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pw_poisson_methods.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> 09.2005 created [fawzi]
11!> \author fawzi
12! **************************************************************************************************
13MODULE pw_poisson_methods
14
15 USE cp_log_handling, ONLY: cp_to_string
16 USE dielectric_methods, ONLY: dielectric_compute
17 USE kinds, ONLY: dp
18 USE mathconstants, ONLY: fourpi
19 USE mt_util, ONLY: mt0d, &
20 mt1d, &
21 mt2d
22 USE ps_implicit_methods, ONLY: implicit_poisson_solver_mixed, &
23 implicit_poisson_solver_mixed_periodic, &
24 implicit_poisson_solver_neumann, &
25 implicit_poisson_solver_periodic, &
26 ps_implicit_create
27 USE ps_implicit_types, ONLY: mixed_bc, &
28 mixed_periodic_bc, &
29 neumann_bc, &
30 periodic_bc
31 USE ps_wavelet_methods, ONLY: cp2k_distribution_to_z_slices, &
32 ps_wavelet_create, &
33 ps_wavelet_solve, &
34 z_slices_to_cp2k_distribution
35 USE ps_wavelet_types, ONLY: wavelet0d, &
36 wavelet1d, &
37 wavelet2d, &
38 wavelet3d, &
39 ps_wavelet_type
40 USE pw_grid_types, ONLY: pw_grid_type
41 USE pw_grids, ONLY: pw_grid_compare, &
42 pw_grid_release, &
43 pw_grid_retain
44 USE pw_methods, ONLY: pw_copy, &
45 pw_derive, &
46 pw_integral_ab, &
47 pw_transfer, pw_multiply_with
48 USE pw_poisson_types, ONLY: &
49 analytic0d, analytic1d, analytic2d, multipole0d, periodic3d, ps_implicit, do_ewald_spme, &
50 greens_fn_type, pw_green_create, pw_green_release, pw_poisson_analytic, &
51 pw_poisson_implicit, pw_poisson_mt, pw_poisson_multipole, pw_poisson_none, &
52 pw_poisson_parameter_type, pw_poisson_periodic, pw_poisson_type, pw_poisson_wavelet
53 USE pw_pool_types, ONLY: pw_pool_p_type, &
54 pw_pool_type, &
55 pw_pools_copy, &
56 pw_pools_dealloc
57 USE pw_types, ONLY: &
58 pw_r3d_rs_type, pw_c1d_gs_type, pw_r3d_rs_type
59#include "../base/base_uses.f90"
60
61 IMPLICIT NONE
62 PRIVATE
63
64 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
65 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pw_poisson_methods'
66
67 PUBLIC :: pw_poisson_rebuild, &
68 pw_poisson_solve, pw_poisson_set
69
70 INTEGER, PARAMETER :: use_rs_grid = 0, &
71 use_gs_grid = 1
72
73 INTERFACE pw_poisson_rebuild
74 MODULE PROCEDURE pw_poisson_rebuild_nodens
75 MODULE PROCEDURE pw_poisson_rebuild_c1d_gs, pw_poisson_rebuild_r3d_rs
76 END INTERFACE
77
78 INTERFACE pw_poisson_solve
79 MODULE PROCEDURE pw_poisson_solve_nov_nodv_r3d_rs
80 MODULE PROCEDURE pw_poisson_solve_v_nodv_r3d_rs_r3d_rs
81 MODULE PROCEDURE pw_poisson_solve_v_nodv_r3d_rs_c1d_gs
82 MODULE PROCEDURE pw_poisson_solve_nov_dv_r3d_rs_r3d_rs
83 MODULE PROCEDURE pw_poisson_solve_v_dv_r3d_rs_r3d_rs_r3d_rs
84 MODULE PROCEDURE pw_poisson_solve_v_dv_r3d_rs_c1d_gs_r3d_rs
85 MODULE PROCEDURE pw_poisson_solve_nov_dv_r3d_rs_c1d_gs
86 MODULE PROCEDURE pw_poisson_solve_v_dv_r3d_rs_r3d_rs_c1d_gs
87 MODULE PROCEDURE pw_poisson_solve_v_dv_r3d_rs_c1d_gs_c1d_gs
88 MODULE PROCEDURE pw_poisson_solve_nov_nodv_c1d_gs
89 MODULE PROCEDURE pw_poisson_solve_v_nodv_c1d_gs_r3d_rs
90 MODULE PROCEDURE pw_poisson_solve_v_nodv_c1d_gs_c1d_gs
91 MODULE PROCEDURE pw_poisson_solve_nov_dv_c1d_gs_r3d_rs
92 MODULE PROCEDURE pw_poisson_solve_v_dv_c1d_gs_r3d_rs_r3d_rs
93 MODULE PROCEDURE pw_poisson_solve_v_dv_c1d_gs_c1d_gs_r3d_rs
94 MODULE PROCEDURE pw_poisson_solve_nov_dv_c1d_gs_c1d_gs
95 MODULE PROCEDURE pw_poisson_solve_v_dv_c1d_gs_r3d_rs_c1d_gs
96 MODULE PROCEDURE pw_poisson_solve_v_dv_c1d_gs_c1d_gs_c1d_gs
97 END INTERFACE
98
99CONTAINS
100
101! **************************************************************************************************
102!> \brief removes all the object created from the parameters pw_pools and cell
103!> and used to solve the poisson equation like the green function and
104!> all the things allocated in pw_poisson_rebuild
105!> \param poisson_env ...
106!> \par History
107!> none
108! **************************************************************************************************
109 SUBROUTINE pw_poisson_cleanup(poisson_env)
110 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
111
112 TYPE(pw_pool_type), POINTER :: pw_pool
113
114 NULLIFY (pw_pool)
115 IF (ASSOCIATED(poisson_env%pw_pools)) THEN
116 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
117 END IF
118 IF (ASSOCIATED(poisson_env%green_fft)) THEN
119 CALL pw_green_release(poisson_env%green_fft, pw_pool=pw_pool)
120 DEALLOCATE (poisson_env%green_fft)
121 END IF
122 poisson_env%rebuild = .true.
123
124 END SUBROUTINE pw_poisson_cleanup
125
126! **************************************************************************************************
127!> \brief checks if pw_poisson_rebuild has to be called and calls it if needed
128!> \param poisson_env the object to be checked
129!> \author fawzi
130! **************************************************************************************************
131 SUBROUTINE pw_poisson_check(poisson_env)
132 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
133
134 LOGICAL :: rebuild
135 TYPE(greens_fn_type), POINTER :: green
136 TYPE(ps_wavelet_type), POINTER :: wavelet
137
138 cpassert(ASSOCIATED(poisson_env%pw_pools))
139 cpassert(poisson_env%pw_level >= lbound(poisson_env%pw_pools, 1))
140 cpassert(poisson_env%pw_level <= ubound(poisson_env%pw_pools, 1))
141 green => poisson_env%green_fft
142 wavelet => poisson_env%wavelet
143 rebuild = poisson_env%rebuild
144 rebuild = rebuild .OR. (poisson_env%method /= poisson_env%parameters%solver) &
145 .OR. .NOT. ASSOCIATED(green)
146 poisson_env%method = poisson_env%parameters%solver
147
148 IF (poisson_env%method == pw_poisson_wavelet) THEN
149 poisson_env%used_grid = use_rs_grid
150 ELSE
151 poisson_env%used_grid = use_gs_grid
152 END IF
153 IF (.NOT. rebuild) THEN
154 IF (poisson_env%parameters%ewald_type == do_ewald_spme) THEN
155 rebuild = (poisson_env%parameters%ewald_alpha /= green%p3m_alpha) .OR. rebuild
156 rebuild = (poisson_env%parameters%ewald_o_spline /= green%p3m_order) .OR. rebuild
157 END IF
158 SELECT CASE (poisson_env%method)
159 CASE (pw_poisson_analytic)
160 SELECT CASE (green%method)
161 CASE (analytic0d, analytic1d, analytic2d, periodic3d)
162 CASE default
163 rebuild = .true.
164 END SELECT
165 CASE (pw_poisson_mt)
166 SELECT CASE (green%method)
167 CASE (mt0d, mt1d, mt2d)
168 CASE default
169 rebuild = .true.
170 END SELECT
171 rebuild = (poisson_env%parameters%mt_alpha /= green%mt_alpha) .OR. rebuild
172 CASE (pw_poisson_wavelet)
173 rebuild = (poisson_env%parameters%wavelet_scf_type /= wavelet%itype_scf) .OR. rebuild
174 CASE default
175 cpabort("")
176 END SELECT
177 END IF
178 IF (rebuild) THEN
179 poisson_env%rebuild = .true.
180 CALL pw_poisson_cleanup(poisson_env)
181 END IF
182 END SUBROUTINE pw_poisson_check
183
184! **************************************************************************************************
185!> \brief rebuilds all the internal values needed to use the poisson solver
186!> \param poisson_env the environment to rebuild
187!> \param density ...
188!> \author fawzi
189!> \note
190!> rebuilds if poisson_env%rebuild is true
191! **************************************************************************************************
192 SUBROUTINE pw_poisson_rebuild_nodens(poisson_env)
193 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
194
195 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_rebuild'
196
197 INTEGER :: handle
198
199 CALL timeset(routinen, handle)
200
201 cpassert(ASSOCIATED(poisson_env%pw_pools))
202
203 IF (poisson_env%rebuild) THEN
204 CALL pw_poisson_cleanup(poisson_env)
205 SELECT CASE (poisson_env%parameters%solver)
206 CASE (pw_poisson_periodic, pw_poisson_analytic, pw_poisson_mt, pw_poisson_multipole)
207 ALLOCATE (poisson_env%green_fft)
208 CALL pw_green_create(poisson_env%green_fft, cell_hmat=poisson_env%cell_hmat, &
209 pw_pool=poisson_env%pw_pools(poisson_env%pw_level)%pool, &
210 poisson_params=poisson_env%parameters, &
211 mt_super_ref_pw_grid=poisson_env%mt_super_ref_pw_grid, &
212 dct_pw_grid=poisson_env%dct_pw_grid)
213 CASE (pw_poisson_wavelet)
214 cpabort("Wavelet solver requires a density!")
215 CASE (pw_poisson_implicit)
216 ALLOCATE (poisson_env%green_fft)
217 CALL pw_green_create(poisson_env%green_fft, cell_hmat=poisson_env%cell_hmat, &
218 pw_pool=poisson_env%pw_pools(poisson_env%pw_level)%pool, &
219 poisson_params=poisson_env%parameters, &
220 mt_super_ref_pw_grid=poisson_env%mt_super_ref_pw_grid, &
221 dct_pw_grid=poisson_env%dct_pw_grid)
222 CALL ps_implicit_create(poisson_env%pw_pools(poisson_env%pw_level)%pool, &
223 poisson_env%parameters, &
224 poisson_env%dct_pw_grid, &
225 poisson_env%green_fft, poisson_env%implicit_env)
226 CASE (pw_poisson_none)
227 CASE default
228 cpabort("Unknown Poisson solver")
229 END SELECT
230 poisson_env%rebuild = .false.
231 END IF
232
233 CALL timestop(handle)
234
235 END SUBROUTINE pw_poisson_rebuild_nodens
236
237! **************************************************************************************************
238!> \brief rebuilds all the internal values needed to use the poisson solver
239!> \param poisson_env the environment to rebuild
240!> \param density ...
241!> \author fawzi
242!> \note
243!> rebuilds if poisson_env%rebuild is true
244! **************************************************************************************************
245 SUBROUTINE pw_poisson_rebuild_r3d_rs (poisson_env, density)
246 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
247 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
248
249 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_rebuild'
250
251 INTEGER :: handle
252
253 CALL timeset(routinen, handle)
254
255 cpassert(ASSOCIATED(poisson_env%pw_pools))
256
257 IF (poisson_env%rebuild) THEN
258 CALL pw_poisson_cleanup(poisson_env)
259 SELECT CASE (poisson_env%parameters%solver)
260 CASE (pw_poisson_periodic, pw_poisson_analytic, pw_poisson_mt, pw_poisson_multipole)
261 ALLOCATE (poisson_env%green_fft)
262 CALL pw_green_create(poisson_env%green_fft, cell_hmat=poisson_env%cell_hmat, &
263 pw_pool=poisson_env%pw_pools(poisson_env%pw_level)%pool, &
264 poisson_params=poisson_env%parameters, &
265 mt_super_ref_pw_grid=poisson_env%mt_super_ref_pw_grid, &
266 dct_pw_grid=poisson_env%dct_pw_grid)
267 CASE (pw_poisson_wavelet)
268 cpassert(ASSOCIATED(density%pw_grid))
269 CALL ps_wavelet_create(poisson_env%parameters, poisson_env%wavelet, &
270 density%pw_grid)
271 CASE (pw_poisson_implicit)
272 ALLOCATE (poisson_env%green_fft)
273 CALL pw_green_create(poisson_env%green_fft, cell_hmat=poisson_env%cell_hmat, &
274 pw_pool=poisson_env%pw_pools(poisson_env%pw_level)%pool, &
275 poisson_params=poisson_env%parameters, &
276 mt_super_ref_pw_grid=poisson_env%mt_super_ref_pw_grid, &
277 dct_pw_grid=poisson_env%dct_pw_grid)
278 CALL ps_implicit_create(poisson_env%pw_pools(poisson_env%pw_level)%pool, &
279 poisson_env%parameters, &
280 poisson_env%dct_pw_grid, &
281 poisson_env%green_fft, poisson_env%implicit_env)
282 CASE (pw_poisson_none)
283 CASE default
284 cpabort("Unknown Poisson solver")
285 END SELECT
286 poisson_env%rebuild = .false.
287 END IF
288
289 CALL timestop(handle)
290
291 END SUBROUTINE pw_poisson_rebuild_r3d_rs
292! **************************************************************************************************
293!> \brief rebuilds all the internal values needed to use the poisson solver
294!> \param poisson_env the environment to rebuild
295!> \param density ...
296!> \author fawzi
297!> \note
298!> rebuilds if poisson_env%rebuild is true
299! **************************************************************************************************
300 SUBROUTINE pw_poisson_rebuild_c1d_gs (poisson_env, density)
301 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
302 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
303
304 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_rebuild'
305
306 INTEGER :: handle
307
308 CALL timeset(routinen, handle)
309
310 cpassert(ASSOCIATED(poisson_env%pw_pools))
311
312 IF (poisson_env%rebuild) THEN
313 CALL pw_poisson_cleanup(poisson_env)
314 SELECT CASE (poisson_env%parameters%solver)
315 CASE (pw_poisson_periodic, pw_poisson_analytic, pw_poisson_mt, pw_poisson_multipole)
316 ALLOCATE (poisson_env%green_fft)
317 CALL pw_green_create(poisson_env%green_fft, cell_hmat=poisson_env%cell_hmat, &
318 pw_pool=poisson_env%pw_pools(poisson_env%pw_level)%pool, &
319 poisson_params=poisson_env%parameters, &
320 mt_super_ref_pw_grid=poisson_env%mt_super_ref_pw_grid, &
321 dct_pw_grid=poisson_env%dct_pw_grid)
322 CASE (pw_poisson_wavelet)
323 cpassert(ASSOCIATED(density%pw_grid))
324 CALL ps_wavelet_create(poisson_env%parameters, poisson_env%wavelet, &
325 density%pw_grid)
326 CASE (pw_poisson_implicit)
327 ALLOCATE (poisson_env%green_fft)
328 CALL pw_green_create(poisson_env%green_fft, cell_hmat=poisson_env%cell_hmat, &
329 pw_pool=poisson_env%pw_pools(poisson_env%pw_level)%pool, &
330 poisson_params=poisson_env%parameters, &
331 mt_super_ref_pw_grid=poisson_env%mt_super_ref_pw_grid, &
332 dct_pw_grid=poisson_env%dct_pw_grid)
333 CALL ps_implicit_create(poisson_env%pw_pools(poisson_env%pw_level)%pool, &
334 poisson_env%parameters, &
335 poisson_env%dct_pw_grid, &
336 poisson_env%green_fft, poisson_env%implicit_env)
337 CASE (pw_poisson_none)
338 CASE default
339 cpabort("Unknown Poisson solver")
340 END SELECT
341 poisson_env%rebuild = .false.
342 END IF
343
344 CALL timestop(handle)
345
346 END SUBROUTINE pw_poisson_rebuild_c1d_gs
347
348! **************************************************************************************************
349!> \brief Solve Poisson equation in a plane wave basis set
350!> Obtains electrostatic potential and its derivatives with respect to r
351!> from the density
352!> \param poisson_env ...
353!> \param density ...
354!> \param ehartree ...
355!> \param h_stress ...
356!> \param rho_core ...
357!> \param greenfn ...
