 NULLIFY (lrii%asinv, lrii%bsinv)
662 ELSE
663 lrii%lrisr = .true.
664 lrii%lriff = .false.
665 lrii%wsr = 1.0_dp
666 lrii%wff = 0.0_dp
667 lrii%dwsr = 0.0_dp
668 lrii%dwff = 0.0_dp
669 NULLIFY (lrii%asinv, lrii%bsinv)
670 END IF
671
672 ! compressed storage
673 NULLIFY (lrii%cabai%ca, lrii%cabbi%ca)
674
675 ! full LRI method term
676 IF (lrii%lrisr) THEN
677 IF (e1c) THEN
678 NULLIFY (lrii%n, lrii%sn)
679 NULLIFY (lrii%sinv)
680 ELSE
681 ALLOCATE (lrii%soo(nba, nbb))
682 lri_env%stat%oint_mem = lri_env%stat%oint_mem + nba*nbb
683 lrii%soo = 0._dp
684
685 IF (iatom == jatom .AND. dab < lri_env%delta) THEN
686 ALLOCATE (lrii%sinv(nfa, nfa))
687 lri_env%stat%oint_mem = lri_env%stat%oint_mem + nfa*nfa
688 ELSE
689 ALLOCATE (lrii%sinv(nn, nn))
690 lri_env%stat%oint_mem = lri_env%stat%oint_mem + nn*nn
691 END IF
692 lrii%sinv = 0._dp
693
694 IF (iatom == jatom .AND. dab < lri_env%delta) THEN
695 ALLOCATE (lrii%n(nfa), lrii%sn(nfa))
696 lri_env%stat%oint_mem = lri_env%stat%oint_mem + 2.*nfa
697 ELSE
698 ALLOCATE (lrii%n(nn), lrii%sn(nn))
699 lri_env%stat%oint_mem = lri_env%stat%oint_mem + 2.*nn
700 END IF
701 lrii%n = 0._dp
702 lrii%sn = 0._dp
703 END IF
704 ELSE
705 NULLIFY (lrii%n, lrii%sn)
706 NULLIFY (lrii%sinv)
707 END IF
708
709 ! far field approximation
710 IF (lrii%lriff) THEN
711 lrii%asinv => lri_env%bas_prop(ikind)%ri_ovlp_inv
712 lrii%bsinv => lri_env%bas_prop(jkind)%ri_ovlp_inv
713 ALLOCATE (lrii%na(nfa), lrii%sna(nfa))
714 lri_env%stat%oint_mem = lri_env%stat%oint_mem + 2.*nfa
715 lrii%na = 0._dp
716 lrii%sna = 0._dp
717 ALLOCATE (lrii%nb(nfb), lrii%snb(nfb))
718 lri_env%stat%oint_mem = lri_env%stat%oint_mem + 2.*nfb
719 lrii%nb = 0._dp
720 lrii%snb = 0._dp
721 IF (.NOT. ALLOCATED(lrii%soo)) THEN
722 ALLOCATE (lrii%soo(nba, nbb))
723 lri_env%stat%oint_mem = lri_env%stat%oint_mem + nba*nbb
724 lrii%soo = 0._dp
725 ELSE
726 cpassert(SIZE(lrii%soo, 1) == nba .AND. SIZE(lrii%soo, 2) == nbb)
727 END IF
728 ELSE
729 NULLIFY (lrii%na, lrii%sna)
730 NULLIFY (lrii%nb, lrii%snb)
731 END IF
732
733 lrii%dmax_ab = 0._dp
734 lrii%dmax_oo = 0._dp
735 lrii%dmax_aba = 0._dp
736 lrii%dmax_abb = 0._dp
737
738 lrii%calc_force_pair = .false.
739
740 END DO
741
742 CALL neighbor_list_iterator_release(nl_iterator)
743
744 END SUBROUTINE allocate_lri_ints
745
746! **************************************************************************************************
747!> \brief allocate lri_ppl_ints, matrices that store LRI integrals
748!> \param lri_env ...
749!> \param lri_ppl_ints structure storing the LRI ppl integrals
750!> \param atomic_kind_set ...
751! **************************************************************************************************
752 SUBROUTINE allocate_lri_ppl_ints(lri_env, lri_ppl_ints, atomic_kind_set)
753
754 TYPE(lri_environment_type), POINTER :: lri_env
755 TYPE(lri_ppl_int_type), POINTER :: lri_ppl_ints
756 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
757
758 INTEGER :: ikind, natom, nfa, nkind
759 TYPE(atomic_kind_type), POINTER :: atomic_kind
760 TYPE(gto_basis_set_type), POINTER :: fbasa
761
762 cpassert(ASSOCIATED(lri_env))
763
764 lri_env%stat%ppli_mem = 0.0_dp
765 nkind = SIZE(atomic_kind_set)
766 ALLOCATE (lri_ppl_ints)
767 ALLOCATE (lri_ppl_ints%lri_ppl(nkind))
768 DO ikind = 1, nkind
769 fbasa => lri_env%ri_basis(ikind)%gto_basis_set
770 nfa = fbasa%nsgf
771 atomic_kind => atomic_kind_set(ikind)
772 CALL get_atomic_kind(atomic_kind=atomic_kind, natom=natom)
773 ALLOCATE (lri_ppl_ints%lri_ppl(ikind)%v_int(natom, nfa))
774 lri_env%stat%ppli_mem = lri_env%stat%ppli_mem + natom*nfa
775 END DO
776
777 END SUBROUTINE allocate_lri_ppl_ints
778
779! **************************************************************************************************
780!> \brief allocate lri_ints_rho, storing integral for the exact density
781!> \param lri_env ...
