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qs_rho_atom_methods.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7MODULE qs_rho_atom_methods
8
9 USE atomic_kind_types, ONLY: atomic_kind_type,&
10 get_atomic_kind,&
11 get_atomic_kind_set
12 USE basis_set_types, ONLY: get_gto_basis_set,&
13 gto_basis_set_p_type,&
14 gto_basis_set_type
15 USE cp_control_types, ONLY: dft_control_type,&
16 gapw_control_type
17 USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,&
18 dbcsr_p_type
19 USE kinds, ONLY: dp
20 USE kpoint_types, ONLY: get_kpoint_info,&
21 kpoint_type
22 USE lebedev, ONLY: deallocate_lebedev_grids,&
23 get_number_of_lebedev_grid,&
24 init_lebedev_grids,&
25 lebedev_grid
26 USE mathconstants, ONLY: fourpi,&
27 pi
28 USE memory_utilities, ONLY: reallocate
29 USE message_passing, ONLY: mp_para_env_type
30 USE orbital_pointers, ONLY: indso,&
31 nsoset
32 USE paw_basis_types, ONLY: get_paw_basis_info
33 USE qs_environment_types, ONLY: get_qs_env,&
34 qs_environment_type
35 USE qs_grid_atom, ONLY: create_grid_atom,&
36 grid_atom_type
37 USE qs_harmonics_atom, ONLY: create_harmonics_atom,&
38 get_maxl_cg,&
39 get_none0_cg_list,&
40 harmonics_atom_type
41 USE qs_kind_types, ONLY: get_qs_kind,&
42 get_qs_kind_set,&
43 qs_kind_type
44 USE qs_neighbor_list_types, ONLY: get_iterator_info,&
45 neighbor_list_iterate,&
46 neighbor_list_iterator_create,&
47 neighbor_list_iterator_p_type,&
48 neighbor_list_iterator_release,&
49 neighbor_list_set_p_type
50 USE qs_oce_methods, ONLY: proj_blk
51 USE qs_oce_types, ONLY: oce_matrix_type
52 USE qs_rho_atom_types, ONLY: deallocate_rho_atom_set,&
53 rho_atom_coeff,&
54 rho_atom_type
55 USE sap_kind_types, ONLY: alist_pre_align_blk,&
56 alist_type,&
57 get_alist
58 USE spherical_harmonics, ONLY: clebsch_gordon,&
59 clebsch_gordon_deallocate,&
60 clebsch_gordon_init
61 USE util, ONLY: get_limit
62 USE whittaker, ONLY: whittaker_c0a,&
63 whittaker_ci
64
65!$ USE OMP_LIB, ONLY: omp_get_max_threads, &
66!$ omp_get_thread_num, &
67!$ omp_lock_kind, &
68!$ omp_init_lock, omp_set_lock, &
69!$ omp_unset_lock, omp_destroy_lock
70
71#include "./base/base_uses.f90"
72
73 IMPLICIT NONE
74
75 PRIVATE
76
77! *** Global parameters (only in this module)
78
79 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_rho_atom_methods'
80
81! *** Public subroutines ***
82
83 PUBLIC :: allocate_rho_atom_internals, &
84 calculate_rho_atom, &
85 calculate_rho_atom_coeff, &
86 init_rho_atom
87
88CONTAINS
89
90! **************************************************************************************************
91!> \brief ...
92!> \param para_env ...
93!> \param rho_atom_set ...
94!> \param qs_kind ...
95!> \param atom_list ...
96!> \param natom ...
97!> \param nspins ...
98!> \param tot_rho1_h ...
99!> \param tot_rho1_s ...
100!> \param rho1_h_spin ...
101!> \param rho1_s_spin ...
102!> \param rho1_h_aspin ...
103!> \param rho1_s_aspin ...
104! **************************************************************************************************
105 SUBROUTINE calculate_rho_atom(para_env, rho_atom_set, qs_kind, atom_list, &
106 natom, nspins, tot_rho1_h, tot_rho1_s, &
107 rho1_h_spin, rho1_s_spin, rho1_h_aspin, rho1_s_aspin)
108
109 TYPE(mp_para_env_type), POINTER :: para_env
110 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
111 TYPE(qs_kind_type), INTENT(IN) :: qs_kind
112 INTEGER, DIMENSION(:), INTENT(IN) :: atom_list
113 INTEGER, INTENT(IN) :: natom, nspins
114 REAL(dp), DIMENSION(:), INTENT(INOUT) :: tot_rho1_h, tot_rho1_s
115 REAL(dp), INTENT(INOUT) :: rho1_h_spin, rho1_s_spin, rho1_h_aspin, &
116 rho1_s_aspin
117
118 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_rho_atom'
119
120 INTEGER :: damax_iso_not0_local, handle, i, i1, i2, iat, iatom, icg, ipgf1, ipgf2, ir, &
121 iset1, iset2, iso, iso1, iso1_coeff, iso1_first, iso1_last, iso2, iso2_coeff, iso2_first, &
122 iso2_last, j, l, l_iso, l_sub, l_sum, lmax12, lmax_expansion, lmin12, m1s, m2s, &
123 max_iso_not0, max_iso_not0_local, max_npgf, max_s_harm, maxl, maxso, mepos, n1s, n2s, na, &
124 nr, nset, num_pe, size1, size2
125 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list, dacg_n_list
126 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: cg_list, dacg_list
127 INTEGER, DIMENSION(2) :: bo
128 INTEGER, DIMENSION(:), POINTER :: lmax, lmin, npgf, o2nindex
129 LOGICAL, ALLOCATABLE, DIMENSION(:, :) :: done_vgg
130 REAL(dp) :: c1, c2, cpc_h, cpc_s, rfun, rho_h, &
131 rho_s, root_zet12, zet12
132 REAL(dp), ALLOCATABLE, DIMENSION(:) :: erf_zet12, g1, g2, gg0, int1, int2
133 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: dgg, gg, gg_lm1, sfun_h, sfun_s
134 REAL(dp), ALLOCATABLE, DIMENSION(:, :, :) :: g_rad, vgg
135 REAL(dp), DIMENSION(:, :), POINTER :: coeff_h, coeff_s, zet
136 REAL(dp), DIMENSION(:, :, :), POINTER :: my_cg
137 REAL(dp), DIMENSION(:, :, :, :), POINTER :: my_cg_dxyz
138 TYPE(grid_atom_type), POINTER :: grid_atom
139 TYPE(gto_basis_set_type), POINTER :: basis_1c
140 TYPE(harmonics_atom_type), POINTER :: harmonics
141
142 CALL timeset(routinen, handle)
143
144 !Note: tau is taken care of separately in qs_vxc_atom.F
145
146 NULLIFY (basis_1c)
147 NULLIFY (harmonics, grid_atom)
148 NULLIFY (lmin, lmax, npgf, zet, my_cg, my_cg_dxyz, coeff_h, coeff_s)