358!> \param aux_density Hartree energy and stress tensor between 2 different densities
359!> \par History
360!> JGH (13-Mar-2001) : completely revised
361!> \author apsi
362! **************************************************************************************************
363 SUBROUTINE pw_poisson_solve_nov_nodv_r3d_rs (poisson_env, density, ehartree, &
364 h_stress, rho_core, greenfn, aux_density)
365
366 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
367 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
368 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
369 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
370 OPTIONAL :: h_stress
371 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
372 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
373
374 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
375
376 INTEGER :: handle
377 LOGICAL :: has_dielectric
378 TYPE(pw_grid_type), POINTER :: pw_grid
379 TYPE(pw_pool_type), POINTER :: pw_pool
380 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
381 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux, tmpg
382
383 CALL timeset(routinen, handle)
384
385 CALL pw_poisson_rebuild(poisson_env, density)
386
387 has_dielectric = poisson_env%parameters%has_dielectric
388
389 ! point pw
390 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
391 pw_grid => pw_pool%pw_grid
392 ! density in G space
393 CALL pw_pool%create_pw(rhog)
394 IF (PRESENT(aux_density)) THEN
395 CALL pw_pool%create_pw(rhog_aux)
396 END IF
397
398 SELECT CASE (poisson_env%used_grid)
399 CASE (use_gs_grid)
400
401 SELECT CASE (poisson_env%green_fft%method)
402 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
403
404 CALL pw_transfer(density, rhog)
405 IF (PRESENT(aux_density)) THEN
406 CALL pw_transfer(aux_density, rhog_aux)
407 END IF
408 IF (PRESENT(ehartree)) THEN
409 CALL pw_pool%create_pw(tmpg)
410 CALL pw_copy(rhog, tmpg)
411 END IF
412 IF (PRESENT(greenfn)) THEN
413 influence_fn = greenfn
414 ELSE
415 influence_fn = poisson_env%green_fft%influence_fn
416 END IF
417 CALL pw_multiply_with(rhog, influence_fn)
418 IF (PRESENT(aux_density)) THEN
419 CALL pw_multiply_with(rhog_aux, influence_fn)
420 END IF
421 IF (PRESENT(ehartree)) THEN
422 IF (PRESENT(aux_density)) THEN
423 ehartree = 0.5_dp*pw_integral_ab(rhog_aux, tmpg)
424 ELSE
425 ehartree = 0.5_dp*pw_integral_ab(rhog, tmpg)
426 END IF
427 CALL pw_pool%give_back_pw(tmpg)
428 END IF
429
430 CASE (ps_implicit)
431
432 IF (PRESENT(h_stress)) THEN
433 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
434 END IF
435
436 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
437 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
438 CASE (periodic_bc, mixed_periodic_bc)
439 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
440 poisson_env%diel_rs_grid, &
441 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
442 density, rho_core=rho_core)
443 CASE (neumann_bc, mixed_bc)
444 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
445 poisson_env%diel_rs_grid, &
446 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
447 poisson_env%dct_pw_grid, &
448 poisson_env%parameters%ps_implicit_params%neumann_directions, &
449 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
450 poisson_env%implicit_env%dct_env%dests_expand, &
451 poisson_env%implicit_env%dct_env%srcs_expand, &
452 poisson_env%implicit_env%dct_env%flipg_stat, &
453 poisson_env%implicit_env%dct_env%bounds_shftd, &
454 density, rho_core=rho_core)
455 END SELECT
456 END IF
457
458 CALL pw_pool%create_pw(rhor)
459 CALL pw_pool%create_pw(vhartree_rs)
460 CALL pw_transfer(density, rhor)
461
462 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
463 CASE (periodic_bc)
464 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
465 ehartree=ehartree)
466 CASE (neumann_bc)
467 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
468 ehartree=ehartree)
469 CASE (mixed_periodic_bc)
470 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
471 electric_enthalpy=ehartree)
472 CASE (mixed_bc)
473 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
474 electric_enthalpy=ehartree)
475 END SELECT
476
477 IF (PRESENT(aux_density)) THEN
478 CALL pw_transfer(aux_density, rhor)
479 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
480 END IF
481
482 CALL pw_pool%give_back_pw(rhor)
483 CALL pw_pool%give_back_pw(vhartree_rs)
484
485 CASE DEFAULT
486 CALL cp_abort(__location__, &
487 "unknown poisson method "// &
488 cp_to_string(poisson_env%green_fft%method))
489 END SELECT
490
491 CASE (use_rs_grid)
492
493 CALL pw_pool%create_pw(rhor)
494 CALL pw_transfer(density, rhor)
495 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
496 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
497 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
498 IF (PRESENT(ehartree)) THEN
499 IF (PRESENT(aux_density)) THEN
500 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhor)
501 ELSE
502 ehartree = 0.5_dp*pw_integral_ab(density, rhor)
503 END IF
504 END IF
505 IF (PRESENT(h_stress)) THEN
506 CALL pw_transfer(rhor, rhog)
507 IF (PRESENT(aux_density)) THEN
508 CALL pw_transfer(aux_density, rhor)
509 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
510 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
511 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
512 CALL pw_transfer(rhor, rhog_aux)
513 END IF
514 END IF
515 CALL pw_pool%give_back_pw(rhor)
516
517 END SELECT
518
519 IF (PRESENT(aux_density)) THEN
520 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress)
521 ELSE
522 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress)
523 END IF
524
525 CALL pw_pool%give_back_pw(rhog)
526 IF (PRESENT(aux_density)) THEN
527 CALL pw_pool%give_back_pw(rhog_aux)
528 END IF
529
530 CALL timestop(handle)
531
532 END SUBROUTINE pw_poisson_solve_nov_nodv_r3d_rs
533! **************************************************************************************************
534!> \brief Solve Poisson equation in a plane wave basis set
535!> Obtains electrostatic potential and its derivatives with respect to r
536!> from the density
537!> \param poisson_env ...
538!> \param density ...
539!> \param ehartree ...
540!> \param h_stress ...
541!> \param rho_core ...
542!> \param greenfn ...
543!> \param aux_density Hartree energy and stress tensor between 2 different densities
544!> \par History
545!> JGH (13-Mar-2001) : completely revised
546!> \author apsi
547! **************************************************************************************************
548 SUBROUTINE pw_poisson_solve_nov_nodv_c1d_gs (poisson_env, density, ehartree, &
549 h_stress, rho_core, greenfn, aux_density)
550
551 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
552 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
553 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
554 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
555 OPTIONAL :: h_stress
556 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
557 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
558
559 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
560
561 INTEGER :: handle
562 LOGICAL :: has_dielectric
563 TYPE(pw_grid_type), POINTER :: pw_grid
564 TYPE(pw_pool_type), POINTER :: pw_pool
565 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
566 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux, tmpg
567
568 CALL timeset(routinen, handle)
569
570 CALL pw_poisson_rebuild(poisson_env, density)
571
572 has_dielectric = poisson_env%parameters%has_dielectric
573
574 ! point pw
575 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
576 pw_grid => pw_pool%pw_grid
577 ! density in G space
578 CALL pw_pool%create_pw(rhog)
579 IF (PRESENT(aux_density)) THEN
580 CALL pw_pool%create_pw(rhog_aux)
581 END IF
582
583 SELECT CASE (poisson_env%used_grid)
584 CASE (use_gs_grid)
585
586 SELECT CASE (poisson_env%green_fft%method)
587 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
588
589 CALL pw_transfer(density, rhog)
590 IF (PRESENT(aux_density)) THEN
591 CALL pw_transfer(aux_density, rhog_aux)
592 END IF
593 IF (PRESENT(ehartree)) THEN
594 CALL pw_pool%create_pw(tmpg)
595 CALL pw_copy(rhog, tmpg)
596 END IF
597 IF (PRESENT(greenfn)) THEN
598 influence_fn = greenfn
599 ELSE
600 influence_fn = poisson_env%green_fft%influence_fn
601 END IF
602 CALL pw_multiply_with(rhog, influence_fn)
603 IF (PRESENT(aux_density)) THEN
604 CALL pw_multiply_with(rhog_aux, influence_fn)
605 END IF
606 IF (PRESENT(ehartree)) THEN
607 IF (PRESENT(aux_density)) THEN
608 ehartree = 0.5_dp*pw_integral_ab(rhog_aux, tmpg)
609 ELSE
610 ehartree = 0.5_dp*pw_integral_ab(rhog, tmpg)
611 END IF
612 CALL pw_pool%give_back_pw(tmpg)
613 END IF
614
615 CASE (ps_implicit)
616
617 IF (PRESENT(h_stress)) THEN
618 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
619 END IF
620
621 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
622 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
623 CASE (periodic_bc, mixed_periodic_bc)
624 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
625 poisson_env%diel_rs_grid, &
626 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
627 density, rho_core=rho_core)
628 CASE (neumann_bc, mixed_bc)
629 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
630 poisson_env%diel_rs_grid, &
631 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
632 poisson_env%dct_pw_grid, &
633 poisson_env%parameters%ps_implicit_params%neumann_directions, &
634 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
635 poisson_env%implicit_env%dct_env%dests_expand, &
636 poisson_env%implicit_env%dct_env%srcs_expand, &
637 poisson_env%implicit_env%dct_env%flipg_stat, &
638 poisson_env%implicit_env%dct_env%bounds_shftd, &
639 density, rho_core=rho_core)
640 END SELECT
641 END IF
642
643 CALL pw_pool%create_pw(rhor)
644 CALL pw_pool%create_pw(vhartree_rs)
645 CALL pw_transfer(density, rhor)
646
647 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
648 CASE (periodic_bc)
649 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
650 ehartree=ehartree)
651 CASE (neumann_bc)
652 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
653 ehartree=ehartree)
654 CASE (mixed_periodic_bc)
655 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
656 electric_enthalpy=ehartree)
657 CASE (mixed_bc)
658 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
659 electric_enthalpy=ehartree)
660 END SELECT
661
662 IF (PRESENT(aux_density)) THEN
663 CALL pw_transfer(aux_density, rhor)
664 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
665 END IF
666
667 CALL pw_pool%give_back_pw(rhor)
668 CALL pw_pool%give_back_pw(vhartree_rs)
669
670 CASE DEFAULT
671 CALL cp_abort(__location__, &
672 "unknown poisson method "// &
673 cp_to_string(poisson_env%green_fft%method))
674 END SELECT
675
676 CASE (use_rs_grid)
677
678 CALL pw_pool%create_pw(rhor)
679 CALL pw_transfer(density, rhor)
680 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
681 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
682 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
683 IF (PRESENT(ehartree)) THEN
684 IF (PRESENT(aux_density)) THEN
685 IF (.NOT. PRESENT(h_stress)) CALL pw_pool%create_pw(rhog)
686 CALL pw_transfer(rhor, rhog)
687 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhog)
688 IF (.NOT. PRESENT(h_stress)) CALL pw_pool%give_back_pw(rhog)
689 ELSE
690 IF (.NOT. PRESENT(h_stress)) CALL pw_pool%create_pw(rhog)
691 CALL pw_transfer(rhor, rhog)
692 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
693 IF (.NOT. PRESENT(h_stress)) CALL pw_pool%give_back_pw(rhog)
694 END IF
695 END IF
696 IF (PRESENT(h_stress)) THEN
697 CALL pw_transfer(rhor, rhog)
698 IF (PRESENT(aux_density)) THEN
699 CALL pw_transfer(aux_density, rhor)
700 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
701 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
702 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
703 CALL pw_transfer(rhor, rhog_aux)
704 END IF
705 END IF
706 CALL pw_pool%give_back_pw(rhor)
707
708 END SELECT
709
710 IF (PRESENT(aux_density)) THEN
711 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress)
712 ELSE
713 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress)
714 END IF
715
716 CALL pw_pool%give_back_pw(rhog)
717 IF (PRESENT(aux_density)) THEN
718 CALL pw_pool%give_back_pw(rhog_aux)
719 END IF
720
721 CALL timestop(handle)
722
723 END SUBROUTINE pw_poisson_solve_nov_nodv_c1d_gs
724
725! **************************************************************************************************
726!> \brief Solve Poisson equation in a plane wave basis set
727!> Obtains electrostatic potential and its derivatives with respect to r
728!> from the density
729!> \param poisson_env ...
730!> \param density ...
731!> \param ehartree ...
732!> \param vhartree ...
733!> \param h_stress ...
734!> \param rho_core ...
735!> \param greenfn ...
736!> \param aux_density Hartree energy and stress tensor between 2 different densities
737!> \par History
738!> JGH (13-Mar-2001) : completely revised
739!> \author apsi
740! **************************************************************************************************
741 SUBROUTINE pw_poisson_solve_v_nodv_r3d_rs_r3d_rs (poisson_env, density, ehartree, vhartree, &
742 h_stress, rho_core, greenfn, aux_density)
743
744 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
745 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
746 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
747 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: vhartree
748 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
749 OPTIONAL :: h_stress
750 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
751 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
752
753 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
754
755 INTEGER :: handle
756 LOGICAL :: has_dielectric
757 TYPE(pw_grid_type), POINTER :: pw_grid
758 TYPE(pw_pool_type), POINTER :: pw_pool
759 TYPE(pw_r3d_rs_type) :: &
760 rhor, vhartree_rs
761 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
762
763 CALL timeset(routinen, handle)
764
765 CALL pw_poisson_rebuild(poisson_env, density)
766
767 has_dielectric = poisson_env%parameters%has_dielectric
768
769 ! point pw
770 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
771 pw_grid => pw_pool%pw_grid
772 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) &
773 cpabort("vhartree has a different grid than the poisson solver")
774 ! density in G space
775 CALL pw_pool%create_pw(rhog)
776 IF (PRESENT(aux_density)) THEN
777 CALL pw_pool%create_pw(rhog_aux)
778 END IF
779
780 SELECT CASE (poisson_env%used_grid)
781 CASE (use_gs_grid)
782
783 SELECT CASE (poisson_env%green_fft%method)
784 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
785
786 CALL pw_transfer(density, rhog)
787 IF (PRESENT(aux_density)) THEN
788 CALL pw_transfer(aux_density, rhog_aux)
789 END IF
790 IF (PRESENT(greenfn)) THEN
791 influence_fn = greenfn
792 ELSE
793 influence_fn = poisson_env%green_fft%influence_fn
794 END IF
795 CALL pw_multiply_with(rhog, influence_fn)
796 IF (PRESENT(aux_density)) THEN
797 CALL pw_multiply_with(rhog_aux, influence_fn)
798 END IF
799 CALL pw_transfer(rhog, vhartree)
800 IF (PRESENT(ehartree)) THEN
801 IF (PRESENT(aux_density)) THEN
802 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
803 ELSE
804 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
805 END IF
806 END IF
807
808 CASE (ps_implicit)
809 IF (PRESENT(h_stress)) THEN
810 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
811 END IF
812
813 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
814 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
815 CASE (periodic_bc, mixed_periodic_bc)
816 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
817 poisson_env%diel_rs_grid, &
818 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
819 density, rho_core=rho_core)
820 CASE (neumann_bc, mixed_bc)
821 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
822 poisson_env%diel_rs_grid, &
823 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
824 poisson_env%dct_pw_grid, &
825 poisson_env%parameters%ps_implicit_params%neumann_directions, &
826 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
827 poisson_env%implicit_env%dct_env%dests_expand, &
828 poisson_env%implicit_env%dct_env%srcs_expand, &
829 poisson_env%implicit_env%dct_env%flipg_stat, &
830 poisson_env%implicit_env%dct_env%bounds_shftd, &
831 density, rho_core=rho_core)
832 END SELECT
833 END IF
834
835 CALL pw_pool%create_pw(rhor)
836 CALL pw_pool%create_pw(vhartree_rs)
837 CALL pw_transfer(density, rhor)
838
839 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
840 CASE (periodic_bc)
841 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
842 ehartree=ehartree)
843 CASE (neumann_bc)
844 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
845 ehartree=ehartree)
846 CASE (mixed_periodic_bc)
847 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
848 electric_enthalpy=ehartree)
849 CASE (mixed_bc)
850 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
851 electric_enthalpy=ehartree)
852 END SELECT
853
854 IF (PRESENT(aux_density)) THEN
855 CALL pw_transfer(aux_density, rhor)
856 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
857 END IF
858
859 CALL pw_transfer(vhartree_rs, vhartree)
860
861 CALL pw_pool%give_back_pw(rhor)
862 CALL pw_pool%give_back_pw(vhartree_rs)
863
864 CASE DEFAULT
865 CALL cp_abort(__location__, &
866 "unknown poisson method "// &
867 cp_to_string(poisson_env%green_fft%method))
868 END SELECT
869
870 CASE (use_rs_grid)
871
872 CALL pw_pool%create_pw(rhor)
873 CALL pw_transfer(density, rhor)
874 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
875 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
876 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
877 CALL pw_transfer(rhor, vhartree)
878 IF (PRESENT(ehartree)) THEN
879 IF (PRESENT(aux_density)) THEN
880 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
881 ELSE
882 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
883 END IF
884 END IF
885 IF (PRESENT(h_stress)) THEN
886 CALL pw_transfer(rhor, rhog)
887 IF (PRESENT(aux_density)) THEN
888 CALL pw_transfer(aux_density, rhor)
889 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
890 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
891 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
892 CALL pw_transfer(rhor, rhog_aux)
893 END IF
894 END IF
895 CALL pw_pool%give_back_pw(rhor)
896
897 END SELECT
898
899 IF (PRESENT(aux_density)) THEN
900 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress)
901 ELSE
902 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress)
903 END IF
904
905 CALL pw_pool%give_back_pw(rhog)
906 IF (PRESENT(aux_density)) THEN
907 CALL pw_pool%give_back_pw(rhog_aux)
908 END IF
909
910 CALL timestop(handle)
911
912 END SUBROUTINE pw_poisson_solve_v_nodv_r3d_rs_r3d_rs
913! **************************************************************************************************
914!> \brief Solve Poisson equation in a plane wave basis set
915!> Obtains electrostatic potential and its derivatives with respect to r
916!> from the density
917!> \param poisson_env ...
918!> \param density ...
919!> \param ehartree ...
920!> \param vhartree ...
921!> \param h_stress ...
922!> \param rho_core ...
923!> \param greenfn ...
924!> \param aux_density Hartree energy and stress tensor between 2 different densities
925!> \par History
926!> JGH (13-Mar-2001) : completely revised
927!> \author apsi
928! **************************************************************************************************
929 SUBROUTINE pw_poisson_solve_v_nodv_r3d_rs_c1d_gs (poisson_env, density, ehartree, vhartree, &
930 h_stress, rho_core, greenfn, aux_density)
931
932 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
933 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
934 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
935 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: vhartree
936 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
937 OPTIONAL :: h_stress
938 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
939 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
940
941 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
942
943 INTEGER :: handle
944 LOGICAL :: has_dielectric
945 TYPE(pw_grid_type), POINTER :: pw_grid
946 TYPE(pw_pool_type), POINTER :: pw_pool
947 TYPE(pw_r3d_rs_type) :: &
948 rhor, vhartree_rs
949 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
950
951 CALL timeset(routinen, handle)
952
953 CALL pw_poisson_rebuild(poisson_env, density)
954
955 has_dielectric = poisson_env%parameters%has_dielectric
956
957 ! point pw
958 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
959 pw_grid => pw_pool%pw_grid
960 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) &
961 cpabort("vhartree has a different grid than the poisson solver")
962 ! density in G space
963 CALL pw_pool%create_pw(rhog)
964 IF (PRESENT(aux_density)) THEN
965 CALL pw_pool%create_pw(rhog_aux)
966 END IF
967
968 SELECT CASE (poisson_env%used_grid)
969 CASE (use_gs_grid)
970
971 SELECT CASE (poisson_env%green_fft%method)
972 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
973
974 CALL pw_transfer(density, rhog)
975 IF (PRESENT(aux_density)) THEN
976 CALL pw_transfer(aux_density, rhog_aux)
977 END IF
978 IF (PRESENT(greenfn)) THEN
979 influence_fn = greenfn
980 ELSE
981 influence_fn = poisson_env%green_fft%influence_fn
982 END IF
983 CALL pw_multiply_with(rhog, influence_fn)
984 IF (PRESENT(aux_density)) THEN
985 CALL pw_multiply_with(rhog_aux, influence_fn)
986 END IF
987 CALL pw_transfer(rhog, vhartree)
988 IF (PRESENT(ehartree)) THEN
989 IF (PRESENT(aux_density)) THEN
990 CALL pw_transfer(aux_density, rhog)
991 ehartree = 0.5_dp*pw_integral_ab(rhog, vhartree)
992 ELSE
993 CALL pw_transfer(density, rhog)
994 ehartree = 0.5_dp*pw_integral_ab(rhog, vhartree)
995 END IF
996 END IF
997
998 CASE (ps_implicit)
999 IF (PRESENT(h_stress)) THEN
1000 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
1001 END IF
1002
1003 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
1004 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1005 CASE (periodic_bc, mixed_periodic_bc)
1006 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1007 poisson_env%diel_rs_grid, &
1008 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1009 density, rho_core=rho_core)
1010 CASE (neumann_bc, mixed_bc)
1011 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1012 poisson_env%diel_rs_grid, &
1013 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1014 poisson_env%dct_pw_grid, &
1015 poisson_env%parameters%ps_implicit_params%neumann_directions, &
1016 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
1017 poisson_env%implicit_env%dct_env%dests_expand, &
1018 poisson_env%implicit_env%dct_env%srcs_expand, &
1019 poisson_env%implicit_env%dct_env%flipg_stat, &
1020 poisson_env%implicit_env%dct_env%bounds_shftd, &
1021 density, rho_core=rho_core)
1022 END SELECT
1023 END IF
1024
1025 CALL pw_pool%create_pw(rhor)
1026 CALL pw_pool%create_pw(vhartree_rs)
1027 CALL pw_transfer(density, rhor)
1028
1029 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1030 CASE (periodic_bc)
1031 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
1032 ehartree=ehartree)
1033 CASE (neumann_bc)
1034 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
1035 ehartree=ehartree)
1036 CASE (mixed_periodic_bc)
1037 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
1038 electric_enthalpy=ehartree)
1039 CASE (mixed_bc)
1040 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
1041 electric_enthalpy=ehartree)
1042 END SELECT
1043
1044 IF (PRESENT(aux_density)) THEN
1045 CALL pw_transfer(aux_density, rhor)
1046 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
1047 END IF
1048
1049 CALL pw_transfer(vhartree_rs, vhartree)
1050
1051 CALL pw_pool%give_back_pw(rhor)
1052 CALL pw_pool%give_back_pw(vhartree_rs)
1053
1054 CASE DEFAULT
1055 CALL cp_abort(__location__, &
1056 "unknown poisson method "// &
1057 cp_to_string(poisson_env%green_fft%method))
1058 END SELECT
1059
1060 CASE (use_rs_grid)
1061
1062 CALL pw_pool%create_pw(rhor)
1063 CALL pw_transfer(density, rhor)
1064 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1065 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1066 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1067 CALL pw_transfer(rhor, vhartree)
1068 IF (PRESENT(ehartree)) THEN
1069 IF (PRESENT(aux_density)) THEN
1070 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhor)
1071 ELSE
1072 ehartree = 0.5_dp*pw_integral_ab(density, rhor)
1073 END IF
1074 END IF
1075 IF (PRESENT(h_stress)) THEN
1076 CALL pw_transfer(rhor, rhog)
1077 IF (PRESENT(aux_density)) THEN
1078 CALL pw_transfer(aux_density, rhor)
1079 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1080 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1081 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1082 CALL pw_transfer(rhor, rhog_aux)
1083 END IF
1084 END IF
1085 CALL pw_pool%give_back_pw(rhor)
1086
1087 END SELECT
1088
1089 IF (PRESENT(aux_density)) THEN
1090 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress)
1091 ELSE
1092 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress)
1093 END IF
1094
1095 CALL pw_pool%give_back_pw(rhog)
1096 IF (PRESENT(aux_density)) THEN
1097 CALL pw_pool%give_back_pw(rhog_aux)
1098 END IF
1099
1100 CALL timestop(handle)
1101
1102 END SUBROUTINE pw_poisson_solve_v_nodv_r3d_rs_c1d_gs
1103! **************************************************************************************************
1104!> \brief Solve Poisson equation in a plane wave basis set
1105!> Obtains electrostatic potential and its derivatives with respect to r
1106!> from the density
1107!> \param poisson_env ...
