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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 2000-2025 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_api, ONLY: dbcsr_p_type
25 USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
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 = -1
49 REAL(kind=dp), DIMENSION(:), POINTER :: cdp => null()
50 REAL(kind=sp), DIMENSION(:), POINTER :: csp => null()
51 INTEGER(INT_8), DIMENSION(:), POINTER :: cip => null()
52 END TYPE carray
53
54 TYPE int_container
55 INTEGER :: na = -1, nb = -1, nc = -1
56 TYPE(carray), DIMENSION(:), POINTER :: ca => null()
57 END TYPE int_container
58! **************************************************************************************************
59 TYPE lri_rhoab_type
60 ! number of spherical basis functions (a)
61 INTEGER :: nba = -1
62 ! number of spherical basis functions (b)
63 INTEGER :: nbb = -1
64 ! number of spherical fit basis functions (ai)
65 INTEGER :: nfa = -1
66 ! number of spherical fit basis functions (bi)
67 INTEGER :: nfb = -1
68 ! expansion coeffs for RI density
69 REAL(kind=dp), DIMENSION(:), POINTER :: avec => null()
70 REAL(kind=dp), DIMENSION(:), POINTER :: aveca => null()
71 REAL(kind=dp), DIMENSION(:), POINTER :: avecb => null()
72 ! projection coeffs for RI density: SUM_ab (ab,i)*Pab
73 REAL(kind=dp), DIMENSION(:), POINTER :: tvec => null()
74 REAL(kind=dp), DIMENSION(:), POINTER :: tveca => null()
75 REAL(kind=dp), DIMENSION(:), POINTER :: tvecb => null()
76 ! integral (ai) * sinv * tvec
77 REAL(kind=dp) :: nst = 0.0_dp
78 REAL(kind=dp) :: nsta = 0.0_dp
79 REAL(kind=dp) :: nstb = 0.0_dp
80 ! Lagrange parameter
81 REAL(kind=dp) :: lambda = 0.0_dp
82 REAL(kind=dp) :: lambdaa = 0.0_dp
83 REAL(kind=dp) :: lambdab = 0.0_dp
84 ! Charge of pair density
85 REAL(kind=dp) :: charge = 0.0_dp
86 REAL(kind=dp) :: chargea = 0.0_dp
87 REAL(kind=dp) :: chargeb = 0.0_dp
88 END TYPE lri_rhoab_type
89
90! **************************************************************************************************
91
92 TYPE lri_int_type
93 ! whether to calculate force for pair
94 LOGICAL :: calc_force_pair = .false.
95 ! number of spherical basis functions (a)
96 INTEGER :: nba = -1
97 ! number of spherical basis functions (b)
98 INTEGER :: nbb = -1
99 ! number of spherical fit basis functions (ai)
100 INTEGER :: nfa = -1
101 ! number of spherical fit basis functions (bi)
102 INTEGER :: nfb = -1
103 ! condition number of overlap matrix
104 REAL(kind=dp) :: cond_num = 0.0_dp
105 ! integrals (a,b,ai)
106 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: abaint
107 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: abascr
108 ! integrals (a,b,b)
109 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: abbint
110 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: abbscr
111 ! compressed aba integrals
112 TYPE(int_container) :: cabai = int_container()
113 ! compressed abb integrals
114 TYPE(int_container) :: cabbi = int_container()
115 ! integrals (da/dA,b,dai/dA)
116 REAL(kind=dp), DIMENSION(:, :, :, :), ALLOCATABLE :: dabdaint
117 ! integrals (da/dA,b,bi)
118 REAL(kind=dp), DIMENSION(:, :, :, :), ALLOCATABLE :: dabbint
119 ! integrals (a,b)
120 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: soo
121 ! derivative d(a,b)/dA
122 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: dsoo
123 ! integrals (ai,bi)
124 REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: sab
125 ! derivative d(ai,bi)/dA
126 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: dsab
127 ! inverse of integrals (ai,bi)
128 REAL(kind=dp), DIMENSION(:, :), POINTER :: sinv => null()
129 ! integral (ai) / (bi), dim(1..nfa,nfa+1..nfa+nfb)
130 REAL(kind=dp), DIMENSION(:), POINTER :: n => null()
131 ! sinv * (ai)
132 REAL(kind=dp), DIMENSION(:), POINTER :: sn => null()
133 ! (ai) * sinv * (ai)
134 REAL(kind=dp) :: nsn = 0.0_dp
135 ! distant pair approximation
136 LOGICAL :: lrisr = .false.
137 LOGICAL :: lriff = .false.
138 REAL(kind=dp) :: wsr = 0.0_dp, wff = 0.0_dp, dwsr = 0.0_dp, dwff = 0.0_dp
139 REAL(kind=dp), DIMENSION(:, :), POINTER :: asinv => null(), bsinv => null()
140 REAL(kind=dp), DIMENSION(:), POINTER :: na => null(), nb => null()
141 REAL(kind=dp), DIMENSION(:), POINTER :: sna => null(), snb => null()
142 REAL(kind=dp) :: nsna = 0.0_dp, nsnb = 0.0_dp
143 !
144 ! dmax: max deviation for integrals of primitive gtos; for debugging
145 ! dmax for overlap integrals (ai,bi); fit bas
146 REAL(kind=dp) :: dmax_ab = 0.0_dp
147 ! dmax for overlap integrals (a,b); orb bas
148 REAL(kind=dp) :: dmax_oo = 0.0_dp
149 ! dmax for integrals (a,b,ai)
150 REAL(kind=dp) :: dmax_aba = 0.0_dp
151 ! dmax for integrals (a,b,bi)
152 REAL(kind=dp) :: dmax_abb = 0.0_dp
153 END TYPE lri_int_type
154
155 TYPE lri_int_rho_type
156 ! integrals (aa,bb), orb basis
157 REAL(kind=dp), DIMENSION(:, :, :, :), POINTER :: soaabb => null()
158 ! dmax for (aa,bb) integrals; for debugging
159 REAL(kind=dp) :: dmax_aabb = 0.0_dp
160 END TYPE lri_int_rho_type
161
162 TYPE lri_node_type
163 INTEGER :: nnode = 0
164 TYPE(lri_int_type), DIMENSION(:), POINTER :: lri_int => null()
165 TYPE(lri_int_rho_type), DIMENSION(:), POINTER :: lri_int_rho => null()
166 TYPE(lri_rhoab_type), DIMENSION(:), POINTER :: lri_rhoab => null()
167 END TYPE lri_node_type
168
169 TYPE lri_atom_type
170 INTEGER :: natom = 0
171 TYPE(lri_node_type), DIMENSION(:), POINTER :: lri_node => null()
172 END TYPE lri_atom_type
173
174 TYPE lri_list_type
175 INTEGER :: nkind = 0
176 TYPE(lri_atom_type), DIMENSION(:), POINTER :: lri_atom => null()
177 END TYPE lri_list_type
178
179 TYPE lri_list_p_type
180 TYPE(lri_list_type), POINTER :: lri_list => null()
181 END TYPE lri_list_p_type
182
183! **************************************************************************************************
184
185 TYPE lri_bas_type
186 INTEGER, DIMENSION(:, :, :), POINTER :: orb_index => null()
187 INTEGER, DIMENSION(:, :, :), POINTER :: ri_index => null()
188 ! integral of ri basis fbas
189 REAL(kind=dp), DIMENSION(:), POINTER :: int_fbas => null()
190 ! self overlap ri basis
191 REAL(kind=dp), DIMENSION(:, :), POINTER :: ri_ovlp => null()
192 ! inverse of self overlap ri basis
193 REAL(kind=dp), DIMENSION(:, :), POINTER :: ri_ovlp_inv => null()
194 ! self overlap orb basis
195 REAL(kind=dp), DIMENSION(:, :), POINTER :: orb_ovlp => null()
196 ! self overlap (a,a,fa)
197 REAL(kind=dp), DIMENSION(:, :, :), ALLOCATABLE :: ovlp3
198 ! contraction matrix for SHG integrals ri basis
199 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: scon_ri => null()
200 ! contraction matrix for SHG integrals orb basis
201 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: scon_orb => null()
202 ! contraction matrix for SHG integrals aba/abb
203 REAL(kind=dp), DIMENSION(:, :, :, :), POINTER :: scon_mix => null()
204 END TYPE lri_bas_type
205
206! **************************************************************************************************
207
208 TYPE lri_clebsch_gordon_type
209 ! Clebsch-Gordon (CG) coefficients
210 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: cg_coeff => null()
211 ! list of non-zero CG coefficients
212 INTEGER, DIMENSION(:, :, :), POINTER :: cg_none0_list => null()
213 ! number of non-zero CG coefficients
214 INTEGER, DIMENSION(:, :), POINTER :: ncg_none0 => null()
215 END TYPE lri_clebsch_gordon_type
216
217! **************************************************************************************************
218
219 TYPE lri_ppl_type
220 ! integrals Vppl*fbas (potential*fit basis) dim(natom,nsgf)
221 REAL(kind=dp), DIMENSION(:, :), POINTER :: v_int => null()
