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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 2000-2026 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, mt2d_kernel_strain
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, pw_func_u_convolution
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
99 INTERFACE mt2d_hartree_stress
100 MODULE PROCEDURE mt2d_hartree_stress_r3d_rs, mt2d_hartree_stress_c1d_gs
101 END INTERFACE
102
103CONTAINS
104
105! **************************************************************************************************
106!> \brief removes all the object created from the parameters pw_pools and cell
107!> and used to solve the poisson equation like the green function and
108!> all the things allocated in pw_poisson_rebuild
109!> \param poisson_env ...
110!> \par History
111!> none
112! **************************************************************************************************
113 SUBROUTINE pw_poisson_cleanup(poisson_env)
114 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
115
116 TYPE(pw_pool_type), POINTER :: pw_pool
117
118 NULLIFY (pw_pool)
119 IF (ASSOCIATED(poisson_env%pw_pools)) THEN
120 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
121 END IF
122 IF (ASSOCIATED(poisson_env%green_fft)) THEN
123 CALL pw_green_release(poisson_env%green_fft, pw_pool=pw_pool)
124 DEALLOCATE (poisson_env%green_fft)
125 END IF
126 poisson_env%rebuild = .true.
127
128 END SUBROUTINE pw_poisson_cleanup
129
130! **************************************************************************************************
131!> \brief checks if pw_poisson_rebuild has to be called and calls it if needed
132!> \param poisson_env the object to be checked
133!> \author fawzi
134! **************************************************************************************************
135 SUBROUTINE pw_poisson_check(poisson_env)
136 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
137
138 LOGICAL :: rebuild
139 TYPE(greens_fn_type), POINTER :: green
140 TYPE(ps_wavelet_type), POINTER :: wavelet
141
142 cpassert(ASSOCIATED(poisson_env%pw_pools))
143 cpassert(poisson_env%pw_level >= lbound(poisson_env%pw_pools, 1))
144 cpassert(poisson_env%pw_level <= ubound(poisson_env%pw_pools, 1))
145 green => poisson_env%green_fft
146 wavelet => poisson_env%wavelet
147 rebuild = poisson_env%rebuild
148 rebuild = rebuild .OR. (poisson_env%method /= poisson_env%parameters%solver) &
149 .OR. .NOT. ASSOCIATED(green)
150 poisson_env%method = poisson_env%parameters%solver
151
152 IF (poisson_env%method == pw_poisson_wavelet) THEN
153 poisson_env%used_grid = use_rs_grid
154 ELSE
155 poisson_env%used_grid = use_gs_grid
156 END IF
157 IF (.NOT. rebuild) THEN
158 IF (poisson_env%parameters%ewald_type == do_ewald_spme) THEN
159 rebuild = (poisson_env%parameters%ewald_alpha /= green%p3m_alpha) .OR. rebuild
160 rebuild = (poisson_env%parameters%ewald_o_spline /= green%p3m_order) .OR. rebuild
161 END IF
162 SELECT CASE (poisson_env%method)
163 CASE (pw_poisson_analytic)
164 SELECT CASE (green%method)
165 CASE (analytic0d, analytic1d, analytic2d, periodic3d)
166 CASE default
167 rebuild = .true.
168 END SELECT
169 CASE (pw_poisson_mt)
170 SELECT CASE (green%method)
171 CASE (mt0d, mt1d, mt2d)
172 CASE default
173 rebuild = .true.
174 END SELECT
175 rebuild = (poisson_env%parameters%mt_alpha /= green%mt_alpha) .OR. rebuild
176 CASE (pw_poisson_wavelet)
177 rebuild = (poisson_env%parameters%wavelet_scf_type /= wavelet%itype_scf) .OR. rebuild
178 CASE default
179 cpabort("Unknown Poisson solver")
180 END SELECT
181 END IF
182 IF (rebuild) THEN
183 poisson_env%rebuild = .true.
184 CALL pw_poisson_cleanup(poisson_env)
185 END IF
186 END SUBROUTINE pw_poisson_check
187
188! **************************************************************************************************
189!> \brief rebuilds all the internal values needed to use the poisson solver
190!> \param poisson_env the environment to rebuild
191!> \param density ...
192!> \author fawzi
193!> \note
194!> rebuilds if poisson_env%rebuild is true
195! **************************************************************************************************
196 SUBROUTINE pw_poisson_rebuild_nodens(poisson_env)
197 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
198
199 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_rebuild'
200
201 INTEGER :: handle
202
203 CALL timeset(routinen, handle)
204
205 cpassert(ASSOCIATED(poisson_env%pw_pools))
206
207 IF (poisson_env%rebuild) THEN
208 CALL pw_poisson_cleanup(poisson_env)
209 SELECT CASE (poisson_env%parameters%solver)
210 CASE (pw_poisson_periodic, pw_poisson_analytic, pw_poisson_mt, pw_poisson_multipole)
211 ALLOCATE (poisson_env%green_fft)
212 CALL pw_green_create(poisson_env%green_fft, cell_hmat=poisson_env%cell_hmat, &
213 pw_pool=poisson_env%pw_pools(poisson_env%pw_level)%pool, &
214 poisson_params=poisson_env%parameters, &
215 mt_super_ref_pw_grid=poisson_env%mt_super_ref_pw_grid, &
216 dct_pw_grid=poisson_env%dct_pw_grid)
217 CASE (pw_poisson_wavelet)
218 cpabort("Wavelet solver requires a density!")