149
150 CALL get_qs_kind(qs_kind, grid_atom=grid_atom, harmonics=harmonics)
151 CALL get_qs_kind(qs_kind, basis_set=basis_1c, basis_type="GAPW_1C")
152
153 CALL get_gto_basis_set(gto_basis_set=basis_1c, lmax=lmax, lmin=lmin, &
154 maxl=maxl, npgf=npgf, nset=nset, zet=zet, &
155 maxso=maxso)
156
157 CALL get_paw_basis_info(basis_1c, o2nindex=o2nindex)
158
159 max_iso_not0 = harmonics%max_iso_not0
160 max_s_harm = harmonics%max_s_harm
161
162 nr = grid_atom%nr
163 max_npgf = maxval(npgf(1:nset))
164 lmax_expansion = indso(1, max_iso_not0)
165 ! Distribute the atoms of this kind
166 num_pe = para_env%num_pe
167 mepos = para_env%mepos
168 bo = get_limit(natom, num_pe, mepos)
169
170 my_cg => harmonics%my_CG
171 my_cg_dxyz => harmonics%my_CG_dxyz
172
173 ALLOCATE (g1(nr), g2(nr), gg0(nr), gg(nr, 0:2*maxl), dgg(nr, 0:2*maxl), gg_lm1(nr, 0:2*maxl))
174 ALLOCATE (erf_zet12(nr), vgg(nr, 0:2*maxl, 0:indso(1, max_iso_not0)))
175 ALLOCATE (done_vgg(0:2*maxl, 0:indso(1, max_iso_not0)))
176 ALLOCATE (int1(nr), int2(nr))
177 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), &
178 dacg_list(2, nsoset(maxl)**2, max_s_harm), dacg_n_list(max_s_harm))
179 ALLOCATE (g_rad(nr, max_npgf, nset))
180
181 DO iset1 = 1, nset
182 DO ipgf1 = 1, npgf(iset1)
183 g_rad(1:nr, ipgf1, iset1) = exp(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr))
184 END DO
185 END DO
186
187 DO iat = bo(1), bo(2)
188 iatom = atom_list(iat)
189 DO i = 1, nspins
190 IF (.NOT. ASSOCIATED(rho_atom_set(iatom)%rho_rad_h(i)%r_coef)) THEN
191 CALL allocate_rho_atom_rad(rho_atom_set, iatom, i, nr, max_iso_not0)
192 ELSE
193 CALL set2zero_rho_atom_rad(rho_atom_set, iatom, i)
194 END IF
195 END DO
196 END DO
197
198 m1s = 0
199 DO iset1 = 1, nset
200 m2s = 0
201 DO iset2 = 1, nset
202
203 CALL get_none0_cg_list(my_cg, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &
204 max_s_harm, lmax_expansion, cg_list, cg_n_list, max_iso_not0_local)
205 cpassert(max_iso_not0_local <= max_iso_not0)
206 CALL get_none0_cg_list(my_cg_dxyz, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &
207 max_s_harm, lmax_expansion, dacg_list, dacg_n_list, damax_iso_not0_local)
208 n1s = nsoset(lmax(iset1))
209
210 DO ipgf1 = 1, npgf(iset1)
211 iso1_first = nsoset(lmin(iset1) - 1) + 1 + n1s*(ipgf1 - 1) + m1s
212 iso1_last = nsoset(lmax(iset1)) + n1s*(ipgf1 - 1) + m1s
213 size1 = iso1_last - iso1_first + 1
214 iso1_first = o2nindex(iso1_first)
215 iso1_last = o2nindex(iso1_last)
216 i1 = iso1_last - iso1_first + 1
217 cpassert(size1 == i1)
218 i1 = nsoset(lmin(iset1) - 1) + 1
219
220 g1(1:nr) = g_rad(1:nr, ipgf1, iset1)
221
222 n2s = nsoset(lmax(iset2))
223 DO ipgf2 = 1, npgf(iset2)
224 iso2_first = nsoset(lmin(iset2) - 1) + 1 + n2s*(ipgf2 - 1) + m2s
225 iso2_last = nsoset(lmax(iset2)) + n2s*(ipgf2 - 1) + m2s
226 size2 = iso2_last - iso2_first + 1
227 iso2_first = o2nindex(iso2_first)
228 iso2_last = o2nindex(iso2_last)
229 i2 = iso2_last - iso2_first + 1
230 cpassert(size2 == i2)
231 i2 = nsoset(lmin(iset2) - 1) + 1
232
233 g2(1:nr) = g_rad(1:nr, ipgf2, iset2)
234 lmin12 = lmin(iset1) + lmin(iset2)
235 lmax12 = lmax(iset1) + lmax(iset2)
236
237 zet12 = zet(ipgf1, iset1) + zet(ipgf2, iset2)
238 root_zet12 = sqrt(zet(ipgf1, iset1) + zet(ipgf2, iset2))
239 DO ir = 1, nr
240 erf_zet12(ir) = erf(root_zet12*grid_atom%rad(ir))
241 END DO
242
243 gg = 0.0_dp
244 dgg = 0.0_dp
245 gg_lm1 = 0.0_dp
246 vgg = 0.0_dp
247 done_vgg = .false.
248 ! reduce the number of terms in the expansion local densities
249 IF (lmin12 <= lmax_expansion) THEN
250 IF (lmin12 == 0) THEN
251 gg(1:nr, lmin12) = g1(1:nr)*g2(1:nr)
252 gg_lm1(1:nr, lmin12) = 0.0_dp
253 gg0(1:nr) = gg(1:nr, lmin12)
254 ELSE
255 gg0(1:nr) = g1(1:nr)*g2(1:nr)
256 gg(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12)*g1(1:nr)*g2(1:nr)
257 gg_lm1(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12 - 1)*g1(1:nr)*g2(1:nr)
258 END IF
259
260 ! reduce the number of terms in the expansion local densities
261 IF (lmax12 > lmax_expansion) lmax12 = lmax_expansion
262
263 DO l = lmin12 + 1, lmax12
264 gg(1:nr, l) = grid_atom%rad(1:nr)*gg(1:nr, l - 1)
265 gg_lm1(1:nr, l) = gg(1:nr, l - 1)
266 dgg(1:nr, l - 1) = -2.0_dp*(zet(ipgf1, iset1) + zet(ipgf2, iset2))*gg(1:nr, l)
267
268 END DO
269 dgg(1:nr, lmax12) = -2.0_dp*(zet(ipgf1, iset1) + &
270 zet(ipgf2, iset2))*grid_atom%rad(1:nr)*gg(1:nr, lmax12)
271
272 c2 = sqrt(pi*pi*pi/(zet12*zet12*zet12))
273
274 DO iso = 1, max_iso_not0_local
275 l_iso = indso(1, iso)
276 c1 = fourpi/(2._dp*real(l_iso, dp) + 1._dp)
277 DO icg = 1, cg_n_list(iso)
278 iso1 = cg_list(1, icg, iso)
279 iso2 = cg_list(2, icg, iso)
280
281 l = indso(1, iso1) + indso(1, iso2)
282 cpassert(l <= lmax_expansion)
283 IF (done_vgg(l, l_iso)) cycle
284 l_sum = l + l_iso
285 l_sub = l - l_iso
286
287 IF (l_sum == 0) THEN
288 vgg(1:nr, l, l_iso) = erf_zet12(1:nr)*grid_atom%oorad2l(1:nr, 1)*c2
289 ELSE
290 CALL whittaker_c0a(int1, grid_atom%rad, gg0, erf_zet12, zet12, l, l_iso, nr)
291 CALL whittaker_ci(int2, grid_atom%rad, gg0, zet12, l_sub, nr)
292
293 DO ir = 1, nr
294 int2(ir) = grid_atom%rad2l(ir, l_iso)*int2(ir)
295 vgg(ir, l, l_iso) = c1*(int1(ir) + int2(ir))
296 END DO
297 END IF
298 done_vgg(l, l_iso) = .true.