1108!> \param density ...
1109!> \param ehartree ...
1110!> \param vhartree ...
1111!> \param h_stress ...
1112!> \param rho_core ...
1113!> \param greenfn ...
1114!> \param aux_density Hartree energy and stress tensor between 2 different densities
1115!> \par History
1116!> JGH (13-Mar-2001) : completely revised
1117!> \author apsi
1118! **************************************************************************************************
1119 SUBROUTINE pw_poisson_solve_v_nodv_c1d_gs_r3d_rs (poisson_env, density, ehartree, vhartree, &
1120 h_stress, rho_core, greenfn, aux_density)
1121
1122 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
1123 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
1124 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
1125 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: vhartree
1126 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
1127 OPTIONAL :: h_stress
1128 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
1129 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
1130
1131 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
1132
1133 INTEGER :: handle
1134 LOGICAL :: has_dielectric
1135 TYPE(pw_grid_type), POINTER :: pw_grid
1136 TYPE(pw_pool_type), POINTER :: pw_pool
1137 TYPE(pw_r3d_rs_type) :: &
1138 rhor, vhartree_rs
1139 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
1140
1141 CALL timeset(routinen, handle)
1142
1143 CALL pw_poisson_rebuild(poisson_env, density)
1144
1145 has_dielectric = poisson_env%parameters%has_dielectric
1146
1147 ! point pw
1148 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
1149 pw_grid => pw_pool%pw_grid
1150 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) &
1151 cpabort("vhartree has a different grid than the poisson solver")
1152 ! density in G space
1153 CALL pw_pool%create_pw(rhog)
1154 IF (PRESENT(aux_density)) THEN
1155 CALL pw_pool%create_pw(rhog_aux)
1156 END IF
1157
1158 SELECT CASE (poisson_env%used_grid)
1159 CASE (use_gs_grid)
1160
1161 SELECT CASE (poisson_env%green_fft%method)
1162 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
1163
1164 CALL pw_transfer(density, rhog)
1165 IF (PRESENT(aux_density)) THEN
1166 CALL pw_transfer(aux_density, rhog_aux)
1167 END IF
1168 IF (PRESENT(greenfn)) THEN
1169 influence_fn = greenfn
1170 ELSE
1171 influence_fn = poisson_env%green_fft%influence_fn
1172 END IF
1173 CALL pw_multiply_with(rhog, influence_fn)
1174 IF (PRESENT(aux_density)) THEN
1175 CALL pw_multiply_with(rhog_aux, influence_fn)
1176 END IF
1177 CALL pw_transfer(rhog, vhartree)
1178 IF (PRESENT(ehartree)) THEN
1179 IF (PRESENT(aux_density)) THEN
1180 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhog)
1181 ELSE
1182 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
1183 END IF
1184 END IF
1185
1186 CASE (ps_implicit)
1187 IF (PRESENT(h_stress)) THEN
1188 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
1189 END IF
1190
1191 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
1192 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1193 CASE (periodic_bc, mixed_periodic_bc)
1194 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1195 poisson_env%diel_rs_grid, &
1196 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1197 density, rho_core=rho_core)
1198 CASE (neumann_bc, mixed_bc)
1199 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1200 poisson_env%diel_rs_grid, &
1201 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1202 poisson_env%dct_pw_grid, &
1203 poisson_env%parameters%ps_implicit_params%neumann_directions, &
1204 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
1205 poisson_env%implicit_env%dct_env%dests_expand, &
1206 poisson_env%implicit_env%dct_env%srcs_expand, &
1207 poisson_env%implicit_env%dct_env%flipg_stat, &
1208 poisson_env%implicit_env%dct_env%bounds_shftd, &
1209 density, rho_core=rho_core)
1210 END SELECT
1211 END IF
1212
1213 CALL pw_pool%create_pw(rhor)
1214 CALL pw_pool%create_pw(vhartree_rs)
1215 CALL pw_transfer(density, rhor)
1216
1217 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1218 CASE (periodic_bc)
1219 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
1220 ehartree=ehartree)
1221 CASE (neumann_bc)
1222 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
1223 ehartree=ehartree)
1224 CASE (mixed_periodic_bc)
1225 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
1226 electric_enthalpy=ehartree)
1227 CASE (mixed_bc)
1228 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
1229 electric_enthalpy=ehartree)
1230 END SELECT
1231
1232 IF (PRESENT(aux_density)) THEN
1233 CALL pw_transfer(aux_density, rhor)
1234 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
1235 END IF
1236
1237 CALL pw_transfer(vhartree_rs, vhartree)
1238
1239 CALL pw_pool%give_back_pw(rhor)
1240 CALL pw_pool%give_back_pw(vhartree_rs)
1241
1242 CASE DEFAULT
1243 CALL cp_abort(__location__, &
1244 "unknown poisson method "// &
1245 cp_to_string(poisson_env%green_fft%method))
1246 END SELECT
1247
1248 CASE (use_rs_grid)
1249
1250 CALL pw_pool%create_pw(rhor)
1251 CALL pw_transfer(density, rhor)
1252 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1253 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1254 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1255 CALL pw_transfer(rhor, vhartree)
1256 IF (PRESENT(ehartree)) THEN
1257 IF (PRESENT(aux_density)) THEN
1258 CALL pw_transfer(vhartree, rhog)
1259 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhog)
1260 ELSE
1261 CALL pw_transfer(vhartree, rhog)
1262 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
1263 END IF
1264 END IF
1265 IF (PRESENT(h_stress)) THEN
1266 CALL pw_transfer(rhor, rhog)
1267 IF (PRESENT(aux_density)) THEN
1268 CALL pw_transfer(aux_density, rhor)
1269 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1270 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1271 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1272 CALL pw_transfer(rhor, rhog_aux)
1273 END IF
1274 END IF
1275 CALL pw_pool%give_back_pw(rhor)
1276
1277 END SELECT
1278
1279 IF (PRESENT(aux_density)) THEN
1280 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress)
1281 ELSE
1282 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress)
1283 END IF
1284
1285 CALL pw_pool%give_back_pw(rhog)
1286 IF (PRESENT(aux_density)) THEN
1287 CALL pw_pool%give_back_pw(rhog_aux)
1288 END IF
1289
1290 CALL timestop(handle)
1291
1292 END SUBROUTINE pw_poisson_solve_v_nodv_c1d_gs_r3d_rs
1293! **************************************************************************************************
1294!> \brief Solve Poisson equation in a plane wave basis set
1295!> Obtains electrostatic potential and its derivatives with respect to r
1296!> from the density
1297!> \param poisson_env ...
1298!> \param density ...
1299!> \param ehartree ...
1300!> \param vhartree ...
1301!> \param h_stress ...
1302!> \param rho_core ...
1303!> \param greenfn ...
1304!> \param aux_density Hartree energy and stress tensor between 2 different densities
1305!> \par History
1306!> JGH (13-Mar-2001) : completely revised
1307!> \author apsi
1308! **************************************************************************************************
1309 SUBROUTINE pw_poisson_solve_v_nodv_c1d_gs_c1d_gs (poisson_env, density, ehartree, vhartree, &
1310 h_stress, rho_core, greenfn, aux_density)
1311
1312 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
1313 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
1314 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
1315 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: vhartree
1316 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
1317 OPTIONAL :: h_stress
1318 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
1319 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
1320
1321 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
1322
1323 INTEGER :: handle
1324 LOGICAL :: has_dielectric
1325 TYPE(pw_grid_type), POINTER :: pw_grid
1326 TYPE(pw_pool_type), POINTER :: pw_pool
1327 TYPE(pw_r3d_rs_type) :: &
1328 rhor, vhartree_rs
1329 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
1330
1331 CALL timeset(routinen, handle)
1332
1333 CALL pw_poisson_rebuild(poisson_env, density)
1334
1335 has_dielectric = poisson_env%parameters%has_dielectric
1336
1337 ! point pw
1338 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
1339 pw_grid => pw_pool%pw_grid
1340 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) &
1341 cpabort("vhartree has a different grid than the poisson solver")
1342 ! density in G space
1343 CALL pw_pool%create_pw(rhog)
1344 IF (PRESENT(aux_density)) THEN
1345 CALL pw_pool%create_pw(rhog_aux)
1346 END IF
1347
1348 SELECT CASE (poisson_env%used_grid)
1349 CASE (use_gs_grid)
1350
1351 SELECT CASE (poisson_env%green_fft%method)
1352 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
1353
1354 CALL pw_transfer(density, rhog)
1355 IF (PRESENT(aux_density)) THEN
1356 CALL pw_transfer(aux_density, rhog_aux)
1357 END IF
1358 IF (PRESENT(greenfn)) THEN
1359 influence_fn = greenfn
1360 ELSE
1361 influence_fn = poisson_env%green_fft%influence_fn
1362 END IF
1363 CALL pw_multiply_with(rhog, influence_fn)
1364 IF (PRESENT(aux_density)) THEN
1365 CALL pw_multiply_with(rhog_aux, influence_fn)
1366 END IF
1367 CALL pw_transfer(rhog, vhartree)
1368 IF (PRESENT(ehartree)) THEN
1369 IF (PRESENT(aux_density)) THEN
1370 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
1371 ELSE
1372 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
1373 END IF
1374 END IF
1375
1376 CASE (ps_implicit)
1377 IF (PRESENT(h_stress)) THEN
1378 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
1379 END IF
1380
1381 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
1382 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1383 CASE (periodic_bc, mixed_periodic_bc)
1384 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1385 poisson_env%diel_rs_grid, &
1386 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1387 density, rho_core=rho_core)
1388 CASE (neumann_bc, mixed_bc)
1389 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1390 poisson_env%diel_rs_grid, &
1391 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1392 poisson_env%dct_pw_grid, &
1393 poisson_env%parameters%ps_implicit_params%neumann_directions, &
1394 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
1395 poisson_env%implicit_env%dct_env%dests_expand, &
1396 poisson_env%implicit_env%dct_env%srcs_expand, &
1397 poisson_env%implicit_env%dct_env%flipg_stat, &
1398 poisson_env%implicit_env%dct_env%bounds_shftd, &
1399 density, rho_core=rho_core)
1400 END SELECT
1401 END IF
1402
1403 CALL pw_pool%create_pw(rhor)
1404 CALL pw_pool%create_pw(vhartree_rs)
1405 CALL pw_transfer(density, rhor)
1406
1407 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1408 CASE (periodic_bc)
1409 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
1410 ehartree=ehartree)
1411 CASE (neumann_bc)
1412 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
1413 ehartree=ehartree)
1414 CASE (mixed_periodic_bc)
1415 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
1416 electric_enthalpy=ehartree)
1417 CASE (mixed_bc)
1418 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
1419 electric_enthalpy=ehartree)
1420 END SELECT
1421
1422 IF (PRESENT(aux_density)) THEN
1423 CALL pw_transfer(aux_density, rhor)
1424 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
1425 END IF
1426
1427 CALL pw_transfer(vhartree_rs, vhartree)
1428
1429 CALL pw_pool%give_back_pw(rhor)
1430 CALL pw_pool%give_back_pw(vhartree_rs)
1431
1432 CASE DEFAULT
1433 CALL cp_abort(__location__, &
1434 "unknown poisson method "// &
1435 cp_to_string(poisson_env%green_fft%method))
1436 END SELECT
1437
1438 CASE (use_rs_grid)
1439
1440 CALL pw_pool%create_pw(rhor)
1441 CALL pw_transfer(density, rhor)
1442 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1443 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1444 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1445 CALL pw_transfer(rhor, vhartree)
1446 IF (PRESENT(ehartree)) THEN
1447 IF (PRESENT(aux_density)) THEN
1448 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
1449 ELSE
1450 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
1451 END IF
1452 END IF
1453 IF (PRESENT(h_stress)) THEN
1454 CALL pw_transfer(rhor, rhog)
1455 IF (PRESENT(aux_density)) THEN
1456 CALL pw_transfer(aux_density, rhor)
1457 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1458 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1459 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1460 CALL pw_transfer(rhor, rhog_aux)
1461 END IF
1462 END IF
1463 CALL pw_pool%give_back_pw(rhor)
1464
1465 END SELECT
1466
1467 IF (PRESENT(aux_density)) THEN
1468 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress)
1469 ELSE
1470 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress)
1471 END IF
1472
1473 CALL pw_pool%give_back_pw(rhog)
1474 IF (PRESENT(aux_density)) THEN
1475 CALL pw_pool%give_back_pw(rhog_aux)
1476 END IF
1477
1478 CALL timestop(handle)
1479
1480 END SUBROUTINE pw_poisson_solve_v_nodv_c1d_gs_c1d_gs
1481
1482! **************************************************************************************************
1483!> \brief Solve Poisson equation in a plane wave basis set
1484!> Obtains electrostatic potential and its derivatives with respect to r
1485!> from the density
1486!> \param poisson_env ...
1487!> \param density ...
1488!> \param ehartree ...
1489!> \param dvhartree ...
1490!> \param h_stress ...
1491!> \param rho_core ...
1492!> \param greenfn ...
1493!> \param aux_density Hartree energy and stress tensor between 2 different densities
1494!> \par History
1495!> JGH (13-Mar-2001) : completely revised
1496!> \author apsi
1497! **************************************************************************************************
1498 SUBROUTINE pw_poisson_solve_nov_dv_r3d_rs_r3d_rs (poisson_env, density, ehartree, &
1499 dvhartree, h_stress, rho_core, greenfn, aux_density)
1500
1501 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
1502 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
1503 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
1504 TYPE(pw_r3d_rs_type), DIMENSION(3) :: dvhartree
1505 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
1506 OPTIONAL :: h_stress
1507 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
1508 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
1509
1510 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
1511
1512 INTEGER :: handle
1513 LOGICAL :: has_dielectric
1514 TYPE(pw_grid_type), POINTER :: pw_grid
1515 TYPE(pw_pool_type), POINTER :: pw_pool
1516 TYPE(pw_r3d_rs_type) :: &
1517 rhor, vhartree_rs
1518 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux, tmpg
1519
1520 CALL timeset(routinen, handle)
1521
1522 CALL pw_poisson_rebuild(poisson_env, density)
1523
1524 has_dielectric = poisson_env%parameters%has_dielectric
1525
1526 ! point pw
1527 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
1528 pw_grid => pw_pool%pw_grid
1529 ! density in G space
1530 CALL pw_pool%create_pw(rhog)
1531 IF (PRESENT(aux_density)) THEN
1532 CALL pw_pool%create_pw(rhog_aux)
1533 END IF
1534
1535 SELECT CASE (poisson_env%used_grid)
1536 CASE (use_gs_grid)
1537
1538 SELECT CASE (poisson_env%green_fft%method)
1539 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
1540
1541 CALL pw_transfer(density, rhog)
1542 IF (PRESENT(aux_density)) THEN
1543 CALL pw_transfer(aux_density, rhog_aux)
1544 END IF
1545 IF (PRESENT(ehartree)) THEN
1546 CALL pw_pool%create_pw(tmpg)
1547 CALL pw_copy(rhog, tmpg)
1548 END IF
1549 IF (PRESENT(greenfn)) THEN
1550 influence_fn = greenfn
1551 ELSE
1552 influence_fn = poisson_env%green_fft%influence_fn
1553 END IF
1554 CALL pw_multiply_with(rhog, influence_fn)
1555 IF (PRESENT(aux_density)) THEN
1556 CALL pw_multiply_with(rhog_aux, influence_fn)
1557 rhog_aux%array(:) = rhog_aux%array(:)*influence_fn%array(:)
1558 END IF
1559 IF (PRESENT(ehartree)) THEN
1560 IF (PRESENT(aux_density)) THEN
1561 ehartree = 0.5_dp*pw_integral_ab(rhog_aux, tmpg)
1562 ELSE
1563 ehartree = 0.5_dp*pw_integral_ab(rhog, tmpg)
1564 END IF
1565 CALL pw_pool%give_back_pw(tmpg)
1566 END IF
1567
1568 CASE (ps_implicit)
1569 IF (PRESENT(h_stress)) THEN
1570 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
1571 END IF
1572
1573 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
1574 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1575 CASE (periodic_bc, mixed_periodic_bc)
1576 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1577 poisson_env%diel_rs_grid, &
1578 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1579 density, rho_core=rho_core)
1580 CASE (neumann_bc, mixed_bc)
1581 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1582 poisson_env%diel_rs_grid, &
1583 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1584 poisson_env%dct_pw_grid, &
1585 poisson_env%parameters%ps_implicit_params%neumann_directions, &
1586 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
1587 poisson_env%implicit_env%dct_env%dests_expand, &
1588 poisson_env%implicit_env%dct_env%srcs_expand, &
1589 poisson_env%implicit_env%dct_env%flipg_stat, &
1590 poisson_env%implicit_env%dct_env%bounds_shftd, &
1591 density, rho_core=rho_core)
1592 END SELECT
1593 END IF
1594
1595 CALL pw_pool%create_pw(rhor)
1596 CALL pw_pool%create_pw(vhartree_rs)
1597 CALL pw_transfer(density, rhor)
1598
1599 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1600 CASE (periodic_bc)
1601 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
1602 ehartree=ehartree)
1603 CASE (neumann_bc)
1604 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
1605 ehartree=ehartree)
1606 CASE (mixed_periodic_bc)
1607 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
1608 electric_enthalpy=ehartree)
1609 CASE (mixed_bc)
1610 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
1611 electric_enthalpy=ehartree)
1612 END SELECT
1613
1614 CALL pw_transfer(rhor, rhog)
1615
1616 IF (PRESENT(aux_density)) THEN
1617 CALL pw_transfer(aux_density, rhor)
1618 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
1619 END IF
1620
1621 CALL pw_pool%give_back_pw(rhor)
1622 CALL pw_pool%give_back_pw(vhartree_rs)
1623
1624 CASE DEFAULT
1625 CALL cp_abort(__location__, &
1626 "unknown poisson method "// &
1627 cp_to_string(poisson_env%green_fft%method))
1628 END SELECT
1629
1630 CASE (use_rs_grid)
1631
1632 CALL pw_pool%create_pw(rhor)
1633 CALL pw_transfer(density, rhor)
1634 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1635 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1636 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1637 CALL pw_transfer(rhor, rhog)
1638 IF (PRESENT(ehartree)) THEN
1639 ehartree = 0.5_dp*pw_integral_ab(density, rhor)
1640 END IF
1641 CALL pw_pool%give_back_pw(rhor)
1642
1643 END SELECT
1644
1645 IF (PRESENT(aux_density)) THEN
1646 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
1647 ELSE
1648 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
1649 END IF
1650
1651 CALL pw_pool%give_back_pw(rhog)
1652 IF (PRESENT(aux_density)) THEN
1653 CALL pw_pool%give_back_pw(rhog_aux)
1654 END IF
1655
1656 CALL timestop(handle)
1657
1658 END SUBROUTINE pw_poisson_solve_nov_dv_r3d_rs_r3d_rs
1659! **************************************************************************************************
1660!> \brief Solve Poisson equation in a plane wave basis set
1661!> Obtains electrostatic potential and its derivatives with respect to r
1662!> from the density
1663!> \param poisson_env ...