219 CASE (pw_poisson_implicit)
220 ALLOCATE (poisson_env%green_fft)
221 CALL pw_green_create(poisson_env%green_fft, cell_hmat=poisson_env%cell_hmat, &
222 pw_pool=poisson_env%pw_pools(poisson_env%pw_level)%pool, &
223 poisson_params=poisson_env%parameters, &
224 mt_super_ref_pw_grid=poisson_env%mt_super_ref_pw_grid, &
225 dct_pw_grid=poisson_env%dct_pw_grid)
226 CALL ps_implicit_create(poisson_env%pw_pools(poisson_env%pw_level)%pool, &
227 poisson_env%parameters, &
228 poisson_env%dct_pw_grid, &
229 poisson_env%green_fft, poisson_env%implicit_env)
230 CASE (pw_poisson_none)
231 CASE default
232 cpabort("Unknown Poisson solver")
233 END SELECT
234 poisson_env%rebuild = .false.
235 END IF
236
237 CALL timestop(handle)
238
239 END SUBROUTINE pw_poisson_rebuild_nodens
240
241! **************************************************************************************************
242!> \brief rebuilds all the internal values needed to use the poisson solver
243!> \param poisson_env the environment to rebuild
244!> \param density ...
245!> \author fawzi
246!> \note
247!> rebuilds if poisson_env%rebuild is true
248! **************************************************************************************************
249 SUBROUTINE pw_poisson_rebuild_r3d_rs (poisson_env, density)
250 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
251 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
252
253 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_rebuild'
254
255 INTEGER :: handle
256
257 CALL timeset(routinen, handle)
258
259 cpassert(ASSOCIATED(poisson_env%pw_pools))
260
261 IF (poisson_env%rebuild) THEN
262 CALL pw_poisson_cleanup(poisson_env)
263 SELECT CASE (poisson_env%parameters%solver)
264 CASE (pw_poisson_periodic, pw_poisson_analytic, pw_poisson_mt, pw_poisson_multipole)
265 ALLOCATE (poisson_env%green_fft)
266 CALL pw_green_create(poisson_env%green_fft, cell_hmat=poisson_env%cell_hmat, &
267 pw_pool=poisson_env%pw_pools(poisson_env%pw_level)%pool, &
268 poisson_params=poisson_env%parameters, &
269 mt_super_ref_pw_grid=poisson_env%mt_super_ref_pw_grid, &
270 dct_pw_grid=poisson_env%dct_pw_grid)
271 CASE (pw_poisson_wavelet)
272 cpassert(ASSOCIATED(density%pw_grid))
273 CALL ps_wavelet_create(poisson_env%parameters, poisson_env%wavelet, &
274 density%pw_grid)
275 CASE (pw_poisson_implicit)
276 ALLOCATE (poisson_env%green_fft)
277 CALL pw_green_create(poisson_env%green_fft, cell_hmat=poisson_env%cell_hmat, &
278 pw_pool=poisson_env%pw_pools(poisson_env%pw_level)%pool, &
279 poisson_params=poisson_env%parameters, &
280 mt_super_ref_pw_grid=poisson_env%mt_super_ref_pw_grid, &
281 dct_pw_grid=poisson_env%dct_pw_grid)
282 CALL ps_implicit_create(poisson_env%pw_pools(poisson_env%pw_level)%pool, &
283 poisson_env%parameters, &
284 poisson_env%dct_pw_grid, &
285 poisson_env%green_fft, poisson_env%implicit_env)
286 CASE (pw_poisson_none)
287 CASE default
288 cpabort("Unknown Poisson solver")
289 END SELECT
290 poisson_env%rebuild = .false.
291 END IF
292
293 CALL timestop(handle)
294
295 END SUBROUTINE pw_poisson_rebuild_r3d_rs
296! **************************************************************************************************
297!> \brief rebuilds all the internal values needed to use the poisson solver
298!> \param poisson_env the environment to rebuild
299!> \param density ...
300!> \author fawzi
301!> \note
302!> rebuilds if poisson_env%rebuild is true
303! **************************************************************************************************
304 SUBROUTINE pw_poisson_rebuild_c1d_gs (poisson_env, density)
305 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
306 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
307
308 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_rebuild'
309
310 INTEGER :: handle
311
312 CALL timeset(routinen, handle)
313
314 cpassert(ASSOCIATED(poisson_env%pw_pools))
315
316 IF (poisson_env%rebuild) THEN
317 CALL pw_poisson_cleanup(poisson_env)
318 SELECT CASE (poisson_env%parameters%solver)
319 CASE (pw_poisson_periodic, pw_poisson_analytic, pw_poisson_mt, pw_poisson_multipole)
320 ALLOCATE (poisson_env%green_fft)
321 CALL pw_green_create(poisson_env%green_fft, cell_hmat=poisson_env%cell_hmat, &
322 pw_pool=poisson_env%pw_pools(poisson_env%pw_level)%pool, &
323 poisson_params=poisson_env%parameters, &
324 mt_super_ref_pw_grid=poisson_env%mt_super_ref_pw_grid, &
325 dct_pw_grid=poisson_env%dct_pw_grid)
326 CASE (pw_poisson_wavelet)
327 cpassert(ASSOCIATED(density%pw_grid))
328 CALL ps_wavelet_create(poisson_env%parameters, poisson_env%wavelet, &
329 density%pw_grid)
330 CASE (pw_poisson_implicit)
331 ALLOCATE (poisson_env%green_fft)
332 CALL pw_green_create(poisson_env%green_fft, cell_hmat=poisson_env%cell_hmat, &
333 pw_pool=poisson_env%pw_pools(poisson_env%pw_level)%pool, &
334 poisson_params=poisson_env%parameters, &
335 mt_super_ref_pw_grid=poisson_env%mt_super_ref_pw_grid, &
336 dct_pw_grid=poisson_env%dct_pw_grid)
337 CALL ps_implicit_create(poisson_env%pw_pools(poisson_env%pw_level)%pool, &
338 poisson_env%parameters, &
339 poisson_env%dct_pw_grid, &
340 poisson_env%green_fft, poisson_env%implicit_env)
341 CASE (pw_poisson_none)
342 CASE default
343 cpabort("Unknown Poisson solver")
344 END SELECT
345 poisson_env%rebuild = .false.
