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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 2000-2025 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! **************************************************************************************************
101 SUBROUTINE calculate_rho_atom(para_env, rho_atom_set, qs_kind, atom_list, &
102 natom, nspins, tot_rho1_h, tot_rho1_s)
103
104 TYPE(mp_para_env_type), POINTER :: para_env
105 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
106 TYPE(qs_kind_type), INTENT(IN) :: qs_kind
107 INTEGER, DIMENSION(:), INTENT(IN) :: atom_list
108 INTEGER, INTENT(IN) :: natom, nspins
109 REAL(dp), DIMENSION(:), INTENT(INOUT) :: tot_rho1_h, tot_rho1_s
110
111 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_rho_atom'
112
113 INTEGER :: damax_iso_not0_local, handle, i, i1, i2, iat, iatom, icg, ipgf1, ipgf2, ir, &
114 iset1, iset2, iso, iso1, iso1_first, iso1_last, iso2, iso2_first, iso2_last, j, l, l1, &
115 l2, l_iso, l_sub, l_sum, lmax12, lmax_expansion, lmin12, m1s, m2s, max_iso_not0, &
116 max_iso_not0_local, max_s_harm, maxl, maxso, mepos, n1s, n2s, nr, nset, num_pe, size1, &
117 size2
118 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list, dacg_n_list
119 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: cg_list, dacg_list
120 INTEGER, DIMENSION(2) :: bo
121 INTEGER, DIMENSION(:), POINTER :: lmax, lmin, npgf, o2nindex
122 LOGICAL, ALLOCATABLE, DIMENSION(:, :) :: done_vgg
123 REAL(dp) :: c1, c2, rho_h, rho_s, root_zet12, zet12
124 REAL(dp), ALLOCATABLE, DIMENSION(:) :: erf_zet12, g1, g2, gg0, int1, int2
125 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: cpch_sphere, cpcs_sphere, dgg, gg, gg_lm1
126 REAL(dp), ALLOCATABLE, DIMENSION(:, :, :) :: vgg
127 REAL(dp), DIMENSION(:, :), POINTER :: coeff, zet
128 REAL(dp), DIMENSION(:, :, :), POINTER :: my_cg
129 REAL(dp), DIMENSION(:, :, :, :), POINTER :: my_cg_dxyz
130 TYPE(grid_atom_type), POINTER :: grid_atom
131 TYPE(gto_basis_set_type), POINTER :: basis_1c
132 TYPE(harmonics_atom_type), POINTER :: harmonics
133
134 CALL timeset(routinen, handle)
135
136 !Note: tau is taken care of separately in qs_vxc_atom.F
137
138 NULLIFY (basis_1c)
139 NULLIFY (harmonics, grid_atom)
140 NULLIFY (lmin, lmax, npgf, zet, my_cg, my_cg_dxyz, coeff)
141
142 CALL get_qs_kind(qs_kind, grid_atom=grid_atom, harmonics=harmonics)
143 CALL get_qs_kind(qs_kind, basis_set=basis_1c, basis_type="GAPW_1C")
144
145 CALL get_gto_basis_set(gto_basis_set=basis_1c, lmax=lmax, lmin=lmin, &
146 maxl=maxl, npgf=npgf, nset=nset, zet=zet, &
147 maxso=maxso)
148
149 CALL get_paw_basis_info(basis_1c, o2nindex=o2nindex)
150
151 max_iso_not0 = harmonics%max_iso_not0
152 max_s_harm = harmonics%max_s_harm
153
154 nr = grid_atom%nr
155 lmax_expansion = indso(1, max_iso_not0)
156 ! Distribute the atoms of this kind
157 num_pe = para_env%num_pe
158 mepos = para_env%mepos
159 bo = get_limit(natom, num_pe, mepos)
160
161 my_cg => harmonics%my_CG
162 my_cg_dxyz => harmonics%my_CG_dxyz
163
164 ALLOCATE (cpch_sphere(nsoset(maxl), nsoset(maxl)))
165 ALLOCATE (cpcs_sphere(nsoset(maxl), nsoset(maxl)))
166 ALLOCATE (g1(nr), g2(nr), gg0(nr), gg(nr, 0:2*maxl), dgg(nr, 0:2*maxl), gg_lm1(nr, 0:2*maxl))
167 ALLOCATE (erf_zet12(nr), vgg(nr, 0:2*maxl, 0:indso(1, max_iso_not0)))
168 ALLOCATE (done_vgg(0:2*maxl, 0:indso(1, max_iso_not0)))
169 ALLOCATE (int1(nr), int2(nr))
170 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), &
171 dacg_list(2, nsoset(maxl)**2, max_s_harm), dacg_n_list(max_s_harm))
172
173 DO iat = bo(1), bo(2)
174 iatom = atom_list(iat)
175 DO i = 1, nspins
176 IF (.NOT. ASSOCIATED(rho_atom_set(iatom)%rho_rad_h(i)%r_coef)) THEN
177 CALL allocate_rho_atom_rad(rho_atom_set, iatom, i, nr, max_iso_not0)
178 ELSE
179 CALL set2zero_rho_atom_rad(rho_atom_set, iatom, i)
180 END IF
181 END DO
182 END DO
183
184 m1s = 0
185 DO iset1 = 1, nset
186 m2s = 0
187 DO iset2 = 1, nset
188
189 CALL get_none0_cg_list(my_cg, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &
190 max_s_harm, lmax_expansion, cg_list, cg_n_list, max_iso_not0_local)
191 cpassert(max_iso_not0_local .LE. max_iso_not0)
192 CALL get_none0_cg_list(my_cg_dxyz, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &
193 max_s_harm, lmax_expansion, dacg_list, dacg_n_list, damax_iso_not0_local)
194 n1s = nsoset(lmax(iset1))
195
196 DO ipgf1 = 1, npgf(iset1)
197 iso1_first = nsoset(lmin(iset1) - 1) + 1 + n1s*(ipgf1 - 1) + m1s
198 iso1_last = nsoset(lmax(iset1)) + n1s*(ipgf1 - 1) + m1s
199 size1 = iso1_last - iso1_first + 1
200 iso1_first = o2nindex(iso1_first)
201 iso1_last = o2nindex(iso1_last)
202 i1 = iso1_last - iso1_first + 1
203 cpassert(size1 == i1)
204 i1 = nsoset(lmin(iset1) - 1) + 1
205
206 g1(1:nr) = exp(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr))
207
208 n2s = nsoset(lmax(iset2))
209 DO ipgf2 = 1, npgf(iset2)
210 iso2_first = nsoset(lmin(iset2) - 1) + 1 + n2s*(ipgf2 - 1) + m2s
211 iso2_last = nsoset(lmax(iset2)) + n2s*(ipgf2 - 1) + m2s
212 size2 = iso2_last - iso2_first + 1
213 iso2_first = o2nindex(iso2_first)
214 iso2_last = o2nindex(iso2_last)
215 i2 = iso2_last - iso2_first + 1
216 cpassert(size2 == i2)
217 i2 = nsoset(lmin(iset2) - 1) + 1
218
219 g2(1:nr) = exp(-zet(ipgf2, iset2)*grid_atom%rad2(1:nr))
220 lmin12 = lmin(iset1) + lmin(iset2)
221 lmax12 = lmax(iset1) + lmax(iset2)
222
223 zet12 = zet(ipgf1, iset1) + zet(ipgf2, iset2)
224 root_zet12 = sqrt(zet(ipgf1, iset1) + zet(ipgf2, iset2))
225 DO ir = 1, nr
226 erf_zet12(ir) = erf(root_zet12*grid_atom%rad(ir))
227 END DO
228
229 gg = 0.0_dp
230 dgg = 0.0_dp
231 gg_lm1 = 0.0_dp
232 vgg = 0.0_dp
233 done_vgg = .false.