1664!> \param density ...
1665!> \param ehartree ...
1666!> \param dvhartree ...
1667!> \param h_stress ...
1668!> \param rho_core ...
1669!> \param greenfn ...
1670!> \param aux_density Hartree energy and stress tensor between 2 different densities
1671!> \par History
1672!> JGH (13-Mar-2001) : completely revised
1673!> \author apsi
1674! **************************************************************************************************
1675 SUBROUTINE pw_poisson_solve_nov_dv_r3d_rs_c1d_gs (poisson_env, density, ehartree, &
1676 dvhartree, h_stress, rho_core, greenfn, aux_density)
1677
1678 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
1679 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
1680 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
1681 TYPE(pw_c1d_gs_type), DIMENSION(3) :: dvhartree
1682 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
1683 OPTIONAL :: h_stress
1684 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
1685 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
1686
1687 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
1688
1689 INTEGER :: handle
1690 LOGICAL :: has_dielectric
1691 TYPE(pw_grid_type), POINTER :: pw_grid
1692 TYPE(pw_pool_type), POINTER :: pw_pool
1693 TYPE(pw_r3d_rs_type) :: &
1694 rhor, vhartree_rs
1695 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux, tmpg
1696
1697 CALL timeset(routinen, handle)
1698
1699 CALL pw_poisson_rebuild(poisson_env, density)
1700
1701 has_dielectric = poisson_env%parameters%has_dielectric
1702
1703 ! point pw
1704 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
1705 pw_grid => pw_pool%pw_grid
1706 ! density in G space
1707 CALL pw_pool%create_pw(rhog)
1708 IF (PRESENT(aux_density)) THEN
1709 CALL pw_pool%create_pw(rhog_aux)
1710 END IF
1711
1712 SELECT CASE (poisson_env%used_grid)
1713 CASE (use_gs_grid)
1714
1715 SELECT CASE (poisson_env%green_fft%method)
1716 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
1717
1718 CALL pw_transfer(density, rhog)
1719 IF (PRESENT(aux_density)) THEN
1720 CALL pw_transfer(aux_density, rhog_aux)
1721 END IF
1722 IF (PRESENT(ehartree)) THEN
1723 CALL pw_pool%create_pw(tmpg)
1724 CALL pw_copy(rhog, tmpg)
1725 END IF
1726 IF (PRESENT(greenfn)) THEN
1727 influence_fn = greenfn
1728 ELSE
1729 influence_fn = poisson_env%green_fft%influence_fn
1730 END IF
1731 CALL pw_multiply_with(rhog, influence_fn)
1732 IF (PRESENT(aux_density)) THEN
1733 CALL pw_multiply_with(rhog_aux, influence_fn)
1734 rhog_aux%array(:) = rhog_aux%array(:)*influence_fn%array(:)
1735 END IF
1736 IF (PRESENT(ehartree)) THEN
1737 IF (PRESENT(aux_density)) THEN
1738 ehartree = 0.5_dp*pw_integral_ab(rhog_aux, tmpg)
1739 ELSE
1740 ehartree = 0.5_dp*pw_integral_ab(rhog, tmpg)
1741 END IF
1742 CALL pw_pool%give_back_pw(tmpg)
1743 END IF
1744
1745 CASE (ps_implicit)
1746 IF (PRESENT(h_stress)) THEN
1747 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
1748 END IF
1749
1750 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
1751 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1752 CASE (periodic_bc, mixed_periodic_bc)
1753 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1754 poisson_env%diel_rs_grid, &
1755 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1756 density, rho_core=rho_core)
1757 CASE (neumann_bc, mixed_bc)
1758 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1759 poisson_env%diel_rs_grid, &
1760 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1761 poisson_env%dct_pw_grid, &
1762 poisson_env%parameters%ps_implicit_params%neumann_directions, &
1763 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
1764 poisson_env%implicit_env%dct_env%dests_expand, &
1765 poisson_env%implicit_env%dct_env%srcs_expand, &
1766 poisson_env%implicit_env%dct_env%flipg_stat, &
1767 poisson_env%implicit_env%dct_env%bounds_shftd, &
1768 density, rho_core=rho_core)
1769 END SELECT
1770 END IF
1771
1772 CALL pw_pool%create_pw(rhor)
1773 CALL pw_pool%create_pw(vhartree_rs)
1774 CALL pw_transfer(density, rhor)
1775
1776 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1777 CASE (periodic_bc)
1778 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
1779 ehartree=ehartree)
1780 CASE (neumann_bc)
1781 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
1782 ehartree=ehartree)
1783 CASE (mixed_periodic_bc)
1784 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
1785 electric_enthalpy=ehartree)
1786 CASE (mixed_bc)
1787 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
1788 electric_enthalpy=ehartree)
1789 END SELECT
1790
1791 CALL pw_transfer(rhor, rhog)
1792
1793 IF (PRESENT(aux_density)) THEN
1794 CALL pw_transfer(aux_density, rhor)
1795 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
1796 END IF
1797
1798 CALL pw_pool%give_back_pw(rhor)
1799 CALL pw_pool%give_back_pw(vhartree_rs)
1800
1801 CASE DEFAULT
1802 CALL cp_abort(__location__, &
1803 "unknown poisson method "// &
1804 cp_to_string(poisson_env%green_fft%method))
1805 END SELECT
1806
1807 CASE (use_rs_grid)
1808
1809 CALL pw_pool%create_pw(rhor)
1810 CALL pw_transfer(density, rhor)
1811 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1812 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1813 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1814 CALL pw_transfer(rhor, rhog)
1815 IF (PRESENT(ehartree)) THEN
1816 ehartree = 0.5_dp*pw_integral_ab(density, rhor)
1817 END IF
1818 CALL pw_pool%give_back_pw(rhor)
1819
1820 END SELECT
1821
1822 IF (PRESENT(aux_density)) THEN
1823 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
1824 ELSE
1825 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
1826 END IF
1827
1828 CALL pw_pool%give_back_pw(rhog)
1829 IF (PRESENT(aux_density)) THEN
1830 CALL pw_pool%give_back_pw(rhog_aux)
1831 END IF
1832
1833 CALL timestop(handle)
1834
1835 END SUBROUTINE pw_poisson_solve_nov_dv_r3d_rs_c1d_gs
1836! **************************************************************************************************
1837!> \brief Solve Poisson equation in a plane wave basis set
1838!> Obtains electrostatic potential and its derivatives with respect to r
1839!> from the density
1840!> \param poisson_env ...
1841!> \param density ...
1842!> \param ehartree ...
1843!> \param dvhartree ...
1844!> \param h_stress ...
1845!> \param rho_core ...
1846!> \param greenfn ...
1847!> \param aux_density Hartree energy and stress tensor between 2 different densities
1848!> \par History
1849!> JGH (13-Mar-2001) : completely revised
1850!> \author apsi
1851! **************************************************************************************************
1852 SUBROUTINE pw_poisson_solve_nov_dv_c1d_gs_r3d_rs (poisson_env, density, ehartree, &
1853 dvhartree, h_stress, rho_core, greenfn, aux_density)
1854
1855 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
1856 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
1857 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
1858 TYPE(pw_r3d_rs_type), DIMENSION(3) :: dvhartree
1859 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
1860 OPTIONAL :: h_stress
1861 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
1862 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
1863
1864 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
1865
1866 INTEGER :: handle
1867 LOGICAL :: has_dielectric
1868 TYPE(pw_grid_type), POINTER :: pw_grid
1869 TYPE(pw_pool_type), POINTER :: pw_pool
1870 TYPE(pw_r3d_rs_type) :: &
1871 rhor, vhartree_rs
1872 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux, tmpg
1873
1874 CALL timeset(routinen, handle)
1875
1876 CALL pw_poisson_rebuild(poisson_env, density)
1877
1878 has_dielectric = poisson_env%parameters%has_dielectric
1879
1880 ! point pw
1881 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
1882 pw_grid => pw_pool%pw_grid
1883 ! density in G space
1884 CALL pw_pool%create_pw(rhog)
1885 IF (PRESENT(aux_density)) THEN
1886 CALL pw_pool%create_pw(rhog_aux)
1887 END IF
1888
1889 SELECT CASE (poisson_env%used_grid)
1890 CASE (use_gs_grid)
1891
1892 SELECT CASE (poisson_env%green_fft%method)
1893 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
1894
1895 CALL pw_transfer(density, rhog)
1896 IF (PRESENT(aux_density)) THEN
1897 CALL pw_transfer(aux_density, rhog_aux)
1898 END IF
1899 IF (PRESENT(ehartree)) THEN
1900 CALL pw_pool%create_pw(tmpg)
1901 CALL pw_copy(rhog, tmpg)
1902 END IF
1903 IF (PRESENT(greenfn)) THEN
1904 influence_fn = greenfn
1905 ELSE
1906 influence_fn = poisson_env%green_fft%influence_fn
1907 END IF
1908 CALL pw_multiply_with(rhog, influence_fn)
1909 IF (PRESENT(aux_density)) THEN
1910 CALL pw_multiply_with(rhog_aux, influence_fn)
1911 rhog_aux%array(:) = rhog_aux%array(:)*influence_fn%array(:)
1912 END IF
1913 IF (PRESENT(ehartree)) THEN
1914 IF (PRESENT(aux_density)) THEN
1915 ehartree = 0.5_dp*pw_integral_ab(rhog_aux, tmpg)
1916 ELSE
1917 ehartree = 0.5_dp*pw_integral_ab(rhog, tmpg)
1918 END IF
1919 CALL pw_pool%give_back_pw(tmpg)
1920 END IF
1921
1922 CASE (ps_implicit)
1923 IF (PRESENT(h_stress)) THEN
1924 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
1925 END IF
1926
1927 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
1928 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1929 CASE (periodic_bc, mixed_periodic_bc)
1930 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1931 poisson_env%diel_rs_grid, &
1932 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1933 density, rho_core=rho_core)
1934 CASE (neumann_bc, mixed_bc)
1935 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1936 poisson_env%diel_rs_grid, &
1937 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1938 poisson_env%dct_pw_grid, &
1939 poisson_env%parameters%ps_implicit_params%neumann_directions, &
1940 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
1941 poisson_env%implicit_env%dct_env%dests_expand, &
1942 poisson_env%implicit_env%dct_env%srcs_expand, &
1943 poisson_env%implicit_env%dct_env%flipg_stat, &
1944 poisson_env%implicit_env%dct_env%bounds_shftd, &
1945 density, rho_core=rho_core)
1946 END SELECT
1947 END IF
1948
1949 CALL pw_pool%create_pw(rhor)
1950 CALL pw_pool%create_pw(vhartree_rs)
1951 CALL pw_transfer(density, rhor)
1952
1953 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1954 CASE (periodic_bc)
1955 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
1956 ehartree=ehartree)
1957 CASE (neumann_bc)
1958 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
1959 ehartree=ehartree)
1960 CASE (mixed_periodic_bc)
1961 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
1962 electric_enthalpy=ehartree)
1963 CASE (mixed_bc)
1964 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
1965 electric_enthalpy=ehartree)
1966 END SELECT
1967
1968 CALL pw_transfer(rhor, rhog)
1969
1970 IF (PRESENT(aux_density)) THEN
1971 CALL pw_transfer(aux_density, rhor)
1972 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
1973 END IF
1974
1975 CALL pw_pool%give_back_pw(rhor)
1976 CALL pw_pool%give_back_pw(vhartree_rs)
1977
1978 CASE DEFAULT
1979 CALL cp_abort(__location__, &
1980 "unknown poisson method "// &
1981 cp_to_string(poisson_env%green_fft%method))
1982 END SELECT
1983
1984 CASE (use_rs_grid)
1985
1986 CALL pw_pool%create_pw(rhor)
1987 CALL pw_transfer(density, rhor)
1988 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1989 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1990 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1991 CALL pw_transfer(rhor, rhog)
1992 IF (PRESENT(ehartree)) THEN
1993 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
1994 END IF
1995 CALL pw_pool%give_back_pw(rhor)
1996
1997 END SELECT
1998
1999 IF (PRESENT(aux_density)) THEN
2000 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
2001 ELSE
2002 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
2003 END IF
2004
2005 CALL pw_pool%give_back_pw(rhog)
2006 IF (PRESENT(aux_density)) THEN
2007 CALL pw_pool%give_back_pw(rhog_aux)
2008 END IF
2009
2010 CALL timestop(handle)
2011
2012 END SUBROUTINE pw_poisson_solve_nov_dv_c1d_gs_r3d_rs
2013! **************************************************************************************************
2014!> \brief Solve Poisson equation in a plane wave basis set
2015!> Obtains electrostatic potential and its derivatives with respect to r
2016!> from the density
2017!> \param poisson_env ...
2018!> \param density ...
2019!> \param ehartree ...
2020!> \param dvhartree ...
2021!> \param h_stress ...
2022!> \param rho_core ...
2023!> \param greenfn ...
2024!> \param aux_density Hartree energy and stress tensor between 2 different densities
2025!> \par History
2026!> JGH (13-Mar-2001) : completely revised
2027!> \author apsi
2028! **************************************************************************************************
2029 SUBROUTINE pw_poisson_solve_nov_dv_c1d_gs_c1d_gs (poisson_env, density, ehartree, &
2030 dvhartree, h_stress, rho_core, greenfn, aux_density)
2031
2032 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
2033 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
2034 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
2035 TYPE(pw_c1d_gs_type), DIMENSION(3) :: dvhartree
2036 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
2037 OPTIONAL :: h_stress
2038 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
2039 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
2040
2041 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
2042
2043 INTEGER :: handle
2044 LOGICAL :: has_dielectric
2045 TYPE(pw_grid_type), POINTER :: pw_grid
2046 TYPE(pw_pool_type), POINTER :: pw_pool
2047 TYPE(pw_r3d_rs_type) :: &
2048 rhor, vhartree_rs
2049 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux, tmpg
2050
2051 CALL timeset(routinen, handle)
2052
2053 CALL pw_poisson_rebuild(poisson_env, density)
2054
2055 has_dielectric = poisson_env%parameters%has_dielectric
2056
2057 ! point pw
2058 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
2059 pw_grid => pw_pool%pw_grid
2060 ! density in G space
2061 CALL pw_pool%create_pw(rhog)
2062 IF (PRESENT(aux_density)) THEN
2063 CALL pw_pool%create_pw(rhog_aux)
2064 END IF
2065
2066 SELECT CASE (poisson_env%used_grid)
2067 CASE (use_gs_grid)
2068
2069 SELECT CASE (poisson_env%green_fft%method)
2070 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
2071
2072 CALL pw_transfer(density, rhog)
2073 IF (PRESENT(aux_density)) THEN
2074 CALL pw_transfer(aux_density, rhog_aux)
2075 END IF
2076 IF (PRESENT(ehartree)) THEN
2077 CALL pw_pool%create_pw(tmpg)
2078 CALL pw_copy(rhog, tmpg)
2079 END IF
2080 IF (PRESENT(greenfn)) THEN
2081 influence_fn = greenfn
2082 ELSE
2083 influence_fn = poisson_env%green_fft%influence_fn
2084 END IF
2085 CALL pw_multiply_with(rhog, influence_fn)
2086 IF (PRESENT(aux_density)) THEN
2087 CALL pw_multiply_with(rhog_aux, influence_fn)
2088 rhog_aux%array(:) = rhog_aux%array(:)*influence_fn%array(:)
2089 END IF
2090 IF (PRESENT(ehartree)) THEN
2091 IF (PRESENT(aux_density)) THEN
2092 ehartree = 0.5_dp*pw_integral_ab(rhog_aux, tmpg)
2093 ELSE
2094 ehartree = 0.5_dp*pw_integral_ab(rhog, tmpg)
2095 END IF
2096 CALL pw_pool%give_back_pw(tmpg)
2097 END IF
2098
2099 CASE (ps_implicit)
2100 IF (PRESENT(h_stress)) THEN
2101 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
2102 END IF
2103
2104 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
2105 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2106 CASE (periodic_bc, mixed_periodic_bc)
2107 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2108 poisson_env%diel_rs_grid, &
2109 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2110 density, rho_core=rho_core)
2111 CASE (neumann_bc, mixed_bc)
2112 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2113 poisson_env%diel_rs_grid, &
2114 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2115 poisson_env%dct_pw_grid, &
2116 poisson_env%parameters%ps_implicit_params%neumann_directions, &
2117 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
2118 poisson_env%implicit_env%dct_env%dests_expand, &
2119 poisson_env%implicit_env%dct_env%srcs_expand, &
2120 poisson_env%implicit_env%dct_env%flipg_stat, &
2121 poisson_env%implicit_env%dct_env%bounds_shftd, &
2122 density, rho_core=rho_core)
2123 END SELECT
2124 END IF
2125
2126 CALL pw_pool%create_pw(rhor)
2127 CALL pw_pool%create_pw(vhartree_rs)
2128 CALL pw_transfer(density, rhor)
2129
2130 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2131 CASE (periodic_bc)
2132 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
2133 ehartree=ehartree)
2134 CASE (neumann_bc)
2135 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
2136 ehartree=ehartree)
2137 CASE (mixed_periodic_bc)
2138 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
2139 electric_enthalpy=ehartree)
2140 CASE (mixed_bc)
2141 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
2142 electric_enthalpy=ehartree)
2143 END SELECT
2144
2145 CALL pw_transfer(rhor, rhog)
2146
2147 IF (PRESENT(aux_density)) THEN
2148 CALL pw_transfer(aux_density, rhor)
2149 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
2150 END IF
2151
2152 CALL pw_pool%give_back_pw(rhor)
2153 CALL pw_pool%give_back_pw(vhartree_rs)
2154
2155 CASE DEFAULT
2156 CALL cp_abort(__location__, &
2157 "unknown poisson method "// &
2158 cp_to_string(poisson_env%green_fft%method))
2159 END SELECT
2160
2161 CASE (use_rs_grid)
2162
2163 CALL pw_pool%create_pw(rhor)
2164 CALL pw_transfer(density, rhor)
2165 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2166 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2167 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2168 CALL pw_transfer(rhor, rhog)
2169 IF (PRESENT(ehartree)) THEN
2170 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
2171 END IF
2172 CALL pw_pool%give_back_pw(rhor)
2173
2174 END SELECT
2175
2176 IF (PRESENT(aux_density)) THEN
2177 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
2178 ELSE
2179 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
2180 END IF
2181
2182 CALL pw_pool%give_back_pw(rhog)
2183 IF (PRESENT(aux_density)) THEN
2184 CALL pw_pool%give_back_pw(rhog_aux)
2185 END IF
2186
2187 CALL timestop(handle)
2188
2189 END SUBROUTINE pw_poisson_solve_nov_dv_c1d_gs_c1d_gs
2190
2191! **************************************************************************************************
2192!> \brief Solve Poisson equation in a plane wave basis set
2193!> Obtains electrostatic potential and its derivatives with respect to r
2194!> from the density
2195!> \param poisson_env ...