299 END DO
300 END DO
301 END IF ! lmax_expansion
302
303 DO iat = bo(1), bo(2)
304 iatom = atom_list(iat)
305
306 DO i = 1, nspins
307 coeff_h => rho_atom_set(iatom)%cpc_h(i)%r_coef
308 coeff_s => rho_atom_set(iatom)%cpc_s(i)%r_coef
309
310 DO iso = 1, max_iso_not0_local
311 l_iso = indso(1, iso)
312 DO icg = 1, cg_n_list(iso)
313 iso1 = cg_list(1, icg, iso)
314 iso2 = cg_list(2, icg, iso)
315
316 l = indso(1, iso1) + indso(1, iso2)
317 cpassert(l <= lmax_expansion)
318 iso1_coeff = iso1_first + iso1 - i1
319 iso2_coeff = iso2_first + iso2 - i2
320 cpc_h = coeff_h(iso1_coeff, iso2_coeff)*my_cg(iso1, iso2, iso)
321 cpc_s = coeff_s(iso1_coeff, iso2_coeff)*my_cg(iso1, iso2, iso)
322
323 rho_atom_set(iatom)%rho_rad_h(i)%r_coef(1:nr, iso) = &
324 rho_atom_set(iatom)%rho_rad_h(i)%r_coef(1:nr, iso) + &
325 gg(1:nr, l)*cpc_h
326
327 rho_atom_set(iatom)%rho_rad_s(i)%r_coef(1:nr, iso) = &
328 rho_atom_set(iatom)%rho_rad_s(i)%r_coef(1:nr, iso) + &
329 gg(1:nr, l)*cpc_s
330
331 rho_atom_set(iatom)%drho_rad_h(i)%r_coef(1:nr, iso) = &
332 rho_atom_set(iatom)%drho_rad_h(i)%r_coef(1:nr, iso) + &
333 dgg(1:nr, l)*cpc_h
334
335 rho_atom_set(iatom)%drho_rad_s(i)%r_coef(1:nr, iso) = &
336 rho_atom_set(iatom)%drho_rad_s(i)%r_coef(1:nr, iso) + &
337 dgg(1:nr, l)*cpc_s
338
339 rho_atom_set(iatom)%vrho_rad_h(i)%r_coef(1:nr, iso) = &
340 rho_atom_set(iatom)%vrho_rad_h(i)%r_coef(1:nr, iso) + &
341 vgg(1:nr, l, l_iso)*cpc_h
342
343 rho_atom_set(iatom)%vrho_rad_s(i)%r_coef(1:nr, iso) = &
344 rho_atom_set(iatom)%vrho_rad_s(i)%r_coef(1:nr, iso) + &
345 vgg(1:nr, l, l_iso)*cpc_s
346
347 END DO ! icg
348
349 END DO ! iso
350
351 DO iso = 1, max_iso_not0 !damax_iso_not0_local
352 l_iso = indso(1, iso)
353 DO icg = 1, dacg_n_list(iso)
354 iso1 = dacg_list(1, icg, iso)
355 iso2 = dacg_list(2, icg, iso)
356 l = indso(1, iso1) + indso(1, iso2)
357 cpassert(l <= lmax_expansion)
358 iso1_coeff = iso1_first + iso1 - i1
359 iso2_coeff = iso2_first + iso2 - i2
360 cpc_h = coeff_h(iso1_coeff, iso2_coeff)
361 cpc_s = coeff_s(iso1_coeff, iso2_coeff)
362 DO j = 1, 3
363 rho_atom_set(iatom)%rho_rad_h_d(j, i)%r_coef(1:nr, iso) = &
364 rho_atom_set(iatom)%rho_rad_h_d(j, i)%r_coef(1:nr, iso) + &
365 gg_lm1(1:nr, l)*cpc_h*my_cg_dxyz(j, iso1, iso2, iso)
366
367 rho_atom_set(iatom)%rho_rad_s_d(j, i)%r_coef(1:nr, iso) = &
368 rho_atom_set(iatom)%rho_rad_s_d(j, i)%r_coef(1:nr, iso) + &
369 gg_lm1(1:nr, l)*cpc_s*my_cg_dxyz(j, iso1, iso2, iso)
370 END DO
371 END DO ! icg
372
373 END DO ! iso
374
375 END DO ! i
376 END DO ! iat
377
378 END DO ! ipgf2
379 END DO ! ipgf1
380 m2s = m2s + maxso
381 END DO ! iset2
382 m1s = m1s + maxso
383 END DO ! iset1
384
385 DO iat = bo(1), bo(2)
386 iatom = atom_list(iat)
387
388 DO i = 1, nspins
389
390 DO iso = 1, max_iso_not0
391 rho_s = 0.0_dp
392 rho_h = 0.0_dp
393 DO ir = 1, nr
394 rho_h = rho_h + rho_atom_set(iatom)%rho_rad_h(i)%r_coef(ir, iso)*grid_atom%wr(ir)
395 rho_s = rho_s + rho_atom_set(iatom)%rho_rad_s(i)%r_coef(ir, iso)*grid_atom%wr(ir)
396 END DO ! ir
397 tot_rho1_h(i) = tot_rho1_h(i) + rho_h*harmonics%slm_int(iso)
398 tot_rho1_s(i) = tot_rho1_s(i) + rho_s*harmonics%slm_int(iso)
399 END DO ! iso
400
401 END DO ! ispin
402
403 IF (nspins == 2) THEN
404 na = SIZE(harmonics%slm, 1)
405 ALLOCATE (sfun_h(nr, na), sfun_s(nr, na))
406 sfun_h = 0.0_dp
407 sfun_s = 0.0_dp
408 DO iso = 1, max_iso_not0
409 DO ir = 1, nr
410 rfun = grid_atom%wr(ir)*(rho_atom_set(iatom)%rho_rad_h(1)%r_coef(ir, iso) - &
411 rho_atom_set(iatom)%rho_rad_h(2)%r_coef(ir, iso))
412 sfun_h(ir, 1:na) = sfun_h(ir, 1:na) + rfun*harmonics%slm(1:na, iso)*grid_atom%wa(1:na)
413 rfun = grid_atom%wr(ir)*(rho_atom_set(iatom)%rho_rad_s(1)%r_coef(ir, iso) - &
414 rho_atom_set(iatom)%rho_rad_s(2)%r_coef(ir, iso))
415 sfun_s(ir, 1:na) = sfun_s(ir, 1:na) + rfun*harmonics%slm(1:na, iso)*grid_atom%wa(1:na)
416 END DO
417 END DO
418 rho1_h_spin = rho1_h_spin + sum(sfun_h(1:nr, 1:na))
419 rho1_s_spin = rho1_s_spin + sum(sfun_s(1:nr, 1:na))
420 rho1_h_aspin = rho1_h_aspin + sum(abs(sfun_h(1:nr, 1:na)))
421 rho1_s_aspin = rho1_s_aspin + sum(abs(sfun_s(1:nr, 1:na)))
422 DEALLOCATE (sfun_h, sfun_s)
423 END IF
424
425 END DO ! iat
426
427 DEALLOCATE (g1, g2, gg0, gg, gg_lm1, dgg, vgg, done_vgg, erf_zet12, int1, int2, g_rad)
428 DEALLOCATE (cg_list, cg_n_list, dacg_list, dacg_n_list)
429 DEALLOCATE (o2nindex)
430
431 CALL timestop(handle)
432
433 END SUBROUTINE calculate_rho_atom
434
435! **************************************************************************************************
436!> \brief ...
437!> \param qs_env QuickStep environment
438!> (accessed components: atomic_kind_set, dft_control%nimages,
439!> dft_control%nspins, kpoints%cell_to_index)
440!> \param rho_ao density matrix in atomic basis set
441!> \param rho_atom_set ...
442!> \param qs_kind_set list of QuickStep kinds
443!> \param oce one-centre expansion coefficients
444!> \param sab neighbour pair list
445!> \param para_env parallel environment
446!> \par History
447!> Add OpenMP [Apr 2016, EPCC]
448!> Use automatic arrays [Sep 2016, M Tucker]
449!> Allow for external non-default kind_set, oce and sab [Dec 2019, A Bussy]
450!> \note Consider to declare 'rho_ao' dummy argument as a pointer to the two-dimensional
451!> (1:nspins, 1:nimages) set of matrices.