234 ! reduce the number of terms in the expansion local densities
235 IF (lmin12 .LE. lmax_expansion) THEN
236 IF (lmin12 == 0) THEN
237 gg(1:nr, lmin12) = g1(1:nr)*g2(1:nr)
238 gg_lm1(1:nr, lmin12) = 0.0_dp
239 gg0(1:nr) = gg(1:nr, lmin12)
240 ELSE
241 gg0(1:nr) = g1(1:nr)*g2(1:nr)
242 gg(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12)*g1(1:nr)*g2(1:nr)
243 gg_lm1(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12 - 1)*g1(1:nr)*g2(1:nr)
244 END IF
245
246 ! reduce the number of terms in the expansion local densities
247 IF (lmax12 .GT. lmax_expansion) lmax12 = lmax_expansion
248
249 DO l = lmin12 + 1, lmax12
250 gg(1:nr, l) = grid_atom%rad(1:nr)*gg(1:nr, l - 1)
251 gg_lm1(1:nr, l) = gg(1:nr, l - 1)
252 dgg(1:nr, l - 1) = -2.0_dp*(zet(ipgf1, iset1) + zet(ipgf2, iset2))*gg(1:nr, l)
253
254 END DO
255 dgg(1:nr, lmax12) = -2.0_dp*(zet(ipgf1, iset1) + &
256 zet(ipgf2, iset2))*grid_atom%rad(1:nr)*gg(1:nr, lmax12)
257
258 c2 = sqrt(pi*pi*pi/(zet12*zet12*zet12))
259
260 DO iso = 1, max_iso_not0_local
261 l_iso = indso(1, iso)
262 c1 = fourpi/(2._dp*real(l_iso, dp) + 1._dp)
263 DO icg = 1, cg_n_list(iso)
264 iso1 = cg_list(1, icg, iso)
265 iso2 = cg_list(2, icg, iso)
266
267 l = indso(1, iso1) + indso(1, iso2)
268 cpassert(l <= lmax_expansion)
269 IF (done_vgg(l, l_iso)) cycle
270 l_sum = l + l_iso
271 l_sub = l - l_iso
272
273 IF (l_sum == 0) THEN
274 vgg(1:nr, l, l_iso) = erf_zet12(1:nr)*grid_atom%oorad2l(1:nr, 1)*c2
275 ELSE
276 CALL whittaker_c0a(int1, grid_atom%rad, gg0, erf_zet12, zet12, l, l_iso, nr)
277 CALL whittaker_ci(int2, grid_atom%rad, gg0, zet12, l_sub, nr)
278
279 DO ir = 1, nr
280 int2(ir) = grid_atom%rad2l(ir, l_iso)*int2(ir)
281 vgg(ir, l, l_iso) = c1*(int1(ir) + int2(ir))
282 END DO
283 END IF
284 done_vgg(l, l_iso) = .true.
285 END DO
286 END DO
287 END IF ! lmax_expansion
288
289 DO iat = bo(1), bo(2)
290 iatom = atom_list(iat)
291
292 DO i = 1, nspins
293 cpch_sphere = 0.0_dp
294 cpcs_sphere = 0.0_dp
295
296 coeff => rho_atom_set(iatom)%cpc_h(i)%r_coef
297 cpch_sphere(i1:i1 + size1 - 1, i2:i2 + size2 - 1) = coeff(iso1_first:iso1_last, iso2_first:iso2_last)
298
299 coeff => rho_atom_set(iatom)%cpc_s(i)%r_coef
300 cpcs_sphere(i1:i1 + size1 - 1, i2:i2 + size2 - 1) = coeff(iso1_first:iso1_last, iso2_first:iso2_last)
301
302 DO iso = 1, max_iso_not0_local
303 l_iso = indso(1, iso)
304 DO icg = 1, cg_n_list(iso)
305 iso1 = cg_list(1, icg, iso)
306 iso2 = cg_list(2, icg, iso)
307
308 l1 = indso(1, iso1)
309 l2 = indso(1, iso2)
310
311 l = indso(1, iso1) + indso(1, iso2)
312 cpassert(l <= lmax_expansion)
313
314 rho_atom_set(iatom)%rho_rad_h(i)%r_coef(1:nr, iso) = &
315 rho_atom_set(iatom)%rho_rad_h(i)%r_coef(1:nr, iso) + &
316 gg(1:nr, l)*cpch_sphere(iso1, iso2)*my_cg(iso1, iso2, iso)
317
318 rho_atom_set(iatom)%rho_rad_s(i)%r_coef(1:nr, iso) = &
319 rho_atom_set(iatom)%rho_rad_s(i)%r_coef(1:nr, iso) + &
320 gg(1:nr, l)*cpcs_sphere(iso1, iso2)*my_cg(iso1, iso2, iso)
321
322 rho_atom_set(iatom)%drho_rad_h(i)%r_coef(1:nr, iso) = &
323 rho_atom_set(iatom)%drho_rad_h(i)%r_coef(1:nr, iso) + &
324 dgg(1:nr, l)*cpch_sphere(iso1, iso2)*my_cg(iso1, iso2, iso)
325
326 rho_atom_set(iatom)%drho_rad_s(i)%r_coef(1:nr, iso) = &
