Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Calculate the plane wave density by collocating the primitive Gaussian
10 : !> functions (pgf).
11 : !> \par History
12 : !> - rewrote collocate for increased accuracy and speed
13 : !> - introduced the PGI hack for increased speed with that compiler
14 : !> (22.02.02)
15 : !> - Added Multiple Grid feature
16 : !> - new way to get over the grid (01.03.02)
17 : !> - removed timing calls since they were getting expensive
18 : !> - Updated with the new QS data structures (09.04.02,MK)
19 : !> - introduction of the real space grid type ( prelim. version JVdV 05.02)
20 : !> - parallel FFT (JGH 22.05.02)
21 : !> - multigrid arrays independent from density (JGH 30.08.02)
22 : !> - old density stored in g space (JGH 30.08.02)
23 : !> - distributed real space code (JGH 17.07.03)
24 : !> - refactoring and new loop ordering (JGH 23.11.03)
25 : !> - OpenMP parallelization (JGH 03.12.03)
26 : !> - Modified to compute tau (Joost 12.03)
27 : !> - removed the incremental density rebuild (Joost 01.04)
28 : !> - introduced realspace multigridding (Joost 02.04)
29 : !> - introduced map_consistent (Joost 02.04)
30 : !> - Addition of the subroutine calculate_atomic_charge_density (TdK, 08.05)
31 : !> - rewrite of the collocate/integrate kernels (Joost VandeVondele, 03.07)
32 : !> - Extended by the derivatives for DFPT [Sandra Luber, Edward Ditler, 2021]
33 : !> \author Matthias Krack (03.04.2001)
34 : !> 1) Joost VandeVondele (01.2002)
35 : !> Thomas D. Kuehne (04.08.2005)
36 : !> Ole Schuett (2020)
37 : ! **************************************************************************************************
38 : MODULE qs_collocate_density
39 : USE admm_types, ONLY: get_admm_env
40 : USE ao_util, ONLY: exp_radius_very_extended
41 : USE atomic_kind_types, ONLY: atomic_kind_type, &
42 : get_atomic_kind, &
43 : get_atomic_kind_set
44 : USE basis_set_types, ONLY: get_gto_basis_set, &
45 : gto_basis_set_type
46 : USE cell_types, ONLY: cell_type, &
47 : pbc
48 : USE cp_control_types, ONLY: dft_control_type
49 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
50 : USE cp_fm_types, ONLY: cp_fm_get_element, &
51 : cp_fm_get_info, &
52 : cp_fm_type
53 : USE cp_dbcsr_api, ONLY: dbcsr_copy, &
54 : dbcsr_get_block_p, &
55 : dbcsr_p_type, &
56 : dbcsr_type
57 : USE external_potential_types, ONLY: get_potential, &
58 : gth_potential_type
59 : USE gaussian_gridlevels, ONLY: gaussian_gridlevel, &
60 : gridlevel_info_type
61 : USE grid_api, ONLY: &
62 : GRID_FUNC_AB, GRID_FUNC_CORE_X, GRID_FUNC_CORE_Y, GRID_FUNC_CORE_Z, GRID_FUNC_DAB_X, &
63 : GRID_FUNC_DAB_Y, GRID_FUNC_DAB_Z, GRID_FUNC_DABpADB_X, GRID_FUNC_DABpADB_Y, &
64 : GRID_FUNC_DABpADB_Z, GRID_FUNC_DADB, GRID_FUNC_DX, GRID_FUNC_DXDX, GRID_FUNC_DXDY, &
65 : GRID_FUNC_DY, GRID_FUNC_DYDY, GRID_FUNC_DYDZ, GRID_FUNC_DZ, GRID_FUNC_DZDX, &
66 : GRID_FUNC_DZDZ, collocate_pgf_product, grid_collocate_task_list
67 : USE input_constants, ONLY: &
68 : orb_dx2, orb_dxy, orb_dy2, orb_dyz, orb_dz2, orb_dzx, orb_px, orb_py, orb_pz, orb_s
69 : USE kinds, ONLY: default_string_length, &
70 : dp
71 : USE lri_environment_types, ONLY: lri_kind_type
72 : USE memory_utilities, ONLY: reallocate
73 : USE message_passing, ONLY: mp_comm_type
74 : USE orbital_pointers, ONLY: coset, &
75 : ncoset
76 : USE particle_types, ONLY: particle_type
77 : USE pw_env_types, ONLY: pw_env_get, &
78 : pw_env_type
79 : USE pw_methods, ONLY: pw_axpy, &
80 : pw_integrate_function, &
81 : pw_transfer, &
82 : pw_zero
83 : USE pw_pool_types, ONLY: pw_pool_p_type, &
84 : pw_pool_type, &
85 : pw_pools_create_pws, &
86 : pw_pools_give_back_pws
87 : USE pw_types, ONLY: pw_r3d_rs_type, &
88 : pw_c1d_gs_type, &
89 : pw_r3d_rs_type
90 : USE qs_environment_types, ONLY: get_qs_env, &
91 : qs_environment_type
92 : USE qs_kind_types, ONLY: get_qs_kind, &
93 : get_qs_kind_set, &
94 : qs_kind_type
95 : USE qs_ks_types, ONLY: get_ks_env, &
96 : qs_ks_env_type
97 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
98 : USE realspace_grid_types, ONLY: map_gaussian_here, &
99 : realspace_grid_desc_p_type, &
100 : realspace_grid_type, &
101 : rs_grid_zero, &
102 : transfer_rs2pw
103 : USE rs_pw_interface, ONLY: density_rs2pw
104 : USE task_list_methods, ONLY: rs_copy_to_buffer, &
105 : rs_distribute_matrix, &
106 : rs_scatter_matrices
107 : USE task_list_types, ONLY: atom_pair_type, &
108 : task_list_type, &
109 : task_type
110 :
111 : !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
112 :
113 : #include "./base/base_uses.f90"
114 :
115 : IMPLICIT NONE
116 :
117 : PRIVATE
118 :
119 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_collocate_density'
120 : ! *** Public subroutines ***
121 :
122 : PUBLIC :: calculate_ppl_grid, &
123 : calculate_rho_core, &
124 : calculate_lri_rho_elec, &
125 : calculate_rho_single_gaussian, &
126 : calculate_rho_metal, &
127 : calculate_rho_resp_single, &
128 : calculate_rho_resp_all, &
129 : calculate_rho_elec, &
130 : calculate_drho_elec, &
131 : calculate_wavefunction, &
132 : collocate_function, &
133 : calculate_rho_nlcc, &
134 : calculate_drho_elec_dR, &
135 : calculate_drho_core, &
136 : collocate_single_gaussian
137 :
138 : INTERFACE calculate_rho_core
139 : MODULE PROCEDURE calculate_rho_core_r3d_rs
140 : MODULE PROCEDURE calculate_rho_core_c1d_gs
141 : END INTERFACE
142 :
143 : INTERFACE calculate_rho_resp_all
144 : MODULE PROCEDURE calculate_rho_resp_all_r3d_rs, calculate_rho_resp_all_c1d_gs
145 : END INTERFACE
146 :
147 : CONTAINS
148 :
149 : ! **************************************************************************************************
150 : !> \brief computes the density of the non-linear core correction on the grid
151 : !> \param rho_nlcc ...
152 : !> \param qs_env ...
153 : ! **************************************************************************************************
154 36 : SUBROUTINE calculate_rho_nlcc(rho_nlcc, qs_env)
155 :
156 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: rho_nlcc
157 : TYPE(qs_environment_type), POINTER :: qs_env
158 :
159 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_rho_nlcc'
160 :
161 : INTEGER :: atom_a, handle, iatom, iexp_nlcc, ikind, &
162 : ithread, j, n, natom, nc, nexp_nlcc, &
163 : ni, npme, nthread, subpatch_pattern
164 36 : INTEGER, DIMENSION(:), POINTER :: atom_list, cores, nct_nlcc
165 : LOGICAL :: nlcc
166 : REAL(KIND=dp) :: alpha, eps_rho_rspace, radius
167 : REAL(KIND=dp), DIMENSION(3) :: ra
168 36 : REAL(KIND=dp), DIMENSION(:), POINTER :: alpha_nlcc
169 36 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: cval_nlcc, pab
170 36 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
171 : TYPE(cell_type), POINTER :: cell
172 : TYPE(dft_control_type), POINTER :: dft_control
173 : TYPE(gth_potential_type), POINTER :: gth_potential
174 36 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
175 : TYPE(pw_env_type), POINTER :: pw_env
176 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
177 36 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
178 : TYPE(realspace_grid_type), POINTER :: rs_rho
179 :
180 36 : CALL timeset(routineN, handle)
181 :
182 36 : NULLIFY (cell, dft_control, pab, particle_set, atomic_kind_set, &
183 36 : qs_kind_set, atom_list, pw_env, rs_rho, auxbas_pw_pool, cores)
184 :
185 : CALL get_qs_env(qs_env=qs_env, &
186 : atomic_kind_set=atomic_kind_set, &
187 : qs_kind_set=qs_kind_set, &
188 : cell=cell, &
189 : dft_control=dft_control, &
190 : particle_set=particle_set, &
191 36 : pw_env=pw_env)
192 : CALL pw_env_get(pw_env, auxbas_rs_grid=rs_rho, &
193 36 : auxbas_pw_pool=auxbas_pw_pool)
194 : ! be careful in parallel nsmax is chosen with multigrid in mind!
195 36 : CALL rs_grid_zero(rs_rho)
196 :
197 36 : eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
198 :
199 92 : DO ikind = 1, SIZE(atomic_kind_set)
200 56 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom, atom_list=atom_list)
201 56 : CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential)
202 :
203 56 : IF (.NOT. ASSOCIATED(gth_potential)) CYCLE
204 : CALL get_potential(potential=gth_potential, nlcc_present=nlcc, nexp_nlcc=nexp_nlcc, &
205 56 : alpha_nlcc=alpha_nlcc, nct_nlcc=nct_nlcc, cval_nlcc=cval_nlcc)
206 :
207 56 : IF (.NOT. nlcc) CYCLE
208 :
209 256 : DO iexp_nlcc = 1, nexp_nlcc
210 :
211 54 : alpha = alpha_nlcc(iexp_nlcc)
212 54 : nc = nct_nlcc(iexp_nlcc)
213 :
214 54 : ni = ncoset(2*nc - 2)
215 162 : ALLOCATE (pab(ni, 1))
216 306 : pab = 0._dp
217 :
218 54 : nthread = 1
219 54 : ithread = 0
220 :
221 54 : CALL reallocate(cores, 1, natom)
222 54 : npme = 0
223 232 : cores = 0
224 :
225 : ! prepare core function
226 124 : DO j = 1, nc
227 54 : SELECT CASE (j)
228 : CASE (1)
229 54 : pab(1, 1) = cval_nlcc(1, iexp_nlcc)
230 : CASE (2)
231 16 : n = coset(2, 0, 0)
232 16 : pab(n, 1) = cval_nlcc(2, iexp_nlcc)/alpha**2
233 16 : n = coset(0, 2, 0)
234 16 : pab(n, 1) = cval_nlcc(2, iexp_nlcc)/alpha**2
235 16 : n = coset(0, 0, 2)
236 16 : pab(n, 1) = cval_nlcc(2, iexp_nlcc)/alpha**2
237 : CASE (3)
238 0 : n = coset(4, 0, 0)
239 0 : pab(n, 1) = cval_nlcc(3, iexp_nlcc)/alpha**4
240 0 : n = coset(0, 4, 0)
241 0 : pab(n, 1) = cval_nlcc(3, iexp_nlcc)/alpha**4
242 0 : n = coset(0, 0, 4)
243 0 : pab(n, 1) = cval_nlcc(3, iexp_nlcc)/alpha**4
244 0 : n = coset(2, 2, 0)
245 0 : pab(n, 1) = 2._dp*cval_nlcc(3, iexp_nlcc)/alpha**4
246 0 : n = coset(2, 0, 2)
247 0 : pab(n, 1) = 2._dp*cval_nlcc(3, iexp_nlcc)/alpha**4
248 0 : n = coset(0, 2, 2)
249 0 : pab(n, 1) = 2._dp*cval_nlcc(3, iexp_nlcc)/alpha**4
250 : CASE (4)
251 0 : n = coset(6, 0, 0)
252 0 : pab(n, 1) = cval_nlcc(4, iexp_nlcc)/alpha**6
253 0 : n = coset(0, 6, 0)
254 0 : pab(n, 1) = cval_nlcc(4, iexp_nlcc)/alpha**6
255 0 : n = coset(0, 0, 6)
256 0 : pab(n, 1) = cval_nlcc(4, iexp_nlcc)/alpha**6
257 0 : n = coset(4, 2, 0)
258 0 : pab(n, 1) = 3._dp*cval_nlcc(4, iexp_nlcc)/alpha**6
259 0 : n = coset(4, 0, 2)
260 0 : pab(n, 1) = 3._dp*cval_nlcc(4, iexp_nlcc)/alpha**6
261 0 : n = coset(2, 4, 0)
262 0 : pab(n, 1) = 3._dp*cval_nlcc(4, iexp_nlcc)/alpha**6
263 0 : n = coset(2, 0, 4)
264 0 : pab(n, 1) = 3._dp*cval_nlcc(4, iexp_nlcc)/alpha**6
265 0 : n = coset(0, 4, 2)
266 0 : pab(n, 1) = 3._dp*cval_nlcc(4, iexp_nlcc)/alpha**6
267 0 : n = coset(0, 2, 4)
268 0 : pab(n, 1) = 3._dp*cval_nlcc(4, iexp_nlcc)/alpha**6
269 0 : n = coset(2, 2, 2)
270 0 : pab(n, 1) = 6._dp*cval_nlcc(4, iexp_nlcc)/alpha**6
271 : CASE DEFAULT
272 70 : CPABORT("")
273 : END SELECT
274 : END DO
275 54 : IF (dft_control%nspins == 2) pab = pab*0.5_dp
276 :
277 232 : DO iatom = 1, natom
278 178 : atom_a = atom_list(iatom)
279 178 : ra(:) = pbc(particle_set(atom_a)%r, cell)
280 232 : IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
281 : ! replicated realspace grid, split the atoms up between procs
282 178 : IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
283 89 : npme = npme + 1
284 89 : cores(npme) = iatom
285 : END IF
286 : ELSE
287 0 : npme = npme + 1
288 0 : cores(npme) = iatom
289 : END IF
290 : END DO
291 :
292 143 : DO j = 1, npme
293 :
294 89 : iatom = cores(j)
295 89 : atom_a = atom_list(iatom)
296 89 : ra(:) = pbc(particle_set(atom_a)%r, cell)
297 89 : subpatch_pattern = 0
298 89 : ni = 2*nc - 2
299 : radius = exp_radius_very_extended(la_min=0, la_max=ni, lb_min=0, lb_max=0, &
300 : ra=ra, rb=ra, rp=ra, &
301 : zetp=1/(2*alpha**2), eps=eps_rho_rspace, &
302 : pab=pab, o1=0, o2=0, & ! without map_consistent
303 89 : prefactor=1.0_dp, cutoff=0.0_dp)
304 :
305 : CALL collocate_pgf_product(ni, 1/(2*alpha**2), 0, 0, 0.0_dp, 0, ra, &
306 : (/0.0_dp, 0.0_dp, 0.0_dp/), 1.0_dp, pab, 0, 0, rs_rho, &
307 : ga_gb_function=GRID_FUNC_AB, radius=radius, &
308 143 : use_subpatch=.TRUE., subpatch_pattern=subpatch_pattern)
309 :
310 : END DO
311 :
312 110 : DEALLOCATE (pab)
313 :
314 : END DO
315 :
316 : END DO
317 :
318 36 : IF (ASSOCIATED(cores)) THEN
319 36 : DEALLOCATE (cores)
320 : END IF
321 :
322 36 : CALL transfer_rs2pw(rs_rho, rho_nlcc)
323 :
324 36 : CALL timestop(handle)
325 :
326 36 : END SUBROUTINE calculate_rho_nlcc
327 :
328 : ! **************************************************************************************************
329 : !> \brief computes the local pseudopotential (without erf term) on the grid
330 : !> \param vppl ...
331 : !> \param qs_env ...
332 : ! **************************************************************************************************
333 12 : SUBROUTINE calculate_ppl_grid(vppl, qs_env)
334 :
335 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: vppl
336 : TYPE(qs_environment_type), POINTER :: qs_env
337 :
338 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_ppl_grid'
339 :
340 : INTEGER :: atom_a, handle, iatom, ikind, ithread, &
341 : j, lppl, n, natom, ni, npme, nthread, &
342 : subpatch_pattern
343 12 : INTEGER, DIMENSION(:), POINTER :: atom_list, cores
344 : REAL(KIND=dp) :: alpha, eps_rho_rspace, radius
345 : REAL(KIND=dp), DIMENSION(3) :: ra
346 12 : REAL(KIND=dp), DIMENSION(:), POINTER :: cexp_ppl
347 12 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: pab
348 12 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
349 : TYPE(cell_type), POINTER :: cell
350 : TYPE(dft_control_type), POINTER :: dft_control
351 : TYPE(gth_potential_type), POINTER :: gth_potential
352 12 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
353 : TYPE(pw_env_type), POINTER :: pw_env
354 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
355 12 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
356 : TYPE(realspace_grid_type), POINTER :: rs_rho
357 :
358 12 : CALL timeset(routineN, handle)
359 :
360 12 : NULLIFY (cell, dft_control, pab, atomic_kind_set, qs_kind_set, particle_set, &
361 12 : atom_list, pw_env, rs_rho, auxbas_pw_pool, cores)
362 :
363 : CALL get_qs_env(qs_env=qs_env, &
364 : atomic_kind_set=atomic_kind_set, &
365 : qs_kind_set=qs_kind_set, &
366 : cell=cell, &
367 : dft_control=dft_control, &
368 : particle_set=particle_set, &
369 12 : pw_env=pw_env)
370 : CALL pw_env_get(pw_env, auxbas_rs_grid=rs_rho, &
371 12 : auxbas_pw_pool=auxbas_pw_pool)
372 : ! be careful in parallel nsmax is chosen with multigrid in mind!