2196!> \param density ...
2197!> \param ehartree ...
2198!> \param vhartree ...
2199!> \param dvhartree ...
2200!> \param h_stress ...
2201!> \param rho_core ...
2202!> \param greenfn ...
2203!> \param aux_density Hartree energy and stress tensor between 2 different densities
2204!> \par History
2205!> JGH (13-Mar-2001) : completely revised
2206!> \author apsi
2207! **************************************************************************************************
2208 SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_r3d_rs_r3d_rs (poisson_env, density, ehartree, vhartree, &
2209 dvhartree, h_stress, rho_core, greenfn, aux_density)
2210
2211 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
2212 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
2213 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
2214 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: vhartree
2215 TYPE(pw_r3d_rs_type), DIMENSION(3) :: dvhartree
2216 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
2217 OPTIONAL :: h_stress
2218 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
2219 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
2220
2221 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
2222
2223 INTEGER :: handle
2224 LOGICAL :: has_dielectric
2225 TYPE(pw_grid_type), POINTER :: pw_grid
2226 TYPE(pw_pool_type), POINTER :: pw_pool
2227 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
2228 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
2229
2230 CALL timeset(routinen, handle)
2231
2232 CALL pw_poisson_rebuild(poisson_env, density)
2233
2234 has_dielectric = poisson_env%parameters%has_dielectric
2235
2236 ! point pw
2237 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
2238 pw_grid => pw_pool%pw_grid
2239 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) &
2240 cpabort("vhartree has a different grid than the poisson solver")
2241 ! density in G space
2242 CALL pw_pool%create_pw(rhog)
2243 IF (PRESENT(aux_density)) THEN
2244 CALL pw_pool%create_pw(rhog_aux)
2245 END IF
2246
2247 SELECT CASE (poisson_env%used_grid)
2248 CASE (use_gs_grid)
2249
2250 SELECT CASE (poisson_env%green_fft%method)
2251 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
2252
2253 CALL pw_transfer(density, rhog)
2254 IF (PRESENT(aux_density)) THEN
2255 CALL pw_transfer(aux_density, rhog_aux)
2256 END IF
2257 IF (PRESENT(greenfn)) THEN
2258 influence_fn = greenfn
2259 ELSE
2260 influence_fn = poisson_env%green_fft%influence_fn
2261 END IF
2262 CALL pw_multiply_with(rhog, influence_fn)
2263 IF (PRESENT(aux_density)) THEN
2264 CALL pw_multiply_with(rhog_aux, influence_fn)
2265 END IF
2266 CALL pw_transfer(rhog, vhartree)
2267 IF (PRESENT(ehartree)) THEN
2268 IF (PRESENT(aux_density)) THEN
2269 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
2270 ELSE
2271 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
2272 END IF
2273 END IF
2274
2275 CASE (ps_implicit)
2276 IF (PRESENT(h_stress)) THEN
2277 CALL cp_abort(__location__, &
2278 "No stress tensor is implemented for the implicit Poisson solver.")
2279 END IF
2280
2281 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
2282 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2283 CASE (periodic_bc, mixed_periodic_bc)
2284 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2285 poisson_env%diel_rs_grid, &
2286 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2287 density, rho_core=rho_core)
2288 CASE (neumann_bc, mixed_bc)
2289 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2290 poisson_env%diel_rs_grid, &
2291 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2292 poisson_env%dct_pw_grid, &
2293 poisson_env%parameters%ps_implicit_params%neumann_directions, &
2294 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
2295 poisson_env%implicit_env%dct_env%dests_expand, &
2296 poisson_env%implicit_env%dct_env%srcs_expand, &
2297 poisson_env%implicit_env%dct_env%flipg_stat, &
2298 poisson_env%implicit_env%dct_env%bounds_shftd, &
2299 density, rho_core=rho_core)
2300 END SELECT
2301 END IF
2302
2303 CALL pw_pool%create_pw(rhor)
2304 CALL pw_pool%create_pw(vhartree_rs)
2305 CALL pw_transfer(density, rhor)
2306
2307 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2308 CASE (periodic_bc)
2309 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
2310 ehartree=ehartree)
2311 CASE (neumann_bc)
2312 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
2313 ehartree=ehartree)
2314 CASE (mixed_periodic_bc)
2315 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
2316 electric_enthalpy=ehartree)
2317 CASE (mixed_bc)
2318 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
2319 electric_enthalpy=ehartree)
2320 END SELECT
2321
2322 CALL pw_transfer(vhartree_rs, vhartree)
2323 CALL pw_transfer(rhor, rhog)
2324
2325 IF (PRESENT(aux_density)) THEN
2326 CALL pw_transfer(aux_density, rhor)
2327 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
2328 END IF
2329
2330 CALL pw_pool%give_back_pw(rhor)
2331 CALL pw_pool%give_back_pw(vhartree_rs)
2332
2333 CASE DEFAULT
2334 CALL cp_abort(__location__, &
2335 "unknown poisson method "// &
2336 cp_to_string(poisson_env%green_fft%method))
2337 END SELECT
2338
2339 CASE (use_rs_grid)
2340
2341 CALL pw_pool%create_pw(rhor)
2342 CALL pw_transfer(density, rhor)
2343 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2344 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2345 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2346 CALL pw_transfer(rhor, vhartree)
2347 CALL pw_transfer(rhor, rhog)
2348 IF (PRESENT(ehartree)) THEN
2349 IF (PRESENT(aux_density)) THEN
2350 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
2351 ELSE
2352 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
2353 END IF
2354 END IF
2355 CALL pw_transfer(rhor, rhog)
2356 IF (PRESENT(aux_density)) THEN
2357 CALL pw_transfer(aux_density, rhor)
2358 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2359 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2360 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2361 CALL pw_transfer(rhor, rhog_aux)
2362 END IF
2363 CALL pw_pool%give_back_pw(rhor)
2364
2365 END SELECT
2366
2367 IF (PRESENT(aux_density)) THEN
2368 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
2369 ELSE
2370 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
2371 END IF
2372
2373 CALL pw_pool%give_back_pw(rhog)
2374 IF (PRESENT(aux_density)) THEN
2375 CALL pw_pool%give_back_pw(rhog_aux)
2376 END IF
2377
2378 CALL timestop(handle)
2379
2380 END SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_r3d_rs_r3d_rs
2381! **************************************************************************************************
2382!> \brief Solve Poisson equation in a plane wave basis set
2383!> Obtains electrostatic potential and its derivatives with respect to r
2384!> from the density
2385!> \param poisson_env ...
2386!> \param density ...
2387!> \param ehartree ...
2388!> \param vhartree ...
2389!> \param dvhartree ...
2390!> \param h_stress ...
2391!> \param rho_core ...
2392!> \param greenfn ...
2393!> \param aux_density Hartree energy and stress tensor between 2 different densities
2394!> \par History
2395!> JGH (13-Mar-2001) : completely revised
2396!> \author apsi
2397! **************************************************************************************************
2398 SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_c1d_gs_r3d_rs (poisson_env, density, ehartree, vhartree, &
2399 dvhartree, h_stress, rho_core, greenfn, aux_density)
2400
2401 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
2402 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
2403 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
2404 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: vhartree
2405 TYPE(pw_r3d_rs_type), DIMENSION(3) :: dvhartree
2406 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
2407 OPTIONAL :: h_stress
2408 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
2409 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
2410
2411 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
2412
2413 INTEGER :: handle
2414 LOGICAL :: has_dielectric
2415 TYPE(pw_grid_type), POINTER :: pw_grid
2416 TYPE(pw_pool_type), POINTER :: pw_pool
2417 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
2418 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
2419
2420 CALL timeset(routinen, handle)
2421
2422 CALL pw_poisson_rebuild(poisson_env, density)
2423
2424 has_dielectric = poisson_env%parameters%has_dielectric
2425
2426 ! point pw
2427 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
2428 pw_grid => pw_pool%pw_grid
2429 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) &
2430 cpabort("vhartree has a different grid than the poisson solver")
2431 ! density in G space
2432 CALL pw_pool%create_pw(rhog)
2433 IF (PRESENT(aux_density)) THEN
2434 CALL pw_pool%create_pw(rhog_aux)
2435 END IF
2436
2437 SELECT CASE (poisson_env%used_grid)
2438 CASE (use_gs_grid)
2439
2440 SELECT CASE (poisson_env%green_fft%method)
2441 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
2442
2443 CALL pw_transfer(density, rhog)
2444 IF (PRESENT(aux_density)) THEN
2445 CALL pw_transfer(aux_density, rhog_aux)
2446 END IF
2447 IF (PRESENT(greenfn)) THEN
2448 influence_fn = greenfn
2449 ELSE
2450 influence_fn = poisson_env%green_fft%influence_fn
2451 END IF
2452 CALL pw_multiply_with(rhog, influence_fn)
2453 IF (PRESENT(aux_density)) THEN
2454 CALL pw_multiply_with(rhog_aux, influence_fn)
2455 END IF
2456 CALL pw_transfer(rhog, vhartree)
2457 IF (PRESENT(ehartree)) THEN
2458 IF (PRESENT(aux_density)) THEN
2459 CALL pw_transfer(aux_density, rhog)
2460 ehartree = 0.5_dp*pw_integral_ab(rhog, vhartree)
2461 ELSE
2462 CALL pw_transfer(density, rhog)
2463 ehartree = 0.5_dp*pw_integral_ab(rhog, vhartree)
2464 END IF
2465 END IF
2466
2467 CASE (ps_implicit)
2468 IF (PRESENT(h_stress)) THEN
2469 CALL cp_abort(__location__, &
2470 "No stress tensor is implemented for the implicit Poisson solver.")
2471 END IF
2472
2473 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
2474 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2475 CASE (periodic_bc, mixed_periodic_bc)
2476 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2477 poisson_env%diel_rs_grid, &
2478 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2479 density, rho_core=rho_core)
2480 CASE (neumann_bc, mixed_bc)
2481 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2482 poisson_env%diel_rs_grid, &
2483 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2484 poisson_env%dct_pw_grid, &
2485 poisson_env%parameters%ps_implicit_params%neumann_directions, &
2486 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
2487 poisson_env%implicit_env%dct_env%dests_expand, &
2488 poisson_env%implicit_env%dct_env%srcs_expand, &
2489 poisson_env%implicit_env%dct_env%flipg_stat, &
2490 poisson_env%implicit_env%dct_env%bounds_shftd, &
2491 density, rho_core=rho_core)
2492 END SELECT
2493 END IF
2494
2495 CALL pw_pool%create_pw(rhor)
2496 CALL pw_pool%create_pw(vhartree_rs)
2497 CALL pw_transfer(density, rhor)
2498
2499 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2500 CASE (periodic_bc)
2501 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
2502 ehartree=ehartree)
2503 CASE (neumann_bc)
2504 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
2505 ehartree=ehartree)
2506 CASE (mixed_periodic_bc)
2507 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
2508 electric_enthalpy=ehartree)
2509 CASE (mixed_bc)
2510 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
2511 electric_enthalpy=ehartree)
2512 END SELECT
2513
2514 CALL pw_transfer(vhartree_rs, vhartree)
2515 CALL pw_transfer(rhor, rhog)
2516
2517 IF (PRESENT(aux_density)) THEN
2518 CALL pw_transfer(aux_density, rhor)
2519 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
2520 END IF
2521
2522 CALL pw_pool%give_back_pw(rhor)
2523 CALL pw_pool%give_back_pw(vhartree_rs)
2524
2525 CASE DEFAULT
2526 CALL cp_abort(__location__, &
2527 "unknown poisson method "// &
2528 cp_to_string(poisson_env%green_fft%method))
2529 END SELECT
2530
2531 CASE (use_rs_grid)
2532
2533 CALL pw_pool%create_pw(rhor)
2534 CALL pw_transfer(density, rhor)
2535 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2536 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2537 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2538 CALL pw_transfer(rhor, vhartree)
2539 CALL pw_transfer(rhor, rhog)
2540 IF (PRESENT(ehartree)) THEN
2541 IF (PRESENT(aux_density)) THEN
2542 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhor)
2543 ELSE
2544 ehartree = 0.5_dp*pw_integral_ab(density, rhor)
2545 END IF
2546 END IF
2547 CALL pw_transfer(rhor, rhog)
2548 IF (PRESENT(aux_density)) THEN
2549 CALL pw_transfer(aux_density, rhor)
2550 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2551 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2552 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2553 CALL pw_transfer(rhor, rhog_aux)
2554 END IF
2555 CALL pw_pool%give_back_pw(rhor)
2556
2557 END SELECT
2558
2559 IF (PRESENT(aux_density)) THEN
2560 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
2561 ELSE
2562 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
2563 END IF
2564
2565 CALL pw_pool%give_back_pw(rhog)
2566 IF (PRESENT(aux_density)) THEN
2567 CALL pw_pool%give_back_pw(rhog_aux)
2568 END IF
2569
2570 CALL timestop(handle)
2571
2572 END SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_c1d_gs_r3d_rs
2573! **************************************************************************************************
2574!> \brief Solve Poisson equation in a plane wave basis set
2575!> Obtains electrostatic potential and its derivatives with respect to r
2576!> from the density
2577!> \param poisson_env ...
2578!> \param density ...
2579!> \param ehartree ...
2580!> \param vhartree ...
2581!> \param dvhartree ...
2582!> \param h_stress ...
2583!> \param rho_core ...
2584!> \param greenfn ...
2585!> \param aux_density Hartree energy and stress tensor between 2 different densities
2586!> \par History
2587!> JGH (13-Mar-2001) : completely revised
2588!> \author apsi
2589! **************************************************************************************************
2590 SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_r3d_rs_c1d_gs (poisson_env, density, ehartree, vhartree, &
2591 dvhartree, h_stress, rho_core, greenfn, aux_density)
2592
2593 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
2594 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
2595 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
2596 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: vhartree
2597 TYPE(pw_c1d_gs_type), DIMENSION(3) :: dvhartree
2598 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
2599 OPTIONAL :: h_stress
2600 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
2601 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
2602
2603 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
2604
2605 INTEGER :: handle
2606 LOGICAL :: has_dielectric
2607 TYPE(pw_grid_type), POINTER :: pw_grid
2608 TYPE(pw_pool_type), POINTER :: pw_pool
2609 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
2610 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
2611
2612 CALL timeset(routinen, handle)
2613
2614 CALL pw_poisson_rebuild(poisson_env, density)
2615
2616 has_dielectric = poisson_env%parameters%has_dielectric
2617
2618 ! point pw
2619 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
2620 pw_grid => pw_pool%pw_grid
2621 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) &
2622 cpabort("vhartree has a different grid than the poisson solver")
2623 ! density in G space
2624 CALL pw_pool%create_pw(rhog)
2625 IF (PRESENT(aux_density)) THEN
2626 CALL pw_pool%create_pw(rhog_aux)
2627 END IF
2628
2629 SELECT CASE (poisson_env%used_grid)
2630 CASE (use_gs_grid)
2631
2632 SELECT CASE (poisson_env%green_fft%method)
2633 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
2634
2635 CALL pw_transfer(density, rhog)
2636 IF (PRESENT(aux_density)) THEN
2637 CALL pw_transfer(aux_density, rhog_aux)
2638 END IF
2639 IF (PRESENT(greenfn)) THEN
2640 influence_fn = greenfn
2641 ELSE
2642 influence_fn = poisson_env%green_fft%influence_fn
2643 END IF
2644 CALL pw_multiply_with(rhog, influence_fn)
2645 IF (PRESENT(aux_density)) THEN
2646 CALL pw_multiply_with(rhog_aux, influence_fn)
2647 END IF
2648 CALL pw_transfer(rhog, vhartree)
2649 IF (PRESENT(ehartree)) THEN
2650 IF (PRESENT(aux_density)) THEN
2651 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
2652 ELSE
2653 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
2654 END IF
2655 END IF
2656
2657 CASE (ps_implicit)
2658 IF (PRESENT(h_stress)) THEN
2659 CALL cp_abort(__location__, &
2660 "No stress tensor is implemented for the implicit Poisson solver.")
2661 END IF
2662
2663 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
2664 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2665 CASE (periodic_bc, mixed_periodic_bc)
2666 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2667 poisson_env%diel_rs_grid, &
2668 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2669 density, rho_core=rho_core)
2670 CASE (neumann_bc, mixed_bc)
2671 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2672 poisson_env%diel_rs_grid, &
2673 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2674 poisson_env%dct_pw_grid, &
2675 poisson_env%parameters%ps_implicit_params%neumann_directions, &
2676 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
2677 poisson_env%implicit_env%dct_env%dests_expand, &
2678 poisson_env%implicit_env%dct_env%srcs_expand, &
2679 poisson_env%implicit_env%dct_env%flipg_stat, &
2680 poisson_env%implicit_env%dct_env%bounds_shftd, &
2681 density, rho_core=rho_core)
2682 END SELECT
2683 END IF
2684
2685 CALL pw_pool%create_pw(rhor)
2686 CALL pw_pool%create_pw(vhartree_rs)
2687 CALL pw_transfer(density, rhor)
2688
2689 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2690 CASE (periodic_bc)
2691 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
2692 ehartree=ehartree)
2693 CASE (neumann_bc)
2694 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
2695 ehartree=ehartree)
2696 CASE (mixed_periodic_bc)
2697 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
2698 electric_enthalpy=ehartree)
2699 CASE (mixed_bc)
2700 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
2701 electric_enthalpy=ehartree)
2702 END SELECT
2703
2704 CALL pw_transfer(vhartree_rs, vhartree)
2705 CALL pw_transfer(rhor, rhog)
2706
2707 IF (PRESENT(aux_density)) THEN
2708 CALL pw_transfer(aux_density, rhor)
2709 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
2710 END IF
2711
2712 CALL pw_pool%give_back_pw(rhor)
2713 CALL pw_pool%give_back_pw(vhartree_rs)
2714
2715 CASE DEFAULT
2716 CALL cp_abort(__location__, &
2717 "unknown poisson method "// &
2718 cp_to_string(poisson_env%green_fft%method))
2719 END SELECT
2720
2721 CASE (use_rs_grid)
2722
2723 CALL pw_pool%create_pw(rhor)
2724 CALL pw_transfer(density, rhor)
2725 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2726 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2727 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2728 CALL pw_transfer(rhor, vhartree)
2729 CALL pw_transfer(rhor, rhog)
2730 IF (PRESENT(ehartree)) THEN
2731 IF (PRESENT(aux_density)) THEN
2732 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
2733 ELSE
2734 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
2735 END IF
2736 END IF
2737 CALL pw_transfer(rhor, rhog)
2738 IF (PRESENT(aux_density)) THEN
2739 CALL pw_transfer(aux_density, rhor)
2740 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2741 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2742 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2743 CALL pw_transfer(rhor, rhog_aux)
2744 END IF
2745 CALL pw_pool%give_back_pw(rhor)
2746
2747 END SELECT
2748
2749 IF (PRESENT(aux_density)) THEN
2750 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
2751 ELSE
2752 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
2753 END IF
2754
2755 CALL pw_pool%give_back_pw(rhog)
2756 IF (PRESENT(aux_density)) THEN
2757 CALL pw_pool%give_back_pw(rhog_aux)
2758 END IF
2759
2760 CALL timestop(handle)
2761
2762 END SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_r3d_rs_c1d_gs
2763! **************************************************************************************************
2764!> \brief Solve Poisson equation in a plane wave basis set
2765!> Obtains electrostatic potential and its derivatives with respect to r
2766!> from the density
2767!> \param poisson_env ...