782!> \param lri_ints_rho structure storing the integrals (aa,bb)
783!> \param nkind number of atom kinds
784! **************************************************************************************************
785 SUBROUTINE allocate_lri_ints_rho(lri_env, lri_ints_rho, nkind)
786
787 TYPE(lri_environment_type), POINTER :: lri_env
788 TYPE(lri_list_type), POINTER :: lri_ints_rho
789 INTEGER, INTENT(IN) :: nkind
790
791 INTEGER :: i, iac, iatom, ikind, ilist, jatom, &
792 jkind, jneighbor, nba, nbb, nlist, &
793 nneighbor
794 TYPE(gto_basis_set_type), POINTER :: obasa, obasb
795 TYPE(lri_int_rho_type), POINTER :: lriir
796 TYPE(neighbor_list_iterator_p_type), &
797 DIMENSION(:), POINTER :: nl_iterator
798
799 cpassert(ASSOCIATED(lri_env))
800
801 ALLOCATE (lri_ints_rho)
802
803 lri_ints_rho%nkind = nkind
804 ALLOCATE (lri_ints_rho%lri_atom(nkind*nkind))
805
806 DO i = 1, nkind*nkind
807 NULLIFY (lri_ints_rho%lri_atom(i)%lri_node)
808 lri_ints_rho%lri_atom(i)%natom = 0
809 END DO
810
811 CALL neighbor_list_iterator_create(nl_iterator, lri_env%soo_list)
812 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
813
814 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
815 nlist=nlist, ilist=ilist, nnode=nneighbor, inode=jneighbor, &
816 iatom=iatom, jatom=jatom)
817
818 iac = ikind + nkind*(jkind - 1)
819
820 obasa => lri_env%orb_basis(ikind)%gto_basis_set
821 obasb => lri_env%orb_basis(jkind)%gto_basis_set
822
823 IF (.NOT. ASSOCIATED(obasa)) cycle
824 IF (.NOT. ASSOCIATED(obasb)) cycle
825
826 IF (.NOT. ASSOCIATED(lri_ints_rho%lri_atom(iac)%lri_node)) THEN
827 lri_ints_rho%lri_atom(iac)%natom = nlist
828 ALLOCATE (lri_ints_rho%lri_atom(iac)%lri_node(nlist))
829 DO i = 1, nlist
830 NULLIFY (lri_ints_rho%lri_atom(iac)%lri_node(i)%lri_int_rho)
831 lri_ints_rho%lri_atom(iac)%lri_node(i)%nnode = 0
832 END DO
833 END IF
834 IF (.NOT. ASSOCIATED(lri_ints_rho%lri_atom(iac)%lri_node(ilist)%lri_int_rho)) THEN
835 lri_ints_rho%lri_atom(iac)%lri_node(ilist)%nnode = nneighbor
836 ALLOCATE (lri_ints_rho%lri_atom(iac)%lri_node(ilist)%lri_int_rho(nneighbor))
837 END IF
838
839 lriir => lri_ints_rho%lri_atom(iac)%lri_node(ilist)%lri_int_rho(jneighbor)
840
841 nba = obasa%nsgf
842 nbb = obasb%nsgf
843
844 ALLOCATE (lriir%soaabb(nba, nba, nbb, nbb))
845 lriir%soaabb = 0._dp
846 lriir%dmax_aabb = 0._dp
847
848 END DO
849
850 CALL neighbor_list_iterator_release(nl_iterator)
851
852 END SUBROUTINE allocate_lri_ints_rho
853
854! **************************************************************************************************
855!> \brief creates and initializes lri_rhos
856!> \param lri_env ...
857!> \param lri_rhos structure storing tvec and avec
858!> \param nspin ...