373 12 : CALL rs_grid_zero(rs_rho)
374 :
375 12 : eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
376 :
377 28 : DO ikind = 1, SIZE(atomic_kind_set)
378 16 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom, atom_list=atom_list)
379 16 : CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential)
380 :
381 16 : IF (.NOT. ASSOCIATED(gth_potential)) CYCLE
382 16 : CALL get_potential(potential=gth_potential, alpha_ppl=alpha, nexp_ppl=lppl, cexp_ppl=cexp_ppl)
383 :
384 16 : IF (lppl <= 0) CYCLE
385 :
386 16 : ni = ncoset(2*lppl - 2)
387 48 : ALLOCATE (pab(ni, 1))
388 192 : pab = 0._dp
389 :
390 16 : nthread = 1
391 16 : ithread = 0
392 :
393 16 : CALL reallocate(cores, 1, natom)
394 16 : npme = 0
395 60 : cores = 0
396 :
397 : ! prepare core function
398 48 : DO j = 1, lppl
399 16 : SELECT CASE (j)
400 : CASE (1)
401 16 : pab(1, 1) = cexp_ppl(1)
402 : CASE (2)
403 16 : n = coset(2, 0, 0)
404 16 : pab(n, 1) = cexp_ppl(2)
405 16 : n = coset(0, 2, 0)
406 16 : pab(n, 1) = cexp_ppl(2)
407 16 : n = coset(0, 0, 2)
408 16 : pab(n, 1) = cexp_ppl(2)
409 : CASE (3)
410 0 : n = coset(4, 0, 0)
411 0 : pab(n, 1) = cexp_ppl(3)
412 0 : n = coset(0, 4, 0)
413 0 : pab(n, 1) = cexp_ppl(3)
414 0 : n = coset(0, 0, 4)
415 0 : pab(n, 1) = cexp_ppl(3)
416 0 : n = coset(2, 2, 0)
417 0 : pab(n, 1) = 2._dp*cexp_ppl(3)
418 0 : n = coset(2, 0, 2)
419 0 : pab(n, 1) = 2._dp*cexp_ppl(3)
420 0 : n = coset(0, 2, 2)
421 0 : pab(n, 1) = 2._dp*cexp_ppl(3)
422 : CASE (4)
423 0 : n = coset(6, 0, 0)
424 0 : pab(n, 1) = cexp_ppl(4)
425 0 : n = coset(0, 6, 0)
426 0 : pab(n, 1) = cexp_ppl(4)
427 0 : n = coset(0, 0, 6)
428 0 : pab(n, 1) = cexp_ppl(4)
429 0 : n = coset(4, 2, 0)
430 0 : pab(n, 1) = 3._dp*cexp_ppl(4)
431 0 : n = coset(4, 0, 2)
432 0 : pab(n, 1) = 3._dp*cexp_ppl(4)
433 0 : n = coset(2, 4, 0)
434 0 : pab(n, 1) = 3._dp*cexp_ppl(4)
435 0 : n = coset(2, 0, 4)
436 0 : pab(n, 1) = 3._dp*cexp_ppl(4)
437 0 : n = coset(0, 4, 2)
438 0 : pab(n, 1) = 3._dp*cexp_ppl(4)
439 0 : n = coset(0, 2, 4)
440 0 : pab(n, 1) = 3._dp*cexp_ppl(4)
441 0 : n = coset(2, 2, 2)
442 0 : pab(n, 1) = 6._dp*cexp_ppl(4)
443 : CASE DEFAULT
444 32 : CPABORT("")
445 : END SELECT
446 : END DO
447 :
448 60 : DO iatom = 1, natom
449 44 : atom_a = atom_list(iatom)
450 44 : ra(:) = pbc(particle_set(atom_a)%r, cell)
451 60 : IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
452 : ! replicated realspace grid, split the atoms up between procs
453 44 : IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
454 22 : npme = npme + 1
455 22 : cores(npme) = iatom
456 : END IF
457 : ELSE
458 0 : npme = npme + 1
459 0 : cores(npme) = iatom
460 : END IF
461 : END DO
462 :
463 16 : IF (npme .GT. 0) THEN
464 36 : DO j = 1, npme
465 :
466 22 : iatom = cores(j)
467 22 : atom_a = atom_list(iatom)
468 22 : ra(:) = pbc(particle_set(atom_a)%r, cell)
469 22 : subpatch_pattern = 0
470 22 : ni = 2*lppl - 2
471 :
472 : radius = exp_radius_very_extended(la_min=0, la_max=ni, &
473 : lb_min=0, lb_max=0, &
474 : ra=ra, rb=ra, rp=ra, &
475 : zetp=alpha, eps=eps_rho_rspace, &
476 : pab=pab, o1=0, o2=0, & ! without map_consistent
477 22 : prefactor=1.0_dp, cutoff=0.0_dp)
478 :
479 : CALL collocate_pgf_product(ni, alpha, 0, 0, 0.0_dp, 0, ra, &
480 : (/0.0_dp, 0.0_dp, 0.0_dp/), 1.0_dp, pab, 0, 0, rs_rho, &
481 : radius=radius, ga_gb_function=GRID_FUNC_AB, &
482 36 : use_subpatch=.TRUE., subpatch_pattern=subpatch_pattern)
483 :
484 : END DO
485 : END IF
486 :
487 60 : DEALLOCATE (pab)
488 :
489 : END DO
490 :
491 12 : IF (ASSOCIATED(cores)) THEN
492 12 : DEALLOCATE (cores)
493 : END IF
494 :
495 12 : CALL transfer_rs2pw(rs_rho, vppl)
496 :
497 12 : CALL timestop(handle)
498 :
499 12 : END SUBROUTINE calculate_ppl_grid
500 :
501 : ! **************************************************************************************************
502 : !> \brief Collocates the fitted lri density on a grid.
503 : !> \param lri_rho_g ...
504 : !> \param lri_rho_r ...
505 : !> \param qs_env ...
506 : !> \param lri_coef ...
507 : !> \param total_rho ...
508 : !> \param basis_type ...
509 : !> \param exact_1c_terms ...
510 : !> \param pmat replicated block diagonal density matrix (optional)
511 : !> \param atomlist list of atoms to be included (optional)
512 : !> \par History
513 : !> 04.2013
514 : !> \author Dorothea Golze
515 : ! **************************************************************************************************
516 908 : SUBROUTINE calculate_lri_rho_elec(lri_rho_g, lri_rho_r, qs_env, &
517 908 : lri_coef, total_rho, basis_type, exact_1c_terms, pmat, atomlist)
518 :
519 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: lri_rho_g
520 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: lri_rho_r
521 : TYPE(qs_environment_type), POINTER :: qs_env
522 : TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_coef
523 : REAL(KIND=dp), INTENT(OUT) :: total_rho
524 : CHARACTER(len=*), INTENT(IN) :: basis_type
525 : LOGICAL, INTENT(IN) :: exact_1c_terms
526 : TYPE(dbcsr_type), OPTIONAL :: pmat
527 : INTEGER, DIMENSION(:), OPTIONAL :: atomlist
528 :
529 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_lri_rho_elec'
530 :
531 : INTEGER :: atom_a, group_size, handle, iatom, igrid_level, ikind, ipgf, iset, jpgf, jset, &
532 : m1, maxco, maxsgf_set, my_pos, na1, natom, nb1, ncoa, ncob, nseta, offset, sgfa, sgfb
533 908 : INTEGER, DIMENSION(:), POINTER :: atom_list, la_max, la_min, npgfa, nsgfa
534 908 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
535 : LOGICAL :: found
536 908 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: map_it
537 908 : LOGICAL, ALLOCATABLE, DIMENSION(:, :) :: map_it2
538 : REAL(KIND=dp) :: eps_rho_rspace, radius, zetp
539 : REAL(KIND=dp), DIMENSION(3) :: ra
540 908 : REAL(KIND=dp), DIMENSION(:), POINTER :: aci
541 908 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: p_block, pab, sphi_a, work, zeta
542 908 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
543 : TYPE(cell_type), POINTER :: cell
544 : TYPE(dft_control_type), POINTER :: dft_control
545 : TYPE(gridlevel_info_type), POINTER :: gridlevel_info
546 : TYPE(gto_basis_set_type), POINTER :: lri_basis_set, orb_basis_set
547 908 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
548 : TYPE(pw_env_type), POINTER :: pw_env
549 908 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
550 908 : TYPE(pw_c1d_gs_type), ALLOCATABLE, DIMENSION(:) :: mgrid_gspace
551 908 : TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: mgrid_rspace
552 908 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
553 908 : TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_rho
554 : TYPE(realspace_grid_type), POINTER :: rs_grid
555 :
556 908 : NULLIFY (aci, atomic_kind_set, qs_kind_set, atom_list, cell, &
557 908 : dft_control, first_sgfa, gridlevel_info, la_max, &
558 908 : la_min, lri_basis_set, npgfa, nsgfa, &
559 908 : pab, particle_set, pw_env, pw_pools, rs_grid, rs_rho, sphi_a, &
560 908 : work, zeta)
561 :
562 908 : CALL timeset(routineN, handle)
563 :
564 908 : IF (exact_1c_terms) THEN
565 48 : CPASSERT(PRESENT(pmat))
566 : END IF
567 :
568 : CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, &
569 : atomic_kind_set=atomic_kind_set, &
570 : cell=cell, particle_set=particle_set, &
571 : pw_env=pw_env, &
572 908 : dft_control=dft_control)
573 :
574 908 : eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
575 908 : gridlevel_info => pw_env%gridlevel_info
576 :
577 : ! *** set up the pw multi-grids *** !
578 908 : CPASSERT(ASSOCIATED(pw_env))
579 908 : CALL pw_env_get(pw_env=pw_env, rs_grids=rs_rho, pw_pools=pw_pools)
580 :
581 908 : CALL pw_pools_create_pws(pw_pools, mgrid_rspace)
582 :
583 908 : CALL pw_pools_create_pws(pw_pools, mgrid_gspace)
584 :
585 : ! *** set up the rs multi-grids *** !
586 4492 : DO igrid_level = 1, gridlevel_info%ngrid_levels
587 4492 : CALL rs_grid_zero(rs_rho(igrid_level))
588 : END DO
589 :
590 : !take maxco from the LRI basis set!
591 : CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
592 908 : maxco=maxco, basis_type=basis_type)
593 :
594 2724 : ALLOCATE (pab(maxco, 1))
595 908 : offset = 0
596 908 : my_pos = mgrid_rspace(1)%pw_grid%para%group%mepos
597 908 : group_size = mgrid_rspace(1)%pw_grid%para%group%num_pe
598 :
599 2722 : DO ikind = 1, SIZE(atomic_kind_set)
600 :
601 1814 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom, atom_list=atom_list)
602 1814 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=lri_basis_set, basis_type=basis_type)
603 :
604 : !Take the lri basis set here!
605 : CALL get_gto_basis_set(gto_basis_set=lri_basis_set, lmax=la_max, &
606 : lmin=la_min, zet=zeta, nset=nseta, npgf=npgfa, &
607 1814 : sphi=sphi_a, first_sgf=first_sgfa, nsgf_set=nsgfa)
608 :
609 7962 : DO iatom = 1, natom
610 3426 : atom_a = atom_list(iatom)
611 3426 : IF (PRESENT(ATOMLIST)) THEN
612 500 : IF (atomlist(atom_a) == 0) CYCLE
613 : END IF
614 3226 : ra(:) = pbc(particle_set(atom_a)%r, cell)
615 3226 : aci => lri_coef(ikind)%acoef(iatom, :)
616 :
617 48336 : m1 = MAXVAL(npgfa(1:nseta))
618 9678 : ALLOCATE (map_it(m1))
619 48336 : DO iset = 1, nseta
620 : ! collocate this set locally?
621 95084 : map_it = .FALSE.
622 94892 : DO ipgf = 1, npgfa(iset)
623 49782 : igrid_level = gaussian_gridlevel(gridlevel_info, zeta(ipgf, iset))
624 49782 : rs_grid => rs_rho(igrid_level)
625 94892 : map_it(ipgf) = map_gaussian_here(rs_grid, cell%h_inv, ra, offset, group_size, my_pos)
626 : END DO
627 45110 : offset = offset + 1
628 :
629 73227 : IF (ANY(map_it(1:npgfa(iset)))) THEN
630 22555 : sgfa = first_sgfa(1, iset)
631 22555 : ncoa = npgfa(iset)*ncoset(la_max(iset))
632 22555 : m1 = sgfa + nsgfa(iset) - 1
633 67665 : ALLOCATE (work(nsgfa(iset), 1))
634 375011 : work(1:nsgfa(iset), 1) = aci(sgfa:m1)
635 662032 : pab = 0._dp
636 :
637 : CALL dgemm("N", "N", ncoa, 1, nsgfa(iset), 1.0_dp, lri_basis_set%sphi(1, sgfa), &
638 : SIZE(lri_basis_set%sphi, 1), work(1, 1), SIZE(work, 1), 0.0_dp, pab(1, 1), &
639 22555 : SIZE(pab, 1))
640 :
641 47446 : DO ipgf = 1, npgfa(iset)
642 24891 : na1 = (ipgf - 1)*ncoset(la_max(iset))
643 24891 : igrid_level = gaussian_gridlevel(gridlevel_info, zeta(ipgf, iset))
644 24891 : rs_grid => rs_rho(igrid_level)
645 47446 : IF (map_it(ipgf)) THEN
646 : radius = exp_radius_very_extended(la_min=la_min(iset), la_max=la_max(iset), &
647 : lb_min=0, lb_max=0, &
648 : ra=ra, rb=ra, rp=ra, &
649 : zetp=zeta(ipgf, iset), eps=eps_rho_rspace, &
650 24891 : prefactor=1.0_dp, cutoff=1.0_dp)
651 :
652 : CALL collocate_pgf_product(la_max=la_max(iset), &
653 : zeta=zeta(ipgf, iset), &
654 : la_min=la_min(iset), &
655 : lb_max=0, zetb=0.0_dp, lb_min=0, &
656 : ra=ra, rab=(/0.0_dp, 0.0_dp, 0.0_dp/), &
657 : scale=1._dp, &
658 : pab=pab, o1=na1, o2=0, &
659 : rsgrid=rs_grid, &
660 : radius=radius, &
661 24891 : ga_gb_function=GRID_FUNC_AB)
662 : END IF
663 : END DO
664 22555 : DEALLOCATE (work)
665 : END IF
666 : END DO
667 5240 : DEALLOCATE (map_it)
668 : END DO
669 : END DO
670 :
671 908 : DEALLOCATE (pab)
672 :
673 : ! process the one-center terms
674 908 : IF (exact_1c_terms) THEN
675 : ! find maximum numbers
676 48 : offset = 0
677 : CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
678 : maxco=maxco, &
679 : maxsgf_set=maxsgf_set, &
680 48 : basis_type="ORB")
681 336 : ALLOCATE (pab(maxco, maxco), work(maxco, maxsgf_set))
682 :
683 144 : DO ikind = 1, SIZE(atomic_kind_set)
684 96 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom, atom_list=atom_list)
685 96 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type="ORB")
686 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, lmax=la_max, &
687 : lmin=la_min, zet=zeta, nset=nseta, npgf=npgfa, &
688 96 : sphi=sphi_a, first_sgf=first_sgfa, nsgf_set=nsgfa)
689 528 : DO iatom = 1, natom
690 288 : atom_a = atom_list(iatom)
691 288 : ra(:) = pbc(particle_set(atom_a)%r, cell)
692 288 : CALL dbcsr_get_block_p(matrix=pmat, row=atom_a, col=atom_a, BLOCK=p_block, found=found)
693 576 : m1 = MAXVAL(npgfa(1:nseta))
694 1152 : ALLOCATE (map_it2(m1, m1))
695 576 : DO iset = 1, nseta
696 864 : DO jset = 1, nseta
697 : ! processor mappint
698 16416 : map_it2 = .FALSE.
699 2304 : DO ipgf = 1, npgfa(iset)
700 16416 : DO jpgf = 1, npgfa(jset)
701 14112 : zetp = zeta(ipgf, iset) + zeta(jpgf, jset)
702 14112 : igrid_level = gaussian_gridlevel(gridlevel_info, zetp)
703 14112 : rs_grid => rs_rho(igrid_level)
704 16128 : map_it2(ipgf, jpgf) = map_gaussian_here(rs_grid, cell%h_inv, ra, offset, group_size, my_pos)
705 : END DO
706 : END DO
707 288 : offset = offset + 1
708 : !