452! **************************************************************************************************
453 SUBROUTINE calculate_rho_atom_coeff(qs_env, rho_ao, rho_atom_set, qs_kind_set, oce, sab, para_env)
454
455 TYPE(qs_environment_type), POINTER :: qs_env
456 TYPE(dbcsr_p_type), DIMENSION(*) :: rho_ao
457 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
458 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
459 TYPE(oce_matrix_type), POINTER :: oce
460 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
461 POINTER :: sab
462 TYPE(mp_para_env_type), POINTER :: para_env
463
464 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_rho_atom_coeff'
465
466 INTEGER :: bo(2), handle, i, iac, iatom, ibc, icol, ikind, img, irow, ispin, jatom, jkind, &
467 kac, katom, kbc, kkind, len_cpc, len_pc1, max_gau, max_nsgf, mepos, n_cont_a, n_cont_b, &
468 nat_kind, natom, nimages, nkind, nsoctot, nspins, num_pe
469 INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of, nsatbas_kind
470 INTEGER, DIMENSION(3) :: cell_b
471 INTEGER, DIMENSION(:), POINTER :: a_list, list_a, list_b
472 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
473 LOGICAL :: dista, distab, distb, found, paw_atom
474 LOGICAL, ALLOCATABLE, DIMENSION(:) :: has_intac, paw_kind
475 REAL(dp), ALLOCATABLE, DIMENSION(:) :: proj_work1, proj_work2
476 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: p_matrix
477 REAL(kind=dp) :: eps_cpc, factor, pmax
478 REAL(kind=dp), DIMENSION(3) :: rab
479 REAL(kind=dp), DIMENSION(:, :), POINTER :: c_coeff_hh_a, c_coeff_hh_b, &
480 c_coeff_ss_a, c_coeff_ss_b, r_coef_h, &
481 r_coef_s
482 TYPE(alist_type), POINTER :: alist_ac, alist_bc
483 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
484 TYPE(dft_control_type), POINTER :: dft_control
485 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
486 TYPE(gto_basis_set_type), POINTER :: basis_1c, basis_set_a, basis_set_b
487 TYPE(kpoint_type), POINTER :: kpoints
488 TYPE(neighbor_list_iterator_p_type), &
489 DIMENSION(:), POINTER :: nl_iterator
490 TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: p_block_spin
491
492!$ INTEGER(kind=omp_lock_kind), ALLOCATABLE, DIMENSION(:) :: locks
493!$ INTEGER :: lock, number_of_locks
494
495 CALL timeset(routinen, handle)
496
497 CALL get_qs_env(qs_env=qs_env, &
498 dft_control=dft_control, &
499 atomic_kind_set=atomic_kind_set)
500
501 eps_cpc = dft_control%qs_control%gapw_control%eps_cpc
502
503 cpassert(ASSOCIATED(qs_kind_set))
504 cpassert(ASSOCIATED(rho_atom_set))
505 cpassert(ASSOCIATED(oce))
506 cpassert(ASSOCIATED(sab))
507
508 nspins = dft_control%nspins
509 nimages = dft_control%nimages
510
511 NULLIFY (cell_to_index)
512 IF (nimages > 1) THEN
513 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
514 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
515 END IF
516
517 CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
518 CALL get_qs_kind_set(qs_kind_set, maxsgf=max_nsgf, maxgtops=max_gau, basis_type='GAPW_1C')
519
520 nkind = SIZE(atomic_kind_set)
521 ! Initialize to 0 the CPC coefficients and the local density arrays
522 DO ikind = 1, nkind
523 CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=a_list, natom=nat_kind)
524 CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom)
525
526 IF (.NOT. paw_atom) cycle
527 DO i = 1, nat_kind
528 iatom = a_list(i)
529 DO ispin = 1, nspins
530 rho_atom_set(iatom)%cpc_h(ispin)%r_coef = 0.0_dp
531 rho_atom_set(iatom)%cpc_s(ispin)%r_coef = 0.0_dp
532 END DO ! ispin
533 END DO ! i
534
535 num_pe = para_env%num_pe
536 mepos = para_env%mepos
537 bo = get_limit(nat_kind, num_pe, mepos)
538 DO i = bo(1), bo(2)
539 iatom = a_list(i)
540 DO ispin = 1, nspins
541 rho_atom_set(iatom)%ga_Vlocal_gb_h(ispin)%r_coef = 0.0_dp
542 rho_atom_set(iatom)%ga_Vlocal_gb_s(ispin)%r_coef = 0.0_dp
543 END DO ! ispin
544 END DO ! i
545 END DO ! ikind
546
547 ALLOCATE (basis_set_list(nkind))
548 ALLOCATE (paw_kind(nkind), nsatbas_kind(nkind), has_intac(nkind*nkind))
549 paw_kind(:) = .false.
550 nsatbas_kind(:) = 0
551 has_intac(:) = .false.
552 DO ikind = 1, nkind
553 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set_a)
554 IF (ASSOCIATED(basis_set_a)) THEN
555 basis_set_list(ikind)%gto_basis_set => basis_set_a
556 ELSE
557 NULLIFY (basis_set_list(ikind)%gto_basis_set)
558 END IF
559 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_1c, basis_type="GAPW_1C", &
560 paw_atom=paw_kind(ikind))
561 IF (paw_kind(ikind)) CALL get_paw_basis_info(basis_1c, nsatbas=nsatbas_kind(ikind))
562 END DO
563 DO ikind = 1, nkind*nkind
564 has_intac(ikind) = ASSOCIATED(oce%intac(ikind)%alist)
565 END DO
566
567 len_pc1 = max_nsgf*max_gau
568 len_cpc = max_gau*max_gau
569
570 num_pe = 1
571!$ num_pe = omp_get_max_threads()
572 CALL neighbor_list_iterator_create(nl_iterator, sab, nthread=num_pe)
573
574!$OMP PARALLEL DEFAULT( NONE ) &
575!$OMP SHARED( max_nsgf, max_gau &
576!$OMP , len_PC1, len_CPC &
577!$OMP , nl_iterator, basis_set_list &
578!$OMP , nimages, cell_to_index &
579!$OMP , nspins, rho_ao &
580!$OMP , nkind, qs_kind_set &
581!$OMP , oce, eps_cpc &
582!$OMP , rho_atom_set &
583!$OMP , natom, locks, number_of_locks &
584!$OMP , paw_kind, nsatbas_kind, has_intac &
585!$OMP ) &
586!$OMP PRIVATE( p_block_spin, ispin &
587!$OMP , p_matrix, proj_work1, proj_work2 &
588!$OMP , mepos &
589!$OMP , ikind, jkind, iatom, jatom &
590!$OMP , cell_b, rab &
591!$OMP , basis_set_a, basis_set_b &
592!$OMP , pmax, irow, icol, img &
593!$OMP , found &
594!$OMP , kkind &
595!$OMP , nsoctot, katom &
596!$OMP , iac , alist_ac, kac, n_cont_a, list_a &
597!$OMP , ibc , alist_bc, kbc, n_cont_b, list_b &
598!$OMP , C_coeff_hh_a, C_coeff_ss_a, dista &
599!$OMP , C_coeff_hh_b, C_coeff_ss_b, distb &
600!$OMP , distab &
601!$OMP , factor, r_coef_h, r_coef_s &
602!$OMP )
603