346 END IF
347
348 CALL timestop(handle)
349
350 END SUBROUTINE pw_poisson_rebuild_c1d_gs
351
352! **************************************************************************************************
353!> \brief Solve Poisson equation in a plane wave basis set
354!> Obtains electrostatic potential and its derivatives with respect to r
355!> from the density
356!> \param poisson_env ...
357!> \param density ...
358!> \param ehartree ...
359!> \param h_stress ...
360!> \param rho_core ...
361!> \param greenfn ...
362!> \param aux_density Hartree energy and stress tensor between 2 different densities
363!> \par History
364!> JGH (13-Mar-2001) : completely revised
365!> \author apsi
366! **************************************************************************************************
367 SUBROUTINE pw_poisson_solve_nov_nodv_r3d_rs (poisson_env, density, ehartree, &
368 h_stress, rho_core, greenfn, aux_density)
369
370 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
371 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
372 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
373 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
374 OPTIONAL :: h_stress
375 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
376 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
377
378 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
379
380 INTEGER :: handle
381 LOGICAL :: has_dielectric
382 TYPE(pw_grid_type), POINTER :: pw_grid
383 TYPE(pw_pool_type), POINTER :: pw_pool
384 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
385 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux, tmpg
386
387 CALL timeset(routinen, handle)
388
389 CALL pw_poisson_rebuild(poisson_env, density)
390
391 has_dielectric = poisson_env%parameters%has_dielectric
392
393 ! point pw
394 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
395 pw_grid => pw_pool%pw_grid
396 ! density in G space
397 CALL pw_pool%create_pw(rhog)
398 IF (PRESENT(aux_density)) THEN
399 CALL pw_pool%create_pw(rhog_aux)
400 END IF
401
402 SELECT CASE (poisson_env%used_grid)
403 CASE (use_gs_grid)
404
405 SELECT CASE (poisson_env%green_fft%method)
406 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
407
408 CALL pw_transfer(density, rhog)
409 IF (PRESENT(aux_density)) THEN
410 CALL pw_transfer(aux_density, rhog_aux)
411 END IF
412 IF (PRESENT(ehartree)) THEN
413 CALL pw_pool%create_pw(tmpg)
414 CALL pw_copy(rhog, tmpg)
415 END IF
416 IF (PRESENT(greenfn)) THEN
417 influence_fn = greenfn
418 ELSE
419 influence_fn = poisson_env%green_fft%influence_fn
420 END IF
421 CALL pw_multiply_with(rhog, influence_fn)
422 IF (PRESENT(aux_density)) THEN
423 CALL pw_multiply_with(rhog_aux, influence_fn)
424 END IF
425 IF (PRESENT(ehartree)) THEN
426 IF (PRESENT(aux_density)) THEN
427 ehartree = 0.5_dp*pw_integral_ab(rhog_aux, tmpg)
428 ELSE
429 ehartree = 0.5_dp*pw_integral_ab(rhog, tmpg)
430 END IF
431 CALL pw_pool%give_back_pw(tmpg)
432 END IF
433
434 CASE (ps_implicit)
435
436 IF (PRESENT(h_stress)) THEN
437 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
438 END IF
439
440 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
441 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
442 CASE (periodic_bc, mixed_periodic_bc)
443 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
444 poisson_env%diel_rs_grid, &
445 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
446 density, rho_core=rho_core)
447 CASE (neumann_bc, mixed_bc)
448 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
449 poisson_env%diel_rs_grid, &
450 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
451 poisson_env%dct_pw_grid, &
452 poisson_env%parameters%ps_implicit_params%neumann_directions, &
453 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
454 poisson_env%implicit_env%dct_env%dests_expand, &
455 poisson_env%implicit_env%dct_env%srcs_expand, &
456 poisson_env%implicit_env%dct_env%flipg_stat, &
457 poisson_env%implicit_env%dct_env%bounds_shftd, &
458 density, rho_core=rho_core)
459 END SELECT
460 END IF
461
462 CALL pw_pool%create_pw(rhor)
463 CALL pw_pool%create_pw(vhartree_rs)
464 CALL pw_transfer(density, rhor)
465
466 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
467 CASE (periodic_bc)
468 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
469 ehartree=ehartree)
470 CASE (neumann_bc)
471 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
472 ehartree=ehartree)
473 CASE (mixed_periodic_bc)
474 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
475 electric_enthalpy=ehartree)
476 CASE (mixed_bc)
477 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
478 electric_enthalpy=ehartree)
479 END SELECT
480
481 IF (PRESENT(aux_density)) THEN
482 CALL pw_transfer(aux_density, rhor)
483 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
484 END IF
485
486 CALL pw_pool%give_back_pw(rhor)
487 CALL pw_pool%give_back_pw(vhartree_rs)
488
489 CASE DEFAULT
490 CALL cp_abort(__location__, &
491 "unknown poisson method "// &