709 8640 : IF (ANY(map_it2(1:npgfa(iset), 1:npgfa(jset)))) THEN
710 144 : ncoa = npgfa(iset)*ncoset(la_max(iset))
711 144 : sgfa = first_sgfa(1, iset)
712 144 : ncob = npgfa(jset)*ncoset(la_max(jset))
713 144 : sgfb = first_sgfa(1, jset)
714 : ! decontract density block
715 : CALL dgemm("N", "N", ncoa, nsgfa(jset), nsgfa(iset), &
716 : 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
717 : p_block(sgfa, sgfb), SIZE(p_block, 1), &
718 144 : 0.0_dp, work(1, 1), maxco)
719 : CALL dgemm("N", "T", ncoa, ncob, nsgfa(jset), &
720 : 1.0_dp, work(1, 1), maxco, &
721 : sphi_a(1, sgfb), SIZE(sphi_a, 1), &
722 144 : 0.0_dp, pab(1, 1), maxco)
723 1152 : DO ipgf = 1, npgfa(iset)
724 8208 : DO jpgf = 1, npgfa(jset)
725 7056 : zetp = zeta(ipgf, iset) + zeta(jpgf, jset)
726 7056 : igrid_level = gaussian_gridlevel(gridlevel_info, zetp)
727 7056 : rs_grid => rs_rho(igrid_level)
728 :
729 7056 : na1 = (ipgf - 1)*ncoset(la_max(iset))
730 7056 : nb1 = (jpgf - 1)*ncoset(la_max(jset))
731 :
732 8064 : IF (map_it2(ipgf, jpgf)) THEN
733 : radius = exp_radius_very_extended(la_min=la_min(iset), &
734 : la_max=la_max(iset), &
735 : lb_min=la_min(jset), &
736 : lb_max=la_max(jset), &
737 : ra=ra, rb=ra, rp=ra, &
738 : zetp=zetp, eps=eps_rho_rspace, &
739 7056 : prefactor=1.0_dp, cutoff=1.0_dp)
740 :
741 : CALL collocate_pgf_product( &
742 : la_max(iset), zeta(ipgf, iset), la_min(iset), &
743 : la_max(jset), zeta(jpgf, jset), la_min(jset), &
744 : ra, (/0.0_dp, 0.0_dp, 0.0_dp/), 1.0_dp, pab, na1, nb1, &
745 : rs_grid, &
746 7056 : radius=radius, ga_gb_function=GRID_FUNC_AB)
747 : END IF
748 : END DO
749 : END DO
750 : END IF
751 : END DO
752 : END DO
753 672 : DEALLOCATE (map_it2)
754 : !
755 : END DO
756 : END DO
757 96 : DEALLOCATE (pab, work)
758 : END IF
759 :
760 908 : CALL pw_zero(lri_rho_g)
761 908 : CALL pw_zero(lri_rho_r)
762 :
763 4492 : DO igrid_level = 1, gridlevel_info%ngrid_levels
764 3584 : CALL pw_zero(mgrid_rspace(igrid_level))
765 : CALL transfer_rs2pw(rs=rs_rho(igrid_level), &
766 4492 : pw=mgrid_rspace(igrid_level))
767 : END DO
768 :
769 4492 : DO igrid_level = 1, gridlevel_info%ngrid_levels
770 3584 : CALL pw_zero(mgrid_gspace(igrid_level))
771 : CALL pw_transfer(mgrid_rspace(igrid_level), &
772 3584 : mgrid_gspace(igrid_level))
773 4492 : CALL pw_axpy(mgrid_gspace(igrid_level), lri_rho_g)
774 : END DO
775 908 : CALL pw_transfer(lri_rho_g, lri_rho_r)
776 908 : total_rho = pw_integrate_function(lri_rho_r, isign=-1)
777 :
778 : ! *** give back the multi-grids *** !
779 908 : CALL pw_pools_give_back_pws(pw_pools, mgrid_gspace)
780 908 : CALL pw_pools_give_back_pws(pw_pools, mgrid_rspace)
781 :
782 908 : CALL timestop(handle)
783 :
784 4540 : END SUBROUTINE calculate_lri_rho_elec
785 :
786 : #:for kind in ["r3d_rs", "c1d_gs"]
787 : ! **************************************************************************************************
788 : !> \brief computes the density of the core charges on the grid
789 : !> \param rho_core ...
790 : !> \param total_rho ...
791 : !> \param qs_env ...
792 : !> \param calpha ...
793 : !> \param ccore ...
794 : !> \param only_nopaw ...
795 : ! **************************************************************************************************
796 9224 : SUBROUTINE calculate_rho_core_${kind}$ (rho_core, total_rho, qs_env, calpha, ccore, only_nopaw)
797 :
798 : TYPE(pw_${kind}$_type), INTENT(INOUT) :: rho_core
799 : REAL(KIND=dp), INTENT(OUT) :: total_rho
800 : TYPE(qs_environment_type), POINTER :: qs_env
801 : REAL(KIND=dp), DIMENSION(:), OPTIONAL :: calpha, ccore
802 : LOGICAL, INTENT(IN), OPTIONAL :: only_nopaw
803 :
804 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_rho_core'
805 :
806 : INTEGER :: atom_a, handle, iatom, ikind, ithread, &
807 : j, natom, npme, nthread, &
808 : subpatch_pattern
809 9224 : INTEGER, DIMENSION(:), POINTER :: atom_list, cores
810 : LOGICAL :: my_only_nopaw, paw_atom
811 : REAL(KIND=dp) :: alpha, eps_rho_rspace, radius
812 : REAL(KIND=dp), DIMENSION(3) :: ra
813 9224 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: pab
814 9224 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
815 : TYPE(cell_type), POINTER :: cell
816 : TYPE(dft_control_type), POINTER :: dft_control
817 9224 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
818 : TYPE(pw_env_type), POINTER :: pw_env
819 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
820 : TYPE(pw_r3d_rs_type) :: rhoc_r
821 9224 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
822 : TYPE(realspace_grid_type), POINTER :: rs_rho
823 :
824 9224 : CALL timeset(routineN, handle)
825 9224 : NULLIFY (cell, dft_control, pab, atomic_kind_set, qs_kind_set, particle_set, &
826 9224 : atom_list, pw_env, rs_rho, auxbas_pw_pool, cores)
827 9224 : ALLOCATE (pab(1, 1))
828 :
829 9224 : my_only_nopaw = .FALSE.
830 9224 : IF (PRESENT(only_nopaw)) my_only_nopaw = only_nopaw
831 9224 : IF (PRESENT(calpha)) THEN
832 2 : CPASSERT(PRESENT(ccore))
833 : END IF
834 :
835 : CALL get_qs_env(qs_env=qs_env, &
836 : atomic_kind_set=atomic_kind_set, &
837 : qs_kind_set=qs_kind_set, &
838 : cell=cell, &
839 : dft_control=dft_control, &
840 : particle_set=particle_set, &
841 9224 : pw_env=pw_env)
842 : CALL pw_env_get(pw_env, auxbas_rs_grid=rs_rho, &
843 9224 : auxbas_pw_pool=auxbas_pw_pool)
844 : ! be careful in parallel nsmax is chosen with multigrid in mind!
845 9224 : CALL rs_grid_zero(rs_rho)
846 :
847 9224 : eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
848 :
849 25659 : DO ikind = 1, SIZE(atomic_kind_set)
850 16435 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom, atom_list=atom_list)
851 16435 : IF (PRESENT(calpha)) THEN
852 4 : alpha = calpha(ikind)
853 4 : pab(1, 1) = ccore(ikind)
854 : ELSE
855 : CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom, &
856 16431 : alpha_core_charge=alpha, ccore_charge=pab(1, 1))
857 : END IF
858 :
859 16435 : IF (my_only_nopaw .AND. paw_atom) CYCLE
860 16279 : IF (alpha == 0.0_dp .OR. pab(1, 1) == 0.0_dp) CYCLE
861 :
862 16111 : nthread = 1
863 16111 : ithread = 0
864 :
865 16111 : CALL reallocate(cores, 1, natom)
866 16111 : npme = 0
867 52248 : cores = 0
868 :
869 52248 : DO iatom = 1, natom
870 52248 : IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
871 : ! replicated realspace grid, split the atoms up between procs
872 35310 : IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
873 17655 : npme = npme + 1
874 17655 : cores(npme) = iatom
875 : END IF
876 : ELSE
877 827 : npme = npme + 1
878 827 : cores(npme) = iatom
879 : END IF
880 : END DO
881 :
882 41770 : IF (npme .GT. 0) THEN
883 31278 : DO j = 1, npme
884 :
885 18482 : iatom = cores(j)
886 18482 : atom_a = atom_list(iatom)
887 18482 : ra(:) = pbc(particle_set(atom_a)%r, cell)
888 18482 : subpatch_pattern = 0
889 : radius = exp_radius_very_extended(la_min=0, la_max=0, &
890 : lb_min=0, lb_max=0, &
891 : ra=ra, rb=ra, rp=ra, &
892 : zetp=alpha, eps=eps_rho_rspace, &
893 : pab=pab, o1=0, o2=0, & ! without map_consistent
894 18482 : prefactor=-1.0_dp, cutoff=0.0_dp)
895 :
896 : CALL collocate_pgf_product(0, alpha, 0, 0, 0.0_dp, 0, ra, &
897 : (/0.0_dp, 0.0_dp, 0.0_dp/), -1.0_dp, pab, 0, 0, rs_rho, &
898 : radius=radius, ga_gb_function=GRID_FUNC_AB, &
899 31278 : use_subpatch=.TRUE., subpatch_pattern=subpatch_pattern)
900 :
901 : END DO
902 : END IF
903 :
904 : END DO
905 :
906 9224 : IF (ASSOCIATED(cores)) THEN
907 9216 : DEALLOCATE (cores)
908 : END IF
909 9224 : DEALLOCATE (pab)
910 :
911 9224 : CALL auxbas_pw_pool%create_pw(rhoc_r)
912 :
913 9224 : CALL transfer_rs2pw(rs_rho, rhoc_r)
914 :
915 9224 : total_rho = pw_integrate_function(rhoc_r, isign=-1)
916 :
917 9224 : CALL pw_transfer(rhoc_r, rho_core)
918 :
919 9224 : CALL auxbas_pw_pool%give_back_pw(rhoc_r)
920 :
921 9224 : CALL timestop(handle)
922 :
923 9224 : END SUBROUTINE calculate_rho_core_${kind}$
924 : #:endfor
925 :
926 : ! *****************************************************************************
927 : !> \brief Computes the derivative of the density of the core charges with
928 : !> respect to the nuclear coordinates on the grid.
929 : !> \param drho_core The resulting density derivative
930 : !> \param qs_env ...
931 : !> \param beta Derivative direction
932 : !> \param lambda Atom index
933 : !> \note SL November 2014, ED 2021
934 : ! **************************************************************************************************
935 216 : SUBROUTINE calculate_drho_core(drho_core, qs_env, beta, lambda)
936 :
937 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: drho_core
938 : TYPE(qs_environment_type), POINTER :: qs_env
939 : INTEGER, INTENT(IN) :: beta, lambda
940 :
941 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_drho_core'
942 :
943 : INTEGER :: atom_a, dabqadb_func, handle, iatom, &
944 : ikind, ithread, j, natom, npme, &
945 : nthread, subpatch_pattern
946 216 : INTEGER, DIMENSION(:), POINTER :: atom_list, cores
947 : REAL(KIND=dp) :: alpha, eps_rho_rspace, radius
948 : REAL(KIND=dp), DIMENSION(3) :: ra
949 216 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: pab
950 216 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
951 : TYPE(cell_type), POINTER :: cell
952 : TYPE(dft_control_type), POINTER :: dft_control
953 216 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
954 : TYPE(pw_env_type), POINTER :: pw_env
955 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
956 : TYPE(pw_r3d_rs_type) :: rhoc_r
957 216 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
958 : TYPE(realspace_grid_type), POINTER :: rs_rho
959 :
960 216 : CALL timeset(routineN, handle)
961 216 : NULLIFY (cell, dft_control, pab, atomic_kind_set, qs_kind_set, particle_set, &
962 216 : atom_list, pw_env, rs_rho, auxbas_pw_pool, cores)
963 216 : ALLOCATE (pab(1, 1))
964 :
965 : CALL get_qs_env(qs_env=qs_env, &
966 : atomic_kind_set=atomic_kind_set, &
967 : qs_kind_set=qs_kind_set, &
968 : cell=cell, &
969 : dft_control=dft_control, &
970 : particle_set=particle_set, &
971 216 : pw_env=pw_env)
972 : CALL pw_env_get(pw_env, auxbas_rs_grid=rs_rho, &
973 216 : auxbas_pw_pool=auxbas_pw_pool)
974 : ! be careful in parallel nsmax is chosen with multigrid in mind!
975 216 : CALL rs_grid_zero(rs_rho)
976 :
977 216 : eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
978 :
979 288 : SELECT CASE (beta)
980 : CASE (1)
981 72 : dabqadb_func = GRID_FUNC_CORE_X
982 : CASE (2)
983 72 : dabqadb_func = GRID_FUNC_CORE_Y
984 : CASE (3)
985 72 : dabqadb_func = GRID_FUNC_CORE_Z
986 : CASE DEFAULT
987 216 : CPABORT("invalid beta")
988 : END SELECT
989 648 : DO ikind = 1, SIZE(atomic_kind_set)
990 432 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom, atom_list=atom_list)
991 : CALL get_qs_kind(qs_kind_set(ikind), &
992 432 : alpha_core_charge=alpha, ccore_charge=pab(1, 1))
993 :
994 432 : IF (alpha == 0.0_dp .OR. pab(1, 1) == 0.0_dp) CYCLE
995 :
996 432 : nthread = 1
997 432 : ithread = 0
998 :
999 432 : CALL reallocate(cores, 1, natom)
1000 432 : npme = 0
1001 1080 : cores = 0
1002 :
1003 1080 : DO iatom = 1, natom
1004 1080 : IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
1005 : ! replicated realspace grid, split the atoms up between procs
1006 648 : IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
1007 324 : npme = npme + 1
1008 324 : cores(npme) = iatom
1009 : END IF
1010 : ELSE
1011 0 : npme = npme + 1
1012 0 : cores(npme) = iatom
1013 : END IF
1014 : END DO
1015 :
1016 1080 : IF (npme .GT. 0) THEN
1017 648 : DO j = 1, npme
1018 :
1019 324 : iatom = cores(j)
1020 324 : atom_a = atom_list(iatom)
1021 324 : IF (atom_a /= lambda) CYCLE
1022 108 : ra(:) = pbc(particle_set(atom_a)%r, cell)
1023 108 : subpatch_pattern = 0
1024 : radius = exp_radius_very_extended(la_min=0, la_max=0, &
1025 : lb_min=0, lb_max=0, &
1026 : ra=ra, rb=ra, rp=ra, &
1027 : zetp=alpha, eps=eps_rho_rspace, &
1028 : pab=pab, o1=0, o2=0, & ! without map_consistent
1029 108 : prefactor=-1.0_dp, cutoff=0.0_dp)
1030 :
1031 : CALL collocate_pgf_product(0, alpha, 0, 0, 0.0_dp, 0, ra, &
1032 : (/0.0_dp, 0.0_dp, 0.0_dp/), -1.0_dp, pab, 0, 0, rs_rho, &
1033 : radius=radius, ga_gb_function=dabqadb_func, &
1034 648 : use_subpatch=.TRUE., subpatch_pattern=subpatch_pattern)
1035 :
1036 : END DO
1037 : END IF
1038 :
1039 : END DO
1040 :
1041 216 : IF (ASSOCIATED(cores)) THEN
1042 216 : DEALLOCATE (cores)
1043 : END IF
1044 216 : DEALLOCATE (pab)
1045 :
1046 216 : CALL auxbas_pw_pool%create_pw(rhoc_r)
1047 :
1048 216 : CALL transfer_rs2pw(rs_rho, rhoc_r)
1049 :
1050 216 : CALL pw_transfer(rhoc_r, drho_core)
1051 :
1052 216 : CALL auxbas_pw_pool%give_back_pw(rhoc_r)
1053 :
1054 216 : CALL timestop(handle)
1055 :
1056 216 : END SUBROUTINE calculate_drho_core
1057 :
1058 : ! **************************************************************************************************
1059 : !> \brief collocate a single Gaussian on the grid
1060 : !> \param rho_gb charge density generated by a single gaussian
1061 : !> \param qs_env qs environment
1062 : !> \param iatom_in atom index
1063 : !> \par History
1064 : !> 12.2011 created
1065 : !> \author Dorothea Golze
1066 : ! **************************************************************************************************
1067 4 : SUBROUTINE calculate_rho_single_gaussian(rho_gb, qs_env, iatom_in)
1068 :
1069 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_gb
1070 : TYPE(qs_environment_type), POINTER :: qs_env
1071 : INTEGER, INTENT(IN) :: iatom_in
1072 :
1073 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_rho_single_gaussian'
1074 :
1075 : INTEGER :: atom_a, handle, iatom, npme, &
1076 : subpatch_pattern
1077 : REAL(KIND=dp) :: eps_rho_rspace, radius
1078 : REAL(KIND=dp), DIMENSION(3) :: ra
1079 4 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: pab
1080 : TYPE(cell_type), POINTER :: cell
1081 : TYPE(dft_control_type), POINTER :: dft_control
1082 : TYPE(pw_env_type), POINTER :: pw_env
1083 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1084 : TYPE(pw_r3d_rs_type) :: rhoc_r
1085 : TYPE(realspace_grid_type), POINTER :: rs_rho
1086 :
1087 4 : CALL timeset(routineN, handle)
1088 4 : NULLIFY (cell, dft_control, pab, pw_env, rs_rho, auxbas_pw_pool)
1089 :
1090 4 : ALLOCATE (pab(1, 1))
1091 :
1092 : CALL get_qs_env(qs_env=qs_env, &
1093 : cell=cell, &
1094 : dft_control=dft_control, &
1095 4 : pw_env=pw_env)
1096 : CALL pw_env_get(pw_env, auxbas_rs_grid=rs_rho, &
1097 4 : auxbas_pw_pool=auxbas_pw_pool)
1098 4 : CALL rs_grid_zero(rs_rho)
1099 :
1100 4 : eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
1101 4 : pab(1, 1) = 1.0_dp
1102 4 : iatom = iatom_in
1103 :
1104 4 : npme = 0
1105 :
1106 4 : IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
1107 4 : IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
1108 : npme = npme + 1
1109 : END IF
1110 : ELSE
1111 : npme = npme + 1
1112 : END IF
1113 :
1114 : IF (npme .GT. 0) THEN
1115 2 : atom_a = qs_env%qmmm_env_qm%image_charge_pot%image_mm_list(iatom)
1116 2 : ra(:) = pbc(qs_env%qmmm_env_qm%image_charge_pot%particles_all(atom_a)%r, cell)
1117 2 : subpatch_pattern = 0
1118 : radius = exp_radius_very_extended(la_min=0, la_max=0, &
1119 : lb_min=0, lb_max=0, &
1120 : ra=ra, rb=ra, rp=ra, &
1121 : zetp=qs_env%qmmm_env_qm%image_charge_pot%eta, &
1122 : eps=eps_rho_rspace, &
1123 : pab=pab, o1=0, o2=0, & ! without map_consistent
1124 2 : prefactor=1.0_dp, cutoff=0.0_dp)
1125 :
1126 : CALL collocate_pgf_product(0, qs_env%qmmm_env_qm%image_charge_pot%eta, &
1127 : 0, 0, 0.0_dp, 0, ra, (/0.0_dp, 0.0_dp, 0.0_dp/), 1.0_dp, pab, 0, 0, rs_rho, &
1128 : radius=radius, ga_gb_function=GRID_FUNC_AB, &
1129 2 : use_subpatch=.TRUE., subpatch_pattern=subpatch_pattern)
1130 : END IF
1131 :
1132 4 : DEALLOCATE (pab)
1133 :
1134 4 : CALL auxbas_pw_pool%create_pw(rhoc_r)
1135 :
1136 4 : CALL transfer_rs2pw(rs_rho, rhoc_r)
1137 :
1138 4 : CALL pw_transfer(rhoc_r, rho_gb)
1139 :
1140 4 : CALL auxbas_pw_pool%give_back_pw(rhoc_r)
1141 :
1142 4 : CALL timestop(handle)
1143 :
1144 4 : END SUBROUTINE calculate_rho_single_gaussian
1145 :
1146 : ! **************************************************************************************************
1147 : !> \brief computes the image charge density on the grid (including coeffcients)
1148 : !> \param rho_metal image charge density
1149 : !> \param coeff expansion coefficients of the image charge density, i.e.