327 rho_atom_set(iatom)%drho_rad_s(i)%r_coef(1:nr, iso) + &
328 dgg(1:nr, l)*cpcs_sphere(iso1, iso2)*my_cg(iso1, iso2, iso)
329
330 rho_atom_set(iatom)%vrho_rad_h(i)%r_coef(1:nr, iso) = &
331 rho_atom_set(iatom)%vrho_rad_h(i)%r_coef(1:nr, iso) + &
332 vgg(1:nr, l, l_iso)*cpch_sphere(iso1, iso2)*my_cg(iso1, iso2, iso)
333
334 rho_atom_set(iatom)%vrho_rad_s(i)%r_coef(1:nr, iso) = &
335 rho_atom_set(iatom)%vrho_rad_s(i)%r_coef(1:nr, iso) + &
336 vgg(1:nr, l, l_iso)*cpcs_sphere(iso1, iso2)*my_cg(iso1, iso2, iso)
337
338 END DO ! icg
339
340 END DO ! iso
341
342 DO iso = 1, max_iso_not0 !damax_iso_not0_local
343 l_iso = indso(1, iso)
344 DO icg = 1, dacg_n_list(iso)
345 iso1 = dacg_list(1, icg, iso)
346 iso2 = dacg_list(2, icg, iso)
347 l = indso(1, iso1) + indso(1, iso2)
348 cpassert(l <= lmax_expansion)
349 DO j = 1, 3
350 rho_atom_set(iatom)%rho_rad_h_d(j, i)%r_coef(1:nr, iso) = &
351 rho_atom_set(iatom)%rho_rad_h_d(j, i)%r_coef(1:nr, iso) + &
352 gg_lm1(1:nr, l)*cpch_sphere(iso1, iso2)*my_cg_dxyz(j, iso1, iso2, iso)
353
354 rho_atom_set(iatom)%rho_rad_s_d(j, i)%r_coef(1:nr, iso) = &
355 rho_atom_set(iatom)%rho_rad_s_d(j, i)%r_coef(1:nr, iso) + &
356 gg_lm1(1:nr, l)*cpcs_sphere(iso1, iso2)*my_cg_dxyz(j, iso1, iso2, iso)
357 END DO
358 END DO ! icg
359
360 END DO ! iso
361
362 END DO ! i
363 END DO ! iat
364
365 END DO ! ipgf2
366 END DO ! ipgf1
367 m2s = m2s + maxso
368 END DO ! iset2
369 m1s = m1s + maxso
370 END DO ! iset1
371
372 DO iat = bo(1), bo(2)
373 iatom = atom_list(iat)
374
375 DO i = 1, nspins
376
377 DO iso = 1, max_iso_not0
378 rho_s = 0.0_dp
379 rho_h = 0.0_dp
380 DO ir = 1, nr
381 rho_h = rho_h + rho_atom_set(iatom)%rho_rad_h(i)%r_coef(ir, iso)*grid_atom%wr(ir)
382 rho_s = rho_s + rho_atom_set(iatom)%rho_rad_s(i)%r_coef(ir, iso)*grid_atom%wr(ir)
383 END DO ! ir
384 tot_rho1_h(i) = tot_rho1_h(i) + rho_h*harmonics%slm_int(iso)
385 tot_rho1_s(i) = tot_rho1_s(i) + rho_s*harmonics%slm_int(iso)
386 END DO ! iso
387
388 END DO ! ispin
389
390 END DO ! iat
391
392 DEALLOCATE (cpch_sphere, cpcs_sphere)
393 DEALLOCATE (g1, g2, gg0, gg, gg_lm1, dgg, vgg, done_vgg, erf_zet12, int1, int2)
394 DEALLOCATE (cg_list, cg_n_list, dacg_list, dacg_n_list)
395 DEALLOCATE (o2nindex)
396
397 CALL timestop(handle)
398
399 END SUBROUTINE calculate_rho_atom
400
401! **************************************************************************************************
402!> \brief ...
403!> \param qs_env QuickStep environment
404!> (accessed components: atomic_kind_set, dft_control%nimages,
405!> dft_control%nspins, kpoints%cell_to_index)
406!> \param rho_ao density matrix in atomic basis set
407!> \param rho_atom_set ...
408!> \param qs_kind_set list of QuickStep kinds
409!> \param oce one-centre expansion coefficients
410!> \param sab neighbour pair list
411!> \param para_env parallel environment
412!> \par History
413!> Add OpenMP [Apr 2016, EPCC]
414!> Use automatic arrays [Sep 2016, M Tucker]
415!> Allow for external non-default kind_set, oce and sab [Dec 2019, A Bussy]
416!> \note Consider to declare 'rho_ao' dummy argument as a pointer to the two-dimensional
417!> (1:nspins, 1:nimages) set of matrices.