492 cp_to_string(poisson_env%green_fft%method))
493 END SELECT
494
495 CASE (use_rs_grid)
496
497 CALL pw_pool%create_pw(rhor)
498 CALL pw_transfer(density, rhor)
499 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
500 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
501 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
502 IF (PRESENT(ehartree)) THEN
503 IF (PRESENT(aux_density)) THEN
504 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhor)
505 ELSE
506 ehartree = 0.5_dp*pw_integral_ab(density, rhor)
507 END IF
508 END IF
509 IF (PRESENT(h_stress)) THEN
510 CALL pw_transfer(rhor, rhog)
511 IF (PRESENT(aux_density)) THEN
512 CALL pw_transfer(aux_density, rhor)
513 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
514 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
515 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
516 CALL pw_transfer(rhor, rhog_aux)
517 END IF
518 END IF
519 CALL pw_pool%give_back_pw(rhor)
520
521 END SELECT
522
523 IF (PRESENT(aux_density)) THEN
524 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress)
525 ELSE
526 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress)
527 END IF
528 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
529
530 CALL pw_pool%give_back_pw(rhog)
531 IF (PRESENT(aux_density)) THEN
532 CALL pw_pool%give_back_pw(rhog_aux)
533 END IF
534
535 CALL timestop(handle)
536
537 END SUBROUTINE pw_poisson_solve_nov_nodv_r3d_rs
538! **************************************************************************************************
539!> \brief Solve Poisson equation in a plane wave basis set
540!> Obtains electrostatic potential and its derivatives with respect to r
541!> from the density
542!> \param poisson_env ...
543!> \param density ...
544!> \param ehartree ...
545!> \param h_stress ...
546!> \param rho_core ...
547!> \param greenfn ...
548!> \param aux_density Hartree energy and stress tensor between 2 different densities
549!> \par History
550!> JGH (13-Mar-2001) : completely revised
551!> \author apsi
552! **************************************************************************************************
553 SUBROUTINE pw_poisson_solve_nov_nodv_c1d_gs (poisson_env, density, ehartree, &
554 h_stress, rho_core, greenfn, aux_density)
555
556 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
557 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
558 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
559 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
560 OPTIONAL :: h_stress
561 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
562 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
563
564 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
565
566 INTEGER :: handle
567 LOGICAL :: has_dielectric
568 TYPE(pw_grid_type), POINTER :: pw_grid
569 TYPE(pw_pool_type), POINTER :: pw_pool
570 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
571 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux, tmpg
572
573 CALL timeset(routinen, handle)
574
575 CALL pw_poisson_rebuild(poisson_env, density)
576
577 has_dielectric = poisson_env%parameters%has_dielectric
578
579 ! point pw
580 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
581 pw_grid => pw_pool%pw_grid
582 ! density in G space
583 CALL pw_pool%create_pw(rhog)
584 IF (PRESENT(aux_density)) THEN
585 CALL pw_pool%create_pw(rhog_aux)
586 END IF
587
588 SELECT CASE (poisson_env%used_grid)
589 CASE (use_gs_grid)
590
591 SELECT CASE (poisson_env%green_fft%method)
592 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
593
594 CALL pw_transfer(density, rhog)
595 IF (PRESENT(aux_density)) THEN
596 CALL pw_transfer(aux_density, rhog_aux)
597 END IF
598 IF (PRESENT(ehartree)) THEN
599 CALL pw_pool%create_pw(tmpg)
600 CALL pw_copy(rhog, tmpg)
601 END IF
602 IF (PRESENT(greenfn)) THEN
603 influence_fn = greenfn
604 ELSE
605 influence_fn = poisson_env%green_fft%influence_fn
606 END IF
607 CALL pw_multiply_with(rhog, influence_fn)
608 IF (PRESENT(aux_density)) THEN
609 CALL pw_multiply_with(rhog_aux, influence_fn)
610 END IF
611 IF (PRESENT(ehartree)) THEN
612 IF (PRESENT(aux_density)) THEN
613 ehartree = 0.5_dp*pw_integral_ab(rhog_aux, tmpg)
614 ELSE
615 ehartree = 0.5_dp*pw_integral_ab(rhog, tmpg)
616 END IF
617 CALL pw_pool%give_back_pw(tmpg)
618 END IF
619
620 CASE (ps_implicit)
621
622 IF (PRESENT(h_stress)) THEN
623 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
624 END IF
625
626 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
627 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
628 CASE (periodic_bc, mixed_periodic_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 density, rho_core=rho_core)
633 CASE (neumann_bc, mixed_bc)
634 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
635 poisson_env%diel_rs_grid, &
636 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
637 poisson_env%dct_pw_grid, &
638 poisson_env%parameters%ps_implicit_params%neumann_directions, &