222 END TYPE lri_ppl_type
223
224 TYPE lri_ppl_int_type
225 TYPE(lri_ppl_type), DIMENSION(:), POINTER :: lri_ppl => null()
226 REAL(kind=dp) :: ecore_pp_ri = 0.0_dp
227 END TYPE lri_ppl_int_type
228
229! **************************************************************************************************
230
231 TYPE ri_fit_type
232 INTEGER, DIMENSION(:, :), POINTER :: bas_ptr => null()
233 REAL(kind=dp), DIMENSION(:), POINTER :: nvec => null()
234 REAL(kind=dp), DIMENSION(:), POINTER :: rm1n => null()
235 REAL(kind=dp), DIMENSION(:, :), POINTER :: tvec => null()
236 REAL(kind=dp), DIMENSION(:, :), POINTER :: rm1t => null()
237 REAL(kind=dp), DIMENSION(:, :), POINTER :: avec => null()
238 REAL(kind=dp), DIMENSION(:, :), POINTER :: fout => null()
239 REAL(kind=dp) :: ntrm1n = 0.0_dp
240 REAL(kind=dp), DIMENSION(2) :: ftrm1n = 0.0_dp
241 REAL(kind=dp), DIMENSION(2) :: echarge = 0.0_dp
242 REAL(kind=dp), DIMENSION(2) :: lambda = 0.0_dp
243 END TYPE ri_fit_type
244
245! **************************************************************************************************
246 TYPE wmat_type
247 REAL(kind=dp), DIMENSION(:, :), POINTER :: mat => null()
248 END TYPE wmat_type
249
250 TYPE wbas_type
251 REAL(kind=dp), DIMENSION(:), POINTER :: vec => null()
252 END TYPE wbas_type
253! **************************************************************************************************
254 TYPE stat_type
255 REAL(kind=dp) :: pairs_tt = 0.0_dp
256 REAL(kind=dp) :: pairs_sr = 0.0_dp
257 REAL(kind=dp) :: pairs_ff = 0.0_dp
258 REAL(kind=dp) :: overlap_error = 0.0_dp
259 REAL(kind=dp) :: rho_tt = 0.0_dp
260 REAL(kind=dp) :: rho_sr = 0.0_dp
261 REAL(kind=dp) :: rho_ff = 0.0_dp
262 REAL(kind=dp) :: rho_1c = 0.0_dp
263 REAL(kind=dp) :: coef_mem = 0.0_dp
264 REAL(kind=dp) :: oint_mem = 0.0_dp
265 REAL(kind=dp) :: rhos_mem = 0.0_dp
266 REAL(kind=dp) :: abai_mem = 0.0_dp
267 REAL(kind=dp) :: ppli_mem = 0.0_dp
268 END TYPE stat_type
269! **************************************************************************************************
270
271 TYPE lri_environment_type
272 ! parameter for (pseudo)inverse of overlap
273 INTEGER :: lri_overlap_inv = -1
274 ! flag for debugging lri integrals
275 LOGICAL :: debug = .false.
276 ! flag for shg (solid haromonic Gaussian) integrals
277 LOGICAL :: use_shg_integrals = .false.
278 ! parameter for inversion (autoselect); maximal condition
279 ! number up to where inversion is legal
280 REAL(kind=dp) :: cond_max = 0.0_dp
281 ! parameter for checking distance between atom pairs
282 REAL(kind=dp) :: delta = 0.0_dp
283 ! threshold for aba and abb integrals
284 REAL(kind=dp) :: eps_o3_int = 0.0_dp
285 ! orbital basis set
286 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: orb_basis => null()
287 ! lri (fit) basis set
288 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: ri_basis => null()
289 ! orb_basis neighborlist
290 TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: soo_list => null()
291 TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: saa_list => null()
292 TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: soa_list => null()
293 ! local RI integrals
294 TYPE(lri_list_type), POINTER :: lri_ints => null()
295 ! local Vppl integrals
296 TYPE(lri_ppl_int_type), POINTER :: lri_ppl_ints => null()
297 ! local integral of rho**2; for optimization
298 TYPE(lri_list_type), POINTER :: lri_ints_rho => null()
299 ! properties of orb and aux basis
300 TYPE(lri_bas_type), DIMENSION(:), POINTER :: bas_prop => null()
301 ! Clebsch-Gordon for solid harmonics
302 TYPE(lri_clebsch_gordon_type), POINTER :: cg_shg => null()
303 ! orbital basis overlap
304 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ob_smat => null()
305 ! statistics
306 LOGICAL :: statistics = .false.
307 TYPE(stat_type) :: stat = stat_type()
308 ! exact one-center terms
309 LOGICAL :: exact_1c_terms = .false.
310 ! use RI for local pp
311 LOGICAL :: ppl_ri = .false.
312 ! store integrals (needed for basis optimization)
313 LOGICAL :: store_integrals = .false.
314 ! distant pair approximation
315 LOGICAL :: distant_pair_approximation = .false.
316 CHARACTER(len=10) :: distant_pair_method = ""
317 REAL(kind=dp) :: r_in = 0.0_dp
318 REAL(kind=dp) :: r_out = 0.0_dp
319 REAL(kind=dp), DIMENSION(:), POINTER :: aradius => null()
320 TYPE(wbas_type), DIMENSION(:), POINTER :: wbas => null()
321 TYPE(wmat_type), DIMENSION(:, :), POINTER :: wmat => null()
322 ! RI overlap and inverse
323 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ri_smat => null(), &
324 ri_sinv => null()
325 TYPE(ri_fit_type), POINTER :: ri_fit => null()
326 CHARACTER(len=10) :: ri_sinv_app = ""
327 TYPE(o3c_container_type), POINTER :: o3c => null()
328 END TYPE lri_environment_type
329
330! **************************************************************************************************
331
332 TYPE lri_kind_type
333 ! expansion coeff for lri density dim(natom,nsgf)
334 REAL(kind=dp), DIMENSION(:, :), POINTER :: acoef => null()
335 ! integrals V*fbas (potential*fit basis) dim(natom,nsgf)
336 REAL(kind=dp), DIMENSION(:, :), POINTER :: v_int => null()
337 ! SUM_i integral(V*fbas_i)*davec/dR dim(natom,3)
338 REAL(kind=dp), DIMENSION(:, :), POINTER :: v_dadr => null()
339 ! integrals V*dfbas/dR
340 REAL(kind=dp), DIMENSION(:, :), POINTER :: v_dfdr => null()
341 END TYPE lri_kind_type
342
343 TYPE lri_spin_type
344 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_kinds => null()
345 END TYPE lri_spin_type
346
347! **************************************************************************************************
348
349 TYPE lri_force_type
350 REAL(kind=dp), DIMENSION(:), POINTER :: st => null()
351 REAL(kind=dp), DIMENSION(:, :), POINTER :: dssn => null(), &
352 dsst => null()
353 ! derivative dtvec/dR
354 REAL(kind=dp), DIMENSION(:, :), POINTER :: dtvec => null()
355 END TYPE lri_force_type
356
357! **************************************************************************************************
358
359 TYPE lri_density_type
360 INTEGER :: nspin = 0
361 ! pair density expansion (nspin)
362 TYPE(lri_list_p_type), DIMENSION(:), POINTER :: lri_rhos => null()
363 ! coefficients of RI expansion and gradients (nspin)
364 TYPE(lri_spin_type), DIMENSION(:), POINTER :: lri_coefs => null()
365 END TYPE lri_density_type
366
367! **************************************************************************************************
368
369 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'lri_environment_types'
370
371 PUBLIC :: lri_environment_type, &
372 lri_force_type, lri_list_type, &
373 lri_int_type, lri_int_rho_type, lri_density_type, &
374 lri_kind_type, lri_rhoab_type
375 PUBLIC :: int_container, carray
376 PUBLIC :: lri_env_create, lri_env_release, allocate_lri_coefs, &
377 allocate_lri_ints, allocate_lri_ints_rho, lri_density_create, &
378 allocate_lri_ppl_ints, deallocate_lri_ppl_ints, &
379 lri_density_release, allocate_lri_rhos, allocate_lri_force_components, &
380 deallocate_lri_ints, deallocate_lri_ints_rho, &
381 deallocate_lri_force_components, deallocate_bas_properties
382
383! **************************************************************************************************
384
385CONTAINS
386
387! **************************************************************************************************
388!> \brief creates and initializes an lri_env
389!> \param lri_env the lri_environment you want to create
390! **************************************************************************************************
391 SUBROUTINE lri_env_create(lri_env)
392
393 TYPE(lri_environment_type), INTENT(OUT) :: lri_env
394
395 lri_env%debug = .false.