1150 : !> rho_metal=sum_a c_a*g_a
1151 : !> \param total_rho_metal total induced image charge density
1152 : !> \param qs_env qs environment
1153 : !> \par History
1154 : !> 01.2012 created
1155 : !> \author Dorothea Golze
1156 : ! **************************************************************************************************
1157 90 : SUBROUTINE calculate_rho_metal(rho_metal, coeff, total_rho_metal, qs_env)
1158 :
1159 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_metal
1160 : REAL(KIND=dp), DIMENSION(:), POINTER :: coeff
1161 : REAL(KIND=dp), INTENT(OUT), OPTIONAL :: total_rho_metal
1162 : TYPE(qs_environment_type), POINTER :: qs_env
1163 :
1164 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_rho_metal'
1165 :
1166 : INTEGER :: atom_a, handle, iatom, j, natom, npme, &
1167 : subpatch_pattern
1168 90 : INTEGER, DIMENSION(:), POINTER :: cores
1169 : REAL(KIND=dp) :: eps_rho_rspace, radius
1170 : REAL(KIND=dp), DIMENSION(3) :: ra
1171 90 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: pab
1172 : TYPE(cell_type), POINTER :: cell
1173 : TYPE(dft_control_type), POINTER :: dft_control
1174 : TYPE(pw_env_type), POINTER :: pw_env
1175 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1176 : TYPE(pw_r3d_rs_type) :: rhoc_r
1177 : TYPE(realspace_grid_type), POINTER :: rs_rho
1178 :
1179 90 : CALL timeset(routineN, handle)
1180 :
1181 90 : NULLIFY (cell, dft_control, pab, pw_env, rs_rho, auxbas_pw_pool, cores)
1182 :
1183 90 : ALLOCATE (pab(1, 1))
1184 :
1185 : CALL get_qs_env(qs_env=qs_env, &
1186 : cell=cell, &
1187 : dft_control=dft_control, &
1188 90 : pw_env=pw_env)
1189 : CALL pw_env_get(pw_env, auxbas_rs_grid=rs_rho, &
1190 90 : auxbas_pw_pool=auxbas_pw_pool)
1191 90 : CALL rs_grid_zero(rs_rho)
1192 :
1193 90 : eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
1194 90 : pab(1, 1) = 1.0_dp
1195 :
1196 90 : natom = SIZE(qs_env%qmmm_env_qm%image_charge_pot%image_mm_list)
1197 :
1198 90 : CALL reallocate(cores, 1, natom)
1199 90 : npme = 0
1200 270 : cores = 0
1201 :
1202 270 : DO iatom = 1, natom
1203 270 : IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
1204 180 : IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
1205 90 : npme = npme + 1
1206 90 : cores(npme) = iatom
1207 : END IF
1208 : ELSE
1209 0 : npme = npme + 1
1210 0 : cores(npme) = iatom
1211 : END IF
1212 : END DO
1213 :
1214 90 : IF (npme .GT. 0) THEN
1215 180 : DO j = 1, npme
1216 90 : iatom = cores(j)
1217 90 : atom_a = qs_env%qmmm_env_qm%image_charge_pot%image_mm_list(iatom)
1218 90 : ra(:) = pbc(qs_env%qmmm_env_qm%image_charge_pot%particles_all(atom_a)%r, cell)
1219 90 : subpatch_pattern = 0
1220 : radius = exp_radius_very_extended(la_min=0, la_max=0, &
1221 : lb_min=0, lb_max=0, &
1222 : ra=ra, rb=ra, rp=ra, &
1223 : zetp=qs_env%qmmm_env_qm%image_charge_pot%eta, &
1224 : eps=eps_rho_rspace, &
1225 : pab=pab, o1=0, o2=0, & ! without map_consistent
1226 90 : prefactor=coeff(iatom), cutoff=0.0_dp)
1227 :
1228 : CALL collocate_pgf_product( &
1229 : 0, qs_env%qmmm_env_qm%image_charge_pot%eta, &
1230 : 0, 0, 0.0_dp, 0, ra, (/0.0_dp, 0.0_dp, 0.0_dp/), coeff(iatom), pab, 0, 0, rs_rho, &
1231 : radius=radius, ga_gb_function=GRID_FUNC_AB, &
1232 180 : use_subpatch=.TRUE., subpatch_pattern=subpatch_pattern)
1233 : END DO
1234 : END IF
1235 :
1236 90 : DEALLOCATE (pab, cores)
1237 :
1238 90 : CALL auxbas_pw_pool%create_pw(rhoc_r)
1239 :
1240 90 : CALL transfer_rs2pw(rs_rho, rhoc_r)
1241 :
1242 90 : IF (PRESENT(total_rho_metal)) &
1243 : !minus sign: account for the fact that rho_metal has opposite sign
1244 90 : total_rho_metal = pw_integrate_function(rhoc_r, isign=-1)
1245 :
1246 90 : CALL pw_transfer(rhoc_r, rho_metal)
1247 90 : CALL auxbas_pw_pool%give_back_pw(rhoc_r)
1248 :
1249 90 : CALL timestop(handle)
1250 :
1251 90 : END SUBROUTINE calculate_rho_metal
1252 :
1253 : ! **************************************************************************************************
1254 : !> \brief collocate a single Gaussian on the grid for periodic RESP fitting
1255 : !> \param rho_gb charge density generated by a single gaussian
1256 : !> \param qs_env qs environment
1257 : !> \param eta width of single Gaussian
1258 : !> \param iatom_in atom index
1259 : !> \par History
1260 : !> 06.2012 created
1261 : !> \author Dorothea Golze
1262 : ! **************************************************************************************************
1263 66 : SUBROUTINE calculate_rho_resp_single(rho_gb, qs_env, eta, iatom_in)
1264 :
1265 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_gb
1266 : TYPE(qs_environment_type), POINTER :: qs_env
1267 : REAL(KIND=dp), INTENT(IN) :: eta
1268 : INTEGER, INTENT(IN) :: iatom_in
1269 :
1270 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_rho_resp_single'
1271 :
1272 : INTEGER :: handle, iatom, npme, subpatch_pattern
1273 : REAL(KIND=dp) :: eps_rho_rspace, radius
1274 : REAL(KIND=dp), DIMENSION(3) :: ra
1275 66 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: pab
1276 : TYPE(cell_type), POINTER :: cell
1277 : TYPE(dft_control_type), POINTER :: dft_control
1278 66 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1279 : TYPE(pw_env_type), POINTER :: pw_env
1280 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1281 : TYPE(pw_r3d_rs_type) :: rhoc_r
1282 : TYPE(realspace_grid_type), POINTER :: rs_rho
1283 :
1284 66 : CALL timeset(routineN, handle)
1285 66 : NULLIFY (cell, dft_control, pab, pw_env, rs_rho, auxbas_pw_pool, &
1286 66 : particle_set)
1287 :
1288 66 : ALLOCATE (pab(1, 1))
1289 :
1290 : CALL get_qs_env(qs_env=qs_env, &
1291 : cell=cell, &
1292 : dft_control=dft_control, &
1293 : particle_set=particle_set, &
1294 66 : pw_env=pw_env)
1295 : CALL pw_env_get(pw_env, auxbas_rs_grid=rs_rho, &
1296 66 : auxbas_pw_pool=auxbas_pw_pool)
1297 66 : CALL rs_grid_zero(rs_rho)
1298 :
1299 66 : eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
1300 66 : pab(1, 1) = 1.0_dp
1301 66 : iatom = iatom_in
1302 :
1303 66 : npme = 0
1304 :
1305 66 : IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
1306 66 : IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
1307 : npme = npme + 1
1308 : END IF
1309 : ELSE
1310 : npme = npme + 1
1311 : END IF
1312 :
1313 : IF (npme .GT. 0) THEN
1314 33 : ra(:) = pbc(particle_set(iatom)%r, cell)
1315 33 : subpatch_pattern = 0
1316 : radius = exp_radius_very_extended(la_min=0, la_max=0, &
1317 : lb_min=0, lb_max=0, &
1318 : ra=ra, rb=ra, rp=ra, &
1319 : zetp=eta, eps=eps_rho_rspace, &
1320 : pab=pab, o1=0, o2=0, & ! without map_consistent
1321 33 : prefactor=1.0_dp, cutoff=0.0_dp)
1322 :
1323 : CALL collocate_pgf_product(0, eta, 0, 0, 0.0_dp, 0, ra, &
1324 : (/0.0_dp, 0.0_dp, 0.0_dp/), 1.0_dp, pab, 0, 0, rs_rho, &
1325 : radius=radius, ga_gb_function=GRID_FUNC_AB, &
1326 33 : use_subpatch=.TRUE., subpatch_pattern=subpatch_pattern)
1327 : END IF
1328 :
1329 66 : DEALLOCATE (pab)
1330 :
1331 66 : CALL auxbas_pw_pool%create_pw(rhoc_r)
1332 :
1333 66 : CALL transfer_rs2pw(rs_rho, rhoc_r)
1334 :
1335 66 : CALL pw_transfer(rhoc_r, rho_gb)
1336 :
1337 66 : CALL auxbas_pw_pool%give_back_pw(rhoc_r)
1338 :
1339 66 : CALL timestop(handle)
1340 :
1341 66 : END SUBROUTINE calculate_rho_resp_single
1342 :
1343 : #:for kind in ["r3d_rs", "c1d_gs"]
1344 : ! **************************************************************************************************
1345 : !> \brief computes the RESP charge density on a grid based on the RESP charges
1346 : !> \param rho_resp RESP charge density
1347 : !> \param coeff RESP charges, take care of normalization factor
1348 : !> (eta/pi)**1.5 later
1349 : !> \param natom number of atoms
1350 : !> \param eta width of single Gaussian
1351 : !> \param qs_env qs environment
1352 : !> \par History
1353 : !> 01.2012 created
1354 : !> \author Dorothea Golze
1355 : ! **************************************************************************************************
1356 24 : SUBROUTINE calculate_rho_resp_all_${kind}$ (rho_resp, coeff, natom, eta, qs_env)
1357 :
1358 : TYPE(pw_${kind}$_type), INTENT(INOUT) :: rho_resp
1359 : REAL(KIND=dp), DIMENSION(:), POINTER :: coeff
1360 : INTEGER, INTENT(IN) :: natom
1361 : REAL(KIND=dp), INTENT(IN) :: eta
1362 : TYPE(qs_environment_type), POINTER :: qs_env
1363 :
1364 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_rho_resp_all'
1365 :
1366 : INTEGER :: handle, iatom, j, npme, subpatch_pattern
1367 24 : INTEGER, DIMENSION(:), POINTER :: cores
1368 : REAL(KIND=dp) :: eps_rho_rspace, radius
1369 : REAL(KIND=dp), DIMENSION(3) :: ra
1370 24 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: pab
1371 : TYPE(cell_type), POINTER :: cell
1372 : TYPE(dft_control_type), POINTER :: dft_control
1373 24 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1374 : TYPE(pw_env_type), POINTER :: pw_env
1375 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1376 : TYPE(pw_r3d_rs_type) :: rhoc_r
1377 : TYPE(realspace_grid_type), POINTER :: rs_rho
1378 :
1379 24 : CALL timeset(routineN, handle)
1380 :
1381 24 : NULLIFY (cell, cores, dft_control, pab, pw_env, rs_rho, auxbas_pw_pool, &
1382 24 : particle_set)
1383 :
1384 24 : ALLOCATE (pab(1, 1))
1385 :
1386 : CALL get_qs_env(qs_env=qs_env, &
1387 : cell=cell, &
1388 : dft_control=dft_control, &
1389 : particle_set=particle_set, &
1390 24 : pw_env=pw_env)
1391 : CALL pw_env_get(pw_env, auxbas_rs_grid=rs_rho, &
1392 24 : auxbas_pw_pool=auxbas_pw_pool)
1393 24 : CALL rs_grid_zero(rs_rho)
1394 :
1395 24 : eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
1396 24 : pab(1, 1) = 1.0_dp
1397 :
1398 24 : CALL reallocate(cores, 1, natom)
1399 24 : npme = 0
1400 142 : cores = 0
1401 :
1402 142 : DO iatom = 1, natom
1403 142 : IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
1404 118 : IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
1405 59 : npme = npme + 1
1406 59 : cores(npme) = iatom
1407 : END IF
1408 : ELSE
1409 0 : npme = npme + 1
1410 0 : cores(npme) = iatom
1411 : END IF
1412 : END DO
1413 :
1414 24 : IF (npme .GT. 0) THEN
1415 83 : DO j = 1, npme
1416 59 : iatom = cores(j)
1417 59 : ra(:) = pbc(particle_set(iatom)%r, cell)
1418 59 : subpatch_pattern = 0
1419 : radius = exp_radius_very_extended(la_min=0, la_max=0, &
1420 : lb_min=0, lb_max=0, &
1421 : ra=ra, rb=ra, rp=ra, &
1422 : zetp=eta, eps=eps_rho_rspace, &
1423 : pab=pab, o1=0, o2=0, & ! without map_consistent
1424 59 : prefactor=coeff(iatom), cutoff=0.0_dp)
1425 :
1426 : CALL collocate_pgf_product( &
1427 : 0, eta, &
1428 : 0, 0, 0.0_dp, 0, ra, (/0.0_dp, 0.0_dp, 0.0_dp/), coeff(iatom), pab, 0, 0, rs_rho, &
1429 : radius=radius, ga_gb_function=GRID_FUNC_AB, &
1430 83 : use_subpatch=.TRUE., subpatch_pattern=subpatch_pattern)
1431 : END DO
1432 : END IF
1433 :
1434 24 : DEALLOCATE (pab, cores)
1435 :
1436 24 : CALL auxbas_pw_pool%create_pw(rhoc_r)
1437 :
1438 24 : CALL transfer_rs2pw(rs_rho, rhoc_r)
1439 :
1440 24 : CALL pw_transfer(rhoc_r, rho_resp)
1441 24 : CALL auxbas_pw_pool%give_back_pw(rhoc_r)
1442 :
1443 24 : CALL timestop(handle)
1444 :
1445 24 : END SUBROUTINE calculate_rho_resp_all_${kind}$
1446 : #:endfor
1447 :
1448 : ! **************************************************************************************************
1449 : !> \brief computes the density corresponding to a given density matrix on the grid
1450 : !> \param matrix_p ...