639 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
640 poisson_env%implicit_env%dct_env%dests_expand, &
641 poisson_env%implicit_env%dct_env%srcs_expand, &
642 poisson_env%implicit_env%dct_env%flipg_stat, &
643 poisson_env%implicit_env%dct_env%bounds_shftd, &
644 density, rho_core=rho_core)
645 END SELECT
646 END IF
647
648 CALL pw_pool%create_pw(rhor)
649 CALL pw_pool%create_pw(vhartree_rs)
650 CALL pw_transfer(density, rhor)
651
652 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
653 CASE (periodic_bc)
654 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
655 ehartree=ehartree)
656 CASE (neumann_bc)
657 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
658 ehartree=ehartree)
659 CASE (mixed_periodic_bc)
660 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
661 electric_enthalpy=ehartree)
662 CASE (mixed_bc)
663 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
664 electric_enthalpy=ehartree)
665 END SELECT
666
667 IF (PRESENT(aux_density)) THEN
668 CALL pw_transfer(aux_density, rhor)
669 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
670 END IF
671
672 CALL pw_pool%give_back_pw(rhor)
673 CALL pw_pool%give_back_pw(vhartree_rs)
674
675 CASE DEFAULT
676 CALL cp_abort(__location__, &
677 "unknown poisson method "// &
678 cp_to_string(poisson_env%green_fft%method))
679 END SELECT
680
681 CASE (use_rs_grid)
682
683 CALL pw_pool%create_pw(rhor)
684 CALL pw_transfer(density, rhor)
685 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
686 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
687 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
688 IF (PRESENT(ehartree)) THEN
689 IF (PRESENT(aux_density)) THEN
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(aux_density, rhog)
693 IF (.NOT. PRESENT(h_stress)) CALL pw_pool%give_back_pw(rhog)
694 ELSE
695 IF (.NOT. PRESENT(h_stress)) CALL pw_pool%create_pw(rhog)
696 CALL pw_transfer(rhor, rhog)
697 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
698 IF (.NOT. PRESENT(h_stress)) CALL pw_pool%give_back_pw(rhog)
699 END IF
700 END IF
701 IF (PRESENT(h_stress)) THEN
702 CALL pw_transfer(rhor, rhog)
703 IF (PRESENT(aux_density)) THEN
704 CALL pw_transfer(aux_density, rhor)
705 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
706 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
707 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
708 CALL pw_transfer(rhor, rhog_aux)
709 END IF
710 END IF
711 CALL pw_pool%give_back_pw(rhor)
712
713 END SELECT
714
715 IF (PRESENT(aux_density)) THEN
716 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress)
717 ELSE
718 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress)
719 END IF
720 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
721
722 CALL pw_pool%give_back_pw(rhog)
723 IF (PRESENT(aux_density)) THEN
724 CALL pw_pool%give_back_pw(rhog_aux)
725 END IF
726
727 CALL timestop(handle)
728
729 END SUBROUTINE pw_poisson_solve_nov_nodv_c1d_gs
730
731! **************************************************************************************************
732!> \brief Solve Poisson equation in a plane wave basis set
733!> Obtains electrostatic potential and its derivatives with respect to r
734!> from the density
735!> \param poisson_env ...
736!> \param density ...
737!> \param ehartree ...
738!> \param vhartree ...
739!> \param h_stress ...
740!> \param rho_core ...
741!> \param greenfn ...
742!> \param aux_density Hartree energy and stress tensor between 2 different densities
743!> \par History
744!> JGH (13-Mar-2001) : completely revised
745!> \author apsi
746! **************************************************************************************************
747 SUBROUTINE pw_poisson_solve_v_nodv_r3d_rs_r3d_rs (poisson_env, density, ehartree, vhartree, &
748 h_stress, rho_core, greenfn, aux_density)
749
750 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
751 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
752 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
753 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: vhartree
754 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
755 OPTIONAL :: h_stress
756 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
757 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
758
759 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
760
761 INTEGER :: handle
762 LOGICAL :: has_dielectric
763 TYPE(pw_grid_type), POINTER :: pw_grid
764 TYPE(pw_pool_type), POINTER :: pw_pool
765 TYPE(pw_r3d_rs_type) :: &
766 rhor, vhartree_rs
767 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
768
769 CALL timeset(routinen, handle)
770
771 CALL pw_poisson_rebuild(poisson_env, density)
772
773 has_dielectric = poisson_env%parameters%has_dielectric
774
775 ! point pw
776 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
777 pw_grid => pw_pool%pw_grid
778 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) THEN
779 cpabort("vhartree has a different grid than the poisson solver")
780 END IF