859!> \param nkind number of atom kinds
860! **************************************************************************************************
861 SUBROUTINE allocate_lri_rhos(lri_env, lri_rhos, nspin, nkind)
862
863 TYPE(lri_environment_type), POINTER :: lri_env
864 TYPE(lri_list_p_type), DIMENSION(:), POINTER :: lri_rhos
865 INTEGER, INTENT(IN) :: nspin, nkind
866
867 INTEGER :: i, iac, iatom, ikind, ilist, ispin, &
868 jatom, jkind, jneighbor, nfa, nfb, &
869 nlist, nn, nneighbor
870 REAL(kind=dp) :: dab, rab(3)
871 TYPE(lri_int_type), POINTER :: lrii
872 TYPE(lri_list_type), POINTER :: lri_rho
873 TYPE(lri_rhoab_type), POINTER :: lrho
874 TYPE(neighbor_list_iterator_p_type), &
875 DIMENSION(:), POINTER :: nl_iterator
876
877 cpassert(ASSOCIATED(lri_env))
878
879 NULLIFY (lri_rho, lrho, lrii, nl_iterator)
880
881 ALLOCATE (lri_rhos(nspin))
882
883 lri_env%stat%rhos_mem = 0.0_dp
884
885 DO ispin = 1, nspin
886
887 ALLOCATE (lri_rhos(ispin)%lri_list)
888
889 lri_rhos(ispin)%lri_list%nkind = nkind
890 ALLOCATE (lri_rhos(ispin)%lri_list%lri_atom(nkind*nkind))
891
892 DO i = 1, nkind*nkind
893 NULLIFY (lri_rhos(ispin)%lri_list%lri_atom(i)%lri_node)
894 lri_rhos(ispin)%lri_list%lri_atom(i)%natom = 0
895 END DO
896
897 lri_rho => lri_rhos(ispin)%lri_list
898
899 CALL neighbor_list_iterator_create(nl_iterator, lri_env%soo_list)
900 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
901 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
902 iatom=iatom, jatom=jatom, nlist=nlist, ilist=ilist, &
903 nnode=nneighbor, inode=jneighbor, r=rab)
904
905 iac = ikind + nkind*(jkind - 1)
906 dab = sqrt(sum(rab*rab))
907
908 IF (.NOT. ASSOCIATED(lri_env%lri_ints%lri_atom(iac)%lri_node)) cycle
909
910 IF (.NOT. ASSOCIATED(lri_rho%lri_atom(iac)%lri_node)) THEN
911 lri_rho%lri_atom(iac)%natom = nlist
912 ALLOCATE (lri_rho%lri_atom(iac)%lri_node(nlist))
913 DO i = 1, nlist
914 NULLIFY (lri_rho%lri_atom(iac)%lri_node(i)%lri_rhoab)
915 lri_rho%lri_atom(iac)%lri_node(i)%nnode = 0
916 END DO
917 END IF
918 IF (.NOT. ASSOCIATED(lri_rho%lri_atom(iac)%lri_node(ilist)%lri_rhoab)) THEN
919 lri_rho%lri_atom(iac)%lri_node(ilist)%nnode = nneighbor
920 ALLOCATE (lri_rho%lri_atom(iac)%lri_node(ilist)%lri_rhoab(nneighbor))
921 END IF
922
923 lrho => lri_rho%lri_atom(iac)%lri_node(ilist)%lri_rhoab(jneighbor)
924 lrii => lri_env%lri_ints%lri_atom(iac)%lri_node(ilist)%lri_int(jneighbor)
925
926 lrho%nba = lrii%nba
927 lrho%nbb = lrii%nbb
928 lrho%nfa = lrii%nfa
929 lrho%nfb = lrii%nfb
930
931 nfa = lrho%nfa
932 nfb = lrho%nfb
933 nn = nfa + nfb
934
935 NULLIFY (lrho%avec, lrho%tvec)
936 IF (lrii%lrisr) THEN
937 IF (iatom == jatom .AND. dab < lri_env%delta) THEN
938 IF (.NOT. lri_env%exact_1c_terms) THEN
939 ALLOCATE (lrho%avec(nfa))
940 ALLOCATE (lrho%tvec(nfa))
941 lri_env%stat%rhos_mem = lri_env%stat%rhos_mem + 2*nfa
942 END IF
943 ELSE
944 ALLOCATE (lrho%avec(nn))
945 ALLOCATE (lrho%tvec(nn))
946 lri_env%stat%rhos_mem = lri_env%stat%rhos_mem + 2*nn
947 END IF
948 END IF
949 NULLIFY (lrho%aveca, lrho%tveca)
950 NULLIFY (lrho%avecb, lrho%tvecb)
951 IF (lrii%lriff) THEN
952 ALLOCATE (lrho%aveca(nfa))
953 ALLOCATE (lrho%avecb(nfb))
954 ALLOCATE (lrho%tveca(nfa))
955 ALLOCATE (lrho%tvecb(nfb))
956 lri_env%stat%rhos_mem = lri_env%stat%rhos_mem + 2*(nfa + nfb)
957 END IF
958
959 END DO
960
961 CALL neighbor_list_iterator_release(nl_iterator)
962
963 END DO
964
965 END SUBROUTINE allocate_lri_rhos
966
967! **************************************************************************************************
968!> \brief creates and initializes lri_coefs
969!> \param lri_env ...
970!> \param lri_density ...
971!> \param atomic_kind_set ...