604 ALLOCATE (p_block_spin(nspins))
605 ALLOCATE (p_matrix(max_nsgf, max_nsgf))
606 ALLOCATE (proj_work1(len_pc1), proj_work2(len_cpc))
607
608!$OMP SINGLE
609!$ number_of_locks = nspins*natom
610!$ ALLOCATE (locks(number_of_locks))
611!$OMP END SINGLE
612
613!$OMP DO
614!$ DO lock = 1, number_of_locks
615!$ call omp_init_lock(locks(lock))
616!$ END DO
617!$OMP END DO
618
619 mepos = 0
620!$ mepos = omp_get_thread_num()
621 DO WHILE (neighbor_list_iterate(nl_iterator, mepos=mepos) == 0)
622
623 CALL get_iterator_info(nl_iterator, mepos=mepos, &
624 ikind=ikind, jkind=jkind, &
625 iatom=iatom, jatom=jatom, &
626 cell=cell_b, r=rab)
627
628 basis_set_a => basis_set_list(ikind)%gto_basis_set
629 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
630 basis_set_b => basis_set_list(jkind)%gto_basis_set
631 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
632
633 pmax = 0._dp
634 IF (iatom <= jatom) THEN
635 irow = iatom
636 icol = jatom
637 ELSE
638 irow = jatom
639 icol = iatom
640 END IF
641
642 IF (nimages > 1) THEN
643 img = cell_to_index(cell_b(1), cell_b(2), cell_b(3))
644 cpassert(img > 0)
645 ELSE
646 img = 1
647 END IF
648
649 DO ispin = 1, nspins
650 CALL dbcsr_get_block_p(matrix=rho_ao(nspins*(img - 1) + ispin)%matrix, &
651 row=irow, col=icol, block=p_block_spin(ispin)%r_coef, &
652 found=found)
653 pmax = pmax + maxval(abs(p_block_spin(ispin)%r_coef))
654 END DO
655
656 DO kkind = 1, nkind
657 IF (.NOT. paw_kind(kkind)) cycle
658
659 nsoctot = nsatbas_kind(kkind)
660
661 iac = ikind + nkind*(kkind - 1)
662 ibc = jkind + nkind*(kkind - 1)
663 IF (.NOT. has_intac(iac)) cycle
664 IF (.NOT. has_intac(ibc)) cycle
665
666 CALL get_alist(oce%intac(iac), alist_ac, iatom)
667 CALL get_alist(oce%intac(ibc), alist_bc, jatom)
668 IF (.NOT. ASSOCIATED(alist_ac)) cycle
669 IF (.NOT. ASSOCIATED(alist_bc)) cycle
670
671 DO kac = 1, alist_ac%nclist
672 DO kbc = 1, alist_bc%nclist
673 IF (alist_ac%clist(kac)%catom /= alist_bc%clist(kbc)%catom) cycle
674 IF (all(cell_b + alist_bc%clist(kbc)%cell - alist_ac%clist(kac)%cell == 0)) THEN
675 IF (pmax*alist_bc%clist(kbc)%maxac*alist_ac%clist(kac)%maxac < eps_cpc) cycle
676
677 n_cont_a = alist_ac%clist(kac)%nsgf_cnt
678 n_cont_b = alist_bc%clist(kbc)%nsgf_cnt
679 IF (n_cont_a == 0 .OR. n_cont_b == 0) cycle
680
681 list_a => alist_ac%clist(kac)%sgf_list
682 list_b => alist_bc%clist(kbc)%sgf_list
683
684 katom = alist_ac%clist(kac)%catom
685
686 IF (iatom == katom .AND. all(alist_ac%clist(kac)%cell == 0)) THEN
687 c_coeff_hh_a => alist_ac%clist(kac)%achint(:, :, 1)
688 c_coeff_ss_a => alist_ac%clist(kac)%acint(:, :, 1)
689 dista = .false.
690 ELSE
691 c_coeff_hh_a => alist_ac%clist(kac)%acint(:, :, 1)
692 c_coeff_ss_a => alist_ac%clist(kac)%acint(:, :, 1)
693 dista = .true.
694 END IF
695 IF (jatom == katom .AND. all(alist_bc%clist(kbc)%cell == 0)) THEN
696 c_coeff_hh_b => alist_bc%clist(kbc)%achint(:, :, 1)
697 c_coeff_ss_b => alist_bc%clist(kbc)%acint(:, :, 1)
698 distb = .false.
699 ELSE
700 c_coeff_hh_b => alist_bc%clist(kbc)%acint(:, :, 1)
701 c_coeff_ss_b => alist_bc%clist(kbc)%acint(:, :, 1)
702 distb = .true.
703 END IF
704
705 distab = dista .AND. distb
706
707 DO ispin = 1, nspins
708
709 IF (iatom <= jatom) THEN
710 CALL alist_pre_align_blk(p_block_spin(ispin)%r_coef, &
711 SIZE(p_block_spin(ispin)%r_coef, 1), p_matrix, SIZE(p_matrix, 1), &
712 list_a, n_cont_a, list_b, n_cont_b)
713 ELSE
714 CALL alist_pre_align_blk(p_block_spin(ispin)%r_coef, &
715 SIZE(p_block_spin(ispin)%r_coef, 1), p_matrix, SIZE(p_matrix, 1), &
716 list_b, n_cont_b, list_a, n_cont_a)
717 END IF
718
719 factor = 1.0_dp
720 IF (iatom == jatom) factor = 0.5_dp
721
722 r_coef_h => rho_atom_set(katom)%cpc_h(ispin)%r_coef
723 r_coef_s => rho_atom_set(katom)%cpc_s(ispin)%r_coef
724
725!$ CALL omp_set_lock(locks((katom - 1)*nspins + ispin))
726 IF (iatom <= jatom) THEN
727 CALL proj_blk(c_coeff_hh_a, c_coeff_ss_a, n_cont_a, &
728 c_coeff_hh_b, c_coeff_ss_b, n_cont_b, &
729 p_matrix, max_nsgf, r_coef_h, r_coef_s, nsoctot, &
730 len_pc1, len_cpc, factor, distab, proj_work1, proj_work2)
731 ELSE
732 CALL proj_blk(c_coeff_hh_b, c_coeff_ss_b, n_cont_b, &
733 c_coeff_hh_a, c_coeff_ss_a, n_cont_a, &
734 p_matrix, max_nsgf, r_coef_h, r_coef_s, nsoctot, &
735 len_pc1, len_cpc, factor, distab, proj_work1, proj_work2)
736 END IF
737!$ CALL omp_unset_lock(locks((katom - 1)*nspins + ispin))
738
739 END DO
740 EXIT !search loop over jatom-katom list
741 END IF
742 END DO
743 END DO
744 END DO
745 END DO
746 ! Wait for all threads to finish the loop before locks can be freed
747!$OMP BARRIER
748
749!$OMP DO
750!$ DO lock = 1, number_of_locks
751!$ call omp_destroy_lock(locks(lock))
752!$ END DO
753!$OMP END DO
754!$OMP SINGLE
755!$ DEALLOCATE (locks)
756!$OMP END SINGLE NOWAIT
757
758 DEALLOCATE (p_block_spin, p_matrix, proj_work1, proj_work2)
759!$OMP END PARALLEL
760
761 CALL neighbor_list_iterator_release(nl_iterator)
762
763 CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
764
765 DO iatom = 1, natom
766 ikind = kind_of(iatom)
767
768 DO ispin = 1, nspins
769 IF (ASSOCIATED(rho_atom_set(iatom)%cpc_h(ispin)%r_coef)) THEN
770 CALL para_env%sum(rho_atom_set(iatom)%cpc_h(ispin)%r_coef)
771 CALL para_env%sum(rho_atom_set(iatom)%cpc_s(ispin)%r_coef)
772 r_coef_h => rho_atom_set(iatom)%cpc_h(ispin)%r_coef
773 r_coef_s => rho_atom_set(iatom)%cpc_s(ispin)%r_coef
774 r_coef_h(:, :) = r_coef_h(:, :) + transpose(r_coef_h(:, :))
775 r_coef_s(:, :) = r_coef_s(:, :) + transpose(r_coef_s(:, :))
776 END IF
777 END DO
778
779 END DO
780
781 DEALLOCATE (kind_of, basis_set_list, paw_kind, nsatbas_kind, has_intac)
782
783 CALL timestop(handle)
784
785 END SUBROUTINE calculate_rho_atom_coeff
786
787! **************************************************************************************************
788!> \brief ...