1451 : !> \param matrix_p_kp ...
1452 : !> \param rho ...
1453 : !> \param rho_gspace ...
1454 : !> \param total_rho ...
1455 : !> \param ks_env ...
1456 : !> \param soft_valid ...
1457 : !> \param compute_tau ...
1458 : !> \param compute_grad ...
1459 : !> \param basis_type ...
1460 : !> \param der_type ...
1461 : !> \param idir ...
1462 : !> \param task_list_external ...
1463 : !> \param pw_env_external ...
1464 : !> \par History
1465 : !> IAB (15-Feb-2010): Added OpenMP parallelisation to task loop
1466 : !> (c) The Numerical Algorithms Group (NAG) Ltd, 2010 on behalf of the HECToR project
1467 : !> Anything that is not the default ORB basis_type requires an external_task_list 12.2019, (A.Bussy)
1468 : !> Ole Schuett (2020): Migrated to C, see grid_api.F
1469 : !> \note
1470 : !> both rho and rho_gspace contain the new rho
1471 : !> (in real and g-space respectively)
1472 : ! **************************************************************************************************
1473 192759 : SUBROUTINE calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho, &
1474 : ks_env, soft_valid, compute_tau, compute_grad, &
1475 : basis_type, der_type, idir, task_list_external, pw_env_external)
1476 :
1477 : TYPE(dbcsr_type), OPTIONAL, TARGET :: matrix_p
1478 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
1479 : POINTER :: matrix_p_kp
1480 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: rho
1481 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_gspace
1482 : REAL(KIND=dp), INTENT(OUT), OPTIONAL :: total_rho
1483 : TYPE(qs_ks_env_type), POINTER :: ks_env
1484 : LOGICAL, INTENT(IN), OPTIONAL :: soft_valid, compute_tau, compute_grad
1485 : CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: basis_type
1486 : INTEGER, INTENT(IN), OPTIONAL :: der_type, idir
1487 : TYPE(task_list_type), OPTIONAL, POINTER :: task_list_external
1488 : TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env_external
1489 :
1490 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_rho_elec'
1491 :
1492 : CHARACTER(LEN=default_string_length) :: my_basis_type
1493 : INTEGER :: ga_gb_function, handle, ilevel, img, &
1494 : nimages, nlevels
1495 : LOGICAL :: any_distributed, my_compute_grad, &
1496 : my_compute_tau, my_soft_valid
1497 192759 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_images
1498 : TYPE(dft_control_type), POINTER :: dft_control
1499 : TYPE(mp_comm_type) :: group
1500 : TYPE(pw_env_type), POINTER :: pw_env
1501 192759 : TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_rho
1502 : TYPE(task_list_type), POINTER :: task_list
1503 :
1504 192759 : CALL timeset(routineN, handle)
1505 :
1506 192759 : NULLIFY (matrix_images, dft_control, pw_env, rs_rho, task_list)
1507 :
1508 : ! Figure out which function to collocate.
1509 192759 : my_compute_tau = .FALSE.
1510 192759 : IF (PRESENT(compute_tau)) my_compute_tau = compute_tau
1511 192759 : my_compute_grad = .FALSE.
1512 192759 : IF (PRESENT(compute_grad)) my_compute_grad = compute_grad
1513 192759 : IF (PRESENT(der_type)) THEN
1514 84 : SELECT CASE (der_type)
1515 : CASE (orb_s)
1516 36 : ga_gb_function = GRID_FUNC_AB
1517 : CASE (orb_px)
1518 0 : ga_gb_function = GRID_FUNC_DX
1519 : CASE (orb_py)
1520 0 : ga_gb_function = GRID_FUNC_DY
1521 : CASE (orb_pz)
1522 12 : ga_gb_function = GRID_FUNC_DZ
1523 : CASE (orb_dxy)
1524 0 : ga_gb_function = GRID_FUNC_DXDY
1525 : CASE (orb_dyz)
1526 0 : ga_gb_function = GRID_FUNC_DYDZ
1527 : CASE (orb_dzx)
1528 0 : ga_gb_function = GRID_FUNC_DZDX
1529 : CASE (orb_dx2)
1530 0 : ga_gb_function = GRID_FUNC_DXDX
1531 : CASE (orb_dy2)
1532 0 : ga_gb_function = GRID_FUNC_DYDY
1533 : CASE (orb_dz2)
1534 0 : ga_gb_function = GRID_FUNC_DZDZ
1535 : CASE DEFAULT
1536 48 : CPABORT("Unknown der_type")
1537 : END SELECT
1538 192711 : ELSE IF (my_compute_tau) THEN
1539 4306 : ga_gb_function = GRID_FUNC_DADB
1540 188405 : ELSE IF (my_compute_grad) THEN
1541 258 : CPASSERT(PRESENT(idir))
1542 344 : SELECT CASE (idir)
1543 : CASE (1)
1544 86 : ga_gb_function = GRID_FUNC_DABpADB_X
1545 : CASE (2)
1546 86 : ga_gb_function = GRID_FUNC_DABpADB_Y
1547 : CASE (3)
1548 86 : ga_gb_function = GRID_FUNC_DABpADB_Z
1549 : CASE DEFAULT
1550 258 : CPABORT("invalid idir")
1551 : END SELECT
1552 : ELSE
1553 188147 : ga_gb_function = GRID_FUNC_AB
1554 : END IF
1555 :
1556 : ! Figure out which basis_type to use.
1557 192759 : my_basis_type = "ORB" ! by default, the full density is calculated
1558 192759 : IF (PRESENT(basis_type)) my_basis_type = basis_type
1559 192759 : CPASSERT(my_basis_type == "ORB" .OR. PRESENT(task_list_external))
1560 :
1561 : ! Figure out which task_list to use.
1562 192759 : my_soft_valid = .FALSE.
1563 192759 : IF (PRESENT(soft_valid)) my_soft_valid = soft_valid
1564 192759 : IF (PRESENT(task_list_external)) THEN
1565 36446 : task_list => task_list_external
1566 156313 : ELSEIF (my_soft_valid) THEN
1567 23124 : CALL get_ks_env(ks_env, task_list_soft=task_list)
1568 : ELSE
1569 133189 : CALL get_ks_env(ks_env, task_list=task_list)
1570 : END IF
1571 192759 : CPASSERT(ASSOCIATED(task_list))
1572 :
1573 : ! Figure out which pw_env to use.
1574 192759 : IF (PRESENT(pw_env_external)) THEN
1575 20128 : pw_env => pw_env_external
1576 : ELSE
1577 172631 : CALL get_ks_env(ks_env, pw_env=pw_env)
1578 : END IF
1579 192759 : CPASSERT(ASSOCIATED(pw_env))
1580 :
1581 : ! Get grids.
1582 192759 : CALL pw_env_get(pw_env, rs_grids=rs_rho)
1583 192759 : nlevels = SIZE(rs_rho)
1584 192759 : group = rs_rho(1)%desc%group
1585 :
1586 : ! Check if any of the grids is distributed.
1587 192759 : any_distributed = .FALSE.
1588 955805 : DO ilevel = 1, nlevels
1589 1717943 : any_distributed = any_distributed .OR. rs_rho(ilevel)%desc%distributed
1590 : END DO
1591 :
1592 : ! Gather all matrix images in a single array.
1593 192759 : CALL get_ks_env(ks_env, dft_control=dft_control)
1594 192759 : nimages = dft_control%nimages
1595 890760 : ALLOCATE (matrix_images(nimages))
1596 192759 : IF (PRESENT(matrix_p_kp)) THEN
1597 163057 : CPASSERT(.NOT. PRESENT(matrix_p))
1598 445838 : DO img = 1, nimages
1599 445838 : matrix_images(img)%matrix => matrix_p_kp(img)%matrix
1600 : END DO
1601 : ELSE
1602 29702 : CPASSERT(PRESENT(matrix_p) .AND. nimages == 1)
1603 29702 : matrix_images(1)%matrix => matrix_p
1604 : END IF
1605 :
1606 : ! Distribute matrix blocks.
1607 192759 : IF (any_distributed) THEN
1608 230 : CALL rs_scatter_matrices(matrix_images, task_list%pab_buffer, task_list, group)
1609 : ELSE
1610 192529 : CALL rs_copy_to_buffer(matrix_images, task_list%pab_buffer, task_list)
1611 : END IF
1612 192759 : DEALLOCATE (matrix_images)
1613 :
1614 : ! Map all tasks onto the grids
1615 : CALL grid_collocate_task_list(task_list=task_list%grid_task_list, &
1616 : ga_gb_function=ga_gb_function, &
1617 : pab_blocks=task_list%pab_buffer, &
1618 192759 : rs_grids=rs_rho)
1619 :
1620 : ! Merge realspace multi-grids into single planewave grid.
1621 192759 : CALL density_rs2pw(pw_env, rs_rho, rho, rho_gspace)
1622 192759 : IF (PRESENT(total_rho)) total_rho = pw_integrate_function(rho, isign=-1)
1623 :
1624 192759 : CALL timestop(handle)
1625 :
1626 192759 : END SUBROUTINE calculate_rho_elec
1627 :
1628 : ! **************************************************************************************************
1629 : !> \brief computes the gradient of the density corresponding to a given
1630 : !> density matrix on the grid
1631 : !> \param matrix_p ...
1632 : !> \param matrix_p_kp ...
1633 : !> \param drho ...
1634 : !> \param drho_gspace ...
1635 : !> \param qs_env ...
1636 : !> \param soft_valid ...
1637 : !> \param basis_type ...
1638 : !> \note this is an alternative to calculate the gradient through FFTs
1639 : ! **************************************************************************************************
1640 0 : SUBROUTINE calculate_drho_elec(matrix_p, matrix_p_kp, drho, drho_gspace, qs_env, &
1641 : soft_valid, basis_type)
1642 :
1643 : TYPE(dbcsr_type), OPTIONAL, TARGET :: matrix_p
1644 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
1645 : POINTER :: matrix_p_kp
1646 : TYPE(pw_r3d_rs_type), DIMENSION(3), INTENT(INOUT) :: drho
1647 : TYPE(pw_c1d_gs_type), DIMENSION(3), INTENT(INOUT) :: drho_gspace
1648 : TYPE(qs_environment_type), POINTER :: qs_env
1649 : LOGICAL, INTENT(IN), OPTIONAL :: soft_valid
1650 : CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: basis_type
1651 :
1652 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_drho_elec'
1653 :
1654 : CHARACTER(LEN=default_string_length) :: my_basis_type
1655 : INTEGER :: bcol, brow, dabqadb_func, handle, iatom, iatom_old, idir, igrid_level, ikind, &
1656 : ikind_old, img, img_old, ipgf, iset, iset_old, itask, ithread, jatom, jatom_old, jkind, &
1657 : jkind_old, jpgf, jset, jset_old, maxco, maxsgf_set, na1, na2, natoms, nb1, nb2, ncoa, &
1658 : ncob, nimages, nseta, nsetb, ntasks, nthread, sgfa, sgfb
1659 0 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
1660 0 : npgfb, nsgfa, nsgfb
1661 0 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
1662 : LOGICAL :: atom_pair_changed, distributed_rs_grids, &
1663 : do_kp, found, my_soft, use_subpatch
1664 : REAL(KIND=dp) :: eps_rho_rspace, f, prefactor, radius, &
1665 : scale, zetp
1666 : REAL(KIND=dp), DIMENSION(3) :: ra, rab, rab_inv, rb, rp
1667 0 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: p_block, pab, sphi_a, sphi_b, work, &
1668 0 : zeta, zetb
1669 0 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: pabt, workt
1670 0 : TYPE(atom_pair_type), DIMENSION(:), POINTER :: atom_pair_recv, atom_pair_send
1671 : TYPE(cell_type), POINTER :: cell
1672 0 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: deltap
1673 : TYPE(dft_control_type), POINTER :: dft_control
1674 : TYPE(gridlevel_info_type), POINTER :: gridlevel_info
1675 : TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1676 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1677 0 : POINTER :: sab_orb
1678 0 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1679 : TYPE(pw_env_type), POINTER :: pw_env
1680 0 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1681 : TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
1682 0 : POINTER :: rs_descs
1683 0 : TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_rho
1684 : TYPE(task_list_type), POINTER :: task_list, task_list_soft
1685 0 : TYPE(task_type), DIMENSION(:), POINTER :: tasks
1686 :
1687 0 : CALL timeset(routineN, handle)
1688 :
1689 0 : CPASSERT(PRESENT(matrix_p) .OR. PRESENT(matrix_p_kp))
1690 0 : do_kp = PRESENT(matrix_p_kp)
1691 :
1692 0 : NULLIFY (cell, dft_control, orb_basis_set, deltap, qs_kind_set, &
1693 0 : sab_orb, particle_set, rs_rho, pw_env, rs_descs, la_max, la_min, &
1694 0 : lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, p_block, sphi_a, &
1695 0 : sphi_b, zeta, zetb, first_sgfa, first_sgfb, tasks, pabt, workt)
1696 :
1697 : ! by default, the full density is calculated
1698 0 : my_soft = .FALSE.
1699 0 : IF (PRESENT(soft_valid)) my_soft = soft_valid
1700 :
1701 0 : IF (PRESENT(basis_type)) THEN
1702 0 : my_basis_type = basis_type
1703 : ELSE
1704 0 : my_basis_type = "ORB"
1705 : END IF
1706 :
1707 : CALL get_qs_env(qs_env=qs_env, &
1708 : qs_kind_set=qs_kind_set, &
1709 : cell=cell, &
1710 : dft_control=dft_control, &
1711 : particle_set=particle_set, &
1712 : sab_orb=sab_orb, &
1713 0 : pw_env=pw_env)
1714 :
1715 0 : SELECT CASE (my_basis_type)
1716 : CASE ("ORB")
1717 : CALL get_qs_env(qs_env=qs_env, &
1718 : task_list=task_list, &
1719 0 : task_list_soft=task_list_soft)
1720 : CASE ("AUX_FIT")
1721 : CALL get_qs_env(qs_env=qs_env, &
1722 0 : task_list_soft=task_list_soft)
1723 0 : CALL get_admm_env(qs_env%admm_env, task_list_aux_fit=task_list)
1724 : END SELECT
1725 :
1726 : ! *** assign from pw_env
1727 0 : gridlevel_info => pw_env%gridlevel_info
1728 :
1729 : ! *** Allocate work storage ***
1730 0 : nthread = 1
1731 : CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
1732 : maxco=maxco, &
1733 : maxsgf_set=maxsgf_set, &
1734 0 : basis_type=my_basis_type)
1735 0 : CALL reallocate(pabt, 1, maxco, 1, maxco, 0, nthread - 1)
1736 0 : CALL reallocate(workt, 1, maxco, 1, maxsgf_set, 0, nthread - 1)
1737 :
1738 : ! find maximum numbers
1739 0 : nimages = dft_control%nimages
1740 0 : CPASSERT(nimages == 1 .OR. do_kp)
1741 :
1742 0 : natoms = SIZE(particle_set)
1743 :
1744 : ! get the task lists
1745 0 : IF (my_soft) task_list => task_list_soft
1746 0 : CPASSERT(ASSOCIATED(task_list))
1747 0 : tasks => task_list%tasks
1748 0 : atom_pair_send => task_list%atom_pair_send
1749 0 : atom_pair_recv => task_list%atom_pair_recv
1750 0 : ntasks = task_list%ntasks
1751 :
1752 : ! *** set up the rs multi-grids
1753 0 : CPASSERT(ASSOCIATED(pw_env))
1754 0 : CALL pw_env_get(pw_env, rs_descs=rs_descs, rs_grids=rs_rho)
1755 0 : DO igrid_level = 1, gridlevel_info%ngrid_levels
1756 0 : distributed_rs_grids = rs_rho(igrid_level)%desc%distributed
1757 : END DO
1758 :
1759 0 : eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
1760 :
1761 : ! *** Initialize working density matrix ***
1762 : ! distributed rs grids require a matrix that will be changed
1763 : ! whereas this is not the case for replicated grids
1764 0 : ALLOCATE (deltap(nimages))
1765 0 : IF (distributed_rs_grids) THEN
1766 0 : DO img = 1, nimages
1767 : END DO
1768 : ! this matrix has no strict sparsity pattern in parallel
1769 : ! deltap%sparsity_id=-1
1770 0 : IF (do_kp) THEN
1771 0 : DO img = 1, nimages
1772 : CALL dbcsr_copy(deltap(img)%matrix, matrix_p_kp(img)%matrix, &
1773 0 : name="DeltaP")
1774 : END DO
1775 : ELSE
1776 0 : CALL dbcsr_copy(deltap(1)%matrix, matrix_p, name="DeltaP")
1777 : END IF
1778 : ELSE
1779 0 : IF (do_kp) THEN
1780 0 : DO img = 1, nimages
1781 0 : deltap(img)%matrix => matrix_p_kp(img)%matrix
1782 : END DO
1783 : ELSE
1784 0 : deltap(1)%matrix => matrix_p
1785 : END IF
1786 : END IF
1787 :
1788 : ! distribute the matrix
1789 0 : IF (distributed_rs_grids) THEN
1790 : CALL rs_distribute_matrix(rs_descs=rs_descs, pmats=deltap, &
1791 : atom_pair_send=atom_pair_send, atom_pair_recv=atom_pair_recv, &
1792 0 : nimages=nimages, scatter=.TRUE.)