972! **************************************************************************************************
973 SUBROUTINE allocate_lri_coefs(lri_env, lri_density, atomic_kind_set)
974
975 TYPE(lri_environment_type), POINTER :: lri_env
976 TYPE(lri_density_type), POINTER :: lri_density
977 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
978
979 INTEGER :: ikind, ispin, natom, nkind, nsgf, nspin
980 TYPE(atomic_kind_type), POINTER :: atomic_kind
981 TYPE(gto_basis_set_type), POINTER :: fbas
982 TYPE(lri_spin_type), DIMENSION(:), POINTER :: lri_coefs
983
984 cpassert(ASSOCIATED(lri_density))
985
986 NULLIFY (atomic_kind, fbas, lri_coefs)
987
988 nkind = SIZE(atomic_kind_set)
989 nspin = lri_density%nspin
990
991 lri_env%stat%coef_mem = 0.0_dp
992
993 ALLOCATE (lri_density%lri_coefs(nspin))
994 lri_coefs => lri_density%lri_coefs
995
996 DO ispin = 1, nspin
997 ALLOCATE (lri_coefs(ispin)%lri_kinds(nkind))
998 DO ikind = 1, nkind
999 NULLIFY (lri_coefs(ispin)%lri_kinds(ikind)%acoef)
1000 NULLIFY (lri_coefs(ispin)%lri_kinds(ikind)%v_int)
1001 NULLIFY (lri_coefs(ispin)%lri_kinds(ikind)%v_dadr)
1002 NULLIFY (lri_coefs(ispin)%lri_kinds(ikind)%v_dfdr)
1003 atomic_kind => atomic_kind_set(ikind)
1004 CALL get_atomic_kind(atomic_kind=atomic_kind, natom=natom)
1005 fbas => lri_env%ri_basis(ikind)%gto_basis_set
1006 nsgf = fbas%nsgf
1007 ALLOCATE (lri_coefs(ispin)%lri_kinds(ikind)%acoef(natom, nsgf))
1008 lri_coefs(ispin)%lri_kinds(ikind)%acoef = 0._dp
1009 ALLOCATE (lri_coefs(ispin)%lri_kinds(ikind)%v_int(natom, nsgf))
1010 lri_coefs(ispin)%lri_kinds(ikind)%v_int = 0._dp
1011 ALLOCATE (lri_coefs(ispin)%lri_kinds(ikind)%v_dadr(natom, 3))
1012 lri_coefs(ispin)%lri_kinds(ikind)%v_dadr = 0._dp
1013 ALLOCATE (lri_coefs(ispin)%lri_kinds(ikind)%v_dfdr(natom, 3))
1014 lri_coefs(ispin)%lri_kinds(ikind)%v_dfdr = 0._dp
1015 !
1016 lri_env%stat%coef_mem = lri_env%stat%coef_mem + 2._dp*natom*(nsgf + 3)
1017 END DO
1018 END DO
1019
1020 END SUBROUTINE allocate_lri_coefs
1021
1022! **************************************************************************************************
1023!> \brief creates and initializes lri_force
1024!> \param lri_force ...
1025!> \param nfa and nfb number of fit functions on a/b
1026!> \param nfb ...
1027! **************************************************************************************************
1028 SUBROUTINE allocate_lri_force_components(lri_force, nfa, nfb)
1029
1030 TYPE(lri_force_type), POINTER :: lri_force
1031 INTEGER, INTENT(IN) :: nfa, nfb
1032
1033 INTEGER :: nn
1034
1035 nn = nfa + nfb
1036
1037 cpassert(.NOT. ASSOCIATED(lri_force))
1038
1039 ALLOCATE (lri_force)
1040
1041 ALLOCATE (lri_force%st(nn))
1042 lri_force%st = 0._dp
1043 ALLOCATE (lri_force%dsst(nn, 3))
1044 lri_force%dsst = 0._dp
1045 ALLOCATE (lri_force%dssn(nn, 3))
1046 lri_force%dssn = 0._dp
1047 ALLOCATE (lri_force%dtvec(nn, 3))
1048 lri_force%dtvec = 0._dp
1049
1050 END SUBROUTINE allocate_lri_force_components
1051
1052! **************************************************************************************************
1053!> \brief deallocates one-center overlap integrals, integral of ri basis
1054!> and scon matrices
1055!> \param lri_env ...
1056! **************************************************************************************************
1057 SUBROUTINE deallocate_bas_properties(lri_env)
1058
1059 TYPE(lri_environment_type), INTENT(INOUT) :: lri_env
1060
1061 INTEGER :: i
1062
1063 IF (ASSOCIATED(lri_env%bas_prop)) THEN
1064 DO i = 1, SIZE(lri_env%bas_prop)
1065 IF (ASSOCIATED(lri_env%bas_prop(i)%int_fbas)) THEN
1066 DEALLOCATE (lri_env%bas_prop(i)%int_fbas)
1067 END IF
1068 IF (ASSOCIATED(lri_env%bas_prop(i)%ri_ovlp)) THEN
1069 DEALLOCATE (lri_env%bas_prop(i)%ri_ovlp)
1070 END IF
1071 IF (ASSOCIATED(lri_env%bas_prop(i)%ri_ovlp_inv)) THEN
1072 DEALLOCATE (lri_env%bas_prop(i)%ri_ovlp_inv)
1073 END IF
1074 IF (ASSOCIATED(lri_env%bas_prop(i)%orb_ovlp)) THEN
1075 DEALLOCATE (lri_env%bas_prop(i)%orb_ovlp)
1076 END IF
1077 IF (ALLOCATED(lri_env%bas_prop(i)%ovlp3)) THEN
1078 DEALLOCATE (lri_env%bas_prop(i)%ovlp3)
1079 END IF
1080 IF (ASSOCIATED(lri_env%bas_prop(i)%scon_ri)) THEN
1081 DEALLOCATE (lri_env%bas_prop(i)%scon_ri)
1082 END IF
1083 IF (ASSOCIATED(lri_env%bas_prop(i)%scon_orb)) THEN
1084 DEALLOCATE (lri_env%bas_prop(i)%scon_orb)
1085 END IF
1086 IF (ASSOCIATED(lri_env%bas_prop(i)%orb_index)) THEN
1087 DEALLOCATE (lri_env%bas_prop(i)%orb_index)
1088 END IF
1089 IF (ASSOCIATED(lri_env%bas_prop(i)%ri_index)) THEN
1090 DEALLOCATE (lri_env%bas_prop(i)%ri_index)
1091 END IF
1092 IF (ASSOCIATED(lri_env%bas_prop(i)%scon_mix)) THEN
1093 DEALLOCATE (lri_env%bas_prop(i)%scon_mix)
1094 END IF
1095 END DO
1096 DEALLOCATE (lri_env%bas_prop)
1097 END IF
1098
1099 END SUBROUTINE deallocate_bas_properties
1100
1101! **************************************************************************************************
1102!> \brief deallocates the given lri_ints
1103!> \param lri_ints ...