396 lri_env%delta = 1.e-6_dp
397
398 lri_env%store_integrals = .false.
399
400 NULLIFY (lri_env%orb_basis)
401 NULLIFY (lri_env%ri_basis)
402
403 NULLIFY (lri_env%soo_list)
404 NULLIFY (lri_env%saa_list)
405 NULLIFY (lri_env%soa_list)
406 NULLIFY (lri_env%lri_ints)
407 NULLIFY (lri_env%lri_ppl_ints)
408 NULLIFY (lri_env%lri_ints_rho)
409 NULLIFY (lri_env%bas_prop)
410
411 NULLIFY (lri_env%ob_smat)
412 NULLIFY (lri_env%ri_smat)
413 NULLIFY (lri_env%ri_sinv)
414 NULLIFY (lri_env%ri_fit)
415 NULLIFY (lri_env%o3c)
416 NULLIFY (lri_env%aradius)
417 NULLIFY (lri_env%wmat)
418 NULLIFY (lri_env%wbas)
419
420 NULLIFY (lri_env%cg_shg)
421 ALLOCATE (lri_env%cg_shg)
422 NULLIFY (lri_env%cg_shg%cg_coeff)
423 NULLIFY (lri_env%cg_shg%cg_none0_list)
424 NULLIFY (lri_env%cg_shg%ncg_none0)
425
426 END SUBROUTINE lri_env_create
427
428! **************************************************************************************************
429!> \brief releases the given lri_env
430!> \param lri_env the lri environment to release
431! **************************************************************************************************
432 SUBROUTINE lri_env_release(lri_env)
433
434 TYPE(lri_environment_type), INTENT(INOUT) :: lri_env
435
436 INTEGER :: i, ikind, j, nkind
437
438 ! deallocate basis sets
439 IF (ASSOCIATED(lri_env%orb_basis)) THEN
440 nkind = SIZE(lri_env%orb_basis)
441 DO ikind = 1, nkind
442 CALL deallocate_gto_basis_set(lri_env%orb_basis(ikind)%gto_basis_set)
443 END DO
444 DEALLOCATE (lri_env%orb_basis)
445 END IF
446 IF (ASSOCIATED(lri_env%ri_basis)) THEN
447 nkind = SIZE(lri_env%ri_basis)
448 DO ikind = 1, nkind
449 CALL deallocate_gto_basis_set(lri_env%ri_basis(ikind)%gto_basis_set)
450 END DO
451 DEALLOCATE (lri_env%ri_basis)
452 END IF
453 CALL release_neighbor_list_sets(lri_env%soo_list)
454 CALL release_neighbor_list_sets(lri_env%saa_list)
455 CALL release_neighbor_list_sets(lri_env%soa_list)
456 IF (ASSOCIATED(lri_env%lri_ints)) THEN
457 CALL deallocate_lri_ints(lri_env%lri_ints)
458 END IF
459 IF (ASSOCIATED(lri_env%lri_ppl_ints)) THEN
460 CALL deallocate_lri_ppl_ints(lri_env%lri_ppl_ints)
461 END IF
462 IF (ASSOCIATED(lri_env%lri_ints_rho)) THEN
463 CALL deallocate_lri_ints_rho(lri_env%lri_ints_rho)
464 END IF
465 CALL deallocate_bas_properties(lri_env)
466 IF (ASSOCIATED(lri_env%aradius)) THEN
467 DEALLOCATE (lri_env%aradius)
468 END IF
469 IF (ASSOCIATED(lri_env%wmat)) THEN
470 DO i = 1, SIZE(lri_env%wmat, 1)
471 DO j = 1, SIZE(lri_env%wmat, 2)
472 IF (ASSOCIATED(lri_env%wmat(i, j)%mat)) THEN
473 DEALLOCATE (lri_env%wmat(i, j)%mat)
474 END IF
475 END DO
476 END DO
477 DEALLOCATE (lri_env%wmat)
478 END IF
479 IF (ASSOCIATED(lri_env%wbas)) THEN
480 DO i = 1, SIZE(lri_env%wbas, 1)
481 IF (ASSOCIATED(lri_env%wbas(i)%vec)) THEN
482 DEALLOCATE (lri_env%wbas(i)%vec)
483 END IF
484 END DO
485 DEALLOCATE (lri_env%wbas)
486 END IF
487 IF (ASSOCIATED(lri_env%cg_shg)) THEN
488 IF (ASSOCIATED(lri_env%cg_shg%cg_coeff)) THEN
489 DEALLOCATE (lri_env%cg_shg%cg_coeff)
490 END IF
491 IF (ASSOCIATED(lri_env%cg_shg%cg_none0_list)) THEN
492 DEALLOCATE (lri_env%cg_shg%cg_none0_list)
493 END IF
494 IF (ASSOCIATED(lri_env%cg_shg%ncg_none0)) THEN
495 DEALLOCATE (lri_env%cg_shg%ncg_none0)
496 END IF
497 DEALLOCATE (lri_env%cg_shg)
498 END IF
499 ! RI
500 IF (ASSOCIATED(lri_env%ob_smat)) CALL dbcsr_deallocate_matrix_set(lri_env%ob_smat)
501 IF (ASSOCIATED(lri_env%ri_smat)) CALL dbcsr_deallocate_matrix_set(lri_env%ri_smat)
502 IF (ASSOCIATED(lri_env%ri_sinv)) CALL dbcsr_deallocate_matrix_set(lri_env%ri_sinv)
503 IF (ASSOCIATED(lri_env%ri_fit)) THEN
504 IF (ASSOCIATED(lri_env%ri_fit%nvec)) THEN
505 DEALLOCATE (lri_env%ri_fit%nvec)
506 END IF
507 IF (ASSOCIATED(lri_env%ri_fit%rm1n)) THEN
508 DEALLOCATE (lri_env%ri_fit%rm1n)
509 END IF
510 IF (ASSOCIATED(lri_env%ri_fit%tvec)) THEN
511 DEALLOCATE (lri_env%ri_fit%tvec)
512 END IF
513 IF (ASSOCIATED(lri_env%ri_fit%rm1t)) THEN
514 DEALLOCATE (lri_env%ri_fit%rm1t)
515 END IF
516 IF (ASSOCIATED(lri_env%ri_fit%avec)) THEN
517 DEALLOCATE (lri_env%ri_fit%avec)
518 END IF
519 IF (ASSOCIATED(lri_env%ri_fit%fout)) THEN
520 DEALLOCATE (lri_env%ri_fit%fout)
521 END IF
522 IF (ASSOCIATED(lri_env%ri_fit%bas_ptr)) THEN
523 DEALLOCATE (lri_env%ri_fit%bas_ptr)
524 END IF
525 DEALLOCATE (lri_env%ri_fit)
526 END IF
527 IF (ASSOCIATED(lri_env%o3c)) THEN
528 CALL release_o3c_container(lri_env%o3c)
529 DEALLOCATE (lri_env%o3c)
530 END IF
531
532 END SUBROUTINE lri_env_release
533
534! **************************************************************************************************
535!> \brief creates and initializes an lri_density environment
536!> \param lri_density the lri_density environment you want to create
537! **************************************************************************************************
538 SUBROUTINE lri_density_create(lri_density)
539
540 TYPE(lri_density_type), INTENT(OUT) :: lri_density
541
542 lri_density%nspin = 0
543
544 NULLIFY (lri_density%lri_rhos)
545 NULLIFY (lri_density%lri_coefs)
546
547 END SUBROUTINE lri_density_create
548
549! **************************************************************************************************
550!> \brief releases the given lri_density
551!> \param lri_density the lri_density to release
552! **************************************************************************************************
553 SUBROUTINE lri_density_release(lri_density)
554
555 TYPE(lri_density_type), INTENT(INOUT) :: lri_density
556
557 CALL deallocate_lri_rhos(lri_density%lri_rhos)
558 CALL deallocate_lri_coefs(lri_density%lri_coefs)
559
560 END SUBROUTINE lri_density_release
561
562! **************************************************************************************************
563!> \brief allocate lri_ints, matrices that store LRI integrals
564!> \param lri_env ...