781 ! density in G space
782 CALL pw_pool%create_pw(rhog)
783 IF (PRESENT(aux_density)) THEN
784 CALL pw_pool%create_pw(rhog_aux)
785 END IF
786
787 SELECT CASE (poisson_env%used_grid)
788 CASE (use_gs_grid)
789
790 SELECT CASE (poisson_env%green_fft%method)
791 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
792
793 CALL pw_transfer(density, rhog)
794 IF (PRESENT(aux_density)) THEN
795 CALL pw_transfer(aux_density, rhog_aux)
796 END IF
797 IF (PRESENT(greenfn)) THEN
798 influence_fn = greenfn
799 ELSE
800 influence_fn = poisson_env%green_fft%influence_fn
801 END IF
802 CALL pw_multiply_with(rhog, influence_fn)
803 IF (PRESENT(aux_density)) THEN
804 CALL pw_multiply_with(rhog_aux, influence_fn)
805 END IF
806 CALL pw_transfer(rhog, vhartree)
807 IF (PRESENT(ehartree)) THEN
808 IF (PRESENT(aux_density)) THEN
809 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
810 ELSE
811 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
812 END IF
813 END IF
814
815 CASE (ps_implicit)
816 IF (PRESENT(h_stress)) THEN
817 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
818 END IF
819
820 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
821 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
822 CASE (periodic_bc, mixed_periodic_bc)
823 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
824 poisson_env%diel_rs_grid, &
825 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
826 density, rho_core=rho_core)
827 CASE (neumann_bc, mixed_bc)
828 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
829 poisson_env%diel_rs_grid, &
830 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
831 poisson_env%dct_pw_grid, &
832 poisson_env%parameters%ps_implicit_params%neumann_directions, &
833 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
834 poisson_env%implicit_env%dct_env%dests_expand, &
835 poisson_env%implicit_env%dct_env%srcs_expand, &
836 poisson_env%implicit_env%dct_env%flipg_stat, &
837 poisson_env%implicit_env%dct_env%bounds_shftd, &
838 density, rho_core=rho_core)
839 END SELECT
840 END IF
841
842 CALL pw_pool%create_pw(rhor)
843 CALL pw_pool%create_pw(vhartree_rs)
844 CALL pw_transfer(density, rhor)
845
846 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
847 CASE (periodic_bc)
848 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
849 ehartree=ehartree)
850 CASE (neumann_bc)
851 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
852 ehartree=ehartree)
853 CASE (mixed_periodic_bc)
854 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
855 electric_enthalpy=ehartree)
856 CASE (mixed_bc)
857 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
858 electric_enthalpy=ehartree)
859 END SELECT
860
861 IF (PRESENT(aux_density)) THEN
862 CALL pw_transfer(aux_density, rhor)
863 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
864 END IF
865
866 CALL pw_transfer(vhartree_rs, vhartree)
867
868 CALL pw_pool%give_back_pw(rhor)
869 CALL pw_pool%give_back_pw(vhartree_rs)
870
871 CASE DEFAULT
872 CALL cp_abort(__location__, &
873 "unknown poisson method "// &
874 cp_to_string(poisson_env%green_fft%method))
875 END SELECT
876
877 CASE (use_rs_grid)
878
879 CALL pw_pool%create_pw(rhor)
880 CALL pw_transfer(density, rhor)
881 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
882 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
883 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
884 CALL pw_transfer(rhor, vhartree)
885 IF (PRESENT(ehartree)) THEN
886 IF (PRESENT(aux_density)) THEN
887 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
888 ELSE
889 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
890 END IF
891 END IF
892 IF (PRESENT(h_stress)) THEN
893 CALL pw_transfer(rhor, rhog)
894 IF (PRESENT(aux_density)) THEN
895 CALL pw_transfer(aux_density, rhor)
896 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
897 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
898 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
899 CALL pw_transfer(rhor, rhog_aux)
900 END IF
901 END IF
902 CALL pw_pool%give_back_pw(rhor)
903
904 END SELECT
905
906 IF (PRESENT(aux_density)) THEN
907 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress)
908 ELSE
909 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress)
910 END IF
911 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
912
913 CALL pw_pool%give_back_pw(rhog)
914 IF (PRESENT(aux_density)) THEN
915 CALL pw_pool%give_back_pw(rhog_aux)
916 END IF
917
918 CALL timestop(handle)
919
920 END SUBROUTINE pw_poisson_solve_v_nodv_r3d_rs_r3d_rs
921! **************************************************************************************************
922!> \brief Solve Poisson equation in a plane wave basis set
923!> Obtains electrostatic potential and its derivatives with respect to r
924!> from the density
925!> \param poisson_env ...
926!> \param density ...
927!> \param ehartree ...
928!> \param vhartree ...
929!> \param h_stress ...
930!> \param rho_core ...
931!> \param greenfn ...