1104! **************************************************************************************************
1105 SUBROUTINE deallocate_lri_ints(lri_ints)
1106
1107 TYPE(lri_list_type), POINTER :: lri_ints
1108
1109 INTEGER :: i, iatom, ijkind, inode, natom, nkind, &
1110 nnode
1111 TYPE(lri_int_type), POINTER :: lri_int
1112
1113 cpassert(ASSOCIATED(lri_ints))
1114 nkind = lri_ints%nkind
1115
1116 IF (nkind > 0) THEN
1117 DO ijkind = 1, SIZE(lri_ints%lri_atom)
1118 natom = lri_ints%lri_atom(ijkind)%natom
1119 IF (natom > 0) THEN
1120 DO iatom = 1, natom
1121 nnode = lri_ints%lri_atom(ijkind)%lri_node(iatom)%nnode
1122 IF (nnode > 0) THEN
1123 IF (ASSOCIATED(lri_ints%lri_atom(ijkind)%lri_node(iatom)%lri_int)) THEN
1124 DO inode = 1, nnode
1125 lri_int => lri_ints%lri_atom(ijkind)%lri_node(iatom)%lri_int(inode)
1126 IF (ALLOCATED(lri_int%sab)) THEN
1127 DEALLOCATE (lri_int%sab)
1128 END IF
1129 IF (ALLOCATED(lri_int%soo)) THEN
1130 DEALLOCATE (lri_int%soo)
1131 END IF
1132 IF (ALLOCATED(lri_int%abaint)) THEN
1133 DEALLOCATE (lri_int%abaint)
1134 END IF
1135 IF (ALLOCATED(lri_int%abascr)) THEN
1136 DEALLOCATE (lri_int%abascr)
1137 END IF
1138 IF (ALLOCATED(lri_int%abbint)) THEN
1139 DEALLOCATE (lri_int%abbint)
1140 END IF
1141 IF (ALLOCATED(lri_int%abbscr)) THEN
1142 DEALLOCATE (lri_int%abbscr)
1143 END IF
1144 IF (ALLOCATED(lri_int%dsab)) THEN
1145 DEALLOCATE (lri_int%dsab)
1146 END IF
1147 IF (ALLOCATED(lri_int%dsoo)) THEN
1148 DEALLOCATE (lri_int%dsoo)
1149 END IF
1150 IF (ALLOCATED(lri_int%dabbint)) THEN
1151 DEALLOCATE (lri_int%dabbint)
1152 END IF
1153 IF (ALLOCATED(lri_int%dabdaint)) THEN
1154 DEALLOCATE (lri_int%dabdaint)
1155 END IF
1156 IF (ASSOCIATED(lri_int%sinv)) THEN
1157 DEALLOCATE (lri_int%sinv)
1158 END IF
1159 IF (ASSOCIATED(lri_int%n)) THEN
1160 DEALLOCATE (lri_int%n)
1161 END IF
1162 IF (ASSOCIATED(lri_int%sn)) THEN
1163 DEALLOCATE (lri_int%sn)
1164 END IF
1165 IF (ASSOCIATED(lri_int%na)) THEN
1166 DEALLOCATE (lri_int%na)
1167 END IF
1168 IF (ASSOCIATED(lri_int%nb)) THEN
1169 DEALLOCATE (lri_int%nb)
1170 END IF
1171 IF (ASSOCIATED(lri_int%sna)) THEN
1172 DEALLOCATE (lri_int%sna)
1173 END IF
1174 IF (ASSOCIATED(lri_int%snb)) THEN
1175 DEALLOCATE (lri_int%snb)
1176 END IF
1177 ! integral container
1178 IF (ASSOCIATED(lri_int%cabai%ca)) THEN
1179 DO i = 1, SIZE(lri_int%cabai%ca)
1180 IF (ASSOCIATED(lri_int%cabai%ca(i)%cdp)) DEALLOCATE (lri_int%cabai%ca(i)%cdp)
1181 IF (ASSOCIATED(lri_int%cabai%ca(i)%csp)) DEALLOCATE (lri_int%cabai%ca(i)%csp)
1182 IF (ASSOCIATED(lri_int%cabai%ca(i)%cip)) DEALLOCATE (lri_int%cabai%ca(i)%cip)
1183 END DO
1184 DEALLOCATE (lri_int%cabai%ca)
1185 END IF
1186 IF (ASSOCIATED(lri_int%cabbi%ca)) THEN
1187 DO i = 1, SIZE(lri_int%cabbi%ca)
1188 IF (ASSOCIATED(lri_int%cabbi%ca(i)%cdp)) DEALLOCATE (lri_int%cabbi%ca(i)%cdp)
1189 IF (ASSOCIATED(lri_int%cabbi%ca(i)%csp)) DEALLOCATE (lri_int%cabbi%ca(i)%csp)
1190 IF (ASSOCIATED(lri_int%cabbi%ca(i)%cip)) DEALLOCATE (lri_int%cabbi%ca(i)%cip)
1191 END DO
1192 DEALLOCATE (lri_int%cabbi%ca)
1193 END IF
1194 END DO
1195 DEALLOCATE (lri_ints%lri_atom(ijkind)%lri_node(iatom)%lri_int)
1196 END IF
1197 END IF
1198 END DO
1199 DEALLOCATE (lri_ints%lri_atom(ijkind)%lri_node)
1200 END IF
1201 END DO
1202 DEALLOCATE (lri_ints%lri_atom)
1203 END IF
1204 DEALLOCATE (lri_ints)
1205
1206 END SUBROUTINE deallocate_lri_ints
1207
1208! **************************************************************************************************
1209!> \brief deallocates the given lri_ppl_ints
1210!> \param lri_ppl_ints ...