1793 : END IF
1794 :
1795 : ! map all tasks on the grids
1796 :
1797 0 : ithread = 0
1798 0 : pab => pabt(:, :, ithread)
1799 0 : work => workt(:, :, ithread)
1800 :
1801 0 : loop_xyz: DO idir = 1, 3
1802 :
1803 0 : DO igrid_level = 1, gridlevel_info%ngrid_levels
1804 0 : CALL rs_grid_zero(rs_rho(igrid_level))
1805 : END DO
1806 :
1807 : iatom_old = -1; jatom_old = -1; iset_old = -1; jset_old = -1
1808 : ikind_old = -1; jkind_old = -1; img_old = -1
1809 0 : loop_tasks: DO itask = 1, ntasks
1810 :
1811 : !decode the atom pair and basis info
1812 0 : igrid_level = tasks(itask)%grid_level
1813 0 : img = tasks(itask)%image
1814 0 : iatom = tasks(itask)%iatom
1815 0 : jatom = tasks(itask)%jatom
1816 0 : iset = tasks(itask)%iset
1817 0 : jset = tasks(itask)%jset
1818 0 : ipgf = tasks(itask)%ipgf
1819 0 : jpgf = tasks(itask)%jpgf
1820 :
1821 0 : ikind = particle_set(iatom)%atomic_kind%kind_number
1822 0 : jkind = particle_set(jatom)%atomic_kind%kind_number
1823 :
1824 0 : IF (iatom .NE. iatom_old .OR. jatom .NE. jatom_old .OR. img .NE. img_old) THEN
1825 :
1826 0 : IF (iatom .NE. iatom_old) ra(:) = pbc(particle_set(iatom)%r, cell)
1827 :
1828 0 : IF (iatom <= jatom) THEN
1829 0 : brow = iatom
1830 0 : bcol = jatom
1831 : ELSE
1832 0 : brow = jatom
1833 0 : bcol = iatom
1834 : END IF
1835 :
1836 0 : IF (ikind .NE. ikind_old) THEN
1837 0 : IF (my_soft) THEN
1838 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, &
1839 0 : basis_type="ORB_SOFT")
1840 : ELSE
1841 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, &
1842 0 : basis_type=my_basis_type)
1843 : END IF
1844 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1845 : first_sgf=first_sgfa, &
1846 : lmax=la_max, &
1847 : lmin=la_min, &
1848 : npgf=npgfa, &
1849 : nset=nseta, &
1850 : nsgf_set=nsgfa, &
1851 : sphi=sphi_a, &
1852 0 : zet=zeta)
1853 : END IF
1854 :
1855 0 : IF (jkind .NE. jkind_old) THEN
1856 0 : IF (my_soft) THEN
1857 : CALL get_qs_kind(qs_kind_set(jkind), basis_set=orb_basis_set, &
1858 0 : basis_type="ORB_SOFT")
1859 : ELSE
1860 : CALL get_qs_kind(qs_kind_set(jkind), basis_set=orb_basis_set, &
1861 0 : basis_type=my_basis_type)
1862 : END IF
1863 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1864 : first_sgf=first_sgfb, &
1865 : lmax=lb_max, &
1866 : lmin=lb_min, &
1867 : npgf=npgfb, &
1868 : nset=nsetb, &
1869 : nsgf_set=nsgfb, &
1870 : sphi=sphi_b, &
1871 0 : zet=zetb)
1872 : END IF
1873 :
1874 : CALL dbcsr_get_block_p(matrix=deltap(img)%matrix, &
1875 0 : row=brow, col=bcol, BLOCK=p_block, found=found)
1876 0 : CPASSERT(found)
1877 :
1878 : iatom_old = iatom
1879 : jatom_old = jatom
1880 : ikind_old = ikind
1881 : jkind_old = jkind
1882 : img_old = img
1883 : atom_pair_changed = .TRUE.
1884 :
1885 : ELSE
1886 :
1887 : atom_pair_changed = .FALSE.
1888 :
1889 : END IF
1890 :
1891 0 : IF (atom_pair_changed .OR. iset_old .NE. iset .OR. jset_old .NE. jset) THEN
1892 :
1893 0 : ncoa = npgfa(iset)*ncoset(la_max(iset))
1894 0 : sgfa = first_sgfa(1, iset)
1895 0 : ncob = npgfb(jset)*ncoset(lb_max(jset))
1896 0 : sgfb = first_sgfb(1, jset)
1897 :
1898 0 : IF (iatom <= jatom) THEN
1899 : CALL dgemm("N", "N", ncoa, nsgfb(jset), nsgfa(iset), &
1900 : 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
1901 : p_block(sgfa, sgfb), SIZE(p_block, 1), &
1902 0 : 0.0_dp, work(1, 1), maxco)
1903 : CALL dgemm("N", "T", ncoa, ncob, nsgfb(jset), &
1904 : 1.0_dp, work(1, 1), maxco, &
1905 : sphi_b(1, sgfb), SIZE(sphi_b, 1), &
1906 0 : 0.0_dp, pab(1, 1), maxco)
1907 : ELSE
1908 : CALL dgemm("N", "N", ncob, nsgfa(iset), nsgfb(jset), &
1909 : 1.0_dp, sphi_b(1, sgfb), SIZE(sphi_b, 1), &
1910 : p_block(sgfb, sgfa), SIZE(p_block, 1), &
1911 0 : 0.0_dp, work(1, 1), maxco)
1912 : CALL dgemm("N", "T", ncob, ncoa, nsgfa(iset), &
1913 : 1.0_dp, work(1, 1), maxco, &
1914 : sphi_a(1, sgfa), SIZE(sphi_a, 1), &
1915 0 : 0.0_dp, pab(1, 1), maxco)
1916 : END IF
1917 :
1918 : iset_old = iset
1919 : jset_old = jset
1920 :
1921 : END IF
1922 :
1923 0 : rab(:) = tasks(itask)%rab
1924 0 : rb(:) = ra(:) + rab(:)
1925 0 : zetp = zeta(ipgf, iset) + zetb(jpgf, jset)
1926 :
1927 0 : f = zetb(jpgf, jset)/zetp
1928 0 : rp(:) = ra(:) + f*rab(:)
1929 0 : prefactor = EXP(-zeta(ipgf, iset)*f*DOT_PRODUCT(rab, rab))
1930 : radius = exp_radius_very_extended(la_min=la_min(iset), la_max=la_max(iset), &
1931 : lb_min=lb_min(jset), lb_max=lb_max(jset), &
1932 : ra=ra, rb=rb, rp=rp, &
1933 : zetp=zeta(ipgf, iset), eps=eps_rho_rspace, &
1934 0 : prefactor=prefactor, cutoff=1.0_dp)
1935 :
1936 0 : na1 = (ipgf - 1)*ncoset(la_max(iset)) + 1
1937 0 : na2 = ipgf*ncoset(la_max(iset))
1938 0 : nb1 = (jpgf - 1)*ncoset(lb_max(jset)) + 1
1939 0 : nb2 = jpgf*ncoset(lb_max(jset))
1940 :
1941 : ! takes the density matrix symmetry in account, i.e. off-diagonal blocks need to be mapped 'twice'
1942 0 : IF (iatom == jatom .AND. img == 1) THEN
1943 0 : scale = 1.0_dp
1944 : ELSE
1945 0 : scale = 2.0_dp
1946 : END IF
1947 :
1948 : ! check whether we need to use fawzi's generalised collocation scheme
1949 0 : IF (rs_rho(igrid_level)%desc%distributed) THEN
1950 : !tasks(4,:) is 0 for replicated, 1 for distributed 2 for exceptional distributed tasks
1951 0 : IF (tasks(itask)%dist_type .EQ. 2) THEN
1952 0 : use_subpatch = .TRUE.
1953 : ELSE
1954 0 : use_subpatch = .FALSE.
1955 : END IF
1956 : ELSE
1957 0 : use_subpatch = .FALSE.
1958 : END IF
1959 :
1960 0 : SELECT CASE (idir)
1961 : CASE (1)
1962 0 : dabqadb_func = GRID_FUNC_DABpADB_X
1963 : CASE (2)
1964 0 : dabqadb_func = GRID_FUNC_DABpADB_Y
1965 : CASE (3)
1966 0 : dabqadb_func = GRID_FUNC_DABpADB_Z
1967 : CASE DEFAULT
1968 0 : CPABORT("invalid idir")
1969 : END SELECT
1970 :
1971 0 : IF (iatom <= jatom) THEN
1972 : CALL collocate_pgf_product( &
1973 : la_max(iset), zeta(ipgf, iset), la_min(iset), &
1974 : lb_max(jset), zetb(jpgf, jset), lb_min(jset), &
1975 : ra, rab, scale, pab, na1 - 1, nb1 - 1, &
1976 : rs_rho(igrid_level), &
1977 : radius=radius, ga_gb_function=dabqadb_func, &
1978 0 : use_subpatch=use_subpatch, subpatch_pattern=tasks(itask)%subpatch_pattern)
1979 : ELSE
1980 0 : rab_inv = -rab
1981 : CALL collocate_pgf_product( &
1982 : lb_max(jset), zetb(jpgf, jset), lb_min(jset), &
1983 : la_max(iset), zeta(ipgf, iset), la_min(iset), &
1984 : rb, rab_inv, scale, pab, nb1 - 1, na1 - 1, &
1985 : rs_rho(igrid_level), &
1986 : radius=radius, ga_gb_function=dabqadb_func, &
1987 0 : use_subpatch=use_subpatch, subpatch_pattern=tasks(itask)%subpatch_pattern)
1988 : END IF
1989 :
1990 : END DO loop_tasks
1991 :
1992 0 : CALL density_rs2pw(pw_env, rs_rho, drho(idir), drho_gspace(idir))
1993 :
1994 : END DO loop_xyz
1995 :
1996 : ! *** Release work storage ***
1997 0 : IF (distributed_rs_grids) THEN
1998 0 : CALL dbcsr_deallocate_matrix_set(deltap)
1999 : ELSE
2000 0 : DO img = 1, nimages
2001 0 : NULLIFY (deltap(img)%matrix)
2002 : END DO
2003 0 : DEALLOCATE (deltap)
2004 : END IF
2005 :
2006 0 : DEALLOCATE (pabt, workt)
2007 :
2008 0 : CALL timestop(handle)
2009 :
2010 0 : END SUBROUTINE calculate_drho_elec
2011 :
2012 : ! **************************************************************************************************
2013 : !> \brief Computes the gradient wrt. nuclear coordinates of a density on the grid
2014 : !> The density is given in terms of the density matrix_p
2015 : !> \param matrix_p Density matrix
2016 : !> \param matrix_p_kp ...
2017 : !> \param drho Density gradient on the grid
2018 : !> \param drho_gspace Density gradient on the reciprocal grid
2019 : !> \param qs_env ...
2020 : !> \param soft_valid ...
2021 : !> \param basis_type ...
2022 : !> \param beta Derivative direction
2023 : !> \param lambda Atom index
2024 : !> \note SL, ED 2021
2025 : !> Adapted from calculate_drho_elec
2026 : ! **************************************************************************************************
2027 252 : SUBROUTINE calculate_drho_elec_dR(matrix_p, matrix_p_kp, drho, drho_gspace, qs_env, &
2028 : soft_valid, basis_type, beta, lambda)
2029 :
2030 : TYPE(dbcsr_type), OPTIONAL, TARGET :: matrix_p
2031 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
2032 : POINTER :: matrix_p_kp
2033 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: drho
2034 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: drho_gspace
2035 : TYPE(qs_environment_type), POINTER :: qs_env
2036 : LOGICAL, INTENT(IN), OPTIONAL :: soft_valid
2037 : CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: basis_type
2038 : INTEGER, INTENT(IN) :: beta, lambda
2039 :
2040 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_drho_elec_dR'
2041 :
2042 : CHARACTER(LEN=default_string_length) :: my_basis_type
2043 : INTEGER :: bcol, brow, dabqadb_func, handle, iatom, iatom_old, igrid_level, ikind, &
2044 : ikind_old, img, img_old, ipgf, iset, iset_old, itask, ithread, jatom, jatom_old, jkind, &
2045 : jkind_old, jpgf, jset, jset_old, maxco, maxsgf_set, na1, na2, natoms, nb1, nb2, ncoa, &
2046 : ncob, nimages, nseta, nsetb, ntasks, nthread, sgfa, sgfb
2047 252 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
2048 252 : npgfb, nsgfa, nsgfb
2049 252 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
2050 : LOGICAL :: atom_pair_changed, distributed_rs_grids, &
2051 : do_kp, found, my_soft, use_subpatch
2052 : REAL(KIND=dp) :: eps_rho_rspace, f, prefactor, radius, &
2053 : scale, zetp
2054 : REAL(KIND=dp), DIMENSION(3) :: ra, rab, rab_inv, rb, rp
2055 252 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: p_block, pab, sphi_a, sphi_b, work, &
2056 252 : zeta, zetb
2057 252 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: pabt, workt
2058 252 : TYPE(atom_pair_type), DIMENSION(:), POINTER :: atom_pair_recv, atom_pair_send
2059 : TYPE(cell_type), POINTER :: cell
2060 252 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: deltap
2061 : TYPE(dft_control_type), POINTER :: dft_control
2062 : TYPE(gridlevel_info_type), POINTER :: gridlevel_info
2063 : TYPE(gto_basis_set_type), POINTER :: orb_basis_set
2064 252 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2065 : TYPE(pw_env_type), POINTER :: pw_env
2066 252 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2067 : TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
2068 252 : POINTER :: rs_descs
2069 252 : TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_rho
2070 : TYPE(task_list_type), POINTER :: task_list, task_list_soft
2071 252 : TYPE(task_type), DIMENSION(:), POINTER :: tasks
2072 :
2073 252 : CALL timeset(routineN, handle)
2074 :
2075 252 : CPASSERT(PRESENT(matrix_p) .OR. PRESENT(matrix_p_kp))
2076 252 : do_kp = PRESENT(matrix_p_kp)
2077 :
2078 252 : NULLIFY (cell, dft_control, orb_basis_set, deltap, qs_kind_set, &
2079 252 : particle_set, rs_rho, pw_env, rs_descs, la_max, la_min, lb_max, &
2080 252 : lb_min, npgfa, npgfb, nsgfa, nsgfb, p_block, sphi_a, sphi_b, &
2081 252 : zeta, zetb, first_sgfa, first_sgfb, tasks, pabt, workt)
2082 :
2083 : ! by default, the full density is calculated
2084 252 : my_soft = .FALSE.