565!> \param lri_ints structure storing the LRI integrals
566!> \param nkind number of atom kinds
567! **************************************************************************************************
568 SUBROUTINE allocate_lri_ints(lri_env, lri_ints, nkind)
569
570 TYPE(lri_environment_type), POINTER :: lri_env
571 TYPE(lri_list_type), POINTER :: lri_ints
572 INTEGER, INTENT(IN) :: nkind
573
574 INTEGER :: i, iac, iatom, ikind, ilist, jatom, &
575 jkind, jneighbor, nba, nbb, nfa, nfb, &
576 nlist, nn, nneighbor
577 LOGICAL :: dpa, e1c
578 REAL(kind=dp) :: dab, ra, rab(3), rb
579 TYPE(gto_basis_set_type), POINTER :: fbasa, fbasb, obasa, obasb
580 TYPE(lri_int_type), POINTER :: lrii
581 TYPE(neighbor_list_iterator_p_type), &
582 DIMENSION(:), POINTER :: nl_iterator
583
584 cpassert(ASSOCIATED(lri_env))
585
586 NULLIFY (fbasa, fbasb, lrii, nl_iterator, obasa, obasb)
587
588 ALLOCATE (lri_ints)
589
590 dpa = lri_env%distant_pair_approximation
591 ra = lri_env%r_in
592 rb = lri_env%r_out
593 lri_env%stat%oint_mem = 0.0_dp
594
595 lri_ints%nkind = nkind
596 ALLOCATE (lri_ints%lri_atom(nkind*nkind))
597
598 DO i = 1, nkind*nkind
599 NULLIFY (lri_ints%lri_atom(i)%lri_node)
600 lri_ints%lri_atom(i)%natom = 0
601 END DO
602
603 CALL neighbor_list_iterator_create(nl_iterator, lri_env%soo_list)
604 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
605
606 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
607 nlist=nlist, ilist=ilist, nnode=nneighbor, inode=jneighbor, &
608 iatom=iatom, jatom=jatom, r=rab)
609
610 iac = ikind + nkind*(jkind - 1)
611 dab = sqrt(sum(rab*rab))
612
613 obasa => lri_env%orb_basis(ikind)%gto_basis_set
614 obasb => lri_env%orb_basis(jkind)%gto_basis_set
615 fbasa => lri_env%ri_basis(ikind)%gto_basis_set
616 fbasb => lri_env%ri_basis(jkind)%gto_basis_set
617
618 IF (.NOT. ASSOCIATED(obasa)) cycle
619 IF (.NOT. ASSOCIATED(obasb)) cycle
620
621 IF (.NOT. ASSOCIATED(lri_ints%lri_atom(iac)%lri_node)) THEN
622 lri_ints%lri_atom(iac)%natom = nlist
623 ALLOCATE (lri_ints%lri_atom(iac)%lri_node(nlist))
624 DO i = 1, nlist
625 NULLIFY (lri_ints%lri_atom(iac)%lri_node(i)%lri_int)
626 lri_ints%lri_atom(iac)%lri_node(i)%nnode = 0
627 END DO
628 END IF
629 IF (.NOT. ASSOCIATED(lri_ints%lri_atom(iac)%lri_node(ilist)%lri_int)) THEN
630 lri_ints%lri_atom(iac)%lri_node(ilist)%nnode = nneighbor
631 ALLOCATE (lri_ints%lri_atom(iac)%lri_node(ilist)%lri_int(nneighbor))
632 END IF
633
634 lrii => lri_ints%lri_atom(iac)%lri_node(ilist)%lri_int(jneighbor)
635
636 nba = obasa%nsgf
637 nbb = obasb%nsgf
638 nfa = fbasa%nsgf
639 nfb = fbasb%nsgf
640 nn = nfa + nfb
641
642 IF (iatom == jatom .AND. dab < lri_env%delta) THEN
643 e1c = lri_env%exact_1c_terms
644 ELSE
645 e1c = .false.
646 END IF
647
648 IF (.NOT. e1c) THEN
649 ALLOCATE (lrii%abascr(nfa))
650 lrii%abascr = 0._dp
651 ALLOCATE (lrii%abbscr(nfb))
652 lrii%abbscr = 0._dp
653 lri_env%stat%oint_mem = lri_env%stat%oint_mem + nfa + nfb
654 END IF
655
656 IF (dpa) THEN
657 lrii%wsr = pswitch(dab, ra, rb, 0)
658 lrii%wff = 1.0_dp - lrii%wsr
659 lrii%dwsr = pswitch(dab, ra, rb, 1)
660 lrii%dwff = -lrii%dwsr
661 lrii%lrisr = (lrii%wsr > 0.0_dp)
662 lrii%lriff = (lrii%wff > 0.0_dp)
663 NULLIFY (lrii%asinv, lrii%bsinv)
664 ELSE
665 lrii%lrisr = .true.
666 lrii%lriff = .false.
667 lrii%wsr = 1.0_dp
668 lrii%wff = 0.0_dp
669 lrii%dwsr = 0.0_dp
670 lrii%dwff = 0.0_dp
671 NULLIFY (lrii%asinv, lrii%bsinv)
672 END IF
673
674 ! compressed storage
675 NULLIFY (lrii%cabai%ca, lrii%cabbi%ca)
676
677 ! full LRI method term
678 IF (lrii%lrisr) THEN
679 IF (e1c) THEN
680 NULLIFY (lrii%n, lrii%sn)
681 NULLIFY (lrii%sinv)
682 ELSE
683 ALLOCATE (lrii%soo(nba, nbb))
684 lri_env%stat%oint_mem = lri_env%stat%oint_mem + nba*nbb
685 lrii%soo = 0._dp
686
687 IF (iatom == jatom .AND. dab < lri_env%delta) THEN
688 ALLOCATE (lrii%sinv(nfa, nfa))
689 lri_env%stat%oint_mem = lri_env%stat%oint_mem + nfa*nfa
690 ELSE
691 ALLOCATE (lrii%sinv(nn, nn))
692 lri_env%stat%oint_mem = lri_env%stat%oint_mem + nn*nn
693 END IF
694 lrii%sinv = 0._dp
695
696 IF (iatom == jatom .AND. dab < lri_env%delta) THEN
697 ALLOCATE (lrii%n(nfa), lrii%sn(nfa))
698 lri_env%stat%oint_mem = lri_env%stat%oint_mem + 2.*nfa
699 ELSE
700 ALLOCATE (lrii%n(nn), lrii%sn(nn))
701 lri_env%stat%oint_mem = lri_env%stat%oint_mem + 2.*nn
702 END IF
703 lrii%n = 0._dp
704 lrii%sn = 0._dp
705 END IF
706 ELSE
707 NULLIFY (lrii%n, lrii%sn)
708 NULLIFY (lrii%sinv)
709 END IF
710
711 ! far field approximation
712 IF (lrii%lriff) THEN
713 lrii%asinv => lri_env%bas_prop(ikind)%ri_ovlp_inv
714 lrii%bsinv => lri_env%bas_prop(jkind)%ri_ovlp_inv
715 ALLOCATE (lrii%na(nfa), lrii%sna(nfa))
716 lri_env%stat%oint_mem = lri_env%stat%oint_mem + 2.*nfa
717 lrii%na = 0._dp
718 lrii%sna = 0._dp
719 ALLOCATE (lrii%nb(nfb), lrii%snb(nfb))
720 lri_env%stat%oint_mem = lri_env%stat%oint_mem + 2.*nfb
721 lrii%nb = 0._dp
722 lrii%snb = 0._dp
723 IF (.NOT. ALLOCATED(lrii%soo)) THEN
724 ALLOCATE (lrii%soo(nba, nbb))
725 lri_env%stat%oint_mem = lri_env%stat%oint_mem + nba*nbb
726 lrii%soo = 0._dp
727 ELSE
728 cpassert(SIZE(lrii%soo, 1) == nba .AND. SIZE(lrii%soo, 2) == nbb)
729 END IF
730 ELSE
731 NULLIFY (lrii%na, lrii%sna)
732 NULLIFY (lrii%nb, lrii%snb)
733 END IF
734
735 lrii%dmax_ab = 0._dp
736 lrii%dmax_oo = 0._dp
737 lrii%dmax_aba = 0._dp
738 lrii%dmax_abb = 0._dp
739
740 lrii%calc_force_pair = .false.