418! **************************************************************************************************
419 SUBROUTINE calculate_rho_atom_coeff(qs_env, rho_ao, rho_atom_set, qs_kind_set, oce, sab, para_env)
420
421 TYPE(qs_environment_type), POINTER :: qs_env
422 TYPE(dbcsr_p_type), DIMENSION(*) :: rho_ao
423 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
424 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
425 TYPE(oce_matrix_type), POINTER :: oce
426 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
427 POINTER :: sab
428 TYPE(mp_para_env_type), POINTER :: para_env
429
430 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_rho_atom_coeff'
431
432 INTEGER :: bo(2), handle, i, iac, iatom, ibc, icol, ikind, img, irow, ispin, jatom, jkind, &
433 kac, katom, kbc, kkind, len_cpc, len_pc1, max_gau, max_nsgf, mepos, n_cont_a, n_cont_b, &
434 nat_kind, natom, nimages, nkind, nsatbas, nsoctot, nspins, num_pe
435 INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
436 INTEGER, DIMENSION(3) :: cell_b
437 INTEGER, DIMENSION(:), POINTER :: a_list, list_a, list_b
438 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
439 LOGICAL :: dista, distab, distb, found, paw_atom
440 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: p_matrix
441 REAL(kind=dp) :: eps_cpc, factor, pmax
442 REAL(kind=dp), DIMENSION(3) :: rab
443 REAL(kind=dp), DIMENSION(:, :), POINTER :: c_coeff_hh_a, c_coeff_hh_b, &
444 c_coeff_ss_a, c_coeff_ss_b, r_coef_h, &
445 r_coef_s
446 TYPE(alist_type), POINTER :: alist_ac, alist_bc
447 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
448 TYPE(dft_control_type), POINTER :: dft_control
449 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
450 TYPE(gto_basis_set_type), POINTER :: basis_1c, basis_set_a, basis_set_b
451 TYPE(kpoint_type), POINTER :: kpoints
452 TYPE(neighbor_list_iterator_p_type), &
453 DIMENSION(:), POINTER :: nl_iterator
454 TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: p_block_spin
455
456!$ INTEGER(kind=omp_lock_kind), ALLOCATABLE, DIMENSION(:) :: locks
457!$ INTEGER :: lock, number_of_locks
458
459 CALL timeset(routinen, handle)
460
461 CALL get_qs_env(qs_env=qs_env, &
462 dft_control=dft_control, &
463 atomic_kind_set=atomic_kind_set)
464
465 eps_cpc = dft_control%qs_control%gapw_control%eps_cpc
466
467 cpassert(ASSOCIATED(qs_kind_set))
468 cpassert(ASSOCIATED(rho_atom_set))
469 cpassert(ASSOCIATED(oce))
470 cpassert(ASSOCIATED(sab))
471
472 nspins = dft_control%nspins
473 nimages = dft_control%nimages
474
475 NULLIFY (cell_to_index)
476 IF (nimages > 1) THEN
477 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
478 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
479 END IF
480
481 CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
482 CALL get_qs_kind_set(qs_kind_set, maxsgf=max_nsgf, maxgtops=max_gau, basis_type='GAPW_1C')
483
484 nkind = SIZE(atomic_kind_set)
485 ! Initialize to 0 the CPC coefficients and the local density arrays
486 DO ikind = 1, nkind
487 CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=a_list, natom=nat_kind)
488 CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom)
489
490 IF (.NOT. paw_atom) cycle
491 DO i = 1, nat_kind
492 iatom = a_list(i)
493 DO ispin = 1, nspins
494 rho_atom_set(iatom)%cpc_h(ispin)%r_coef = 0.0_dp
495 rho_atom_set(iatom)%cpc_s(ispin)%r_coef = 0.0_dp
496 END DO ! ispin
497 END DO ! i
498
499 num_pe = para_env%num_pe
500 mepos = para_env%mepos
501 bo = get_limit(nat_kind, num_pe, mepos)
502 DO i = bo(1), bo(2)
503 iatom = a_list(i)
504 DO ispin = 1, nspins
505 rho_atom_set(iatom)%ga_Vlocal_gb_h(ispin)%r_coef = 0.0_dp
506 rho_atom_set(iatom)%ga_Vlocal_gb_s(ispin)%r_coef = 0.0_dp
507 END DO ! ispin
508 END DO ! i
509 END DO ! ikind
510
511 ALLOCATE (basis_set_list(nkind))
512 DO ikind = 1, nkind
513 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set_a)
514 IF (ASSOCIATED(basis_set_a)) THEN
515 basis_set_list(ikind)%gto_basis_set => basis_set_a
516 ELSE
517 NULLIFY (basis_set_list(ikind)%gto_basis_set)
518 END IF
519 END DO
520
521 len_pc1 = max_nsgf*max_gau
522 len_cpc = max_gau*max_gau
523
524 num_pe = 1
525!$ num_pe = omp_get_max_threads()
526 CALL neighbor_list_iterator_create(nl_iterator, sab, nthread=num_pe)
527
528!$OMP PARALLEL DEFAULT( NONE ) &
529!$OMP SHARED( max_nsgf, max_gau &
530!$OMP , len_PC1, len_CPC &
531!$OMP , nl_iterator, basis_set_list &
532!$OMP , nimages, cell_to_index &
533!$OMP , nspins, rho_ao &
534!$OMP , nkind, qs_kind_set &
535!$OMP , oce, eps_cpc &
536!$OMP , rho_atom_set &
537!$OMP , natom, locks, number_of_locks &
538!$OMP ) &
539!$OMP PRIVATE( p_block_spin, ispin &
540!$OMP , p_matrix, mepos &
541!$OMP , ikind, jkind, iatom, jatom &
542!$OMP , cell_b, rab, basis_1c &
543!$OMP , basis_set_a, basis_set_b &
544!$OMP , pmax, irow, icol, img &
545!$OMP , found &
546!$OMP , kkind &
547!$OMP , paw_atom, nsatbas &
548!$OMP , nsoctot, katom &
549!$OMP , iac , alist_ac, kac, n_cont_a, list_a &
550!$OMP , ibc , alist_bc, kbc, n_cont_b, list_b &
551!$OMP , C_coeff_hh_a, C_coeff_ss_a, dista &
552!$OMP , C_coeff_hh_b, C_coeff_ss_b, distb &
553!$OMP , distab &
554!$OMP , factor, r_coef_h, r_coef_s &
555!$OMP )
556
557 ALLOCATE (p_block_spin(nspins))
558 ALLOCATE (p_matrix(max_nsgf, max_nsgf))
559
560!$OMP SINGLE
561!$ number_of_locks = nspins*natom
562!$ ALLOCATE (locks(number_of_locks))
563!$OMP END SINGLE
564
565!$OMP DO
566!$ DO lock = 1, number_of_locks
567!$ call omp_init_lock(locks(lock))
568!$ END DO
569!$OMP END DO
570
571 mepos = 0