2085 252 : IF (PRESENT(soft_valid)) my_soft = soft_valid
2086 :
2087 252 : IF (PRESENT(basis_type)) THEN
2088 0 : my_basis_type = basis_type
2089 : ELSE
2090 252 : my_basis_type = "ORB"
2091 : END IF
2092 :
2093 : CALL get_qs_env(qs_env=qs_env, &
2094 : qs_kind_set=qs_kind_set, &
2095 : cell=cell, &
2096 : dft_control=dft_control, &
2097 : particle_set=particle_set, &
2098 252 : pw_env=pw_env)
2099 :
2100 252 : SELECT CASE (my_basis_type)
2101 : CASE ("ORB")
2102 : CALL get_qs_env(qs_env=qs_env, &
2103 : task_list=task_list, &
2104 252 : task_list_soft=task_list_soft)
2105 : CASE ("AUX_FIT")
2106 : CALL get_qs_env(qs_env=qs_env, &
2107 0 : task_list_soft=task_list_soft)
2108 252 : CALL get_admm_env(qs_env%admm_env, task_list_aux_fit=task_list)
2109 : END SELECT
2110 :
2111 : ! *** assign from pw_env
2112 252 : gridlevel_info => pw_env%gridlevel_info
2113 :
2114 : ! *** Allocate work storage ***
2115 252 : nthread = 1
2116 : CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
2117 : maxco=maxco, &
2118 : maxsgf_set=maxsgf_set, &
2119 252 : basis_type=my_basis_type)
2120 252 : CALL reallocate(pabt, 1, maxco, 1, maxco, 0, nthread - 1)
2121 252 : CALL reallocate(workt, 1, maxco, 1, maxsgf_set, 0, nthread - 1)
2122 :
2123 : ! find maximum numbers
2124 252 : nimages = dft_control%nimages
2125 252 : CPASSERT(nimages == 1 .OR. do_kp)
2126 :
2127 252 : natoms = SIZE(particle_set)
2128 :
2129 : ! get the task lists
2130 252 : IF (my_soft) task_list => task_list_soft
2131 252 : CPASSERT(ASSOCIATED(task_list))
2132 252 : tasks => task_list%tasks
2133 252 : atom_pair_send => task_list%atom_pair_send
2134 252 : atom_pair_recv => task_list%atom_pair_recv
2135 252 : ntasks = task_list%ntasks
2136 :
2137 : ! *** set up the rs multi-grids
2138 252 : CPASSERT(ASSOCIATED(pw_env))
2139 252 : CALL pw_env_get(pw_env, rs_descs=rs_descs, rs_grids=rs_rho)
2140 774 : DO igrid_level = 1, gridlevel_info%ngrid_levels
2141 774 : distributed_rs_grids = rs_rho(igrid_level)%desc%distributed
2142 : END DO
2143 :
2144 252 : eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
2145 :
2146 : ! *** Initialize working density matrix ***
2147 : ! distributed rs grids require a matrix that will be changed
2148 : ! whereas this is not the case for replicated grids
2149 1008 : ALLOCATE (deltap(nimages))
2150 252 : IF (distributed_rs_grids) THEN
2151 0 : DO img = 1, nimages
2152 : END DO
2153 : ! this matrix has no strict sparsity pattern in parallel
2154 : ! deltap%sparsity_id=-1
2155 0 : IF (do_kp) THEN
2156 0 : DO img = 1, nimages
2157 : CALL dbcsr_copy(deltap(img)%matrix, matrix_p_kp(img)%matrix, &
2158 0 : name="DeltaP")
2159 : END DO
2160 : ELSE
2161 0 : CALL dbcsr_copy(deltap(1)%matrix, matrix_p, name="DeltaP")
2162 : END IF
2163 : ELSE
2164 252 : IF (do_kp) THEN
2165 0 : DO img = 1, nimages
2166 0 : deltap(img)%matrix => matrix_p_kp(img)%matrix
2167 : END DO
2168 : ELSE
2169 252 : deltap(1)%matrix => matrix_p
2170 : END IF
2171 : END IF
2172 :
2173 : ! distribute the matrix
2174 252 : IF (distributed_rs_grids) THEN
2175 : CALL rs_distribute_matrix(rs_descs=rs_descs, pmats=deltap, &
2176 : atom_pair_send=atom_pair_send, atom_pair_recv=atom_pair_recv, &
2177 0 : nimages=nimages, scatter=.TRUE.)
2178 : END IF
2179 :
2180 : ! map all tasks on the grids
2181 :
2182 252 : ithread = 0
2183 252 : pab => pabt(:, :, ithread)
2184 252 : work => workt(:, :, ithread)
2185 :
2186 774 : DO igrid_level = 1, gridlevel_info%ngrid_levels
2187 774 : CALL rs_grid_zero(rs_rho(igrid_level))
2188 : END DO
2189 :
2190 : iatom_old = -1; jatom_old = -1; iset_old = -1; jset_old = -1
2191 : ikind_old = -1; jkind_old = -1; img_old = -1
2192 16506 : loop_tasks: DO itask = 1, ntasks
2193 :
2194 : !decode the atom pair and basis info
2195 16254 : igrid_level = tasks(itask)%grid_level
2196 16254 : img = tasks(itask)%image
2197 16254 : iatom = tasks(itask)%iatom
2198 16254 : jatom = tasks(itask)%jatom
2199 16254 : iset = tasks(itask)%iset
2200 16254 : jset = tasks(itask)%jset
2201 16254 : ipgf = tasks(itask)%ipgf
2202 16254 : jpgf = tasks(itask)%jpgf
2203 :
2204 16254 : ikind = particle_set(iatom)%atomic_kind%kind_number
2205 16254 : jkind = particle_set(jatom)%atomic_kind%kind_number
2206 :
2207 16254 : IF (iatom .NE. iatom_old .OR. jatom .NE. jatom_old .OR. img .NE. img_old) THEN
2208 :
2209 1296 : IF (iatom .NE. iatom_old) ra(:) = pbc(particle_set(iatom)%r, cell)
2210 :
2211 1296 : IF (iatom <= jatom) THEN
2212 864 : brow = iatom
2213 864 : bcol = jatom
2214 : ELSE
2215 432 : brow = jatom
2216 432 : bcol = iatom
2217 : END IF
2218 :
2219 1296 : IF (ikind .NE. ikind_old) THEN
2220 252 : IF (my_soft) THEN
2221 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, &
2222 0 : basis_type="ORB_SOFT")
2223 : ELSE
2224 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, &
2225 252 : basis_type=my_basis_type)
2226 : END IF
2227 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
2228 : first_sgf=first_sgfa, &
2229 : lmax=la_max, &
2230 : lmin=la_min, &
2231 : npgf=npgfa, &
2232 : nset=nseta, &
2233 : nsgf_set=nsgfa, &
2234 : sphi=sphi_a, &
2235 252 : zet=zeta)
2236 : END IF
2237 :
2238 1296 : IF (jkind .NE. jkind_old) THEN
2239 864 : IF (my_soft) THEN
2240 : CALL get_qs_kind(qs_kind_set(jkind), basis_set=orb_basis_set, &
2241 0 : basis_type="ORB_SOFT")
2242 : ELSE
2243 : CALL get_qs_kind(qs_kind_set(jkind), basis_set=orb_basis_set, &
2244 864 : basis_type=my_basis_type)
2245 : END IF
2246 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
2247 : first_sgf=first_sgfb, &
2248 : lmax=lb_max, &
2249 : lmin=lb_min, &
2250 : npgf=npgfb, &
2251 : nset=nsetb, &
2252 : nsgf_set=nsgfb, &
2253 : sphi=sphi_b, &
2254 864 : zet=zetb)
2255 : END IF
2256 :
2257 : CALL dbcsr_get_block_p(matrix=deltap(img)%matrix, &
2258 1296 : row=brow, col=bcol, BLOCK=p_block, found=found)
2259 1296 : CPASSERT(found)
2260 :
2261 : iatom_old = iatom
2262 : jatom_old = jatom
2263 : ikind_old = ikind
2264 : jkind_old = jkind
2265 : img_old = img
2266 : atom_pair_changed = .TRUE.
2267 :
2268 : ELSE
2269 :
2270 : atom_pair_changed = .FALSE.
2271 :
2272 : END IF
2273 :
2274 16254 : IF (atom_pair_changed .OR. iset_old .NE. iset .OR. jset_old .NE. jset) THEN
2275 :
2276 1296 : ncoa = npgfa(iset)*ncoset(la_max(iset))
2277 1296 : sgfa = first_sgfa(1, iset)
2278 1296 : ncob = npgfb(jset)*ncoset(lb_max(jset))
2279 1296 : sgfb = first_sgfb(1, jset)
2280 :
2281 1296 : IF (iatom <= jatom) THEN
2282 : CALL dgemm("N", "N", ncoa, nsgfb(jset), nsgfa(iset), &
2283 : 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
2284 : p_block(sgfa, sgfb), SIZE(p_block, 1), &
2285 864 : 0.0_dp, work(1, 1), maxco)
2286 : CALL dgemm("N", "T", ncoa, ncob, nsgfb(jset), &
2287 : 1.0_dp, work(1, 1), maxco, &
2288 : sphi_b(1, sgfb), SIZE(sphi_b, 1), &
2289 864 : 0.0_dp, pab(1, 1), maxco)
2290 : ELSE
2291 : CALL dgemm("N", "N", ncob, nsgfa(iset), nsgfb(jset), &
2292 : 1.0_dp, sphi_b(1, sgfb), SIZE(sphi_b, 1), &
2293 : p_block(sgfb, sgfa), SIZE(p_block, 1), &
2294 432 : 0.0_dp, work(1, 1), maxco)
2295 : CALL dgemm("N", "T", ncob, ncoa, nsgfa(iset), &
2296 : 1.0_dp, work(1, 1), maxco, &
2297 : sphi_a(1, sgfa), SIZE(sphi_a, 1), &
2298 432 : 0.0_dp, pab(1, 1), maxco)
2299 : END IF
2300 :
2301 : iset_old = iset
2302 : jset_old = jset
2303 :
2304 : END IF
2305 :
2306 65016 : rab(:) = tasks(itask)%rab
2307 65016 : rb(:) = ra(:) + rab(:)
2308 16254 : zetp = zeta(ipgf, iset) + zetb(jpgf, jset)
2309 :
2310 16254 : f = zetb(jpgf, jset)/zetp
2311 65016 : rp(:) = ra(:) + f*rab(:)
2312 65016 : prefactor = EXP(-zeta(ipgf, iset)*f*DOT_PRODUCT(rab, rab))
2313 : radius = exp_radius_very_extended(la_min=la_min(iset), la_max=la_max(iset), &
2314 : lb_min=lb_min(jset), lb_max=lb_max(jset), &
2315 : ra=ra, rb=rb, rp=rp, &
2316 : zetp=zetp, eps=eps_rho_rspace, &
2317 16254 : prefactor=prefactor, cutoff=1.0_dp)
2318 :
2319 16254 : na1 = (ipgf - 1)*ncoset(la_max(iset)) + 1
2320 16254 : na2 = ipgf*ncoset(la_max(iset))
2321 16254 : nb1 = (jpgf - 1)*ncoset(lb_max(jset)) + 1
2322 16254 : nb2 = jpgf*ncoset(lb_max(jset))
2323 :
2324 : ! takes the density matrix symmetry in account, i.e. off-diagonal blocks need to be mapped 'twice'
2325 16254 : IF (iatom == jatom .AND. img == 1) THEN
2326 8100 : scale = 1.0_dp
2327 : ELSE
2328 8154 : scale = 2.0_dp
2329 : END IF
2330 :
2331 : ! check whether we need to use fawzi's generalised collocation scheme
2332 16254 : IF (rs_rho(igrid_level)%desc%distributed) THEN
2333 : !tasks(4,:) is 0 for replicated, 1 for distributed 2 for exceptional distributed tasks
2334 0 : IF (tasks(itask)%dist_type .EQ. 2) THEN
2335 0 : use_subpatch = .TRUE.
2336 : ELSE
2337 0 : use_subpatch = .FALSE.
2338 : END IF
2339 : ELSE
2340 16254 : use_subpatch = .FALSE.
2341 : END IF
2342 :
2343 21672 : SELECT CASE (beta)
2344 : CASE (1)
2345 5418 : dabqadb_func = GRID_FUNC_DAB_X
2346 : CASE (2)
2347 5418 : dabqadb_func = GRID_FUNC_DAB_Y
2348 : CASE (3)
2349 5418 : dabqadb_func = GRID_FUNC_DAB_Z
2350 : CASE DEFAULT
2351 16254 : CPABORT("invalid beta")
2352 : END SELECT
2353 :
2354 16506 : IF (iatom <= jatom) THEN
2355 10854 : IF (iatom == lambda) &
2356 : CALL collocate_pgf_product( &
2357 : la_max(iset), zeta(ipgf, iset), la_min(iset), &
2358 : lb_max(jset), zetb(jpgf, jset), lb_min(jset), &
2359 : ra, rab, scale, pab, na1 - 1, nb1 - 1, &
2360 : rsgrid=rs_rho(igrid_level), &
2361 : ga_gb_function=dabqadb_func, radius=radius, &
2362 : use_subpatch=use_subpatch, &
2363 3618 : subpatch_pattern=tasks(itask)%subpatch_pattern)
2364 10854 : IF (jatom == lambda) &
2365 : CALL collocate_pgf_product( &
2366 : la_max(iset), zeta(ipgf, iset), la_min(iset), &
2367 : lb_max(jset), zetb(jpgf, jset), lb_min(jset), &
2368 : ra, rab, scale, pab, na1 - 1, nb1 - 1, &
2369 : rsgrid=rs_rho(igrid_level), &
2370 : ga_gb_function=dabqadb_func + 3, radius=radius, &
2371 : use_subpatch=use_subpatch, &
2372 3618 : subpatch_pattern=tasks(itask)%subpatch_pattern)
2373 : ELSE
2374 21600 : rab_inv = -rab
2375 5400 : IF (jatom == lambda) &
2376 : CALL collocate_pgf_product( &
2377 : lb_max(jset), zetb(jpgf, jset), lb_min(jset), &
2378 : la_max(iset), zeta(ipgf, iset), la_min(iset), &
2379 : rb, rab_inv, scale, pab, nb1 - 1, na1 - 1, &
2380 : rs_rho(igrid_level), &
2381 : ga_gb_function=dabqadb_func, radius=radius, &
2382 : use_subpatch=use_subpatch, &
2383 1800 : subpatch_pattern=tasks(itask)%subpatch_pattern)
2384 5400 : IF (iatom == lambda) &
2385 : CALL collocate_pgf_product( &
2386 : lb_max(jset), zetb(jpgf, jset), lb_min(jset), &
2387 : la_max(iset), zeta(ipgf, iset), la_min(iset), &
2388 : rb, rab_inv, scale, pab, nb1 - 1, na1 - 1, &
2389 : rs_rho(igrid_level), &
2390 : ga_gb_function=dabqadb_func + 3, radius=radius, &
2391 : use_subpatch=use_subpatch, &
2392 1800 : subpatch_pattern=tasks(itask)%subpatch_pattern)
2393 : END IF
2394 :
2395 : END DO loop_tasks
2396 :
2397 252 : CALL density_rs2pw(pw_env, rs_rho, drho, drho_gspace)
2398 :
2399 : ! *** Release work storage ***
2400 252 : IF (distributed_rs_grids) THEN
2401 0 : CALL dbcsr_deallocate_matrix_set(deltap)
2402 : ELSE
2403 504 : DO img = 1, nimages
2404 504 : NULLIFY (deltap(img)%matrix)
2405 : END DO
2406 252 : DEALLOCATE (deltap)
2407 : END IF
2408 :
2409 252 : DEALLOCATE (pabt, workt)
2410 :
2411 252 : CALL timestop(handle)
2412 :
2413 504 : END SUBROUTINE calculate_drho_elec_dR
2414 :
2415 : ! **************************************************************************************************
2416 : !> \brief maps a single gaussian on the grid
2417 : !> \param rho ...
2418 : !> \param rho_gspace ...
2419 : !> \param atomic_kind_set ...
2420 : !> \param qs_kind_set ...
2421 : !> \param cell ...
2422 : !> \param dft_control ...
2423 : !> \param particle_set ...
2424 : !> \param pw_env ...
2425 : !> \param required_function ...
2426 : !> \param basis_type ...
2427 : !> \par History
2428 : !> 08.2022 created from calculate_wavefunction
2429 : !> \note
2430 : !> modified calculate_wave function assuming that the collocation of only a single Gaussian is required.