2768!> \param density ...
2769!> \param ehartree ...
2770!> \param vhartree ...
2771!> \param dvhartree ...
2772!> \param h_stress ...
2773!> \param rho_core ...
2774!> \param greenfn ...
2775!> \param aux_density Hartree energy and stress tensor between 2 different densities
2776!> \par History
2777!> JGH (13-Mar-2001) : completely revised
2778!> \author apsi
2779! **************************************************************************************************
2780 SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_c1d_gs_c1d_gs (poisson_env, density, ehartree, vhartree, &
2781 dvhartree, h_stress, rho_core, greenfn, aux_density)
2782
2783 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
2784 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
2785 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
2786 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: vhartree
2787 TYPE(pw_c1d_gs_type), DIMENSION(3) :: dvhartree
2788 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
2789 OPTIONAL :: h_stress
2790 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
2791 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
2792
2793 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
2794
2795 INTEGER :: handle
2796 LOGICAL :: has_dielectric
2797 TYPE(pw_grid_type), POINTER :: pw_grid
2798 TYPE(pw_pool_type), POINTER :: pw_pool
2799 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
2800 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
2801
2802 CALL timeset(routinen, handle)
2803
2804 CALL pw_poisson_rebuild(poisson_env, density)
2805
2806 has_dielectric = poisson_env%parameters%has_dielectric
2807
2808 ! point pw
2809 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
2810 pw_grid => pw_pool%pw_grid
2811 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) &
2812 cpabort("vhartree has a different grid than the poisson solver")
2813 ! density in G space
2814 CALL pw_pool%create_pw(rhog)
2815 IF (PRESENT(aux_density)) THEN
2816 CALL pw_pool%create_pw(rhog_aux)
2817 END IF
2818
2819 SELECT CASE (poisson_env%used_grid)
2820 CASE (use_gs_grid)
2821
2822 SELECT CASE (poisson_env%green_fft%method)
2823 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
2824
2825 CALL pw_transfer(density, rhog)
2826 IF (PRESENT(aux_density)) THEN
2827 CALL pw_transfer(aux_density, rhog_aux)
2828 END IF
2829 IF (PRESENT(greenfn)) THEN
2830 influence_fn = greenfn
2831 ELSE
2832 influence_fn = poisson_env%green_fft%influence_fn
2833 END IF
2834 CALL pw_multiply_with(rhog, influence_fn)
2835 IF (PRESENT(aux_density)) THEN
2836 CALL pw_multiply_with(rhog_aux, influence_fn)
2837 END IF
2838 CALL pw_transfer(rhog, vhartree)
2839 IF (PRESENT(ehartree)) THEN
2840 IF (PRESENT(aux_density)) THEN
2841 CALL pw_transfer(aux_density, rhog)
2842 ehartree = 0.5_dp*pw_integral_ab(rhog, vhartree)
2843 ELSE
2844 CALL pw_transfer(density, rhog)
2845 ehartree = 0.5_dp*pw_integral_ab(rhog, vhartree)
2846 END IF
2847 END IF
2848
2849 CASE (ps_implicit)
2850 IF (PRESENT(h_stress)) THEN
2851 CALL cp_abort(__location__, &
2852 "No stress tensor is implemented for the implicit Poisson solver.")
2853 END IF
2854
2855 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
2856 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2857 CASE (periodic_bc, mixed_periodic_bc)
2858 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2859 poisson_env%diel_rs_grid, &
2860 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2861 density, rho_core=rho_core)
2862 CASE (neumann_bc, mixed_bc)
2863 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2864 poisson_env%diel_rs_grid, &
2865 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2866 poisson_env%dct_pw_grid, &
2867 poisson_env%parameters%ps_implicit_params%neumann_directions, &
2868 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
2869 poisson_env%implicit_env%dct_env%dests_expand, &
2870 poisson_env%implicit_env%dct_env%srcs_expand, &
2871 poisson_env%implicit_env%dct_env%flipg_stat, &
2872 poisson_env%implicit_env%dct_env%bounds_shftd, &
2873 density, rho_core=rho_core)
2874 END SELECT
2875 END IF
2876
2877 CALL pw_pool%create_pw(rhor)
2878 CALL pw_pool%create_pw(vhartree_rs)
2879 CALL pw_transfer(density, rhor)
2880
2881 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2882 CASE (periodic_bc)
2883 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
2884 ehartree=ehartree)
2885 CASE (neumann_bc)
2886 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
2887 ehartree=ehartree)
2888 CASE (mixed_periodic_bc)
2889 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
2890 electric_enthalpy=ehartree)
2891 CASE (mixed_bc)
2892 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
2893 electric_enthalpy=ehartree)
2894 END SELECT
2895
2896 CALL pw_transfer(vhartree_rs, vhartree)
2897 CALL pw_transfer(rhor, rhog)
2898
2899 IF (PRESENT(aux_density)) THEN
2900 CALL pw_transfer(aux_density, rhor)
2901 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
2902 END IF
2903
2904 CALL pw_pool%give_back_pw(rhor)
2905 CALL pw_pool%give_back_pw(vhartree_rs)
2906
2907 CASE DEFAULT
2908 CALL cp_abort(__location__, &
2909 "unknown poisson method "// &
2910 cp_to_string(poisson_env%green_fft%method))
2911 END SELECT
2912
2913 CASE (use_rs_grid)
2914
2915 CALL pw_pool%create_pw(rhor)
2916 CALL pw_transfer(density, rhor)
2917 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2918 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2919 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2920 CALL pw_transfer(rhor, vhartree)
2921 CALL pw_transfer(rhor, rhog)
2922 IF (PRESENT(ehartree)) THEN
2923 IF (PRESENT(aux_density)) THEN
2924 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhor)
2925 ELSE
2926 ehartree = 0.5_dp*pw_integral_ab(density, rhor)
2927 END IF
2928 END IF
2929 CALL pw_transfer(rhor, rhog)
2930 IF (PRESENT(aux_density)) THEN
2931 CALL pw_transfer(aux_density, rhor)
2932 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2933 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2934 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2935 CALL pw_transfer(rhor, rhog_aux)
2936 END IF
2937 CALL pw_pool%give_back_pw(rhor)
2938
2939 END SELECT
2940
2941 IF (PRESENT(aux_density)) THEN
2942 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
2943 ELSE
2944 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
2945 END IF
2946
2947 CALL pw_pool%give_back_pw(rhog)
2948 IF (PRESENT(aux_density)) THEN
2949 CALL pw_pool%give_back_pw(rhog_aux)
2950 END IF
2951
2952 CALL timestop(handle)
2953
2954 END SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_c1d_gs_c1d_gs
2955! **************************************************************************************************
2956!> \brief Solve Poisson equation in a plane wave basis set
2957!> Obtains electrostatic potential and its derivatives with respect to r
2958!> from the density
2959!> \param poisson_env ...
2960!> \param density ...
2961!> \param ehartree ...
2962!> \param vhartree ...
2963!> \param dvhartree ...
2964!> \param h_stress ...
2965!> \param rho_core ...
2966!> \param greenfn ...
2967!> \param aux_density Hartree energy and stress tensor between 2 different densities
2968!> \par History
2969!> JGH (13-Mar-2001) : completely revised
2970!> \author apsi
2971! **************************************************************************************************
2972 SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_r3d_rs_r3d_rs (poisson_env, density, ehartree, vhartree, &
2973 dvhartree, h_stress, rho_core, greenfn, aux_density)
2974
2975 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
2976 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
2977 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
2978 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: vhartree
2979 TYPE(pw_r3d_rs_type), DIMENSION(3) :: dvhartree
2980 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
2981 OPTIONAL :: h_stress
2982 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
2983 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
2984
2985 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
2986
2987 INTEGER :: handle
2988 LOGICAL :: has_dielectric
2989 TYPE(pw_grid_type), POINTER :: pw_grid
2990 TYPE(pw_pool_type), POINTER :: pw_pool
2991 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
2992 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
2993
2994 CALL timeset(routinen, handle)
2995
2996 CALL pw_poisson_rebuild(poisson_env, density)
2997
2998 has_dielectric = poisson_env%parameters%has_dielectric
2999
3000 ! point pw
3001 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
3002 pw_grid => pw_pool%pw_grid
3003 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) &
3004 cpabort("vhartree has a different grid than the poisson solver")
3005 ! density in G space
3006 CALL pw_pool%create_pw(rhog)
3007 IF (PRESENT(aux_density)) THEN
3008 CALL pw_pool%create_pw(rhog_aux)
3009 END IF
3010
3011 SELECT CASE (poisson_env%used_grid)
3012 CASE (use_gs_grid)
3013
3014 SELECT CASE (poisson_env%green_fft%method)
3015 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
3016
3017 CALL pw_transfer(density, rhog)
3018 IF (PRESENT(aux_density)) THEN
3019 CALL pw_transfer(aux_density, rhog_aux)
3020 END IF
3021 IF (PRESENT(greenfn)) THEN
3022 influence_fn = greenfn
3023 ELSE
3024 influence_fn = poisson_env%green_fft%influence_fn
3025 END IF
3026 CALL pw_multiply_with(rhog, influence_fn)
3027 IF (PRESENT(aux_density)) THEN
3028 CALL pw_multiply_with(rhog_aux, influence_fn)
3029 END IF
3030 CALL pw_transfer(rhog, vhartree)
3031 IF (PRESENT(ehartree)) THEN
3032 IF (PRESENT(aux_density)) THEN
3033 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhog)
3034 ELSE
3035 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
3036 END IF
3037 END IF
3038
3039 CASE (ps_implicit)
3040 IF (PRESENT(h_stress)) THEN
3041 CALL cp_abort(__location__, &
3042 "No stress tensor is implemented for the implicit Poisson solver.")
3043 END IF
3044
3045 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
3046 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3047 CASE (periodic_bc, mixed_periodic_bc)
3048 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3049 poisson_env%diel_rs_grid, &
3050 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3051 density, rho_core=rho_core)
3052 CASE (neumann_bc, mixed_bc)
3053 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3054 poisson_env%diel_rs_grid, &
3055 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3056 poisson_env%dct_pw_grid, &
3057 poisson_env%parameters%ps_implicit_params%neumann_directions, &
3058 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
3059 poisson_env%implicit_env%dct_env%dests_expand, &
3060 poisson_env%implicit_env%dct_env%srcs_expand, &
3061 poisson_env%implicit_env%dct_env%flipg_stat, &
3062 poisson_env%implicit_env%dct_env%bounds_shftd, &
3063 density, rho_core=rho_core)
3064 END SELECT
3065 END IF
3066
3067 CALL pw_pool%create_pw(rhor)
3068 CALL pw_pool%create_pw(vhartree_rs)
3069 CALL pw_transfer(density, rhor)
3070
3071 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3072 CASE (periodic_bc)
3073 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
3074 ehartree=ehartree)
3075 CASE (neumann_bc)
3076 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
3077 ehartree=ehartree)
3078 CASE (mixed_periodic_bc)
3079 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
3080 electric_enthalpy=ehartree)
3081 CASE (mixed_bc)
3082 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
3083 electric_enthalpy=ehartree)
3084 END SELECT
3085
3086 CALL pw_transfer(vhartree_rs, vhartree)
3087 CALL pw_transfer(rhor, rhog)
3088
3089 IF (PRESENT(aux_density)) THEN
3090 CALL pw_transfer(aux_density, rhor)
3091 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
3092 END IF
3093
3094 CALL pw_pool%give_back_pw(rhor)
3095 CALL pw_pool%give_back_pw(vhartree_rs)
3096
3097 CASE DEFAULT
3098 CALL cp_abort(__location__, &
3099 "unknown poisson method "// &
3100 cp_to_string(poisson_env%green_fft%method))
3101 END SELECT
3102
3103 CASE (use_rs_grid)
3104
3105 CALL pw_pool%create_pw(rhor)
3106 CALL pw_transfer(density, rhor)
3107 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3108 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3109 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3110 CALL pw_transfer(rhor, vhartree)
3111 CALL pw_transfer(rhor, rhog)
3112 IF (PRESENT(ehartree)) THEN
3113 IF (PRESENT(aux_density)) THEN
3114 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhog)
3115 ELSE
3116 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
3117 END IF
3118 END IF
3119 CALL pw_transfer(rhor, rhog)
3120 IF (PRESENT(aux_density)) THEN
3121 CALL pw_transfer(aux_density, rhor)
3122 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3123 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3124 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3125 CALL pw_transfer(rhor, rhog_aux)
3126 END IF
3127 CALL pw_pool%give_back_pw(rhor)
3128
3129 END SELECT
3130
3131 IF (PRESENT(aux_density)) THEN
3132 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
3133 ELSE
3134 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
3135 END IF
3136
3137 CALL pw_pool%give_back_pw(rhog)
3138 IF (PRESENT(aux_density)) THEN
3139 CALL pw_pool%give_back_pw(rhog_aux)
3140 END IF
3141
3142 CALL timestop(handle)
3143
3144 END SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_r3d_rs_r3d_rs
3145! **************************************************************************************************
3146!> \brief Solve Poisson equation in a plane wave basis set
3147!> Obtains electrostatic potential and its derivatives with respect to r
3148!> from the density
3149!> \param poisson_env ...
3150!> \param density ...
3151!> \param ehartree ...
3152!> \param vhartree ...
3153!> \param dvhartree ...
3154!> \param h_stress ...
3155!> \param rho_core ...
3156!> \param greenfn ...
3157!> \param aux_density Hartree energy and stress tensor between 2 different densities
3158!> \par History
3159!> JGH (13-Mar-2001) : completely revised
3160!> \author apsi
3161! **************************************************************************************************
3162 SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_c1d_gs_r3d_rs (poisson_env, density, ehartree, vhartree, &
3163 dvhartree, h_stress, rho_core, greenfn, aux_density)
3164
3165 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
3166 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
3167 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
3168 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: vhartree
3169 TYPE(pw_r3d_rs_type), DIMENSION(3) :: dvhartree
3170 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
3171 OPTIONAL :: h_stress
3172 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
3173 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
3174
3175 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
3176
3177 INTEGER :: handle
3178 LOGICAL :: has_dielectric
3179 TYPE(pw_grid_type), POINTER :: pw_grid
3180 TYPE(pw_pool_type), POINTER :: pw_pool
3181 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
3182 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
3183
3184 CALL timeset(routinen, handle)
3185
3186 CALL pw_poisson_rebuild(poisson_env, density)
3187
3188 has_dielectric = poisson_env%parameters%has_dielectric
3189
3190 ! point pw
3191 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
3192 pw_grid => pw_pool%pw_grid
3193 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) &
3194 cpabort("vhartree has a different grid than the poisson solver")
3195 ! density in G space
3196 CALL pw_pool%create_pw(rhog)
3197 IF (PRESENT(aux_density)) THEN
3198 CALL pw_pool%create_pw(rhog_aux)
3199 END IF
3200
3201 SELECT CASE (poisson_env%used_grid)
3202 CASE (use_gs_grid)
3203
3204 SELECT CASE (poisson_env%green_fft%method)
3205 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
3206
3207 CALL pw_transfer(density, rhog)
3208 IF (PRESENT(aux_density)) THEN
3209 CALL pw_transfer(aux_density, rhog_aux)
3210 END IF
3211 IF (PRESENT(greenfn)) THEN
3212 influence_fn = greenfn
3213 ELSE
3214 influence_fn = poisson_env%green_fft%influence_fn
3215 END IF
3216 CALL pw_multiply_with(rhog, influence_fn)
3217 IF (PRESENT(aux_density)) THEN
3218 CALL pw_multiply_with(rhog_aux, influence_fn)
3219 END IF
3220 CALL pw_transfer(rhog, vhartree)
3221 IF (PRESENT(ehartree)) THEN
3222 IF (PRESENT(aux_density)) THEN
3223 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
3224 ELSE
3225 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
3226 END IF
3227 END IF
3228
3229 CASE (ps_implicit)
3230 IF (PRESENT(h_stress)) THEN
3231 CALL cp_abort(__location__, &
3232 "No stress tensor is implemented for the implicit Poisson solver.")
3233 END IF
3234
3235 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
3236 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3237 CASE (periodic_bc, mixed_periodic_bc)
3238 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3239 poisson_env%diel_rs_grid, &
3240 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3241 density, rho_core=rho_core)
3242 CASE (neumann_bc, mixed_bc)
3243 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3244 poisson_env%diel_rs_grid, &
3245 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3246 poisson_env%dct_pw_grid, &
3247 poisson_env%parameters%ps_implicit_params%neumann_directions, &
3248 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
3249 poisson_env%implicit_env%dct_env%dests_expand, &
3250 poisson_env%implicit_env%dct_env%srcs_expand, &
3251 poisson_env%implicit_env%dct_env%flipg_stat, &
3252 poisson_env%implicit_env%dct_env%bounds_shftd, &
3253 density, rho_core=rho_core)
3254 END SELECT
3255 END IF
3256
3257 CALL pw_pool%create_pw(rhor)
3258 CALL pw_pool%create_pw(vhartree_rs)
3259 CALL pw_transfer(density, rhor)
3260
3261 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3262 CASE (periodic_bc)
3263 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
3264 ehartree=ehartree)
3265 CASE (neumann_bc)
3266 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
3267 ehartree=ehartree)
3268 CASE (mixed_periodic_bc)
3269 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
3270 electric_enthalpy=ehartree)
3271 CASE (mixed_bc)
3272 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
3273 electric_enthalpy=ehartree)
3274 END SELECT
3275
3276 CALL pw_transfer(vhartree_rs, vhartree)
3277 CALL pw_transfer(rhor, rhog)
3278
3279 IF (PRESENT(aux_density)) THEN
3280 CALL pw_transfer(aux_density, rhor)
3281 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
3282 END IF
3283
3284 CALL pw_pool%give_back_pw(rhor)
3285 CALL pw_pool%give_back_pw(vhartree_rs)
3286
3287 CASE DEFAULT
3288 CALL cp_abort(__location__, &
3289 "unknown poisson method "// &
3290 cp_to_string(poisson_env%green_fft%method))
3291 END SELECT
3292
3293 CASE (use_rs_grid)
3294
3295 CALL pw_pool%create_pw(rhor)
3296 CALL pw_transfer(density, rhor)
3297 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3298 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3299 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3300 CALL pw_transfer(rhor, vhartree)
3301 CALL pw_transfer(rhor, rhog)
3302 IF (PRESENT(ehartree)) THEN
3303 IF (PRESENT(aux_density)) THEN
3304 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
3305 ELSE
3306 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
3307 END IF
3308 END IF
3309 CALL pw_transfer(rhor, rhog)
3310 IF (PRESENT(aux_density)) THEN
3311 CALL pw_transfer(aux_density, rhor)
3312 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3313 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3314 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3315 CALL pw_transfer(rhor, rhog_aux)
3316 END IF
3317 CALL pw_pool%give_back_pw(rhor)
3318
3319 END SELECT
3320
3321 IF (PRESENT(aux_density)) THEN
3322 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
3323 ELSE
3324 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
3325 END IF
3326
3327 CALL pw_pool%give_back_pw(rhog)
3328 IF (PRESENT(aux_density)) THEN
3329 CALL pw_pool%give_back_pw(rhog_aux)
3330 END IF
3331
3332 CALL timestop(handle)
3333
3334 END SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_c1d_gs_r3d_rs
3335! **************************************************************************************************
3336!> \brief Solve Poisson equation in a plane wave basis set
3337!> Obtains electrostatic potential and its derivatives with respect to r
3338!> from the density
3339!> \param poisson_env ...