572!$ mepos = omp_get_thread_num()
573 DO WHILE (neighbor_list_iterate(nl_iterator, mepos=mepos) == 0)
574
575 CALL get_iterator_info(nl_iterator, mepos=mepos, &
576 ikind=ikind, jkind=jkind, &
577 iatom=iatom, jatom=jatom, &
578 cell=cell_b, r=rab)
579
580 basis_set_a => basis_set_list(ikind)%gto_basis_set
581 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
582 basis_set_b => basis_set_list(jkind)%gto_basis_set
583 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
584
585 pmax = 0._dp
586 IF (iatom <= jatom) THEN
587 irow = iatom
588 icol = jatom
589 ELSE
590 irow = jatom
591 icol = iatom
592 END IF
593
594 IF (nimages > 1) THEN
595 img = cell_to_index(cell_b(1), cell_b(2), cell_b(3))
596 cpassert(img > 0)
597 ELSE
598 img = 1
599 END IF
600
601 DO ispin = 1, nspins
602 CALL dbcsr_get_block_p(matrix=rho_ao(nspins*(img - 1) + ispin)%matrix, &
603 row=irow, col=icol, block=p_block_spin(ispin)%r_coef, &
604 found=found)
605 pmax = pmax + maxval(abs(p_block_spin(ispin)%r_coef))
606 END DO
607
608 DO kkind = 1, nkind
609 CALL get_qs_kind(qs_kind_set(kkind), basis_set=basis_1c, basis_type="GAPW_1C", &
610 paw_atom=paw_atom)
611
612 IF (.NOT. paw_atom) cycle
613
614 CALL get_paw_basis_info(basis_1c, nsatbas=nsatbas)
615 nsoctot = nsatbas
616
617 iac = ikind + nkind*(kkind - 1)
618 ibc = jkind + nkind*(kkind - 1)
619 IF (.NOT. ASSOCIATED(oce%intac(iac)%alist)) cycle
620 IF (.NOT. ASSOCIATED(oce%intac(ibc)%alist)) cycle
621
622 CALL get_alist(oce%intac(iac), alist_ac, iatom)
623 CALL get_alist(oce%intac(ibc), alist_bc, jatom)
624 IF (.NOT. ASSOCIATED(alist_ac)) cycle
625 IF (.NOT. ASSOCIATED(alist_bc)) cycle
626
627 DO kac = 1, alist_ac%nclist
628 DO kbc = 1, alist_bc%nclist
629 IF (alist_ac%clist(kac)%catom /= alist_bc%clist(kbc)%catom) cycle
630 IF (all(cell_b + alist_bc%clist(kbc)%cell - alist_ac%clist(kac)%cell == 0)) THEN
631 IF (pmax*alist_bc%clist(kbc)%maxac*alist_ac%clist(kac)%maxac < eps_cpc) cycle
632
633 n_cont_a = alist_ac%clist(kac)%nsgf_cnt
634 n_cont_b = alist_bc%clist(kbc)%nsgf_cnt
635 IF (n_cont_a .EQ. 0 .OR. n_cont_b .EQ. 0) cycle
636
637 list_a => alist_ac%clist(kac)%sgf_list
638 list_b => alist_bc%clist(kbc)%sgf_list
639
640 katom = alist_ac%clist(kac)%catom
641
642 IF (iatom == katom .AND. all(alist_ac%clist(kac)%cell == 0)) THEN
643 c_coeff_hh_a => alist_ac%clist(kac)%achint(:, :, 1)
644 c_coeff_ss_a => alist_ac%clist(kac)%acint(:, :, 1)
645 dista = .false.
646 ELSE
647 c_coeff_hh_a => alist_ac%clist(kac)%acint(:, :, 1)
648 c_coeff_ss_a => alist_ac%clist(kac)%acint(:, :, 1)
649 dista = .true.
650 END IF
651 IF (jatom == katom .AND. all(alist_bc%clist(kbc)%cell == 0)) THEN
652 c_coeff_hh_b => alist_bc%clist(kbc)%achint(:, :, 1)
653 c_coeff_ss_b => alist_bc%clist(kbc)%acint(:, :, 1)
654 distb = .false.
655 ELSE
656 c_coeff_hh_b => alist_bc%clist(kbc)%acint(:, :, 1)
657 c_coeff_ss_b => alist_bc%clist(kbc)%acint(:, :, 1)
658 distb = .true.
659 END IF
660
661 distab = dista .AND. distb
662
663 DO ispin = 1, nspins
664
665 IF (iatom <= jatom) THEN
666 CALL alist_pre_align_blk(p_block_spin(ispin)%r_coef, &
667 SIZE(p_block_spin(ispin)%r_coef, 1), p_matrix, SIZE(p_matrix, 1), &
668 list_a, n_cont_a, list_b, n_cont_b)
669 ELSE
670 CALL alist_pre_align_blk(p_block_spin(ispin)%r_coef, &
671 SIZE(p_block_spin(ispin)%r_coef, 1), p_matrix, SIZE(p_matrix, 1), &
672 list_b, n_cont_b, list_a, n_cont_a)
673 END IF
674
675 factor = 1.0_dp
676 IF (iatom == jatom) factor = 0.5_dp
677
678 r_coef_h => rho_atom_set(katom)%cpc_h(ispin)%r_coef
679 r_coef_s => rho_atom_set(katom)%cpc_s(ispin)%r_coef
680
681!$ CALL omp_set_lock(locks((katom - 1)*nspins + ispin))
682 IF (iatom <= jatom) THEN
683 CALL proj_blk(c_coeff_hh_a, c_coeff_ss_a, n_cont_a, &
684 c_coeff_hh_b, c_coeff_ss_b, n_cont_b, &
685 p_matrix, max_nsgf, r_coef_h, r_coef_s, nsoctot, &
686 len_pc1, len_cpc, factor, distab)
687 ELSE
688 CALL proj_blk(c_coeff_hh_b, c_coeff_ss_b, n_cont_b, &
689 c_coeff_hh_a, c_coeff_ss_a, n_cont_a, &
690 p_matrix, max_nsgf, r_coef_h, r_coef_s, nsoctot, &
691 len_pc1, len_cpc, factor, distab)
692 END IF
693!$ CALL omp_unset_lock(locks((katom - 1)*nspins + ispin))
694
695 END DO
696 EXIT !search loop over jatom-katom list
697 END IF
698 END DO
699 END DO
700 END DO
701 END DO
702 ! Wait for all threads to finish the loop before locks can be freed
703!$OMP BARRIER
704
705!$OMP DO
706!$ DO lock = 1, number_of_locks
707!$ call omp_destroy_lock(locks(lock))
708!$ END DO
709!$OMP END DO
710!$OMP SINGLE
711!$ DEALLOCATE (locks)
712!$OMP END SINGLE NOWAIT
713
714 DEALLOCATE (p_block_spin, p_matrix)
715!$OMP END PARALLEL
716
717 CALL neighbor_list_iterator_release(nl_iterator)
718
719 CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
720
721 DO iatom = 1, natom
722 ikind = kind_of(iatom)
723
724 DO ispin = 1, nspins
725 IF (ASSOCIATED(rho_atom_set(iatom)%cpc_h(ispin)%r_coef)) THEN
726 CALL para_env%sum(rho_atom_set(iatom)%cpc_h(ispin)%r_coef)
727 CALL para_env%sum(rho_atom_set(iatom)%cpc_s(ispin)%r_coef)
728 r_coef_h => rho_atom_set(iatom)%cpc_h(ispin)%r_coef
729 r_coef_s => rho_atom_set(iatom)%cpc_s(ispin)%r_coef
730 r_coef_h(:, :) = r_coef_h(:, :) + transpose(r_coef_h(:, :))
731 r_coef_s(:, :) = r_coef_s(:, :) + transpose(r_coef_s(:, :))
732 END IF
733 END DO
734
735 END DO
736
737 DEALLOCATE (kind_of, basis_set_list)
738
739 CALL timestop(handle)
740
741 END SUBROUTINE calculate_rho_atom_coeff
742
743! **************************************************************************************************
744!> \brief ...