741
742 END DO
743
744 CALL neighbor_list_iterator_release(nl_iterator)
745
746 END SUBROUTINE allocate_lri_ints
747
748! **************************************************************************************************
749!> \brief allocate lri_ppl_ints, matrices that store LRI integrals
750!> \param lri_env ...
751!> \param lri_ppl_ints structure storing the LRI ppl integrals
752!> \param atomic_kind_set ...
753! **************************************************************************************************
754 SUBROUTINE allocate_lri_ppl_ints(lri_env, lri_ppl_ints, atomic_kind_set)
755
756 TYPE(lri_environment_type), POINTER :: lri_env
757 TYPE(lri_ppl_int_type), POINTER :: lri_ppl_ints
758 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
759
760 INTEGER :: ikind, natom, nfa, nkind
761 TYPE(atomic_kind_type), POINTER :: atomic_kind
762 TYPE(gto_basis_set_type), POINTER :: fbasa
763
764 cpassert(ASSOCIATED(lri_env))
765
766 lri_env%stat%ppli_mem = 0.0_dp
767 nkind = SIZE(atomic_kind_set)
768 ALLOCATE (lri_ppl_ints)
769 ALLOCATE (lri_ppl_ints%lri_ppl(nkind))
770 DO ikind = 1, nkind
771 fbasa => lri_env%ri_basis(ikind)%gto_basis_set
772 nfa = fbasa%nsgf
773 atomic_kind => atomic_kind_set(ikind)
774 CALL get_atomic_kind(atomic_kind=atomic_kind, natom=natom)
775 ALLOCATE (lri_ppl_ints%lri_ppl(ikind)%v_int(natom, nfa))
776 lri_env%stat%ppli_mem = lri_env%stat%ppli_mem + natom*nfa
777 END DO
778
779 END SUBROUTINE allocate_lri_ppl_ints
780
781! **************************************************************************************************
782!> \brief allocate lri_ints_rho, storing integral for the exact density
783!> \param lri_env ...
784!> \param lri_ints_rho structure storing the integrals (aa,bb)
785!> \param nkind number of atom kinds
786! **************************************************************************************************
787 SUBROUTINE allocate_lri_ints_rho(lri_env, lri_ints_rho, nkind)
788
789 TYPE(lri_environment_type), POINTER :: lri_env
790 TYPE(lri_list_type), POINTER :: lri_ints_rho
791 INTEGER, INTENT(IN) :: nkind
792
793 INTEGER :: i, iac, iatom, ikind, ilist, jatom, &
794 jkind, jneighbor, nba, nbb, nlist, &
795 nneighbor
796 TYPE(gto_basis_set_type), POINTER :: obasa, obasb
797 TYPE(lri_int_rho_type), POINTER :: lriir
798 TYPE(neighbor_list_iterator_p_type), &
799 DIMENSION(:), POINTER :: nl_iterator
800
801 cpassert(ASSOCIATED(lri_env))
802
803 ALLOCATE (lri_ints_rho)
804
805 lri_ints_rho%nkind = nkind
806 ALLOCATE (lri_ints_rho%lri_atom(nkind*nkind))
807
808 DO i = 1, nkind*nkind
809 NULLIFY (lri_ints_rho%lri_atom(i)%lri_node)
810 lri_ints_rho%lri_atom(i)%natom = 0
811 END DO
812
813 CALL neighbor_list_iterator_create(nl_iterator, lri_env%soo_list)
814 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
815
816 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
817 nlist=nlist, ilist=ilist, nnode=nneighbor, inode=jneighbor, &
818 iatom=iatom, jatom=jatom)
819
820 iac = ikind + nkind*(jkind - 1)
821
822 obasa => lri_env%orb_basis(ikind)%gto_basis_set
823 obasb => lri_env%orb_basis(jkind)%gto_basis_set
824
825 IF (.NOT. ASSOCIATED(obasa)) cycle
826 IF (.NOT. ASSOCIATED(obasb)) cycle
827
828 IF (.NOT. ASSOCIATED(lri_ints_rho%lri_atom(iac)%lri_node)) THEN
829 lri_ints_rho%lri_atom(iac)%natom = nlist
830 ALLOCATE (lri_ints_rho%lri_atom(iac)%lri_node(nlist))
831 DO i = 1, nlist
832 NULLIFY (lri_ints_rho%lri_atom(iac)%lri_node(i)%lri_int_rho)
833 lri_ints_rho%lri_atom(iac)%lri_node(i)%nnode = 0
834 END DO
835 END IF
836 IF (.NOT. ASSOCIATED(lri_ints_rho%lri_atom(iac)%lri_node(ilist)%lri_int_rho)) THEN
837 lri_ints_rho%lri_atom(iac)%lri_node(ilist)%nnode = nneighbor
838 ALLOCATE (lri_ints_rho%lri_atom(iac)%lri_node(ilist)%lri_int_rho(nneighbor))
839 END IF
840
841 lriir => lri_ints_rho%lri_atom(iac)%lri_node(ilist)%lri_int_rho(jneighbor)
842
843 nba = obasa%nsgf
844 nbb = obasb%nsgf
845
846 ALLOCATE (lriir%soaabb(nba, nba, nbb, nbb))
847 lriir%soaabb = 0._dp
848 lriir%dmax_aabb = 0._dp
849
850 END DO
851
852 CALL neighbor_list_iterator_release(nl_iterator)
853
854 END SUBROUTINE allocate_lri_ints_rho
855
856! **************************************************************************************************
857!> \brief creates and initializes lri_rhos
858!> \param lri_env ...
859!> \param lri_rhos structure storing tvec and avec
860!> \param nspin ...
861!> \param nkind number of atom kinds
862! **************************************************************************************************
863 SUBROUTINE allocate_lri_rhos(lri_env, lri_rhos, nspin, nkind)
864
865 TYPE(lri_environment_type), POINTER :: lri_env
866 TYPE(lri_list_p_type), DIMENSION(:), POINTER :: lri_rhos
867 INTEGER, INTENT(IN) :: nspin, nkind
868
869 INTEGER :: i, iac, iatom, ikind, ilist, ispin, &
870 jatom, jkind, jneighbor, nfa, nfb, &
871 nlist, nn, nneighbor
872 REAL(kind=dp) :: dab, rab(3)
873 TYPE(lri_int_type), POINTER :: lrii
874 TYPE(lri_list_type), POINTER :: lri_rho
875 TYPE(lri_rhoab_type), POINTER :: lrho
876 TYPE(neighbor_list_iterator_p_type), &
877 DIMENSION(:), POINTER :: nl_iterator
878
879 cpassert(ASSOCIATED(lri_env))
880
881 NULLIFY (lri_rho, lrho, lrii, nl_iterator)
882
883 ALLOCATE (lri_rhos(nspin))
884
885 lri_env%stat%rhos_mem = 0.0_dp
886
887 DO ispin = 1, nspin
888
889 ALLOCATE (lri_rhos(ispin)%lri_list)
890
891 lri_rhos(ispin)%lri_list%nkind = nkind
892 ALLOCATE (lri_rhos(ispin)%lri_list%lri_atom(nkind*nkind))
893
894 DO i = 1, nkind*nkind
895 NULLIFY (lri_rhos(ispin)%lri_list%lri_atom(i)%lri_node)
896 lri_rhos(ispin)%lri_list%lri_atom(i)%natom = 0
897 END DO
898
899 lri_rho => lri_rhos(ispin)%lri_list
900
901 CALL neighbor_list_iterator_create(nl_iterator, lri_env%soo_list)
902 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
903 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
904 iatom=iatom, jatom=jatom, nlist=nlist, ilist=ilist, &
905 nnode=nneighbor, inode=jneighbor, r=rab)
906
907 iac = ikind + nkind*(jkind - 1)
908 dab = sqrt(sum(rab*rab))
909
910 IF (.NOT. ASSOCIATED(lri_env%lri_ints%lri_atom(iac)%lri_node)) cycle
911
912 IF (.NOT. ASSOCIATED(lri_rho%lri_atom(iac)%lri_node)) THEN
913 lri_rho%lri_atom(iac)%natom = nlist
914 ALLOCATE (lri_rho%lri_atom(iac)%lri_node(nlist))
915 DO i = 1, nlist
916 NULLIFY (lri_rho%lri_atom(iac)%lri_node(i)%lri_rhoab)
917 lri_rho%lri_atom(iac)%lri_node(i)%nnode = 0
918 END DO
919 END IF
920 IF (.NOT. ASSOCIATED(lri_rho%lri_atom(iac)%lri_node(ilist)%lri_rhoab)) THEN
921 lri_rho%lri_atom(iac)%lri_node(ilist)%nnode = nneighbor
922 ALLOCATE (lri_rho%lri_atom(iac)%lri_node(ilist)%lri_rhoab(nneighbor))
923 END IF
924
925 lrho => lri_rho%lri_atom(iac)%lri_node(ilist)%lri_rhoab(jneighbor)
926 lrii => lri_env%lri_ints%lri_atom(iac)%lri_node(ilist)%lri_int(jneighbor)
927
928 lrho%nba = lrii%nba
929 lrho%nbb = lrii%nbb
930 lrho%nfa = lrii%nfa
931 lrho%nfb = lrii%nfb
932
933 nfa = lrho%nfa
934 nfb = lrho%nfb
935 nn = nfa + nfb
936
937 NULLIFY (lrho%avec, lrho%tvec)
938 IF (lrii%lrisr) THEN
939 IF (iatom == jatom .AND. dab < lri_env%delta) THEN
940 IF (.NOT. lri_env%exact_1c_terms) THEN
941 ALLOCATE (lrho%avec(nfa))
942 ALLOCATE (lrho%tvec(nfa))
943 lri_env%stat%rhos_mem = lri_env%stat%rhos_mem + 2*nfa
944 END IF
945 ELSE
946 ALLOCATE (lrho%avec(nn))
947 ALLOCATE (lrho%tvec(nn))
948 lri_env%stat%rhos_mem = lri_env%stat%rhos_mem + 2*nn
949 END IF
950 END IF
951 NULLIFY (lrho%aveca, lrho%tveca)
952 NULLIFY (lrho%avecb, lrho%tvecb)
953 IF (lrii%lriff) THEN
954 ALLOCATE (lrho%aveca(nfa))
955 ALLOCATE (lrho%avecb(nfb))
956 ALLOCATE (lrho%tveca(nfa))
957 ALLOCATE (lrho%tvecb(nfb))
958 lri_env%stat%rhos_mem = lri_env%stat%rhos_mem + 2*(nfa + nfb)
959 END IF
960
961 END DO
962
963 CALL neighbor_list_iterator_release(nl_iterator)
964
965 END DO
966
967 END SUBROUTINE allocate_lri_rhos
968
969! **************************************************************************************************
970!> \brief creates and initializes lri_coefs
971!> \param lri_env ...