1211! **************************************************************************************************
1212 SUBROUTINE deallocate_lri_ppl_ints(lri_ppl_ints)
1213
1214 TYPE(lri_ppl_int_type), POINTER :: lri_ppl_ints
1215
1216 INTEGER :: ikind, nkind
1217
1218 cpassert(ASSOCIATED(lri_ppl_ints))
1219 IF (ASSOCIATED(lri_ppl_ints%lri_ppl)) THEN
1220 nkind = SIZE(lri_ppl_ints%lri_ppl)
1221 DO ikind = 1, nkind
1222 IF (ASSOCIATED(lri_ppl_ints%lri_ppl(ikind)%v_int)) THEN
1223 DEALLOCATE (lri_ppl_ints%lri_ppl(ikind)%v_int)
1224 END IF
1225 END DO
1226 DEALLOCATE (lri_ppl_ints%lri_ppl)
1227 END IF
1228 DEALLOCATE (lri_ppl_ints)
1229
1230 END SUBROUTINE deallocate_lri_ppl_ints
1231
1232! **************************************************************************************************
1233!> \brief deallocates the given lri_ints_rho
1234!> \param lri_ints_rho ...
1235! **************************************************************************************************
1236 SUBROUTINE deallocate_lri_ints_rho(lri_ints_rho)
1237
1238 TYPE(lri_list_type), POINTER :: lri_ints_rho
1239
1240 INTEGER :: iatom, ijkind, inode, natom, nkind, nnode
1241
1242 cpassert(ASSOCIATED(lri_ints_rho))
1243 nkind = lri_ints_rho%nkind
1244
1245 IF (nkind > 0) THEN
1246 DO ijkind = 1, SIZE(lri_ints_rho%lri_atom)
1247 natom = lri_ints_rho%lri_atom(ijkind)%natom
1248 IF (natom > 0) THEN
1249 DO iatom = 1, natom
1250 nnode = lri_ints_rho%lri_atom(ijkind)%lri_node(iatom)%nnode
1251 IF (nnode > 0) THEN
1252 IF (ASSOCIATED(lri_ints_rho%lri_atom(ijkind)%lri_node(iatom)%lri_int_rho)) THEN
1253 DO inode = 1, nnode
1254 IF (ASSOCIATED(lri_ints_rho%lri_atom(ijkind)%lri_node(iatom)%lri_int_rho(inode)%soaabb)) THEN
1255 DEALLOCATE (lri_ints_rho%lri_atom(ijkind)%lri_node(iatom)%lri_int_rho(inode)%soaabb)
1256 END IF
1257 END DO
1258 DEALLOCATE (lri_ints_rho%lri_atom(ijkind)%lri_node(iatom)%lri_int_rho)
1259 END IF
1260 END IF
1261 END DO
1262 DEALLOCATE (lri_ints_rho%lri_atom(ijkind)%lri_node)
1263 END IF
1264 END DO
1265 DEALLOCATE (lri_ints_rho%lri_atom)
1266 END IF
1267 DEALLOCATE (lri_ints_rho)
1268
1269 END SUBROUTINE deallocate_lri_ints_rho
1270
1271! **************************************************************************************************
1272!> \brief deallocates the given lri_rhos
1273!> \param lri_rhos ...