789!> \param rho_atom_set the type to initialize
790!> \param atomic_kind_set list of atomic kinds
791!> \param qs_kind_set the kind set from which to take quantum numbers and basis info
792!> \param dft_control DFT control type
793!> \param para_env parallel environment
794!> \par History:
795!> - Generalised by providing the rho_atom_set and the qs_kind_set 12.2019 (A.Bussy)
796! **************************************************************************************************
797 SUBROUTINE init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
798
799 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
800 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
801 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
802 TYPE(dft_control_type), POINTER :: dft_control
803 TYPE(mp_para_env_type), POINTER :: para_env
804
805 CHARACTER(len=*), PARAMETER :: routinen = 'init_rho_atom'
806
807 INTEGER :: handle, ikind, il, iso, iso1, iso2, l1, l1l2, l2, la, lc1, lc2, lcleb, ll, llmax, &
808 lmax_sphere, lp, m1, m2, max_s_harm, max_s_set, maxl, maxlgto, maxs, mm, mp, na, nat, &
809 natom, nr, nspins, quadrature
810 INTEGER, DIMENSION(:), POINTER :: atom_list
811 LOGICAL :: paw_atom
812 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: rga
813 REAL(dp), DIMENSION(:, :, :), POINTER :: my_cg
814 TYPE(gapw_control_type), POINTER :: gapw_control
815 TYPE(grid_atom_type), POINTER :: grid_atom
816 TYPE(gto_basis_set_type), POINTER :: basis_1c_set
817 TYPE(harmonics_atom_type), POINTER :: harmonics
818
819 CALL timeset(routinen, handle)
820
821 NULLIFY (basis_1c_set)
822 NULLIFY (my_cg, grid_atom, harmonics, atom_list)
823
824 cpassert(ASSOCIATED(atomic_kind_set))
825 cpassert(ASSOCIATED(dft_control))
826 cpassert(ASSOCIATED(para_env))
827 cpassert(ASSOCIATED(qs_kind_set))
828
829 CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
830
831 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, basis_type="GAPW_1C")
832
833 nspins = dft_control%nspins
834 gapw_control => dft_control%qs_control%gapw_control
835
836 lmax_sphere = gapw_control%lmax_sphere
837
838 llmax = min(lmax_sphere, 2*maxlgto)
839 max_s_harm = nsoset(llmax)
840 max_s_set = nsoset(maxlgto)
841
842 lcleb = max(llmax, 2*maxlgto, 1)
843
844! *** allocate calculate the CG coefficients up to the maxl ***
845 CALL clebsch_gordon_init(lcleb)
846 CALL reallocate(my_cg, 1, max_s_set, 1, max_s_set, 1, max_s_harm)
847
848 ALLOCATE (rga(lcleb, 2))
849 DO lc1 = 0, maxlgto
850 DO iso1 = nsoset(lc1 - 1) + 1, nsoset(lc1)
851 l1 = indso(1, iso1)
852 m1 = indso(2, iso1)
853 DO lc2 = 0, maxlgto
854 DO iso2 = nsoset(lc2 - 1) + 1, nsoset(lc2)
855 l2 = indso(1, iso2)
856 m2 = indso(2, iso2)
857 CALL clebsch_gordon(l1, m1, l2, m2, rga)
858 IF (l1 + l2 > llmax) THEN
859 l1l2 = llmax
860 ELSE
861 l1l2 = l1 + l2
862 END IF
863 mp = m1 + m2
864 mm = m1 - m2
865 IF (m1*m2 < 0 .OR. (m1*m2 == 0 .AND. (m1 < 0 .OR. m2 < 0))) THEN
866 mp = -abs(mp)
867 mm = -abs(mm)
868 ELSE
869 mp = abs(mp)
870 mm = abs(mm)
871 END IF
872 DO lp = mod(l1 + l2, 2), l1l2, 2
873 il = lp/2 + 1
874 IF (abs(mp) <= lp) THEN
875 IF (mp >= 0) THEN
876 iso = nsoset(lp - 1) + lp + 1 + mp
877 ELSE
878 iso = nsoset(lp - 1) + lp + 1 - abs(mp)
879 END IF
880 my_cg(iso1, iso2, iso) = rga(il, 1)
881 END IF
882 IF (mp /= mm .AND. abs(mm) <= lp) THEN
883 IF (mm >= 0) THEN
884 iso = nsoset(lp - 1) + lp + 1 + mm
885 ELSE
886 iso = nsoset(lp - 1) + lp + 1 - abs(mm)
887 END IF
888 my_cg(iso1, iso2, iso) = rga(il, 2)
889 END IF
890 END DO
891 END DO ! iso2
892 END DO ! lc2
893 END DO ! iso1
894 END DO ! lc1
895 DEALLOCATE (rga)
896 CALL clebsch_gordon_deallocate()
897
898! *** initialize the Lebedev grids ***
899 CALL init_lebedev_grids()
900 quadrature = gapw_control%quadrature
901
902 DO ikind = 1, SIZE(atomic_kind_set)
903 CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=nat)
904 CALL get_qs_kind(qs_kind_set(ikind), &
905 paw_atom=paw_atom, &
906 grid_atom=grid_atom, &
907 harmonics=harmonics, &
908 ngrid_rad=nr, ngrid_ang=na)
909
910! *** determine the Lebedev grid for this kind ***
911
912 ll = get_number_of_lebedev_grid(n=na)
913 na = lebedev_grid(ll)%n
914 la = lebedev_grid(ll)%l
915 grid_atom%ng_sphere = na
916 grid_atom%nr = nr
917
918 IF (llmax > la) THEN
919 WRITE (*, '(/,72("*"))')
920 WRITE (*, '(T2,A,T66,I4)') &
921 "WARNING: the lebedev grid is built for angular momentum l up to ", la, &
922 " the max l of spherical harmonics is larger, l_max = ", llmax, &
923 " good integration is guaranteed only for l <= ", la
924 WRITE (*, '(72("*"),/)')
925 END IF
926
927! *** calculate the radial grid ***
928 CALL create_grid_atom(grid_atom, nr, na, llmax, ll, quadrature)
929
930! *** calculate the spherical harmonics on the grid ***
931
932 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_1c_set, basis_type="GAPW_1C")
933 CALL get_gto_basis_set(gto_basis_set=basis_1c_set, maxl=maxl)
934 maxs = nsoset(maxl)
935 CALL create_harmonics_atom(harmonics, &
936 my_cg, na, llmax, maxs, max_s_harm, ll, grid_atom%wa, &
937 grid_atom%azi, grid_atom%pol)
938 CALL get_maxl_cg(harmonics, basis_1c_set, llmax, max_s_harm)
939
940 END DO
941
942 CALL deallocate_lebedev_grids()
943 DEALLOCATE (my_cg)
944
945 CALL allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
946
947 CALL timestop(handle)
948
949 END SUBROUTINE init_rho_atom
950
951! **************************************************************************************************
952!> \brief ...
953!> \param rho_atom_set ...