3340!> \param density ...
3341!> \param ehartree ...
3342!> \param vhartree ...
3343!> \param dvhartree ...
3344!> \param h_stress ...
3345!> \param rho_core ...
3346!> \param greenfn ...
3347!> \param aux_density Hartree energy and stress tensor between 2 different densities
3348!> \par History
3349!> JGH (13-Mar-2001) : completely revised
3350!> \author apsi
3351! **************************************************************************************************
3352 SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_r3d_rs_c1d_gs (poisson_env, density, ehartree, vhartree, &
3353 dvhartree, h_stress, rho_core, greenfn, aux_density)
3354
3355 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
3356 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
3357 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
3358 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: vhartree
3359 TYPE(pw_c1d_gs_type), DIMENSION(3) :: dvhartree
3360 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
3361 OPTIONAL :: h_stress
3362 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
3363 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
3364
3365 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
3366
3367 INTEGER :: handle
3368 LOGICAL :: has_dielectric
3369 TYPE(pw_grid_type), POINTER :: pw_grid
3370 TYPE(pw_pool_type), POINTER :: pw_pool
3371 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
3372 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
3373
3374 CALL timeset(routinen, handle)
3375
3376 CALL pw_poisson_rebuild(poisson_env, density)
3377
3378 has_dielectric = poisson_env%parameters%has_dielectric
3379
3380 ! point pw
3381 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
3382 pw_grid => pw_pool%pw_grid
3383 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) &
3384 cpabort("vhartree has a different grid than the poisson solver")
3385 ! density in G space
3386 CALL pw_pool%create_pw(rhog)
3387 IF (PRESENT(aux_density)) THEN
3388 CALL pw_pool%create_pw(rhog_aux)
3389 END IF
3390
3391 SELECT CASE (poisson_env%used_grid)
3392 CASE (use_gs_grid)
3393
3394 SELECT CASE (poisson_env%green_fft%method)
3395 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
3396
3397 CALL pw_transfer(density, rhog)
3398 IF (PRESENT(aux_density)) THEN
3399 CALL pw_transfer(aux_density, rhog_aux)
3400 END IF
3401 IF (PRESENT(greenfn)) THEN
3402 influence_fn = greenfn
3403 ELSE
3404 influence_fn = poisson_env%green_fft%influence_fn
3405 END IF
3406 CALL pw_multiply_with(rhog, influence_fn)
3407 IF (PRESENT(aux_density)) THEN
3408 CALL pw_multiply_with(rhog_aux, influence_fn)
3409 END IF
3410 CALL pw_transfer(rhog, vhartree)
3411 IF (PRESENT(ehartree)) THEN
3412 IF (PRESENT(aux_density)) THEN
3413 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhog)
3414 ELSE
3415 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
3416 END IF
3417 END IF
3418
3419 CASE (ps_implicit)
3420 IF (PRESENT(h_stress)) THEN
3421 CALL cp_abort(__location__, &
3422 "No stress tensor is implemented for the implicit Poisson solver.")
3423 END IF
3424
3425 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
3426 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3427 CASE (periodic_bc, mixed_periodic_bc)
3428 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3429 poisson_env%diel_rs_grid, &
3430 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3431 density, rho_core=rho_core)
3432 CASE (neumann_bc, mixed_bc)
3433 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3434 poisson_env%diel_rs_grid, &
3435 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3436 poisson_env%dct_pw_grid, &
3437 poisson_env%parameters%ps_implicit_params%neumann_directions, &
3438 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
3439 poisson_env%implicit_env%dct_env%dests_expand, &
3440 poisson_env%implicit_env%dct_env%srcs_expand, &
3441 poisson_env%implicit_env%dct_env%flipg_stat, &
3442 poisson_env%implicit_env%dct_env%bounds_shftd, &
3443 density, rho_core=rho_core)
3444 END SELECT
3445 END IF
3446
3447 CALL pw_pool%create_pw(rhor)
3448 CALL pw_pool%create_pw(vhartree_rs)
3449 CALL pw_transfer(density, rhor)
3450
3451 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3452 CASE (periodic_bc)
3453 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
3454 ehartree=ehartree)
3455 CASE (neumann_bc)
3456 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
3457 ehartree=ehartree)
3458 CASE (mixed_periodic_bc)
3459 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
3460 electric_enthalpy=ehartree)
3461 CASE (mixed_bc)
3462 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
3463 electric_enthalpy=ehartree)
3464 END SELECT
3465
3466 CALL pw_transfer(vhartree_rs, vhartree)
3467 CALL pw_transfer(rhor, rhog)
3468
3469 IF (PRESENT(aux_density)) THEN
3470 CALL pw_transfer(aux_density, rhor)
3471 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
3472 END IF
3473
3474 CALL pw_pool%give_back_pw(rhor)
3475 CALL pw_pool%give_back_pw(vhartree_rs)
3476
3477 CASE DEFAULT
3478 CALL cp_abort(__location__, &
3479 "unknown poisson method "// &
3480 cp_to_string(poisson_env%green_fft%method))
3481 END SELECT
3482
3483 CASE (use_rs_grid)
3484
3485 CALL pw_pool%create_pw(rhor)
3486 CALL pw_transfer(density, rhor)
3487 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3488 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3489 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3490 CALL pw_transfer(rhor, vhartree)
3491 CALL pw_transfer(rhor, rhog)
3492 IF (PRESENT(ehartree)) THEN
3493 IF (PRESENT(aux_density)) THEN
3494 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhog)
3495 ELSE
3496 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
3497 END IF
3498 END IF
3499 CALL pw_transfer(rhor, rhog)
3500 IF (PRESENT(aux_density)) THEN
3501 CALL pw_transfer(aux_density, rhor)
3502 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3503 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3504 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3505 CALL pw_transfer(rhor, rhog_aux)
3506 END IF
3507 CALL pw_pool%give_back_pw(rhor)
3508
3509 END SELECT
3510
3511 IF (PRESENT(aux_density)) THEN
3512 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
3513 ELSE
3514 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
3515 END IF
3516
3517 CALL pw_pool%give_back_pw(rhog)
3518 IF (PRESENT(aux_density)) THEN
3519 CALL pw_pool%give_back_pw(rhog_aux)
3520 END IF
3521
3522 CALL timestop(handle)
3523
3524 END SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_r3d_rs_c1d_gs
3525! **************************************************************************************************
3526!> \brief Solve Poisson equation in a plane wave basis set
3527!> Obtains electrostatic potential and its derivatives with respect to r
3528!> from the density
3529!> \param poisson_env ...
3530!> \param density ...
3531!> \param ehartree ...
3532!> \param vhartree ...
3533!> \param dvhartree ...
3534!> \param h_stress ...
3535!> \param rho_core ...
3536!> \param greenfn ...
3537!> \param aux_density Hartree energy and stress tensor between 2 different densities
3538!> \par History
3539!> JGH (13-Mar-2001) : completely revised
3540!> \author apsi
3541! **************************************************************************************************
3542 SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_c1d_gs_c1d_gs (poisson_env, density, ehartree, vhartree, &
3543 dvhartree, h_stress, rho_core, greenfn, aux_density)
3544
3545 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
3546 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
3547 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
3548 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: vhartree
3549 TYPE(pw_c1d_gs_type), DIMENSION(3) :: dvhartree
3550 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
3551 OPTIONAL :: h_stress
3552 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
3553 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
3554
3555 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
3556
3557 INTEGER :: handle
3558 LOGICAL :: has_dielectric
3559 TYPE(pw_grid_type), POINTER :: pw_grid
3560 TYPE(pw_pool_type), POINTER :: pw_pool
3561 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
3562 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
3563
3564 CALL timeset(routinen, handle)
3565
3566 CALL pw_poisson_rebuild(poisson_env, density)
3567
3568 has_dielectric = poisson_env%parameters%has_dielectric
3569
3570 ! point pw
3571 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
3572 pw_grid => pw_pool%pw_grid
3573 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) &
3574 cpabort("vhartree has a different grid than the poisson solver")
3575 ! density in G space
3576 CALL pw_pool%create_pw(rhog)
3577 IF (PRESENT(aux_density)) THEN
3578 CALL pw_pool%create_pw(rhog_aux)
3579 END IF
3580
3581 SELECT CASE (poisson_env%used_grid)
3582 CASE (use_gs_grid)
3583
3584 SELECT CASE (poisson_env%green_fft%method)
3585 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
3586
3587 CALL pw_transfer(density, rhog)
3588 IF (PRESENT(aux_density)) THEN
3589 CALL pw_transfer(aux_density, rhog_aux)
3590 END IF
3591 IF (PRESENT(greenfn)) THEN
3592 influence_fn = greenfn
3593 ELSE
3594 influence_fn = poisson_env%green_fft%influence_fn
3595 END IF
3596 CALL pw_multiply_with(rhog, influence_fn)
3597 IF (PRESENT(aux_density)) THEN
3598 CALL pw_multiply_with(rhog_aux, influence_fn)
3599 END IF
3600 CALL pw_transfer(rhog, vhartree)
3601 IF (PRESENT(ehartree)) THEN
3602 IF (PRESENT(aux_density)) THEN
3603 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
3604 ELSE
3605 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
3606 END IF
3607 END IF
3608
3609 CASE (ps_implicit)
3610 IF (PRESENT(h_stress)) THEN
3611 CALL cp_abort(__location__, &
3612 "No stress tensor is implemented for the implicit Poisson solver.")
3613 END IF
3614
3615 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
3616 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3617 CASE (periodic_bc, mixed_periodic_bc)
3618 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3619 poisson_env%diel_rs_grid, &
3620 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3621 density, rho_core=rho_core)
3622 CASE (neumann_bc, mixed_bc)
3623 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3624 poisson_env%diel_rs_grid, &
3625 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3626 poisson_env%dct_pw_grid, &
3627 poisson_env%parameters%ps_implicit_params%neumann_directions, &
3628 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
3629 poisson_env%implicit_env%dct_env%dests_expand, &
3630 poisson_env%implicit_env%dct_env%srcs_expand, &
3631 poisson_env%implicit_env%dct_env%flipg_stat, &
3632 poisson_env%implicit_env%dct_env%bounds_shftd, &
3633 density, rho_core=rho_core)
3634 END SELECT
3635 END IF
3636
3637 CALL pw_pool%create_pw(rhor)
3638 CALL pw_pool%create_pw(vhartree_rs)
3639 CALL pw_transfer(density, rhor)
3640
3641 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3642 CASE (periodic_bc)
3643 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
3644 ehartree=ehartree)
3645 CASE (neumann_bc)
3646 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
3647 ehartree=ehartree)
3648 CASE (mixed_periodic_bc)
3649 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
3650 electric_enthalpy=ehartree)
3651 CASE (mixed_bc)
3652 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
3653 electric_enthalpy=ehartree)
3654 END SELECT
3655
3656 CALL pw_transfer(vhartree_rs, vhartree)
3657 CALL pw_transfer(rhor, rhog)
3658
3659 IF (PRESENT(aux_density)) THEN
3660 CALL pw_transfer(aux_density, rhor)
3661 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
3662 END IF
3663
3664 CALL pw_pool%give_back_pw(rhor)
3665 CALL pw_pool%give_back_pw(vhartree_rs)
3666
3667 CASE DEFAULT
3668 CALL cp_abort(__location__, &
3669 "unknown poisson method "// &
3670 cp_to_string(poisson_env%green_fft%method))
3671 END SELECT
3672
3673 CASE (use_rs_grid)
3674
3675 CALL pw_pool%create_pw(rhor)
3676 CALL pw_transfer(density, rhor)
3677 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3678 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3679 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3680 CALL pw_transfer(rhor, vhartree)
3681 CALL pw_transfer(rhor, rhog)
3682 IF (PRESENT(ehartree)) THEN
3683 IF (PRESENT(aux_density)) THEN
3684 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
3685 ELSE
3686 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
3687 END IF
3688 END IF
3689 CALL pw_transfer(rhor, rhog)
3690 IF (PRESENT(aux_density)) THEN
3691 CALL pw_transfer(aux_density, rhor)
3692 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3693 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3694 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3695 CALL pw_transfer(rhor, rhog_aux)
3696 END IF
3697 CALL pw_pool%give_back_pw(rhor)
3698
3699 END SELECT
3700
3701 IF (PRESENT(aux_density)) THEN
3702 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
3703 ELSE
3704 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
3705 END IF
3706
3707 CALL pw_pool%give_back_pw(rhog)
3708 IF (PRESENT(aux_density)) THEN
3709 CALL pw_pool%give_back_pw(rhog_aux)
3710 END IF
3711
3712 CALL timestop(handle)
3713
3714 END SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_c1d_gs_c1d_gs
3715
3716 SUBROUTINE calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree)
3717 TYPE(pw_poisson_type), INTENT(IN) :: poisson_env
3718 TYPE(pw_c1d_gs_type), INTENT(IN) :: rhog
3719 REAL(KIND=dp) :: ehartree
3720 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rhog_aux
3721 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), OPTIONAL :: h_stress
3722 TYPE(pw_c1d_gs_type), DIMENSION(3), INTENT(INOUT), OPTIONAL :: dvhartree
3723
3724 CHARACTER(len=*), PARAMETER :: routinen = 'pw_poisson_set'
3725
3726 REAL(kind=dp) :: ffa
3727 INTEGER :: alpha, beta, n(3), handle, i
3728 TYPE(pw_c1d_gs_type) :: dvg(3), dvg_aux(3)
3729 TYPE(pw_pool_type), POINTER :: pw_pool
3730
3731 CALL timeset(routinen, handle)
3732
3733 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
3734
3735 DO i = 1, 3
3736 CALL pw_pool%create_pw(dvg(i))
3737 n = 0
3738 n(i) = 1
3739 CALL pw_copy(rhog, dvg(i))
3740 CALL pw_derive(dvg(i), n)
3741 IF (PRESENT(rhog_aux)) THEN
3742 CALL pw_pool%create_pw(dvg_aux(i))
3743 CALL pw_copy(rhog_aux, dvg_aux(i))
3744 CALL pw_derive(dvg_aux(i), n)
3745 END IF
3746 END DO
3747 ! save the derivatives
3748 IF (PRESENT(dvhartree)) THEN
3749 DO i = 1, 3
3750 CALL pw_transfer(dvg(i), dvhartree(i))
3751 END DO
3752 END IF
3753 ! Calculate the contribution to the stress tensor this is only the contribution from
3754 ! the Greens FUNCTION and the volume factor of the plane waves
3755 IF (PRESENT(h_stress)) THEN
3756 ffa = -1.0_dp/fourpi
3757 h_stress = 0.0_dp
3758 DO alpha = 1, 3
3759 h_stress(alpha, alpha) = ehartree
3760 IF (PRESENT(rhog_aux)) THEN
3761 DO beta = alpha, 3
3762 h_stress(alpha, beta) = h_stress(alpha, beta) &
3763 + ffa*pw_integral_ab(dvg_aux(alpha), dvg(beta))
3764 h_stress(beta, alpha) = h_stress(alpha, beta)
3765 END DO
3766 ELSE
3767 DO beta = alpha, 3
3768 h_stress(alpha, beta) = h_stress(alpha, beta) &
3769 + ffa*pw_integral_ab(dvg(alpha), dvg(beta))
3770 h_stress(beta, alpha) = h_stress(alpha, beta)
3771 END DO
3772 END IF
3773 END DO
3774
3775 ! Handle the periodicity cases for the Stress Tensor
3776 SELECT CASE (poisson_env%used_grid)
3777 CASE (use_gs_grid)
3778
3779 ! FFT based Poisson-Solver
3780 SELECT CASE (poisson_env%green_fft%method)
3781 CASE (periodic3d, ps_implicit)
3782 ! Do Nothing
3783 CASE (analytic2d, mt2d)
3784 ! Zero the 1 non-periodic component
3785 alpha = poisson_env%green_fft%special_dimension
3786 h_stress(:, alpha) = 0.0_dp
3787 h_stress(alpha, :) = 0.0_dp
3788 cpabort("Stress Tensor not tested for 2D systems.")
3789 CASE (analytic1d, mt1d)
3790 ! Zero the 2 non-periodic components
3791 DO alpha = 1, 3
3792 DO beta = alpha, 3
3793 IF ((alpha /= poisson_env%green_fft%special_dimension) .OR. &
3794 (beta /= poisson_env%green_fft%special_dimension)) THEN
3795 h_stress(alpha, beta) = 0.0_dp
3796 h_stress(beta, alpha) = 0.0_dp
3797 END IF
3798 END DO
3799 END DO
3800 cpabort("Stress Tensor not tested for 1D systems.")
3801 CASE (analytic0d, mt0d, multipole0d)
3802 ! Zero the full stress tensor
3803 h_stress = 0.0_dp
3804 CASE DEFAULT
3805 CALL cp_abort(__location__, &
3806 "unknown poisson method"// &
3807 cp_to_string(poisson_env%green_fft%method))
3808 END SELECT
3809
3810 CASE (use_rs_grid)
3811
3812 ! Wavelet based Poisson-Solver
3813 SELECT CASE (poisson_env%wavelet%method)
3814 CASE (wavelet3d)
3815 ! Do Nothing
3816 CASE (wavelet2d)
3817 ! Zero the 1 non-periodic component
3818 alpha = poisson_env%wavelet%special_dimension
3819 h_stress(:, alpha) = 0.0_dp
3820 h_stress(alpha, :) = 0.0_dp
3821 cpabort("Stress Tensor not tested for 2D systems.")
3822 CASE (wavelet1d)
3823 ! Zero the 2 non-periodic components
3824 cpabort("WAVELET 1D not implemented!")