1274! **************************************************************************************************
1275 SUBROUTINE deallocate_lri_rhos(lri_rhos)
1276
1277 TYPE(lri_list_p_type), DIMENSION(:), POINTER :: lri_rhos
1278
1279 INTEGER :: i, iatom, ijkind, inode, natom, nkind, &
1280 nnode
1281 TYPE(lri_list_type), POINTER :: lri_rho
1282 TYPE(lri_rhoab_type), POINTER :: lri_rhoab
1283
1284 IF (ASSOCIATED(lri_rhos)) THEN
1285 DO i = 1, SIZE(lri_rhos)
1286 lri_rho => lri_rhos(i)%lri_list
1287 cpassert(ASSOCIATED(lri_rho))
1288 nkind = lri_rho%nkind
1289 IF (nkind > 0) THEN
1290 cpassert(ASSOCIATED(lri_rho%lri_atom))
1291 DO ijkind = 1, SIZE(lri_rho%lri_atom)
1292 natom = lri_rho%lri_atom(ijkind)%natom
1293 IF (natom > 0) THEN
1294 cpassert(ASSOCIATED(lri_rho%lri_atom(ijkind)%lri_node))
1295 DO iatom = 1, natom
1296 nnode = lri_rho%lri_atom(ijkind)%lri_node(iatom)%nnode
1297 IF (nnode > 0) THEN
1298 IF (ASSOCIATED(lri_rho%lri_atom(ijkind)%lri_node(iatom)%lri_rhoab)) THEN
1299 DO inode = 1, nnode
1300 lri_rhoab => lri_rho%lri_atom(ijkind)%lri_node(iatom)%lri_rhoab(inode)
1301 IF (ASSOCIATED(lri_rhoab%avec)) DEALLOCATE (lri_rhoab%avec)
1302 IF (ASSOCIATED(lri_rhoab%tvec)) DEALLOCATE (lri_rhoab%tvec)
1303 IF (ASSOCIATED(lri_rhoab%aveca)) DEALLOCATE (lri_rhoab%aveca)
1304 IF (ASSOCIATED(lri_rhoab%tveca)) DEALLOCATE (lri_rhoab%tveca)
1305 IF (ASSOCIATED(lri_rhoab%avecb)) DEALLOCATE (lri_rhoab%avecb)
1306 IF (ASSOCIATED(lri_rhoab%tvecb)) DEALLOCATE (lri_rhoab%tvecb)
1307 END DO
1308 DEALLOCATE (lri_rho%lri_atom(ijkind)%lri_node(iatom)%lri_rhoab)
1309 END IF
1310 END IF
1311 END DO
1312 DEALLOCATE (lri_rho%lri_atom(ijkind)%lri_node)
1313 END IF
1314 END DO
1315 DEALLOCATE (lri_rho%lri_atom)
1316 END IF
1317 DEALLOCATE (lri_rho)
1318 END DO
1319
1320 DEALLOCATE (lri_rhos)
1321
1322 END IF
1323 NULLIFY (lri_rhos)
1324
1325 END SUBROUTINE deallocate_lri_rhos
1326
1327! **************************************************************************************************
1328!> \brief releases the given lri_coefs
1329!> \param lri_coefs the integral storage environment that is released
1330! **************************************************************************************************
1331 SUBROUTINE deallocate_lri_coefs(lri_coefs)
1332 TYPE(lri_spin_type), DIMENSION(:), POINTER :: lri_coefs
1333
1334 INTEGER :: i, j
1335
1336 IF (ASSOCIATED(lri_coefs)) THEN
1337 DO i = 1, SIZE(lri_coefs)
1338 DO j = 1, SIZE(lri_coefs(i)%lri_kinds)
1339 IF (ASSOCIATED(lri_coefs(i)%lri_kinds(j)%acoef)) THEN
1340 DEALLOCATE (lri_coefs(i)%lri_kinds(j)%acoef)
1341 END IF
1342 IF (ASSOCIATED(lri_coefs(i)%lri_kinds(j)%v_int)) THEN
1343 DEALLOCATE (lri_coefs(i)%lri_kinds(j)%v_int)
1344 END IF
1345 IF (ASSOCIATED(lri_coefs(i)%lri_kinds(j)%v_dadr)) THEN
1346 DEALLOCATE (lri_coefs(i)%lri_kinds(j)%v_dadr)
1347 END IF
1348 IF (ASSOCIATED(lri_coefs(i)%lri_kinds(j)%v_dfdr)) THEN
1349 DEALLOCATE (lri_coefs(i)%lri_kinds(j)%v_dfdr)
1350 END IF
1351 END DO
1352 DEALLOCATE (lri_coefs(i)%lri_kinds)
1353 END DO
1354 DEALLOCATE (lri_coefs)
1355 END IF
1356
1357 NULLIFY (lri_coefs)
1358
1359 END SUBROUTINE deallocate_lri_coefs
1360
1361! **************************************************************************************************
1362!> \brief releases the given lri_force_type
1363!> \param lri_force the integral storage environment that is released
1364! **************************************************************************************************
1365 SUBROUTINE deallocate_lri_force_components(lri_force)
1366
1367 TYPE(lri_force_type), POINTER :: lri_force
1368
1369 IF (ASSOCIATED(lri_force)) THEN
1370 IF (ASSOCIATED(lri_force%st)) THEN
1371 DEALLOCATE (lri_force%st)
1372 END IF
1373 IF (ASSOCIATED(lri_force%dssn)) THEN
1374 DEALLOCATE (lri_force%dssn)
1375 END IF
1376 IF (ASSOCIATED(lri_force%dsst)) THEN
1377 DEALLOCATE (lri_force%dsst)
1378 END IF
1379 IF (ASSOCIATED(lri_force%dtvec)) THEN
1380 DEALLOCATE (lri_force%dtvec)
1381 END IF
1382 DEALLOCATE (lri_force)
1383 END IF
1384
1385 NULLIFY (lri_force)
1386
1387 END SUBROUTINE deallocate_lri_force_components
1388
1389END MODULE lri_environment_types
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
basis_set_types
Definition basis_set_types.F:15
basis_set_types::deallocate_gto_basis_set
subroutine, public deallocate_gto_basis_set(gto_basis_set)
...