932!> \param aux_density Hartree energy and stress tensor between 2 different densities
933!> \par History
934!> JGH (13-Mar-2001) : completely revised
935!> \author apsi
936! **************************************************************************************************
937 SUBROUTINE pw_poisson_solve_v_nodv_r3d_rs_c1d_gs (poisson_env, density, ehartree, vhartree, &
938 h_stress, rho_core, greenfn, aux_density)
939
940 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
941 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
942 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
943 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: vhartree
944 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
945 OPTIONAL :: h_stress
946 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
947 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
948
949 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
950
951 INTEGER :: handle
952 LOGICAL :: has_dielectric
953 TYPE(pw_grid_type), POINTER :: pw_grid
954 TYPE(pw_pool_type), POINTER :: pw_pool
955 TYPE(pw_r3d_rs_type) :: &
956 rhor, vhartree_rs
957 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
958
959 CALL timeset(routinen, handle)
960
961 CALL pw_poisson_rebuild(poisson_env, density)
962
963 has_dielectric = poisson_env%parameters%has_dielectric
964
965 ! point pw
966 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
967 pw_grid => pw_pool%pw_grid
968 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) THEN
969 cpabort("vhartree has a different grid than the poisson solver")
970 END IF
971 ! density in G space
972 CALL pw_pool%create_pw(rhog)
973 IF (PRESENT(aux_density)) THEN
974 CALL pw_pool%create_pw(rhog_aux)
975 END IF
976
977 SELECT CASE (poisson_env%used_grid)
978 CASE (use_gs_grid)
979
980 SELECT CASE (poisson_env%green_fft%method)
981 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
982
983 CALL pw_transfer(density, rhog)
984 IF (PRESENT(aux_density)) THEN
985 CALL pw_transfer(aux_density, rhog_aux)
986 END IF
987 IF (PRESENT(greenfn)) THEN
988 influence_fn = greenfn
989 ELSE
990 influence_fn = poisson_env%green_fft%influence_fn
991 END IF
992 CALL pw_multiply_with(rhog, influence_fn)
993 IF (PRESENT(aux_density)) THEN
994 CALL pw_multiply_with(rhog_aux, influence_fn)
995 END IF
996 CALL pw_transfer(rhog, vhartree)
997 IF (PRESENT(ehartree)) THEN
998 IF (PRESENT(aux_density)) THEN
999 CALL pw_transfer(aux_density, rhog)
1000 ehartree = 0.5_dp*pw_integral_ab(rhog, vhartree)
1001 ELSE
1002 CALL pw_transfer(density, rhog)
1003 ehartree = 0.5_dp*pw_integral_ab(rhog, vhartree)
1004 END IF
1005 END IF
1006
1007 CASE (ps_implicit)
1008 IF (PRESENT(h_stress)) THEN
1009 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
1010 END IF
1011
1012 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
1013 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1014 CASE (periodic_bc, mixed_periodic_bc)
1015 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1016 poisson_env%diel_rs_grid, &
1017 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1018 density, rho_core=rho_core)
1019 CASE (neumann_bc, mixed_bc)
1020 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1021 poisson_env%diel_rs_grid, &
1022 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1023 poisson_env%dct_pw_grid, &
1024 poisson_env%parameters%ps_implicit_params%neumann_directions, &
1025 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
1026 poisson_env%implicit_env%dct_env%dests_expand, &
1027 poisson_env%implicit_env%dct_env%srcs_expand, &
1028 poisson_env%implicit_env%dct_env%flipg_stat, &
1029 poisson_env%implicit_env%dct_env%bounds_shftd, &
1030 density, rho_core=rho_core)
1031 END SELECT
1032 END IF
1033
1034 CALL pw_pool%create_pw(rhor)
1035 CALL pw_pool%create_pw(vhartree_rs)
1036 CALL pw_transfer(density, rhor)
1037
1038 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1039 CASE (periodic_bc)
1040 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
1041 ehartree=ehartree)
1042 CASE (neumann_bc)
1043 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
1044 ehartree=ehartree)
1045 CASE (mixed_periodic_bc)
1046 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
1047 electric_enthalpy=ehartree)
1048 CASE (mixed_bc)
1049 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
1050 electric_enthalpy=ehartree)
1051 END SELECT
1052
1053 IF (PRESENT(aux_density)) THEN
1054 CALL pw_transfer(aux_density, rhor)
1055 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
1056 END IF
1057
1058 CALL pw_transfer(vhartree_rs, vhartree)
1059
1060 CALL pw_pool%give_back_pw(rhor)
1061 CALL pw_pool%give_back_pw(vhartree_rs)
1062
1063 CASE DEFAULT
1064 CALL cp_abort(__location__, &
1065 "unknown poisson method "// &
1066 cp_to_string(poisson_env%green_fft%method))
1067 END SELECT
1068
1069 CASE (use_rs_grid)
1070
1071 CALL pw_pool%create_pw(rhor)
1072 CALL pw_transfer(density, rhor)
1073 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1074 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1075 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1076 CALL pw_transfer(rhor, vhartree)
1077 IF (PRESENT(ehartree)) THEN
1078 IF (PRESENT(aux_density)) THEN
1079 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhor)
1080 ELSE
1081 ehartree = 0.5_dp*pw_integral_ab(density, rhor)
1082 END IF
1083 END IF
1084 IF (PRESENT(h_stress)) THEN
1085 CALL pw_transfer(rhor, rhog)
1086 IF (PRESENT(aux_density)) THEN
1087 CALL pw_transfer(aux_density, rhor)
1088 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1089 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1090 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1091 CALL pw_transfer(rhor, rhog_aux)
1092 END IF
1093 END IF
1094 CALL pw_pool%give_back_pw(rhor)
1095
1096 END SELECT
1097
1098 IF (PRESENT(aux_density)) THEN
1099 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress)
1100 ELSE
1101 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress)
1102 END IF
1103 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
1104
1105 CALL pw_pool%give_back_pw(rhog)
1106 IF (PRESENT(aux_density)) THEN
1107 CALL pw_pool%give_back_pw(rhog_aux)
1108 END IF
1109
1110 CALL timestop(handle)
1111
1112 END SUBROUTINE pw_poisson_solve_v_nodv_r3d_rs_c1d_gs
1113! **************************************************************************************************
1114!> \brief Solve Poisson equation in a plane wave basis set
1115!> Obtains electrostatic potential and its derivatives with respect to r
1116!> from the density
1117!> \param poisson_env ...