745!> \param rho_atom_set the type to initialize
746!> \param atomic_kind_set list of atomic kinds
747!> \param qs_kind_set the kind set from which to take quantum numbers and basis info
748!> \param dft_control DFT control type
749!> \param para_env parallel environment
750!> \par History:
751!> - Generalised by providing the rho_atom_set and the qs_kind_set 12.2019 (A.Bussy)
752! **************************************************************************************************
753 SUBROUTINE init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
754
755 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
756 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
757 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
758 TYPE(dft_control_type), POINTER :: dft_control
759 TYPE(mp_para_env_type), POINTER :: para_env
760
761 CHARACTER(len=*), PARAMETER :: routinen = 'init_rho_atom'
762
763 INTEGER :: handle, ikind, il, iso, iso1, iso2, l1, l1l2, l2, la, lc1, lc2, lcleb, ll, llmax, &
764 lmax_sphere, lp, m1, m2, max_s_harm, max_s_set, maxl, maxlgto, maxs, mm, mp, na, nat, &
765 natom, nr, nspins, quadrature
766 INTEGER, DIMENSION(:), POINTER :: atom_list
767 LOGICAL :: paw_atom
768 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: rga
769 REAL(dp), DIMENSION(:, :, :), POINTER :: my_cg
770 TYPE(gapw_control_type), POINTER :: gapw_control
771 TYPE(grid_atom_type), POINTER :: grid_atom
772 TYPE(gto_basis_set_type), POINTER :: basis_1c_set
773 TYPE(harmonics_atom_type), POINTER :: harmonics
774
775 CALL timeset(routinen, handle)
776
777 NULLIFY (basis_1c_set)
778 NULLIFY (my_cg, grid_atom, harmonics, atom_list)
779
780 cpassert(ASSOCIATED(atomic_kind_set))
781 cpassert(ASSOCIATED(dft_control))
782 cpassert(ASSOCIATED(para_env))
783 cpassert(ASSOCIATED(qs_kind_set))
784
785 CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
786
787 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, basis_type="GAPW_1C")
788
789 nspins = dft_control%nspins
790 gapw_control => dft_control%qs_control%gapw_control
791
792 lmax_sphere = gapw_control%lmax_sphere
793
794 llmax = min(lmax_sphere, 2*maxlgto)
795 max_s_harm = nsoset(llmax)
796 max_s_set = nsoset(maxlgto)
797
798 lcleb = max(llmax, 2*maxlgto, 1)
799
800! *** allocate calculate the CG coefficients up to the maxl ***
801 CALL clebsch_gordon_init(lcleb)
802 CALL reallocate(my_cg, 1, max_s_set, 1, max_s_set, 1, max_s_harm)
803
804 ALLOCATE (rga(lcleb, 2))
805 DO lc1 = 0, maxlgto
806 DO iso1 = nsoset(lc1 - 1) + 1, nsoset(lc1)
807 l1 = indso(1, iso1)
808 m1 = indso(2, iso1)
809 DO lc2 = 0, maxlgto
810 DO iso2 = nsoset(lc2 - 1) + 1, nsoset(lc2)
811 l2 = indso(1, iso2)
812 m2 = indso(2, iso2)
813 CALL clebsch_gordon(l1, m1, l2, m2, rga)
814 IF (l1 + l2 > llmax) THEN
815 l1l2 = llmax
816 ELSE
817 l1l2 = l1 + l2
818 END IF
819 mp = m1 + m2
820 mm = m1 - m2
821 IF (m1*m2 < 0 .OR. (m1*m2 == 0 .AND. (m1 < 0 .OR. m2 < 0))) THEN
822 mp = -abs(mp)
823 mm = -abs(mm)
824 ELSE
825 mp = abs(mp)
826 mm = abs(mm)
827 END IF
828 DO lp = mod(l1 + l2, 2), l1l2, 2
829 il = lp/2 + 1
830 IF (abs(mp) <= lp) THEN
831 IF (mp >= 0) THEN
832 iso = nsoset(lp - 1) + lp + 1 + mp
833 ELSE
834 iso = nsoset(lp - 1) + lp + 1 - abs(mp)
835 END IF
836 my_cg(iso1, iso2, iso) = rga(il, 1)
837 END IF
838 IF (mp /= mm .AND. abs(mm) <= lp) THEN
839 IF (mm >= 0) THEN
840 iso = nsoset(lp - 1) + lp + 1 + mm
841 ELSE
842 iso = nsoset(lp - 1) + lp + 1 - abs(mm)
843 END IF
844 my_cg(iso1, iso2, iso) = rga(il, 2)
845 END IF
846 END DO
847 END DO ! iso2
848 END DO ! lc2
849 END DO ! iso1
850 END DO ! lc1
851 DEALLOCATE (rga)
852 CALL clebsch_gordon_deallocate()
853
854! *** initialize the Lebedev grids ***
855 CALL init_lebedev_grids()
856 quadrature = gapw_control%quadrature
857
858 DO ikind = 1, SIZE(atomic_kind_set)
859 CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=nat)
860 CALL get_qs_kind(qs_kind_set(ikind), &
861 paw_atom=paw_atom, &
862 grid_atom=grid_atom, &
863 harmonics=harmonics, &
864 ngrid_rad=nr, ngrid_ang=na)
865
866! *** determine the Lebedev grid for this kind ***
867
868 ll = get_number_of_lebedev_grid(n=na)
869 na = lebedev_grid(ll)%n
870 la = lebedev_grid(ll)%l
871 grid_atom%ng_sphere = na
872 grid_atom%nr = nr
873
874 IF (llmax > la) THEN
875 WRITE (*, '(/,72("*"))')
876 WRITE (*, '(T2,A,T66,I4)') &
877 "WARNING: the lebedev grid is built for angular momentum l up to ", la, &
878 " the max l of spherical harmonics is larger, l_max = ", llmax, &
879 " good integration is guaranteed only for l <= ", la
880 WRITE (*, '(72("*"),/)')
881 END IF
882
883! *** calculate the radial grid ***
884 CALL create_grid_atom(grid_atom, nr, na, llmax, ll, quadrature)
885
886! *** calculate the spherical harmonics on the grid ***
887
888 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_1c_set, basis_type="GAPW_1C")
889 CALL get_gto_basis_set(gto_basis_set=basis_1c_set, maxl=maxl)