Definition basis_set_types.F:168
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
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
kinds::sp
integer, parameter, public sp
Definition kinds.F:33
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
lri_environment_types::deallocate_bas_properties
subroutine, public deallocate_bas_properties(lri_env)
deallocates one-center overlap integrals, integral of ri basis and scon matrices
Definition lri_environment_types.F:1058
lri_environment_types::allocate_lri_ints_rho
subroutine, public allocate_lri_ints_rho(lri_env, lri_ints_rho, nkind)
allocate lri_ints_rho, storing integral for the exact density
Definition lri_environment_types.F:786
lri_environment_types::lri_env_create
subroutine, public lri_env_create(lri_env)
creates and initializes an lri_env
Definition lri_environment_types.F:390
lri_environment_types::deallocate_lri_ppl_ints
subroutine, public deallocate_lri_ppl_ints(lri_ppl_ints)
deallocates the given lri_ppl_ints
Definition lri_environment_types.F:1213
lri_environment_types::allocate_lri_ppl_ints
subroutine, public allocate_lri_ppl_ints(lri_env, lri_ppl_ints, atomic_kind_set)
allocate lri_ppl_ints, matrices that store LRI integrals
Definition lri_environment_types.F:753
lri_environment_types::deallocate_lri_force_components
subroutine, public deallocate_lri_force_components(lri_force)
releases the given lri_force_type
Definition lri_environment_types.F:1366
lri_environment_types::allocate_lri_coefs
subroutine, public allocate_lri_coefs(lri_env, lri_density, atomic_kind_set)
creates and initializes lri_coefs
Definition lri_environment_types.F:974
lri_environment_types::allocate_lri_force_components
subroutine, public allocate_lri_force_components(lri_force, nfa, nfb)
creates and initializes lri_force
Definition lri_environment_types.F:1029
lri_environment_types::lri_density_release
subroutine, public lri_density_release(lri_density)
releases the given lri_density
Definition lri_environment_types.F:552
lri_environment_types::allocate_lri_ints
subroutine, public allocate_lri_ints(lri_env, lri_ints, nkind)
allocate lri_ints, matrices that store LRI integrals
Definition lri_environment_types.F:567
lri_environment_types::deallocate_lri_ints
subroutine, public deallocate_lri_ints(lri_ints)
deallocates the given lri_ints
Definition lri_environment_types.F:1106
lri_environment_types::deallocate_lri_ints_rho
subroutine, public deallocate_lri_ints_rho(lri_ints_rho)
deallocates the given lri_ints_rho
Definition lri_environment_types.F:1237
lri_environment_types::lri_env_release
subroutine, public lri_env_release(lri_env)
releases the given lri_env
Definition lri_environment_types.F:431
lri_environment_types::lri_density_create
subroutine, public lri_density_create(lri_density)
creates and initializes an lri_density environment
Definition lri_environment_types.F:537
lri_environment_types::allocate_lri_rhos
subroutine, public allocate_lri_rhos(lri_env, lri_rhos, nspin, nkind)
creates and initializes lri_rhos
Definition lri_environment_types.F:862
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::pswitch
real(kind=dp) function, public pswitch(x, a, b, order)
Polynomial (5th degree) switching function f(a) = 1 .... f(b) = 0 with f'(a) = f"(a) = f'(b) = f"(b) ...
Definition mathlib.F:99
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::release_neighbor_list_sets
subroutine, public release_neighbor_list_sets(nlists)
releases an array of neighbor_list_sets
Definition qs_neighbor_list_types.F:1097
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::neighbor_list_iterator_release
subroutine, public neighbor_list_iterator_release(iterator_set)
...
Definition qs_neighbor_list_types.F:251
qs_neighbor_list_types::neighbor_list_iterate
integer function, public neighbor_list_iterate(iterator_set, mepos)
...
Definition qs_neighbor_list_types.F:351
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
qs_o3c_types
3-center overlap type integrals containers
Definition qs_o3c_types.F:12
qs_o3c_types::release_o3c_container
subroutine, public release_o3c_container(o3c_container)
...
Definition qs_o3c_types.F:225
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:93
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:71
lri_environment_types::carray
Definition lri_environment_types.F:47
lri_environment_types::int_container
Definition lri_environment_types.F:53
lri_environment_types::lri_density_type
Definition lri_environment_types.F:357
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:269
lri_environment_types::lri_force_type
Definition lri_environment_types.F:347
lri_environment_types::lri_int_rho_type
Definition lri_environment_types.F:154
lri_environment_types::lri_int_type
Definition lri_environment_types.F:91
lri_environment_types::lri_kind_type
Definition lri_environment_types.F:330
lri_environment_types::lri_list_type
Definition lri_environment_types.F:173
lri_environment_types::lri_rhoab_type
Definition lri_environment_types.F:58
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
qs_o3c_types::o3c_container_type
Definition qs_o3c_types.F:56