954!> \param atomic_kind_set list of atomic kinds
955!> \param qs_kind_set the kind set from which to take quantum numbers and basis info
956!> \param dft_control DFT control type
957!> \param para_env parallel environment
958! **************************************************************************************************
959 SUBROUTINE allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
960
961 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
962 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
963 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
964 TYPE(dft_control_type), POINTER :: dft_control
965 TYPE(mp_para_env_type), POINTER :: para_env
966
967 CHARACTER(len=*), PARAMETER :: routinen = 'allocate_rho_atom_internals'
968
969 INTEGER :: bo(2), handle, iat, iatom, ikind, ispin, &
970 max_iso_not0, maxso, mepos, nat, &
971 natom, nsatbas, nset, nsotot, nspins, &
972 num_pe
973 INTEGER, DIMENSION(:), POINTER :: atom_list
974 LOGICAL :: paw_atom
975 TYPE(gto_basis_set_type), POINTER :: basis_1c
976 TYPE(harmonics_atom_type), POINTER :: harmonics
977
978 CALL timeset(routinen, handle)
979
980 cpassert(ASSOCIATED(atomic_kind_set))
981 cpassert(ASSOCIATED(dft_control))
982 cpassert(ASSOCIATED(para_env))
983 cpassert(ASSOCIATED(qs_kind_set))
984
985 CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
986
987 nspins = dft_control%nspins
988
989 IF (ASSOCIATED(rho_atom_set)) THEN
990 CALL deallocate_rho_atom_set(rho_atom_set)
991 END IF
992 ALLOCATE (rho_atom_set(natom))
993
994 DO ikind = 1, SIZE(atomic_kind_set)
995
996 NULLIFY (atom_list, harmonics)
997 CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=nat)
998 CALL get_qs_kind(qs_kind_set(ikind), &
999 paw_atom=paw_atom, &
1000 harmonics=harmonics)
1001
1002 IF (paw_atom) THEN
1003 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_1c, basis_type="GAPW_1C")
1004 CALL get_gto_basis_set(gto_basis_set=basis_1c, nset=nset, maxso=maxso)
1005 nsotot = nset*maxso
1006 CALL get_paw_basis_info(basis_1c, nsatbas=nsatbas)
1007 END IF
1008
1009 max_iso_not0 = harmonics%max_iso_not0
1010 DO iat = 1, nat
1011 iatom = atom_list(iat)
1012 ! *** allocate the radial density for each LM,for each atom ***
1013
1014 ALLOCATE (rho_atom_set(iatom)%rho_rad_h(nspins))
1015 ALLOCATE (rho_atom_set(iatom)%rho_rad_s(nspins))
1016 ALLOCATE (rho_atom_set(iatom)%vrho_rad_h(nspins))
1017 ALLOCATE (rho_atom_set(iatom)%vrho_rad_s(nspins))
1018
1019 ALLOCATE (rho_atom_set(iatom)%cpc_h(nspins), &
1020 rho_atom_set(iatom)%cpc_s(nspins), &
1021 rho_atom_set(iatom)%drho_rad_h(nspins), &
1022 rho_atom_set(iatom)%drho_rad_s(nspins), &
1023 rho_atom_set(iatom)%rho_rad_h_d(3, nspins), &
1024 rho_atom_set(iatom)%rho_rad_s_d(3, nspins))
1025 ALLOCATE (rho_atom_set(iatom)%int_scr_h(nspins), &
1026 rho_atom_set(iatom)%int_scr_s(nspins))
1027
1028 IF (paw_atom) THEN
1029 DO ispin = 1, nspins
1030 ALLOCATE (rho_atom_set(iatom)%cpc_h(ispin)%r_coef(1:nsatbas, 1:nsatbas), &
1031 rho_atom_set(iatom)%cpc_s(ispin)%r_coef(1:nsatbas, 1:nsatbas))
1032 ALLOCATE (rho_atom_set(iatom)%int_scr_h(ispin)%r_coef(1:nsatbas, 1:nsatbas), &
1033 rho_atom_set(iatom)%int_scr_s(ispin)%r_coef(1:nsatbas, 1:nsatbas))
1034
1035 rho_atom_set(iatom)%cpc_h(ispin)%r_coef = 0.0_dp
1036 rho_atom_set(iatom)%cpc_s(ispin)%r_coef = 0.0_dp
1037 END DO
1038 END IF
1039
1040 END DO ! iat
1041
1042 num_pe = para_env%num_pe
1043 mepos = para_env%mepos
1044 bo = get_limit(nat, num_pe, mepos)
1045 DO iat = bo(1), bo(2)
1046 iatom = atom_list(iat)
1047 ALLOCATE (rho_atom_set(iatom)%ga_Vlocal_gb_h(nspins), &
1048 rho_atom_set(iatom)%ga_Vlocal_gb_s(nspins))
1049 IF (paw_atom) THEN
1050 DO ispin = 1, nspins
1051 CALL reallocate(rho_atom_set(iatom)%ga_Vlocal_gb_h(ispin)%r_coef, &
1052 1, nsotot, 1, nsotot)
1053 CALL reallocate(rho_atom_set(iatom)%ga_Vlocal_gb_s(ispin)%r_coef, &
1054 1, nsotot, 1, nsotot)
1055
1056 rho_atom_set(iatom)%ga_Vlocal_gb_h(ispin)%r_coef = 0.0_dp
1057 rho_atom_set(iatom)%ga_Vlocal_gb_s(ispin)%r_coef = 0.0_dp
1058 END DO
1059 END IF
1060
1061 END DO ! iat
1062
1063 END DO
1064
1065 CALL timestop(handle)
1066
1067 END SUBROUTINE allocate_rho_atom_internals
1068
1069! **************************************************************************************************
1070!> \brief ...
1071!> \param rho_atom_set ...
1072!> \param iatom ...
1073!> \param ispin ...
1074!> \param nr ...
1075!> \param max_iso_not0 ...
1076! **************************************************************************************************
1077 SUBROUTINE allocate_rho_atom_rad(rho_atom_set, iatom, ispin, nr, max_iso_not0)
1078
1079 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
1080 INTEGER, INTENT(IN) :: iatom, ispin, nr, max_iso_not0
1081
1082 CHARACTER(len=*), PARAMETER :: routinen = 'allocate_rho_atom_rad'
1083
1084 INTEGER :: handle, j
1085
1086 CALL timeset(routinen, handle)
1087
1088 ALLOCATE (rho_atom_set(iatom)%rho_rad_h(ispin)%r_coef(1:nr, 1:max_iso_not0), &
1089 rho_atom_set(iatom)%rho_rad_s(ispin)%r_coef(1:nr, 1:max_iso_not0), &
1090 rho_atom_set(iatom)%vrho_rad_h(ispin)%r_coef(1:nr, 1:max_iso_not0), &
1091 rho_atom_set(iatom)%vrho_rad_s(ispin)%r_coef(1:nr, 1:max_iso_not0))
1092
1093 rho_atom_set(iatom)%rho_rad_h(ispin)%r_coef = 0.0_dp
1094 rho_atom_set(iatom)%rho_rad_s(ispin)%r_coef = 0.0_dp
1095 rho_atom_set(iatom)%vrho_rad_h(ispin)%r_coef = 0.0_dp
1096 rho_atom_set(iatom)%vrho_rad_s(ispin)%r_coef = 0.0_dp
1097
1098 ALLOCATE (rho_atom_set(iatom)%drho_rad_h(ispin)%r_coef(nr, max_iso_not0), &
1099 rho_atom_set(iatom)%drho_rad_s(ispin)%r_coef(nr, max_iso_not0))
1100 rho_atom_set(iatom)%drho_rad_h(ispin)%r_coef = 0.0_dp
1101 rho_atom_set(iatom)%drho_rad_s(ispin)%r_coef = 0.0_dp
1102
1103 DO j = 1, 3
1104 ALLOCATE (rho_atom_set(iatom)%rho_rad_h_d(j, ispin)%r_coef(nr, max_iso_not0), &
1105 rho_atom_set(iatom)%rho_rad_s_d(j, ispin)%r_coef(nr, max_iso_not0))
1106 rho_atom_set(iatom)%rho_rad_h_d(j, ispin)%r_coef = 0.0_dp
1107 rho_atom_set(iatom)%rho_rad_s_d(j, ispin)%r_coef = 0.0_dp
1108 END DO
1109
1110 CALL timestop(handle)
1111
1112 END SUBROUTINE allocate_rho_atom_rad
1113
1114! **************************************************************************************************
1115!> \brief ...
1116!> \param rho_atom_set ...
1117!> \param iatom ...
1118!> \param ispin ...