890 maxs = nsoset(maxl)
891 CALL create_harmonics_atom(harmonics, &
892 my_cg, na, llmax, maxs, max_s_harm, ll, grid_atom%wa, &
893 grid_atom%azi, grid_atom%pol)
894 CALL get_maxl_cg(harmonics, basis_1c_set, llmax, max_s_harm)
895
896 END DO
897
898 CALL deallocate_lebedev_grids()
899 DEALLOCATE (my_cg)
900
901 CALL allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
902
903 CALL timestop(handle)
904
905 END SUBROUTINE init_rho_atom
906
907! **************************************************************************************************
908!> \brief ...
909!> \param rho_atom_set ...
910!> \param atomic_kind_set list of atomic kinds
911!> \param qs_kind_set the kind set from which to take quantum numbers and basis info
912!> \param dft_control DFT control type
913!> \param para_env parallel environment
914! **************************************************************************************************
915 SUBROUTINE allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
916
917 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
918 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
919 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
920 TYPE(dft_control_type), POINTER :: dft_control
921 TYPE(mp_para_env_type), POINTER :: para_env
922
923 CHARACTER(len=*), PARAMETER :: routinen = 'allocate_rho_atom_internals'
924
925 INTEGER :: bo(2), handle, iat, iatom, ikind, ispin, &
926 max_iso_not0, maxso, mepos, nat, &
927 natom, nsatbas, nset, nsotot, nspins, &
928 num_pe
929 INTEGER, DIMENSION(:), POINTER :: atom_list
930 LOGICAL :: paw_atom
931 TYPE(gto_basis_set_type), POINTER :: basis_1c
932 TYPE(harmonics_atom_type), POINTER :: harmonics
933
934 CALL timeset(routinen, handle)
935
936 cpassert(ASSOCIATED(atomic_kind_set))
937 cpassert(ASSOCIATED(dft_control))
938 cpassert(ASSOCIATED(para_env))
939 cpassert(ASSOCIATED(qs_kind_set))
940
941 CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
942
943 nspins = dft_control%nspins
944
945 IF (ASSOCIATED(rho_atom_set)) THEN
946 CALL deallocate_rho_atom_set(rho_atom_set)
947 END IF
948 ALLOCATE (rho_atom_set(natom))
949
950 DO ikind = 1, SIZE(atomic_kind_set)
951
952 NULLIFY (atom_list, harmonics)
953 CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=nat)
954 CALL get_qs_kind(qs_kind_set(ikind), &
955 paw_atom=paw_atom, &
956 harmonics=harmonics)
957
958 IF (paw_atom) THEN
959 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_1c, basis_type="GAPW_1C")
960 CALL get_gto_basis_set(gto_basis_set=basis_1c, nset=nset, maxso=maxso)
961 nsotot = nset*maxso
962 CALL get_paw_basis_info(basis_1c, nsatbas=nsatbas)
963 END IF
964
965 max_iso_not0 = harmonics%max_iso_not0
966 DO iat = 1, nat
967 iatom = atom_list(iat)
968 ! *** allocate the radial density for each LM,for each atom ***
969
970 ALLOCATE (rho_atom_set(iatom)%rho_rad_h(nspins))
971 ALLOCATE (rho_atom_set(iatom)%rho_rad_s(nspins))
972 ALLOCATE (rho_atom_set(iatom)%vrho_rad_h(nspins))
973 ALLOCATE (rho_atom_set(iatom)%vrho_rad_s(nspins))
974
975 ALLOCATE (rho_atom_set(iatom)%cpc_h(nspins), &
976 rho_atom_set(iatom)%cpc_s(nspins), &
977 rho_atom_set(iatom)%drho_rad_h(nspins), &
978 rho_atom_set(iatom)%drho_rad_s(nspins), &
979 rho_atom_set(iatom)%rho_rad_h_d(3, nspins), &
980 rho_atom_set(iatom)%rho_rad_s_d(3, nspins))
981 ALLOCATE (rho_atom_set(iatom)%int_scr_h(nspins), &
982 rho_atom_set(iatom)%int_scr_s(nspins))
983
984 IF (paw_atom) THEN
985 DO ispin = 1, nspins
986 ALLOCATE (rho_atom_set(iatom)%cpc_h(ispin)%r_coef(1:nsatbas, 1:nsatbas), &
987 rho_atom_set(iatom)%cpc_s(ispin)%r_coef(1:nsatbas, 1:nsatbas))
988 ALLOCATE (rho_atom_set(iatom)%int_scr_h(ispin)%r_coef(1:nsatbas, 1:nsatbas), &
989 rho_atom_set(iatom)%int_scr_s(ispin)%r_coef(1:nsatbas, 1:nsatbas))
990
991 rho_atom_set(iatom)%cpc_h(ispin)%r_coef = 0.0_dp
992 rho_atom_set(iatom)%cpc_s(ispin)%r_coef = 0.0_dp
993 END DO
994 END IF
995
996 END DO ! iat
997
998 num_pe = para_env%num_pe
999 mepos = para_env%mepos
1000 bo = get_limit(nat, num_pe, mepos)
1001 DO iat = bo(1), bo(2)
1002 iatom = atom_list(iat)
1003 ALLOCATE (rho_atom_set(iatom)%ga_Vlocal_gb_h(nspins), &
1004 rho_atom_set(iatom)%ga_Vlocal_gb_s(nspins))
1005 IF (paw_atom) THEN
1006 DO ispin = 1, nspins
1007 CALL reallocate(rho_atom_set(iatom)%ga_Vlocal_gb_h(ispin)%r_coef, &
1008 1, nsotot, 1, nsotot)
1009 CALL reallocate(rho_atom_set(iatom)%ga_Vlocal_gb_s(ispin)%r_coef, &
1010 1, nsotot, 1, nsotot)
1011
1012 rho_atom_set(iatom)%ga_Vlocal_gb_h(ispin)%r_coef = 0.0_dp
1013 rho_atom_set(iatom)%ga_Vlocal_gb_s(ispin)%r_coef = 0.0_dp
1014 END DO
1015 END IF
1016
1017 END DO ! iat
1018
1019 END DO
1020
1021 CALL timestop(handle)
1022
1023 END SUBROUTINE allocate_rho_atom_internals
1024
1025! **************************************************************************************************
1026!> \brief ...