972!> \param lri_density ...
973!> \param atomic_kind_set ...
974! **************************************************************************************************
975 SUBROUTINE allocate_lri_coefs(lri_env, lri_density, atomic_kind_set)
976
977 TYPE(lri_environment_type), POINTER :: lri_env
978 TYPE(lri_density_type), POINTER :: lri_density
979 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
980
981 INTEGER :: ikind, ispin, natom, nkind, nsgf, nspin
982 TYPE(atomic_kind_type), POINTER :: atomic_kind
983 TYPE(gto_basis_set_type), POINTER :: fbas
984 TYPE(lri_spin_type), DIMENSION(:), POINTER :: lri_coefs
985
986 cpassert(ASSOCIATED(lri_density))
987
988 NULLIFY (atomic_kind, fbas, lri_coefs)
989
990 nkind = SIZE(atomic_kind_set)
991 nspin = lri_density%nspin
992
993 lri_env%stat%coef_mem = 0.0_dp
994
995 ALLOCATE (lri_density%lri_coefs(nspin))
996 lri_coefs => lri_density%lri_coefs
997
998 DO ispin = 1, nspin
999 ALLOCATE (lri_coefs(ispin)%lri_kinds(nkind))
1000 DO ikind = 1, nkind
1001 NULLIFY (lri_coefs(ispin)%lri_kinds(ikind)%acoef)
1002 NULLIFY (lri_coefs(ispin)%lri_kinds(ikind)%v_int)
1003 NULLIFY (lri_coefs(ispin)%lri_kinds(ikind)%v_dadr)
1004 NULLIFY (lri_coefs(ispin)%lri_kinds(ikind)%v_dfdr)
1005 atomic_kind => atomic_kind_set(ikind)
1006 CALL get_atomic_kind(atomic_kind=atomic_kind, natom=natom)
1007 fbas => lri_env%ri_basis(ikind)%gto_basis_set
1008 nsgf = fbas%nsgf
1009 ALLOCATE (lri_coefs(ispin)%lri_kinds(ikind)%acoef(natom, nsgf))
1010 lri_coefs(ispin)%lri_kinds(ikind)%acoef = 0._dp
1011 ALLOCATE (lri_coefs(ispin)%lri_kinds(ikind)%v_int(natom, nsgf))
1012 lri_coefs(ispin)%lri_kinds(ikind)%v_int = 0._dp
1013 ALLOCATE (lri_coefs(ispin)%lri_kinds(ikind)%v_dadr(natom, 3))
1014 lri_coefs(ispin)%lri_kinds(ikind)%v_dadr = 0._dp
1015 ALLOCATE (lri_coefs(ispin)%lri_kinds(ikind)%v_dfdr(natom, 3))
1016 lri_coefs(ispin)%lri_kinds(ikind)%v_dfdr = 0._dp
1017 !
1018 lri_env%stat%coef_mem = lri_env%stat%coef_mem + 2._dp*natom*(nsgf + 3)
1019 END DO
1020 END DO
1021
1022 END SUBROUTINE allocate_lri_coefs
1023
1024! **************************************************************************************************
1025!> \brief creates and initializes lri_force
1026!> \param lri_force ...
1027!> \param nfa and nfb number of fit functions on a/b
1028!> \param nfb ...
1029! **************************************************************************************************
1030 SUBROUTINE allocate_lri_force_components(lri_force, nfa, nfb)
1031
1032 TYPE(lri_force_type), POINTER :: lri_force
1033 INTEGER, INTENT(IN) :: nfa, nfb
1034
1035 INTEGER :: nn
1036
1037 nn = nfa + nfb
1038
1039 cpassert(.NOT. ASSOCIATED(lri_force))
1040
1041 ALLOCATE (lri_force)
1042
1043 ALLOCATE (lri_force%st(nn))
1044 lri_force%st = 0._dp
1045 ALLOCATE (lri_force%dsst(nn, 3))
1046 lri_force%dsst = 0._dp
1047 ALLOCATE (lri_force%dssn(nn, 3))
1048 lri_force%dssn = 0._dp
1049 ALLOCATE (lri_force%dtvec(nn, 3))
1050 lri_force%dtvec = 0._dp
1051
1052 END SUBROUTINE allocate_lri_force_components
1053
1054! **************************************************************************************************
1055!> \brief deallocates one-center overlap integrals, integral of ri basis
1056!> and scon matrices
1057!> \param lri_env ...
1058! **************************************************************************************************
1059 SUBROUTINE deallocate_bas_properties(lri_env)
1060
1061 TYPE(lri_environment_type), INTENT(INOUT) :: lri_env
1062
1063 INTEGER :: i
1064
1065 IF (ASSOCIATED(lri_env%bas_prop)) THEN
1066 DO i = 1, SIZE(lri_env%bas_prop)
1067 IF (ASSOCIATED(lri_env%bas_prop(i)%int_fbas)) THEN
1068 DEALLOCATE (lri_env%bas_prop(i)%int_fbas)
1069 END IF
1070 IF (ASSOCIATED(lri_env%bas_prop(i)%ri_ovlp)) THEN
1071 DEALLOCATE (lri_env%bas_prop(i)%ri_ovlp)
1072 END IF
1073 IF (ASSOCIATED(lri_env%bas_prop(i)%ri_ovlp_inv)) THEN
1074 DEALLOCATE (lri_env%bas_prop(i)%ri_ovlp_inv)
1075 END IF
1076 IF (ASSOCIATED(lri_env%bas_prop(i)%orb_ovlp)) THEN
1077 DEALLOCATE (lri_env%bas_prop(i)%orb_ovlp)
1078 END IF
1079 IF (ALLOCATED(lri_env%bas_prop(i)%ovlp3)) THEN
1080 DEALLOCATE (lri_env%bas_prop(i)%ovlp3)
1081 END IF
1082 IF (ASSOCIATED(lri_env%bas_prop(i)%scon_ri)) THEN
1083 DEALLOCATE (lri_env%bas_prop(i)%scon_ri)
1084 END IF
1085 IF (ASSOCIATED(lri_env%bas_prop(i)%scon_orb)) THEN
1086 DEALLOCATE (lri_env%bas_prop(i)%scon_orb)
1087 END IF
1088 IF (ASSOCIATED(lri_env%bas_prop(i)%orb_index)) THEN
1089 DEALLOCATE (lri_env%bas_prop(i)%orb_index)
1090 END IF
1091 IF (ASSOCIATED(lri_env%bas_prop(i)%ri_index)) THEN
1092 DEALLOCATE (lri_env%bas_prop(i)%ri_index)
1093 END IF
1094 IF (ASSOCIATED(lri_env%bas_prop(i)%scon_mix)) THEN
1095 DEALLOCATE (lri_env%bas_prop(i)%scon_mix)
1096 END IF
1097 END DO
1098 DEALLOCATE (lri_env%bas_prop)
1099 END IF
1100
1101 END SUBROUTINE deallocate_bas_properties
1102
1103! **************************************************************************************************
1104!> \brief deallocates the given lri_ints
1105!> \param lri_ints ...