2431 : !> chooses a basis function (in contrast to calculate_rho_core or calculate_rho_single_gaussian)
2432 : ! **************************************************************************************************
2433 27881 : SUBROUTINE collocate_single_gaussian(rho, rho_gspace, &
2434 : atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, &
2435 : pw_env, required_function, basis_type)
2436 :
2437 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: rho
2438 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_gspace
2439 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2440 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2441 : TYPE(cell_type), POINTER :: cell
2442 : TYPE(dft_control_type), POINTER :: dft_control
2443 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2444 : TYPE(pw_env_type), POINTER :: pw_env
2445 : INTEGER, INTENT(IN) :: required_function
2446 : CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: basis_type
2447 :
2448 : CHARACTER(LEN=*), PARAMETER :: routineN = 'collocate_single_gaussian'
2449 :
2450 : CHARACTER(LEN=default_string_length) :: my_basis_type
2451 : INTEGER :: group_size, handle, i, iatom, igrid_level, ikind, ipgf, iset, maxco, maxsgf_set, &
2452 : my_index, my_pos, na1, na2, natom, ncoa, nseta, offset, sgfa
2453 27881 : INTEGER, ALLOCATABLE, DIMENSION(:) :: where_is_the_point
2454 27881 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nsgfa
2455 27881 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
2456 : LOGICAL :: found
2457 : REAL(KIND=dp) :: dab, eps_rho_rspace, radius, scale
2458 : REAL(KIND=dp), DIMENSION(3) :: ra
2459 27881 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: pab, sphi_a, zeta
2460 : TYPE(gridlevel_info_type), POINTER :: gridlevel_info
2461 : TYPE(gto_basis_set_type), POINTER :: orb_basis_set
2462 : TYPE(mp_comm_type) :: group
2463 27881 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
2464 27881 : TYPE(pw_c1d_gs_type), ALLOCATABLE, DIMENSION(:) :: mgrid_gspace
2465 27881 : TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: mgrid_rspace
2466 27881 : TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_rho
2467 :
2468 27881 : IF (PRESENT(basis_type)) THEN
2469 27881 : my_basis_type = basis_type
2470 : ELSE
2471 0 : my_basis_type = "ORB"
2472 : END IF
2473 :
2474 27881 : CALL timeset(routineN, handle)
2475 :
2476 27881 : NULLIFY (orb_basis_set, pab, la_max, la_min, npgfa, nsgfa, sphi_a, &
2477 27881 : zeta, first_sgfa, rs_rho, pw_pools)
2478 :
2479 : ! *** set up the pw multi-grids
2480 27881 : CPASSERT(ASSOCIATED(pw_env))
2481 : CALL pw_env_get(pw_env, rs_grids=rs_rho, pw_pools=pw_pools, &
2482 27881 : gridlevel_info=gridlevel_info)
2483 :
2484 27881 : CALL pw_pools_create_pws(pw_pools, mgrid_gspace)
2485 27881 : CALL pw_pools_create_pws(pw_pools, mgrid_rspace)
2486 :
2487 : ! *** set up rs multi-grids
2488 139405 : DO igrid_level = 1, gridlevel_info%ngrid_levels
2489 139405 : CALL rs_grid_zero(rs_rho(igrid_level))
2490 : END DO
2491 :
2492 27881 : eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
2493 : ! *** Allocate work storage ***
2494 27881 : CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
2495 : CALL get_qs_kind_set(qs_kind_set, &
2496 : maxco=maxco, &
2497 : maxsgf_set=maxsgf_set, &
2498 27881 : basis_type=my_basis_type)
2499 :
2500 83643 : ALLOCATE (pab(maxco, 1))
2501 :
2502 27881 : offset = 0
2503 27881 : group = mgrid_rspace(1)%pw_grid%para%group
2504 27881 : my_pos = mgrid_rspace(1)%pw_grid%para%group%mepos
2505 27881 : group_size = mgrid_rspace(1)%pw_grid%para%group%num_pe
2506 83643 : ALLOCATE (where_is_the_point(0:group_size - 1))
2507 :
2508 114811 : DO iatom = 1, natom
2509 86930 : ikind = particle_set(iatom)%atomic_kind%kind_number
2510 86930 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type=my_basis_type)
2511 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
2512 : first_sgf=first_sgfa, &
2513 : lmax=la_max, &
2514 : lmin=la_min, &
2515 : npgf=npgfa, &
2516 : nset=nseta, &
2517 : nsgf_set=nsgfa, &
2518 : sphi=sphi_a, &
2519 86930 : zet=zeta)
2520 86930 : ra(:) = pbc(particle_set(iatom)%r, cell)
2521 86930 : dab = 0.0_dp
2522 :
2523 1023191 : DO iset = 1, nseta
2524 :
2525 821450 : ncoa = npgfa(iset)*ncoset(la_max(iset))
2526 821450 : sgfa = first_sgfa(1, iset)
2527 :
2528 821450 : found = .FALSE.
2529 821450 : my_index = 0
2530 3102281 : DO i = 1, nsgfa(iset)
2531 3102281 : IF (offset + i == required_function) THEN
2532 : my_index = i
2533 : found = .TRUE.
2534 : EXIT
2535 : END IF
2536 : END DO
2537 :
2538 821450 : IF (found) THEN
2539 :
2540 511569 : pab(1:ncoa, 1) = sphi_a(1:ncoa, sgfa + my_index - 1)
2541 :
2542 56818 : DO ipgf = 1, npgfa(iset)
2543 :
2544 28937 : na1 = (ipgf - 1)*ncoset(la_max(iset)) + 1
2545 28937 : na2 = ipgf*ncoset(la_max(iset))
2546 :
2547 28937 : scale = 1.0_dp
2548 28937 : igrid_level = gaussian_gridlevel(gridlevel_info, zeta(ipgf, iset))
2549 :
2550 56818 : IF (map_gaussian_here(rs_rho(igrid_level), cell%h_inv, ra, offset, group_size, my_pos)) THEN
2551 : radius = exp_radius_very_extended(la_min=la_min(iset), la_max=la_max(iset), &
2552 : lb_min=0, lb_max=0, ra=ra, rb=ra, rp=ra, &
2553 : zetp=zeta(ipgf, iset), eps=eps_rho_rspace, &
2554 27180 : prefactor=1.0_dp, cutoff=1.0_dp)
2555 :
2556 : CALL collocate_pgf_product(la_max(iset), zeta(ipgf, iset), la_min(iset), &
2557 : 0, 0.0_dp, 0, &
2558 : ra, (/0.0_dp, 0.0_dp, 0.0_dp/), &
2559 : scale, pab, na1 - 1, 0, rs_rho(igrid_level), &
2560 27180 : radius=radius, ga_gb_function=GRID_FUNC_AB)
2561 : END IF
2562 :
2563 : END DO
2564 :
2565 : END IF
2566 :
2567 908380 : offset = offset + nsgfa(iset)
2568 :
2569 : END DO
2570 :
2571 : END DO
2572 :
2573 139405 : DO igrid_level = 1, gridlevel_info%ngrid_levels
2574 : CALL transfer_rs2pw(rs_rho(igrid_level), &
2575 139405 : mgrid_rspace(igrid_level))
2576 : END DO
2577 :
2578 27881 : CALL pw_zero(rho_gspace)
2579 139405 : DO igrid_level = 1, gridlevel_info%ngrid_levels
2580 : CALL pw_transfer(mgrid_rspace(igrid_level), &
2581 111524 : mgrid_gspace(igrid_level))
2582 139405 : CALL pw_axpy(mgrid_gspace(igrid_level), rho_gspace)
2583 : END DO
2584 :
2585 27881 : CALL pw_transfer(rho_gspace, rho)
2586 :
2587 : ! Release work storage
2588 27881 : DEALLOCATE (pab)
2589 :
2590 : ! give back the pw multi-grids
2591 27881 : CALL pw_pools_give_back_pws(pw_pools, mgrid_gspace)
2592 27881 : CALL pw_pools_give_back_pws(pw_pools, mgrid_rspace)
2593 :
2594 27881 : CALL timestop(handle)
2595 :
2596 167286 : END SUBROUTINE collocate_single_gaussian
2597 :
2598 : ! **************************************************************************************************
2599 : !> \brief maps a given wavefunction on the grid
2600 : !> \param mo_vectors ...
2601 : !> \param ivector ...
2602 : !> \param rho ...
2603 : !> \param rho_gspace ...
2604 : !> \param atomic_kind_set ...
2605 : !> \param qs_kind_set ...
2606 : !> \param cell ...
2607 : !> \param dft_control ...
2608 : !> \param particle_set ...
2609 : !> \param pw_env ...
2610 : !> \param basis_type ...
2611 : !> \par History
2612 : !> 08.2002 created [Joost VandeVondele]
2613 : !> 03.2006 made independent of qs_env [Joost VandeVondele]
2614 : !> 08.2024 call collocate_function [JGH]
2615 : ! **************************************************************************************************
2616 1470 : SUBROUTINE calculate_wavefunction(mo_vectors, ivector, rho, rho_gspace, &
2617 : atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, &
2618 : pw_env, basis_type)
2619 : TYPE(cp_fm_type), INTENT(IN) :: mo_vectors
2620 : INTEGER, INTENT(IN) :: ivector
2621 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: rho
2622 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_gspace
2623 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2624 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2625 : TYPE(cell_type), POINTER :: cell
2626 : TYPE(dft_control_type), POINTER :: dft_control
2627 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2628 : TYPE(pw_env_type), POINTER :: pw_env
2629 : CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: basis_type
2630 :
2631 : CHARACTER(LEN=*), PARAMETER :: routineN = 'calculate_wavefunction'
2632 :
2633 : INTEGER :: handle, i, nao
2634 : LOGICAL :: local
2635 : REAL(KIND=dp) :: eps_rho_rspace
2636 : REAL(KIND=dp), DIMENSION(:), POINTER :: eigenvector
2637 :
2638 1470 : CALL timeset(routineN, handle)
2639 :
2640 1470 : CALL cp_fm_get_info(matrix=mo_vectors, nrow_global=nao)
2641 4410 : ALLOCATE (eigenvector(nao))
2642 25814 : DO i = 1, nao
2643 25814 : CALL cp_fm_get_element(mo_vectors, i, ivector, eigenvector(i), local)
2644 : END DO
2645 :
2646 1470 : eps_rho_rspace = dft_control%qs_control%eps_rho_rspace
2647 :
2648 : CALL collocate_function(eigenvector, rho, rho_gspace, &
2649 : atomic_kind_set, qs_kind_set, cell, particle_set, pw_env, &
2650 2940 : eps_rho_rspace, basis_type)
2651 :
2652 1470 : DEALLOCATE (eigenvector)
2653 :
2654 1470 : CALL timestop(handle)
2655 :
2656 1470 : END SUBROUTINE calculate_wavefunction
2657 :
2658 : ! **************************************************************************************************
2659 : !> \brief maps a given function on the grid
2660 : !> \param vector ...
2661 : !> \param rho ...
2662 : !> \param rho_gspace ...
2663 : !> \param atomic_kind_set ...
2664 : !> \param qs_kind_set ...
2665 : !> \param cell ...
2666 : !> \param particle_set ...
2667 : !> \param pw_env ...
2668 : !> \param eps_rho_rspace ...
2669 : !> \param basis_type ...
2670 : !> \par History
2671 : !> 08.2002 created [Joost VandeVondele]
2672 : !> 03.2006 made independent of qs_env [Joost VandeVondele]
2673 : !> 08.2024 specialized version from calculate_wavefunction [JGH]
2674 : !> \notes
2675 : !> modified calculate_rho_elec, should write the wavefunction represented by vector
2676 : !> it's presumably dominated by the FFT and the rs->pw and back routines
2677 : ! **************************************************************************************************
2678 39136 : SUBROUTINE collocate_function(vector, rho, rho_gspace, &
2679 : atomic_kind_set, qs_kind_set, cell, particle_set, pw_env, &
2680 : eps_rho_rspace, basis_type)
2681 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: vector
2682 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: rho
2683 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_gspace
2684 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2685 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2686 : TYPE(cell_type), POINTER :: cell
2687 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2688 : TYPE(pw_env_type), POINTER :: pw_env
2689 : REAL(KIND=dp), INTENT(IN) :: eps_rho_rspace
2690 : CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: basis_type
2691 :
2692 : CHARACTER(LEN=*), PARAMETER :: routineN = 'collocate_function'
2693 :
2694 : CHARACTER(LEN=default_string_length) :: my_basis_type
2695 : INTEGER :: group_size, handle, i, iatom, igrid_level, ikind, ipgf, iset, maxco, maxsgf_set, &
2696 : my_pos, na1, na2, natom, ncoa, nseta, offset, sgfa
2697 19568 : INTEGER, ALLOCATABLE, DIMENSION(:) :: where_is_the_point
2698 19568 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nsgfa
2699 19568 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
2700 : REAL(KIND=dp) :: dab, radius, scale
2701 : REAL(KIND=dp), DIMENSION(3) :: ra
2702 19568 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: pab, sphi_a, work, zeta
2703 : TYPE(gridlevel_info_type), POINTER :: gridlevel_info
2704 : TYPE(gto_basis_set_type), POINTER :: orb_basis_set
2705 : TYPE(mp_comm_type) :: group
2706 19568 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
2707 19568 : TYPE(pw_c1d_gs_type), ALLOCATABLE, DIMENSION(:) :: mgrid_gspace
2708 19568 : TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: mgrid_rspace
2709 19568 : TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_rho
2710 :
2711 19568 : CALL timeset(routineN, handle)
2712 :
2713 19568 : IF (PRESENT(basis_type)) THEN
2714 17794 : my_basis_type = basis_type
2715 : ELSE
2716 1774 : my_basis_type = "ORB"
2717 : END IF
2718 :
2719 19568 : NULLIFY (orb_basis_set, pab, work, la_max, la_min, &
2720 19568 : npgfa, nsgfa, sphi_a, zeta, first_sgfa, rs_rho, pw_pools)
2721 :
2722 : ! *** set up the pw multi-grids
2723 19568 : CPASSERT(ASSOCIATED(pw_env))
2724 : CALL pw_env_get(pw_env, rs_grids=rs_rho, pw_pools=pw_pools, &
2725 19568 : gridlevel_info=gridlevel_info)
2726 :
2727 19568 : CALL pw_pools_create_pws(pw_pools, mgrid_gspace)
2728 19568 : CALL pw_pools_create_pws(pw_pools, mgrid_rspace)
2729 :
2730 : ! *** set up rs multi-grids
2731 97624 : DO igrid_level = 1, gridlevel_info%ngrid_levels
2732 97624 : CALL rs_grid_zero(rs_rho(igrid_level))
2733 : END DO
2734 :
2735 : ! *** Allocate work storage ***
2736 19568 : CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
2737 : CALL get_qs_kind_set(qs_kind_set, &
2738 : maxco=maxco, &
2739 : maxsgf_set=maxsgf_set, &
2740 19568 : basis_type=my_basis_type)
2741 :
2742 58704 : ALLOCATE (pab(maxco, 1))
2743 39136 : ALLOCATE (work(maxco, 1))
2744 :
2745 19568 : offset = 0
2746 19568 : group = mgrid_rspace(1)%pw_grid%para%group
2747 19568 : my_pos = mgrid_rspace(1)%pw_grid%para%group%mepos
2748 19568 : group_size = mgrid_rspace(1)%pw_grid%para%group%num_pe
2749 58704 : ALLOCATE (where_is_the_point(0:group_size - 1))
2750 :
2751 80946 : DO iatom = 1, natom
2752 61378 : ikind = particle_set(iatom)%atomic_kind%kind_number
2753 61378 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type=my_basis_type)
2754 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
2755 : first_sgf=first_sgfa, &
2756 : lmax=la_max, &
2757 : lmin=la_min, &
2758 : npgf=npgfa, &
2759 : nset=nseta, &
2760 : nsgf_set=nsgfa, &
2761 : sphi=sphi_a, &
2762 61378 : zet=zeta)
2763 61378 : ra(:) = pbc(particle_set(iatom)%r, cell)
2764 61378 : dab = 0.0_dp
2765 :
2766 678353 : DO iset = 1, nseta
2767 :
2768 536029 : ncoa = npgfa(iset)*ncoset(la_max(iset))
2769 536029 : sgfa = first_sgfa(1, iset)
2770 :
2771 2071256 : DO i = 1, nsgfa(iset)
2772 2071256 : work(i, 1) = vector(offset + i)
2773 : END DO
2774 :
2775 : CALL dgemm("N", "N", ncoa, 1, nsgfa(iset), &
2776 : 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
2777 : work(1, 1), SIZE(work, 1), &
2778 536029 : 0.0_dp, pab(1, 1), SIZE(pab, 1))
2779 :
2780 1097575 : DO ipgf = 1, npgfa(iset)
2781 :
2782 561546 : na1 = (ipgf - 1)*ncoset(la_max(iset)) + 1
2783 561546 : na2 = ipgf*ncoset(la_max(iset))
2784 :
2785 561546 : scale = 1.0_dp
2786 561546 : igrid_level = gaussian_gridlevel(gridlevel_info, zeta(ipgf, iset))
2787 :
2788 1097575 : IF (map_gaussian_here(rs_rho(igrid_level), cell%h_inv, ra, offset, group_size, my_pos)) THEN
2789 : radius = exp_radius_very_extended(la_min=la_min(iset), la_max=la_max(iset), &
2790 : lb_min=0, lb_max=0, ra=ra, rb=ra, rp=ra, &
2791 : zetp=zeta(ipgf, iset), eps=eps_rho_rspace, &
2792 512166 : prefactor=1.0_dp, cutoff=1.0_dp)
2793 :
2794 : CALL collocate_pgf_product(la_max(iset), zeta(ipgf, iset), la_min(iset), &
2795 : 0, 0.0_dp, 0, &
2796 : ra, (/0.0_dp, 0.0_dp, 0.0_dp/), &
2797 : scale, pab, na1 - 1, 0, rs_rho(igrid_level), &
2798 512166 : radius=radius, ga_gb_function=GRID_FUNC_AB)
2799 : END IF
2800 :
2801 : END DO
2802 :
2803 597407 : offset = offset + nsgfa(iset)
2804 :
2805 : END DO
2806 :
2807 : END DO
2808 :
2809 97624 : DO igrid_level = 1, gridlevel_info%ngrid_levels
2810 : CALL transfer_rs2pw(rs_rho(igrid_level), &
2811 97624 : mgrid_rspace(igrid_level))
2812 : END DO
2813 :
2814 19568 : CALL pw_zero(rho_gspace)
2815 97624 : DO igrid_level = 1, gridlevel_info%ngrid_levels
2816 : CALL pw_transfer(mgrid_rspace(igrid_level), &
2817 78056 : mgrid_gspace(igrid_level))
2818 97624 : CALL pw_axpy(mgrid_gspace(igrid_level), rho_gspace)
2819 : END DO
2820 :
2821 19568 : CALL pw_transfer(rho_gspace, rho)
2822 :
2823 : ! Release work storage
2824 19568 : DEALLOCATE (pab)
2825 19568 : DEALLOCATE (work)
2826 :
2827 : ! give back the pw multi-grids
2828 19568 : CALL pw_pools_give_back_pws(pw_pools, mgrid_gspace)
2829 19568 : CALL pw_pools_give_back_pws(pw_pools, mgrid_rspace)
2830 :
2831 19568 : CALL timestop(handle)
2832 :
2833 97840 : END SUBROUTINE collocate_function
2834 :
2835 : END MODULE qs_collocate_density
|