3825 CASE (wavelet0d)
3826 ! Zero the full stress tensor
3827 h_stress = 0.0_dp
3828 END SELECT
3829
3830 END SELECT
3831 END IF
3832
3833 DO i = 1, 3
3834 CALL pw_pool%give_back_pw(dvg(i))
3835 IF (PRESENT(rhog_aux)) THEN
3836 CALL pw_pool%give_back_pw(dvg_aux(i))
3837 END IF
3838 END DO
3839
3840 CALL timestop(handle)
3841
3842 END SUBROUTINE calc_stress_and_gradient_c1d_gs
3843 SUBROUTINE calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree)
3844 TYPE(pw_poisson_type), INTENT(IN) :: poisson_env
3845 TYPE(pw_c1d_gs_type), INTENT(IN) :: rhog
3846 REAL(KIND=dp) :: ehartree
3847 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rhog_aux
3848 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), OPTIONAL :: h_stress
3849 TYPE(pw_r3d_rs_type), DIMENSION(3), INTENT(INOUT), OPTIONAL :: dvhartree
3850
3851 CHARACTER(len=*), PARAMETER :: routinen = 'pw_poisson_set'
3852
3853 REAL(kind=dp) :: ffa
3854 INTEGER :: alpha, beta, n(3), handle, i
3855 TYPE(pw_c1d_gs_type) :: dvg(3), dvg_aux(3)
3856 TYPE(pw_pool_type), POINTER :: pw_pool
3857
3858 CALL timeset(routinen, handle)
3859
3860 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
3861
3862 DO i = 1, 3
3863 CALL pw_pool%create_pw(dvg(i))
3864 n = 0
3865 n(i) = 1
3866 CALL pw_copy(rhog, dvg(i))
3867 CALL pw_derive(dvg(i), n)
3868 IF (PRESENT(rhog_aux)) THEN
3869 CALL pw_pool%create_pw(dvg_aux(i))
3870 CALL pw_copy(rhog_aux, dvg_aux(i))
3871 CALL pw_derive(dvg_aux(i), n)
3872 END IF
3873 END DO
3874 ! save the derivatives
3875 IF (PRESENT(dvhartree)) THEN
3876 DO i = 1, 3
3877 CALL pw_transfer(dvg(i), dvhartree(i))
3878 END DO
3879 END IF
3880 ! Calculate the contribution to the stress tensor this is only the contribution from
3881 ! the Greens FUNCTION and the volume factor of the plane waves
3882 IF (PRESENT(h_stress)) THEN
3883 ffa = -1.0_dp/fourpi
3884 h_stress = 0.0_dp
3885 DO alpha = 1, 3
3886 h_stress(alpha, alpha) = ehartree
3887 IF (PRESENT(rhog_aux)) THEN
3888 DO beta = alpha, 3
3889 h_stress(alpha, beta) = h_stress(alpha, beta) &
3890 + ffa*pw_integral_ab(dvg_aux(alpha), dvg(beta))
3891 h_stress(beta, alpha) = h_stress(alpha, beta)
3892 END DO
3893 ELSE
3894 DO beta = alpha, 3
3895 h_stress(alpha, beta) = h_stress(alpha, beta) &
3896 + ffa*pw_integral_ab(dvg(alpha), dvg(beta))
3897 h_stress(beta, alpha) = h_stress(alpha, beta)
3898 END DO
3899 END IF
3900 END DO
3901
3902 ! Handle the periodicity cases for the Stress Tensor
3903 SELECT CASE (poisson_env%used_grid)
3904 CASE (use_gs_grid)
3905
3906 ! FFT based Poisson-Solver
3907 SELECT CASE (poisson_env%green_fft%method)
3908 CASE (periodic3d, ps_implicit)
3909 ! Do Nothing
3910 CASE (analytic2d, mt2d)
3911 ! Zero the 1 non-periodic component
3912 alpha = poisson_env%green_fft%special_dimension
3913 h_stress(:, alpha) = 0.0_dp
3914 h_stress(alpha, :) = 0.0_dp
3915 cpabort("Stress Tensor not tested for 2D systems.")
3916 CASE (analytic1d, mt1d)
3917 ! Zero the 2 non-periodic components
3918 DO alpha = 1, 3
3919 DO beta = alpha, 3
3920 IF ((alpha /= poisson_env%green_fft%special_dimension) .OR. &
3921 (beta /= poisson_env%green_fft%special_dimension)) THEN
3922 h_stress(alpha, beta) = 0.0_dp
3923 h_stress(beta, alpha) = 0.0_dp
3924 END IF
3925 END DO
3926 END DO
3927 cpabort("Stress Tensor not tested for 1D systems.")
3928 CASE (analytic0d, mt0d, multipole0d)
3929 ! Zero the full stress tensor
3930 h_stress = 0.0_dp
3931 CASE DEFAULT
3932 CALL cp_abort(__location__, &
3933 "unknown poisson method"// &
3934 cp_to_string(poisson_env%green_fft%method))
3935 END SELECT
3936
3937 CASE (use_rs_grid)
3938
3939 ! Wavelet based Poisson-Solver
3940 SELECT CASE (poisson_env%wavelet%method)
3941 CASE (wavelet3d)
3942 ! Do Nothing
3943 CASE (wavelet2d)
3944 ! Zero the 1 non-periodic component
3945 alpha = poisson_env%wavelet%special_dimension
3946 h_stress(:, alpha) = 0.0_dp
3947 h_stress(alpha, :) = 0.0_dp
3948 cpabort("Stress Tensor not tested for 2D systems.")
3949 CASE (wavelet1d)
3950 ! Zero the 2 non-periodic components
3951 cpabort("WAVELET 1D not implemented!")
3952 CASE (wavelet0d)
3953 ! Zero the full stress tensor
3954 h_stress = 0.0_dp
3955 END SELECT
3956
3957 END SELECT
3958 END IF
3959
3960 DO i = 1, 3
3961 CALL pw_pool%give_back_pw(dvg(i))
3962 IF (PRESENT(rhog_aux)) THEN
3963 CALL pw_pool%give_back_pw(dvg_aux(i))
3964 END IF
3965 END DO
3966
3967 CALL timestop(handle)
3968
3969 END SUBROUTINE calc_stress_and_gradient_r3d_rs
3970
3971! **************************************************************************************************
3972!> \brief sets cell, grids and parameters used by the poisson solver
3973!> You should call this at least once (and set everything)
3974!> before using the poisson solver.
3975!> Smart, doesn't set the thing twice to the same value
3976!> Keeps track of the need to rebuild the poisson_env
3977!> \param poisson_env ...
3978!> \param cell_hmat ...
3979!> \param parameters ...
3980!> \param pw_pools ...
3981!> \param use_level ...
3982!> \param mt_super_ref_pw_grid ...
3983!> \param dct_pw_grid ...
3984!> \param force_rebuild ...
3985!> \author fawzi
3986!> \note
3987!> Checks everything at the end. This means that after *each* call to
3988!> this method the poisson env must be fully ready, so the first time
3989!> you have to set everything at once. Change this behaviour?
3990! **************************************************************************************************
3991 SUBROUTINE pw_poisson_set(poisson_env, cell_hmat, parameters, pw_pools, use_level, &
3992 mt_super_ref_pw_grid, dct_pw_grid, force_rebuild)
3993
3994 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
3995 REAL(kind=dp), DIMENSION(3, 3), INTENT(IN), &
3996 OPTIONAL :: cell_hmat
3997 TYPE(pw_poisson_parameter_type), INTENT(IN), &
3998 OPTIONAL :: parameters
3999 TYPE(pw_pool_p_type), DIMENSION(:), OPTIONAL, &
4000 POINTER :: pw_pools
4001 INTEGER, INTENT(in), OPTIONAL :: use_level
4002 TYPE(pw_grid_type), OPTIONAL, POINTER :: mt_super_ref_pw_grid, dct_pw_grid
4003 LOGICAL, INTENT(in), OPTIONAL :: force_rebuild
4004
4005 CHARACTER(len=*), PARAMETER :: routinen = 'pw_poisson_set'
4006
4007 INTEGER :: handle, i
4008 LOGICAL :: same
4009 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: tmp_pools
4010
4011 CALL timeset(routinen, handle)
4012
4013 IF (PRESENT(parameters)) &
4014 poisson_env%parameters = parameters
4015
4016 IF (PRESENT(cell_hmat)) THEN
4017 IF (any(poisson_env%cell_hmat /= cell_hmat)) &
4018 CALL pw_poisson_cleanup(poisson_env)
4019 poisson_env%cell_hmat(:, :) = cell_hmat(:, :)
4020 poisson_env%rebuild = .true.
4021 END IF
4022
4023 IF (PRESENT(pw_pools)) THEN
4024 cpassert(ASSOCIATED(pw_pools))
4025 same = .false.
4026 IF (ASSOCIATED(poisson_env%pw_pools)) THEN
4027 same = SIZE(poisson_env%pw_pools) == SIZE(pw_pools)
4028 IF (same) THEN
4029 DO i = 1, SIZE(pw_pools)
4030 IF (.NOT. ASSOCIATED(poisson_env%pw_pools(i)%pool, &
4031 pw_pools(i)%pool)) same = .false.
4032 END DO
4033 END IF
4034 END IF
4035 IF (.NOT. same) THEN
4036 poisson_env%rebuild = .true.
4037 CALL pw_pools_copy(pw_pools, tmp_pools)
4038 CALL pw_pools_dealloc(poisson_env%pw_pools)
4039 poisson_env%pw_pools => tmp_pools
4040 END IF
4041 END IF
4042
4043 IF (PRESENT(use_level)) poisson_env%pw_level = use_level
4044
4045 IF (PRESENT(dct_pw_grid)) THEN
4046 IF (ASSOCIATED(dct_pw_grid)) THEN
4047 CALL pw_grid_retain(dct_pw_grid)
4048 END IF
4049 CALL pw_grid_release(poisson_env%dct_pw_grid)
4050 poisson_env%dct_pw_grid => dct_pw_grid
4051 END IF
4052
4053 IF (PRESENT(mt_super_ref_pw_grid)) THEN
4054 IF (ASSOCIATED(mt_super_ref_pw_grid)) THEN
4055 CALL pw_grid_retain(mt_super_ref_pw_grid)
4056 END IF
4057 CALL pw_grid_release(poisson_env%mt_super_ref_pw_grid)
4058 poisson_env%mt_super_ref_pw_grid => mt_super_ref_pw_grid
4059 END IF
4060
4061 IF (PRESENT(force_rebuild)) THEN
4062 IF (force_rebuild) poisson_env%rebuild = .true.
4063 END IF
4064
4065 CALL pw_poisson_check(poisson_env)
4066
4067 CALL timestop(handle)
4068
4069 END SUBROUTINE pw_poisson_set
4070
4071END MODULE pw_poisson_methods
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
dielectric_methods::dielectric_compute
Definition dielectric_methods.F:49
pw_methods::pw_copy
Definition pw_methods.F:145
pw_methods::pw_integral_ab
Definition pw_methods.F:221
pw_methods::pw_multiply_with
Definition pw_methods.F:202
pw_methods::pw_transfer
Definition pw_methods.F:303
pw_poisson_methods::pw_poisson_rebuild
Definition pw_poisson_methods.F:73
pw_poisson_methods::pw_poisson_solve
Definition pw_poisson_methods.F:78
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
dielectric_methods
methods for evaluating the dielectric constant
Definition dielectric_methods.F:14
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::fourpi
real(kind=dp), parameter, public fourpi
Definition mathconstants.F:113
mt_util
Definition mt_util.F:9
mt_util::mt0d
integer, parameter, public mt0d
Definition mt_util.F:33
mt_util::mt2d
integer, parameter, public mt2d
Definition mt_util.F:33
mt_util::mt1d
integer, parameter, public mt1d
Definition mt_util.F:33
ps_implicit_methods
The implicit (generalized) Poisson solver.
Definition ps_implicit_methods.F:16
ps_implicit_methods::implicit_poisson_solver_periodic
subroutine, public implicit_poisson_solver_periodic(poisson_env, density, v_new, ehartree)
implicit Poisson solver for periodic boundary conditions
Definition ps_implicit_methods.F:187
ps_implicit_methods::implicit_poisson_solver_mixed
subroutine, public implicit_poisson_solver_mixed(poisson_env, density, v_new, electric_enthalpy)
implicit Poisson solver for mixed boundary conditions (Neumann + Dirichlet)
Definition ps_implicit_methods.F:760
ps_implicit_methods::implicit_poisson_solver_neumann
subroutine, public implicit_poisson_solver_neumann(poisson_env, density, v_new, ehartree)
implicit Poisson solver: zero-average solution of the Poisson equation subject to homogeneous Neumann...
Definition ps_implicit_methods.F:325
ps_implicit_methods::implicit_poisson_solver_mixed_periodic
subroutine, public implicit_poisson_solver_mixed_periodic(poisson_env, density, v_new, electric_enthalpy)
implicit Poisson solver for mixed-periodic boundary conditions (periodic + Dirichlet)
Definition ps_implicit_methods.F:498
ps_implicit_methods::ps_implicit_create
subroutine, public ps_implicit_create(pw_pool, poisson_params, dct_pw_grid, green, ps_implicit_env)
Creates implicit Poisson solver environment.
Definition ps_implicit_methods.F:88
ps_implicit_types
Types containing essential information for running implicit (iterative) Poisson solver.
Definition ps_implicit_types.F:15
ps_implicit_types::neumann_bc
integer, parameter, public neumann_bc
Definition ps_implicit_types.F:32
ps_implicit_types::mixed_bc
integer, parameter, public mixed_bc
Definition ps_implicit_types.F:32
ps_implicit_types::mixed_periodic_bc
integer, parameter, public mixed_periodic_bc
Definition ps_implicit_types.F:32
ps_implicit_types::periodic_bc
integer, parameter, public periodic_bc
Definition ps_implicit_types.F:32
ps_wavelet_methods
Definition and initialisation of the ps_wavelet data type. \history 01.2014 Renamed from ps_wavelet_t...
Definition ps_wavelet_methods.F:13
ps_wavelet_methods::ps_wavelet_create
subroutine, public ps_wavelet_create(poisson_params, wavelet, pw_grid)
creates the ps_wavelet_type which is needed for the link to the Poisson Solver of Luigi Genovese
Definition ps_wavelet_methods.F:57
ps_wavelet_methods::ps_wavelet_solve
subroutine, public ps_wavelet_solve(wavelet, pw_grid)
...
Definition ps_wavelet_methods.F:446
ps_wavelet_methods::z_slices_to_cp2k_distribution
subroutine, public z_slices_to_cp2k_distribution(density, wavelet, pw_grid)
...
Definition ps_wavelet_methods.F:325
ps_wavelet_methods::cp2k_distribution_to_z_slices
subroutine, public cp2k_distribution_to_z_slices(density, wavelet, pw_grid)
...
Definition ps_wavelet_methods.F:169
ps_wavelet_types
Definition and initialisation of the ps_wavelet data type.
Definition ps_wavelet_types.F:12
ps_wavelet_types::wavelet3d
integer, parameter, public wavelet3d
Definition ps_wavelet_types.F:23
ps_wavelet_types::wavelet0d
integer, parameter, public wavelet0d
Definition ps_wavelet_types.F:23
ps_wavelet_types::wavelet1d
integer, parameter, public wavelet1d
Definition ps_wavelet_types.F:23
ps_wavelet_types::wavelet2d
integer, parameter, public wavelet2d
Definition ps_wavelet_types.F:23
pw_grid_types
Definition pw_grid_types.F:13
pw_grids
This module defines the grid data type and some basic operations on it.
Definition pw_grids.F:36
pw_grids::pw_grid_compare
logical function, public pw_grid_compare(grida, gridb)
Check if two pw_grids are equal.
Definition pw_grids.F:147
pw_grids::pw_grid_release
subroutine, public pw_grid_release(pw_grid)
releases the given pw grid
Definition pw_grids.F:2133
pw_grids::pw_grid_retain
subroutine, public pw_grid_retain(pw_grid)
retains the given pw grid
Definition pw_grids.F:2117
pw_methods
Definition pw_methods.F:25
pw_methods::pw_derive
subroutine, public pw_derive(pw, n)
Calculate the derivative of a plane wave vector.
Definition pw_methods.F:10106
pw_poisson_methods
Definition pw_poisson_methods.F:13
pw_poisson_methods::pw_poisson_set
subroutine, public pw_poisson_set(poisson_env, cell_hmat, parameters, pw_pools, use_level, mt_super_ref_pw_grid, dct_pw_grid, force_rebuild)
sets cell, grids and parameters used by the poisson solver You should call this at least once (and se...
Definition pw_poisson_methods.F:3993
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_poisson_types::pw_poisson_wavelet
integer, parameter, public pw_poisson_wavelet
Definition pw_poisson_types.F:66
pw_poisson_types::pw_green_create
subroutine, public pw_green_create(green, poisson_params, cell_hmat, pw_pool, mt_super_ref_pw_grid, dct_pw_grid)
Allocates and sets up the green functions for the fft based poisson solvers.
Definition pw_poisson_types.F:182
pw_poisson_types::pw_poisson_periodic
integer, parameter, public pw_poisson_periodic
Definition pw_poisson_types.F:66
pw_poisson_types::pw_green_release
subroutine, public pw_green_release(gftype, pw_pool)
destroys the type (deallocates data)
Definition pw_poisson_types.F:418
pw_poisson_types::pw_poisson_none
integer, parameter, public pw_poisson_none
Definition pw_poisson_types.F:66
pw_poisson_types::pw_poisson_mt
integer, parameter, public pw_poisson_mt
Definition pw_poisson_types.F:66
pw_poisson_types::analytic2d
integer, parameter, public analytic2d
Definition pw_poisson_types.F:80
pw_poisson_types::analytic1d
integer, parameter, public analytic1d
Definition pw_poisson_types.F:80
pw_poisson_types::periodic3d
integer, parameter, public periodic3d
Definition pw_poisson_types.F:80
pw_poisson_types::ps_implicit
integer, parameter, public ps_implicit
Definition pw_poisson_types.F:80
pw_poisson_types::analytic0d
integer, parameter, public analytic0d
Definition pw_poisson_types.F:80
pw_poisson_types::multipole0d
integer, parameter, public multipole0d
Definition pw_poisson_types.F:80
pw_poisson_types::pw_poisson_implicit
integer, parameter, public pw_poisson_implicit
Definition pw_poisson_types.F:66
pw_poisson_types::pw_poisson_analytic
integer, parameter, public pw_poisson_analytic
Definition pw_poisson_types.F:66
pw_poisson_types::do_ewald_spme
integer, parameter, public do_ewald_spme
Definition pw_poisson_types.F:75
pw_poisson_types::pw_poisson_multipole
integer, parameter, public pw_poisson_multipole
Definition pw_poisson_types.F:66
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_pool_types::pw_pools_dealloc
subroutine, public pw_pools_dealloc(pools)
deallocates the given pools (releasing each of the underlying pools)
Definition pw_pool_types.F:1269
pw_pool_types::pw_pools_copy
subroutine, public pw_pools_copy(source_pools, target_pools)
copies a multigrid pool, the underlying pools are shared
Definition pw_pool_types.F:1248
pw_types
Definition pw_types.F:24
ps_wavelet_types::ps_wavelet_type
Definition ps_wavelet_types.F:36
pw_grid_types::pw_grid_type
Definition pw_grid_types.F:62
pw_poisson_types::greens_fn_type
contains all the informations needed by the fft based poisson solvers
Definition pw_poisson_types.F:145
pw_poisson_types::pw_poisson_parameter_type
parameters for the poisson solver independet of input_section
Definition pw_poisson_types.F:96
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:122
pw_pool_types::pw_pool_p_type
to create arrays of pools
Definition pw_pool_types.F:135
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62