1106! **************************************************************************************************
1107 SUBROUTINE deallocate_lri_ints(lri_ints)
1108
1109 TYPE(lri_list_type), POINTER :: lri_ints
1110
1111 INTEGER :: i, iatom, ijkind, inode, natom, nkind, &
1112 nnode
1113 TYPE(lri_int_type), POINTER :: lri_int
1114
1115 cpassert(ASSOCIATED(lri_ints))
1116 nkind = lri_ints%nkind
1117
1118 IF (nkind > 0) THEN
1119 DO ijkind = 1, SIZE(lri_ints%lri_atom)
1120 natom = lri_ints%lri_atom(ijkind)%natom
1121 IF (natom > 0) THEN
1122 DO iatom = 1, natom
1123 nnode = lri_ints%lri_atom(ijkind)%lri_node(iatom)%nnode
1124 IF (nnode > 0) THEN
1125 IF (ASSOCIATED(lri_ints%lri_atom(ijkind)%lri_node(iatom)%lri_int)) THEN
1126 DO inode = 1, nnode
1127 lri_int => lri_ints%lri_atom(ijkind)%lri_node(iatom)%lri_int(inode)
1128 IF (ALLOCATED(lri_int%sab)) THEN
1129 DEALLOCATE (lri_int%sab)
1130 END IF
1131 IF (ALLOCATED(lri_int%soo)) THEN
1132 DEALLOCATE (lri_int%soo)
1133 END IF
1134 IF (ALLOCATED(lri_int%abaint)) THEN
1135 DEALLOCATE (lri_int%abaint)
1136 END IF
1137 IF (ALLOCATED(lri_int%abascr)) THEN
1138 DEALLOCATE (lri_int%abascr)
1139 END IF
1140 IF (ALLOCATED(lri_int%abbint)) THEN
1141 DEALLOCATE (lri_int%abbint)
1142 END IF
1143 IF (ALLOCATED(lri_int%abbscr)) THEN
1144 DEALLOCATE (lri_int%abbscr)
1145 END IF
1146 IF (ALLOCATED(lri_int%dsab)) THEN
1147 DEALLOCATE (lri_int%dsab)
1148 END IF
1149 IF (ALLOCATED(lri_int%dsoo)) THEN
1150 DEALLOCATE (lri_int%dsoo)
1151 END IF
1152 IF (ALLOCATED(lri_int%dabbint)) THEN
1153 DEALLOCATE (lri_int%dabbint)
1154 END IF
1155 IF (ALLOCATED(lri_int%dabdaint)) THEN
1156 DEALLOCATE (lri_int%dabdaint)
1157 END IF
1158 IF (ASSOCIATED(lri_int%sinv)) THEN
1159 DEALLOCATE (lri_int%sinv)
1160 END IF
1161 IF (ASSOCIATED(lri_int%n)) THEN
1162 DEALLOCATE (lri_int%n)
1163 END IF
1164 IF (ASSOCIATED(lri_int%sn)) THEN
1165 DEALLOCATE (lri_int%sn)
1166 END IF
1167 IF (ASSOCIATED(lri_int%na)) THEN
1168 DEALLOCATE (lri_int%na)
1169 END IF
1170 IF (ASSOCIATED(lri_int%nb)) THEN
1171 DEALLOCATE (lri_int%nb)
1172 END IF
1173 IF (ASSOCIATED(lri_int%sna)) THEN
1174 DEALLOCATE (lri_int%sna)
1175 END IF
1176 IF (ASSOCIATED(lri_int%snb)) THEN
1177 DEALLOCATE (lri_int%snb)
1178 END IF
1179 ! integral container
1180 IF (ASSOCIATED(lri_int%cabai%ca)) THEN
1181 DO i = 1, SIZE(lri_int%cabai%ca)
1182 IF (ASSOCIATED(lri_int%cabai%ca(i)%cdp)) DEALLOCATE (lri_int%cabai%ca(i)%cdp)
1183 IF (ASSOCIATED(lri_int%cabai%ca(i)%csp)) DEALLOCATE (lri_int%cabai%ca(i)%csp)
1184 IF (ASSOCIATED(lri_int%cabai%ca(i)%cip)) DEALLOCATE (lri_int%cabai%ca(i)%cip)
1185 END DO
1186 DEALLOCATE (lri_int%cabai%ca)
1187 END IF
1188 IF (ASSOCIATED(lri_int%cabbi%ca)) THEN
1189 DO i = 1, SIZE(lri_int%cabbi%ca)
1190 IF (ASSOCIATED(lri_int%cabbi%ca(i)%cdp)) DEALLOCATE (lri_int%cabbi%ca(i)%cdp)
1191 IF (ASSOCIATED(lri_int%cabbi%ca(i)%csp)) DEALLOCATE (lri_int%cabbi%ca(i)%csp)
1192 IF (ASSOCIATED(lri_int%cabbi%ca(i)%cip)) DEALLOCATE (lri_int%cabbi%ca(i)%cip)
1193 END DO
1194 DEALLOCATE (lri_int%cabbi%ca)
1195 END IF
1196 END DO
1197 DEALLOCATE (lri_ints%lri_atom(ijkind)%lri_node(iatom)%lri_int)
1198 END IF
1199 END IF
1200 END DO
1201 DEALLOCATE (lri_ints%lri_atom(ijkind)%lri_node)
1202 END IF
1203 END DO
1204 DEALLOCATE (lri_ints%lri_atom)
1205 END IF
1206 DEALLOCATE (lri_ints)
1207
1208 END SUBROUTINE deallocate_lri_ints
1209
1210! **************************************************************************************************
1211!> \brief deallocates the given lri_ppl_ints
1212!> \param lri_ppl_ints ...
1213! **************************************************************************************************
1214 SUBROUTINE deallocate_lri_ppl_ints(lri_ppl_ints)
1215
1216 TYPE(lri_ppl_int_type), POINTER :: lri_ppl_ints
1217
1218 INTEGER :: ikind, nkind
1219
1220 cpassert(ASSOCIATED(lri_ppl_ints))
1221 IF (ASSOCIATED(lri_ppl_ints%lri_ppl)) THEN
1222 nkind = SIZE(lri_ppl_ints%lri_ppl)
1223 DO ikind = 1, nkind
1224 IF (ASSOCIATED(lri_ppl_ints%lri_ppl(ikind)%v_int)) THEN
1225 DEALLOCATE (lri_ppl_ints%lri_ppl(ikind)%v_int)
1226 END IF
1227 END DO
1228 DEALLOCATE (lri_ppl_ints%lri_ppl)
1229 END IF
1230 DEALLOCATE (lri_ppl_ints)
1231
1232 END SUBROUTINE deallocate_lri_ppl_ints
1233
1234! **************************************************************************************************
1235!> \brief deallocates the given lri_ints_rho
1236!> \param lri_ints_rho ...