1027!> \param rho_atom_set ...
1028!> \param iatom ...
1029!> \param ispin ...
1030!> \param nr ...
1031!> \param max_iso_not0 ...
1032! **************************************************************************************************
1033 SUBROUTINE allocate_rho_atom_rad(rho_atom_set, iatom, ispin, nr, max_iso_not0)
1034
1035 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
1036 INTEGER, INTENT(IN) :: iatom, ispin, nr, max_iso_not0
1037
1038 CHARACTER(len=*), PARAMETER :: routinen = 'allocate_rho_atom_rad'
1039
1040 INTEGER :: handle, j
1041
1042 CALL timeset(routinen, handle)
1043
1044 ALLOCATE (rho_atom_set(iatom)%rho_rad_h(ispin)%r_coef(1:nr, 1:max_iso_not0), &
1045 rho_atom_set(iatom)%rho_rad_s(ispin)%r_coef(1:nr, 1:max_iso_not0), &
1046 rho_atom_set(iatom)%vrho_rad_h(ispin)%r_coef(1:nr, 1:max_iso_not0), &
1047 rho_atom_set(iatom)%vrho_rad_s(ispin)%r_coef(1:nr, 1:max_iso_not0))
1048
1049 rho_atom_set(iatom)%rho_rad_h(ispin)%r_coef = 0.0_dp
1050 rho_atom_set(iatom)%rho_rad_s(ispin)%r_coef = 0.0_dp
1051 rho_atom_set(iatom)%vrho_rad_h(ispin)%r_coef = 0.0_dp
1052 rho_atom_set(iatom)%vrho_rad_s(ispin)%r_coef = 0.0_dp
1053
1054 ALLOCATE (rho_atom_set(iatom)%drho_rad_h(ispin)%r_coef(nr, max_iso_not0), &
1055 rho_atom_set(iatom)%drho_rad_s(ispin)%r_coef(nr, max_iso_not0))
1056 rho_atom_set(iatom)%drho_rad_h(ispin)%r_coef = 0.0_dp
1057 rho_atom_set(iatom)%drho_rad_s(ispin)%r_coef = 0.0_dp
1058
1059 DO j = 1, 3
1060 ALLOCATE (rho_atom_set(iatom)%rho_rad_h_d(j, ispin)%r_coef(nr, max_iso_not0), &
1061 rho_atom_set(iatom)%rho_rad_s_d(j, ispin)%r_coef(nr, max_iso_not0))
1062 rho_atom_set(iatom)%rho_rad_h_d(j, ispin)%r_coef = 0.0_dp
1063 rho_atom_set(iatom)%rho_rad_s_d(j, ispin)%r_coef = 0.0_dp
1064 END DO
1065
1066 CALL timestop(handle)
1067
1068 END SUBROUTINE allocate_rho_atom_rad
1069
1070! **************************************************************************************************
1071!> \brief ...
1072!> \param rho_atom_set ...
1073!> \param iatom ...
1074!> \param ispin ...
1075! **************************************************************************************************
1076 SUBROUTINE set2zero_rho_atom_rad(rho_atom_set, iatom, ispin)
1077
1078 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
1079 INTEGER, INTENT(IN) :: iatom, ispin
1080
1081 INTEGER :: j
1082
1083 rho_atom_set(iatom)%rho_rad_h(ispin)%r_coef = 0.0_dp
1084 rho_atom_set(iatom)%rho_rad_s(ispin)%r_coef = 0.0_dp
1085
1086 rho_atom_set(iatom)%vrho_rad_h(ispin)%r_coef = 0.0_dp
1087 rho_atom_set(iatom)%vrho_rad_s(ispin)%r_coef = 0.0_dp
1088
1089 rho_atom_set(iatom)%drho_rad_h(ispin)%r_coef = 0.0_dp
1090 rho_atom_set(iatom)%drho_rad_s(ispin)%r_coef = 0.0_dp
1091
1092 DO j = 1, 3
1093 rho_atom_set(iatom)%rho_rad_h_d(j, ispin)%r_coef = 0.0_dp
1094 rho_atom_set(iatom)%rho_rad_s_d(j, ispin)%r_coef = 0.0_dp
1095 END DO
1096
1097 END SUBROUTINE set2zero_rho_atom_rad
1098
1099END 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)
...
Definition basis_set_types.F:624
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:679
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)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
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, 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, 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, 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, ecoul_1c, rho0_s_rs, rho0_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)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
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:183
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:403
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, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:880
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)
Project a matrix block onto the local atomic functions.
Definition qs_oce_methods.F:784
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)
...
Definition qs_rho_atom_methods.F:103
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:916
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:754
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:420
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:570
cp_control_types::gapw_control_type
Definition cp_control_types.F:226
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
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:171
qs_neighbor_list_types::neighbor_list_iterator_p_type
Definition qs_neighbor_list_types.F:117
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
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