1119! **************************************************************************************************
1120 SUBROUTINE set2zero_rho_atom_rad(rho_atom_set, iatom, ispin)
1121
1122 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
1123 INTEGER, INTENT(IN) :: iatom, ispin
1124
1125 INTEGER :: j
1126
1127 rho_atom_set(iatom)%rho_rad_h(ispin)%r_coef = 0.0_dp
1128 rho_atom_set(iatom)%rho_rad_s(ispin)%r_coef = 0.0_dp
1129
1130 rho_atom_set(iatom)%vrho_rad_h(ispin)%r_coef = 0.0_dp
1131 rho_atom_set(iatom)%vrho_rad_s(ispin)%r_coef = 0.0_dp
1132
1133 rho_atom_set(iatom)%drho_rad_h(ispin)%r_coef = 0.0_dp
1134 rho_atom_set(iatom)%drho_rad_s(ispin)%r_coef = 0.0_dp
1135
1136 DO j = 1, 3
1137 rho_atom_set(iatom)%rho_rad_h_d(j, ispin)%r_coef = 0.0_dp
1138 rho_atom_set(iatom)%rho_rad_s_d(j, ispin)%r_coef = 0.0_dp
1139 END DO
1140
1141 END SUBROUTINE set2zero_rho_atom_rad
1142
1143END MODULE qs_rho_atom_methods
memory_utilities::reallocate
Definition memory_utilities.F:27
qs_harmonics_atom::get_none0_cg_list
Definition qs_harmonics_atom.F:54
spherical_harmonics::clebsch_gordon
Definition spherical_harmonics.F:53
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
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::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum, ccon)
...
Definition basis_set_types.F:643
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:692
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:525
lebedev
Generation of the spherical Lebedev grids. All Lebedev grids were generated with a precision of at le...
Definition lebedev.F:57
lebedev::deallocate_lebedev_grids
subroutine, public deallocate_lebedev_grids()
...
Definition lebedev.F:324
lebedev::lebedev_grid
type(oh_grid), dimension(nlg), target, public lebedev_grid
Definition lebedev.F:85
lebedev::get_number_of_lebedev_grid
integer function, public get_number_of_lebedev_grid(l, n)
Get the number of the Lebedev grid, which has the requested angular momentum quantnum number l or siz...
Definition lebedev.F:114
lebedev::init_lebedev_grids
subroutine, public init_lebedev_grids()
Load the coordinates and weights of the nonredundant Lebedev grid points.
Definition lebedev.F:344
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
mathconstants::fourpi
real(kind=dp), parameter, public fourpi
Definition mathconstants.F:113
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::nsoset
integer, dimension(:), allocatable, public nsoset
Definition orbital_pointers.F:42
orbital_pointers::indso
integer, dimension(:, :), allocatable, public indso
Definition orbital_pointers.F:43
paw_basis_types
Definition paw_basis_types.F:13
paw_basis_types::get_paw_basis_info
subroutine, public get_paw_basis_info(basis_1c, o2nindex, n2oindex, nsatbas)
Return some info on the PAW basis derived from a GTO basis set.
Definition paw_basis_types.F:40
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_grid_atom
Definition qs_grid_atom.F:8
qs_grid_atom::create_grid_atom
subroutine, public create_grid_atom(grid_atom, nr, na, llmax, ll, quadrature)
...
Definition qs_grid_atom.F:189
qs_harmonics_atom
Definition qs_harmonics_atom.F:8
qs_harmonics_atom::get_maxl_cg
subroutine, public get_maxl_cg(harmonics, orb_basis, llmax, max_s_harm)
...
Definition qs_harmonics_atom.F:397
qs_harmonics_atom::create_harmonics_atom
subroutine, public create_harmonics_atom(harmonics, my_cg, na, llmax, maxs, max_s_harm, ll, wa, azi, pol)
...
Definition qs_harmonics_atom.F:158
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:468
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:913
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::neighbor_list_iterator_create
subroutine, public neighbor_list_iterator_create(iterator_set, nl, search, nthread)
Neighbor list iterator functions.
Definition qs_neighbor_list_types.F:165
qs_neighbor_list_types::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_oce_methods
Routines for the construction of the coefficients for the expansion of the atomic densities rho1_hard...
Definition qs_oce_methods.F:16
qs_oce_methods::proj_blk
subroutine, public proj_blk(h_a, s_a, na, h_b, s_b, nb, blk, ldb, proj_h, proj_s, nso, len1, len2, fac, distab, work1, work2)
Project a matrix block onto the local atomic functions.
Definition qs_oce_methods.F:803
qs_oce_types
Definition qs_oce_types.F:8
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::calculate_rho_atom
subroutine, public calculate_rho_atom(para_env, rho_atom_set, qs_kind, atom_list, natom, nspins, tot_rho1_h, tot_rho1_s, rho1_h_spin, rho1_s_spin, rho1_h_aspin, rho1_s_aspin)
...
Definition qs_rho_atom_methods.F:108
qs_rho_atom_methods::allocate_rho_atom_internals
subroutine, public allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:960
qs_rho_atom_methods::init_rho_atom
subroutine, public init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:798
qs_rho_atom_methods::calculate_rho_atom_coeff
subroutine, public calculate_rho_atom_coeff(qs_env, rho_ao, rho_atom_set, qs_kind_set, oce, sab, para_env)
...
Definition qs_rho_atom_methods.F:454
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_atom_types::deallocate_rho_atom_set
subroutine, public deallocate_rho_atom_set(rho_atom_set)
...
Definition qs_rho_atom_types.F:57
sap_kind_types
General overlap type integrals containers.
Definition sap_kind_types.F:12
sap_kind_types::alist_pre_align_blk
subroutine, public alist_pre_align_blk(blk_in, ldin, blk_out, ldout, ilist, in, jlist, jn)
...
Definition sap_kind_types.F:172
sap_kind_types::get_alist
subroutine, public get_alist(sap_int, alist, atom)
...
Definition sap_kind_types.F:140
spherical_harmonics
Calculate spherical harmonics.
Definition spherical_harmonics.F:27
spherical_harmonics::clebsch_gordon_init
subroutine, public clebsch_gordon_init(l)
...
Definition spherical_harmonics.F:238
spherical_harmonics::clebsch_gordon_deallocate
subroutine, public clebsch_gordon_deallocate()
...
Definition spherical_harmonics.F:220
util
All kind of helpful little routines.
Definition util.F:14
util::get_limit
pure integer function, dimension(2), public get_limit(m, n, me)
divide m entries into n parts, return size of part me
Definition util.F:333
whittaker
Calculates special integrals.
Definition whittaker.F:12
whittaker::whittaker_c0a
subroutine, public whittaker_c0a(wc, r, expa, erfa, alpha, l1, l2, n)
int(y^(2+l1+l2) * exp(-alpha*y*y),y=0..x) / x^(l2+1); wc(:) :: output r(:) :: coordinate expa(:) :: e...
Definition whittaker.F:52
whittaker::whittaker_ci
subroutine, public whittaker_ci(wc, r, expa, alpha, l, n)
int(y^(l+1) * exp(-alpha*y*y),y=x..infinity);
Definition whittaker.F:340
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_control_types::dft_control_type
Definition cp_control_types.F:751
cp_control_types::gapw_control_type
Definition cp_control_types.F:358
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:171
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_grid_atom::grid_atom_type
Definition qs_grid_atom.F:44
qs_harmonics_atom::harmonics_atom_type
Definition qs_harmonics_atom.F:32
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_neighbor_list_types::neighbor_list_iterator_p_type
Definition qs_neighbor_list_types.F:117
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_oce_types::oce_matrix_type
Definition qs_oce_types.F:37
qs_rho_atom_types::rho_atom_coeff
Definition qs_rho_atom_types.F:19
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
sap_kind_types::alist_type
Definition sap_kind_types.F:58