1237! **************************************************************************************************
1238 SUBROUTINE deallocate_lri_ints_rho(lri_ints_rho)
1239
1240 TYPE(lri_list_type), POINTER :: lri_ints_rho
1241
1242 INTEGER :: iatom, ijkind, inode, natom, nkind, nnode
1243
1244 cpassert(ASSOCIATED(lri_ints_rho))
1245 nkind = lri_ints_rho%nkind
1246
1247 IF (nkind > 0) THEN
1248 DO ijkind = 1, SIZE(lri_ints_rho%lri_atom)
1249 natom = lri_ints_rho%lri_atom(ijkind)%natom
1250 IF (natom > 0) THEN
1251 DO iatom = 1, natom
1252 nnode = lri_ints_rho%lri_atom(ijkind)%lri_node(iatom)%nnode
1253 IF (nnode > 0) THEN
1254 IF (ASSOCIATED(lri_ints_rho%lri_atom(ijkind)%lri_node(iatom)%lri_int_rho)) THEN
1255 DO inode = 1, nnode
1256 IF (ASSOCIATED(lri_ints_rho%lri_atom(ijkind)%lri_node(iatom)%lri_int_rho(inode)%soaabb)) THEN
1257 DEALLOCATE (lri_ints_rho%lri_atom(ijkind)%lri_node(iatom)%lri_int_rho(inode)%soaabb)
1258 END IF
1259 END DO
1260 DEALLOCATE (lri_ints_rho%lri_atom(ijkind)%lri_node(iatom)%lri_int_rho)
1261 END IF
1262 END IF
1263 END DO
1264 DEALLOCATE (lri_ints_rho%lri_atom(ijkind)%lri_node)
1265 END IF
1266 END DO
1267 DEALLOCATE (lri_ints_rho%lri_atom)
1268 END IF
1269 DEALLOCATE (lri_ints_rho)
1270
1271 END SUBROUTINE deallocate_lri_ints_rho
1272
1273! **************************************************************************************************
1274!> \brief deallocates the given lri_rhos
1275!> \param lri_rhos ...
1276! **************************************************************************************************
1277 SUBROUTINE deallocate_lri_rhos(lri_rhos)
1278
1279 TYPE(lri_list_p_type), DIMENSION(:), POINTER :: lri_rhos
1280
1281 INTEGER :: i, iatom, ijkind, inode, natom, nkind, &
1282 nnode
1283 TYPE(lri_list_type), POINTER :: lri_rho
1284 TYPE(lri_rhoab_type), POINTER :: lri_rhoab
1285
1286 IF (ASSOCIATED(lri_rhos)) THEN
1287 DO i = 1, SIZE(lri_rhos)
1288 lri_rho => lri_rhos(i)%lri_list
1289 cpassert(ASSOCIATED(lri_rho))
1290 nkind = lri_rho%nkind
1291 IF (nkind > 0) THEN
1292 cpassert(ASSOCIATED(lri_rho%lri_atom))
1293 DO ijkind = 1, SIZE(lri_rho%lri_atom)
1294 natom = lri_rho%lri_atom(ijkind)%natom
1295 IF (natom > 0) THEN
1296 cpassert(ASSOCIATED(lri_rho%lri_atom(ijkind)%lri_node))
1297 DO iatom = 1, natom
1298 nnode = lri_rho%lri_atom(ijkind)%lri_node(iatom)%nnode
1299 IF (nnode > 0) THEN
1300 IF (ASSOCIATED(lri_rho%lri_atom(ijkind)%lri_node(iatom)%lri_rhoab)) THEN
1301 DO inode = 1, nnode
1302 lri_rhoab => lri_rho%lri_atom(ijkind)%lri_node(iatom)%lri_rhoab(inode)
1303 IF (ASSOCIATED(lri_rhoab%avec)) DEALLOCATE (lri_rhoab%avec)
1304 IF (ASSOCIATED(lri_rhoab%tvec)) DEALLOCATE (lri_rhoab%tvec)
1305 IF (ASSOCIATED(lri_rhoab%aveca)) DEALLOCATE (lri_rhoab%aveca)
1306 IF (ASSOCIATED(lri_rhoab%tveca)) DEALLOCATE (lri_rhoab%tveca)
1307 IF (ASSOCIATED(lri_rhoab%avecb)) DEALLOCATE (lri_rhoab%avecb)
1308 IF (ASSOCIATED(lri_rhoab%tvecb)) DEALLOCATE (lri_rhoab%tvecb)
1309 END DO
1310 DEALLOCATE (lri_rho%lri_atom(ijkind)%lri_node(iatom)%lri_rhoab)
1311 END IF
1312 END IF
1313 END DO
1314 DEALLOCATE (lri_rho%lri_atom(ijkind)%lri_node)
1315 END IF
1316 END DO
1317 DEALLOCATE (lri_rho%lri_atom)
1318 END IF
1319 DEALLOCATE (lri_rho)
1320 END DO
1321
1322 DEALLOCATE (lri_rhos)
1323
1324 END IF
1325 NULLIFY (lri_rhos)
1326
1327 END SUBROUTINE deallocate_lri_rhos
1328
1329! **************************************************************************************************
1330!> \brief releases the given lri_coefs
1331!> \param lri_coefs the integral storage environment that is released
1332! **************************************************************************************************
1333 SUBROUTINE deallocate_lri_coefs(lri_coefs)
1334 TYPE(lri_spin_type), DIMENSION(:), POINTER :: lri_coefs
1335
1336 INTEGER :: i, j
1337
1338 IF (ASSOCIATED(lri_coefs)) THEN
1339 DO i = 1, SIZE(lri_coefs)
1340 DO j = 1, SIZE(lri_coefs(i)%lri_kinds)
1341 IF (ASSOCIATED(lri_coefs(i)%lri_kinds(j)%acoef)) THEN
1342 DEALLOCATE (lri_coefs(i)%lri_kinds(j)%acoef)
1343 END IF
1344 IF (ASSOCIATED(lri_coefs(i)%lri_kinds(j)%v_int)) THEN
1345 DEALLOCATE (lri_coefs(i)%lri_kinds(j)%v_int)
1346 END IF
1347 IF (ASSOCIATED(lri_coefs(i)%lri_kinds(j)%v_dadr)) THEN
1348 DEALLOCATE (lri_coefs(i)%lri_kinds(j)%v_dadr)
1349 END IF
1350 IF (ASSOCIATED(lri_coefs(i)%lri_kinds(j)%v_dfdr)) THEN
1351 DEALLOCATE (lri_coefs(i)%lri_kinds(j)%v_dfdr)
1352 END IF
1353 END DO
1354 DEALLOCATE (lri_coefs(i)%lri_kinds)
1355 END DO
1356 DEALLOCATE (lri_coefs)
1357 END IF
1358
1359 NULLIFY (lri_coefs)
1360
1361 END SUBROUTINE deallocate_lri_coefs
1362
1363! **************************************************************************************************
1364!> \brief releases the given lri_force_type
1365!> \param lri_force the integral storage environment that is released
1366! **************************************************************************************************
1367 SUBROUTINE deallocate_lri_force_components(lri_force)
1368
1369 TYPE(lri_force_type), POINTER :: lri_force
1370
1371 IF (ASSOCIATED(lri_force)) THEN
1372 IF (ASSOCIATED(lri_force%st)) THEN
1373 DEALLOCATE (lri_force%st)
1374 END IF
1375 IF (ASSOCIATED(lri_force%dssn)) THEN
1376 DEALLOCATE (lri_force%dssn)
1377 END IF
1378 IF (ASSOCIATED(lri_force%dsst)) THEN
1379 DEALLOCATE (lri_force%dsst)
1380 END IF
1381 IF (ASSOCIATED(lri_force%dtvec)) THEN
1382 DEALLOCATE (lri_force%dtvec)
1383 END IF
1384 DEALLOCATE (lri_force)
1385 END IF
1386
1387 NULLIFY (lri_force)
1388
1389 END SUBROUTINE deallocate_lri_force_components
1390
1391END MODULE lri_environment_types
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
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:169
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
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:1060
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:788
lri_environment_types::lri_env_create
subroutine, public lri_env_create(lri_env)
creates and initializes an lri_env
Definition lri_environment_types.F:392
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:1215
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:755
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:1368
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:976
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:1031
lri_environment_types::lri_density_release
subroutine, public lri_density_release(lri_density)
releases the given lri_density
Definition lri_environment_types.F:554
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:569
lri_environment_types::deallocate_lri_ints
subroutine, public deallocate_lri_ints(lri_ints)
deallocates the given lri_ints
Definition lri_environment_types.F:1108
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:1239
lri_environment_types::lri_env_release
subroutine, public lri_env_release(lri_env)
releases the given lri_env
Definition lri_environment_types.F:433
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:539
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:864
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:100
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: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
lri_environment_types::carray
Definition lri_environment_types.F:47
lri_environment_types::int_container
Definition lri_environment_types.F:54
lri_environment_types::lri_density_type
Definition lri_environment_types.F:359
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
lri_environment_types::lri_force_type
Definition lri_environment_types.F:349
lri_environment_types::lri_int_rho_type
Definition lri_environment_types.F:155
lri_environment_types::lri_int_type
Definition lri_environment_types.F:92
lri_environment_types::lri_kind_type
Definition lri_environment_types.F:332
lri_environment_types::lri_list_type
Definition lri_environment_types.F:174
lri_environment_types::lri_rhoab_type
Definition lri_environment_types.F:59
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