1118!> \param density ...
1119!> \param ehartree ...
1120!> \param vhartree ...
1121!> \param h_stress ...
1122!> \param rho_core ...
1123!> \param greenfn ...
1124!> \param aux_density Hartree energy and stress tensor between 2 different densities
1125!> \par History
1126!> JGH (13-Mar-2001) : completely revised
1127!> \author apsi
1128! **************************************************************************************************
1129 SUBROUTINE pw_poisson_solve_v_nodv_c1d_gs_r3d_rs (poisson_env, density, ehartree, vhartree, &
1130 h_stress, rho_core, greenfn, aux_density)
1131
1132 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
1133 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
1134 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
1135 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: vhartree
1136 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
1137 OPTIONAL :: h_stress
1138 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
1139 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
1140
1141 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
1142
1143 INTEGER :: handle
1144 LOGICAL :: has_dielectric
1145 TYPE(pw_grid_type), POINTER :: pw_grid
1146 TYPE(pw_pool_type), POINTER :: pw_pool
1147 TYPE(pw_r3d_rs_type) :: &
1148 rhor, vhartree_rs
1149 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
1150
1151 CALL timeset(routinen, handle)
1152
1153 CALL pw_poisson_rebuild(poisson_env, density)
1154
1155 has_dielectric = poisson_env%parameters%has_dielectric
1156
1157 ! point pw
1158 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
1159 pw_grid => pw_pool%pw_grid
1160 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) THEN
1161 cpabort("vhartree has a different grid than the poisson solver")
1162 END IF
1163 ! density in G space
1164 CALL pw_pool%create_pw(rhog)
1165 IF (PRESENT(aux_density)) THEN
1166 CALL pw_pool%create_pw(rhog_aux)
1167 END IF
1168
1169 SELECT CASE (poisson_env%used_grid)
1170 CASE (use_gs_grid)
1171
1172 SELECT CASE (poisson_env%green_fft%method)
1173 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
1174
1175 CALL pw_transfer(density, rhog)
1176 IF (PRESENT(aux_density)) THEN
1177 CALL pw_transfer(aux_density, rhog_aux)
1178 END IF
1179 IF (PRESENT(greenfn)) THEN
1180 influence_fn = greenfn
1181 ELSE
1182 influence_fn = poisson_env%green_fft%influence_fn
1183 END IF
1184 CALL pw_multiply_with(rhog, influence_fn)
1185 IF (PRESENT(aux_density)) THEN
1186 CALL pw_multiply_with(rhog_aux, influence_fn)
1187 END IF
1188 CALL pw_transfer(rhog, vhartree)
1189 IF (PRESENT(ehartree)) THEN
1190 IF (PRESENT(aux_density)) THEN
1191 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhog)
1192 ELSE
1193 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
1194 END IF
1195 END IF
1196
1197 CASE (ps_implicit)
1198 IF (PRESENT(h_stress)) THEN
1199 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
1200 END IF
1201
1202 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
1203 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1204 CASE (periodic_bc, mixed_periodic_bc)
1205 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1206 poisson_env%diel_rs_grid, &
1207 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1208 density, rho_core=rho_core)
1209 CASE (neumann_bc, mixed_bc)
1210 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1211 poisson_env%diel_rs_grid, &
1212 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1213 poisson_env%dct_pw_grid, &
1214 poisson_env%parameters%ps_implicit_params%neumann_directions, &
1215 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
1216 poisson_env%implicit_env%dct_env%dests_expand, &
1217 poisson_env%implicit_env%dct_env%srcs_expand, &
1218 poisson_env%implicit_env%dct_env%flipg_stat, &
1219 poisson_env%implicit_env%dct_env%bounds_shftd, &
1220 density, rho_core=rho_core)
1221 END SELECT
1222 END IF
1223
1224 CALL pw_pool%create_pw(rhor)
1225 CALL pw_pool%create_pw(vhartree_rs)
1226 CALL pw_transfer(density, rhor)
1227
1228 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1229 CASE (periodic_bc)
1230 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
1231 ehartree=ehartree)
1232 CASE (neumann_bc)
1233 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
1234 ehartree=ehartree)
1235 CASE (mixed_periodic_bc)
1236 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
1237 electric_enthalpy=ehartree)
1238 CASE (mixed_bc)
1239 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
1240 electric_enthalpy=ehartree)
1241 END SELECT
1242
1243 IF (PRESENT(aux_density)) THEN
1244 CALL pw_transfer(aux_density, rhor)
1245 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
1246 END IF
1247
1248 CALL pw_transfer(vhartree_rs, vhartree)
1249
1250 CALL pw_pool%give_back_pw(rhor)
1251 CALL pw_pool%give_back_pw(vhartree_rs)
1252
1253 CASE DEFAULT
1254 CALL cp_abort(__location__, &
1255 "unknown poisson method "// &
1256 cp_to_string(poisson_env%green_fft%method))
1257 END SELECT
1258
1259 CASE (use_rs_grid)
1260
1261 CALL pw_pool%create_pw(rhor)
1262 CALL pw_transfer(density, rhor)
1263 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1264 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1265 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1266 CALL pw_transfer(rhor, vhartree)
1267 IF (PRESENT(ehartree)) THEN
1268 IF (PRESENT(aux_density)) THEN
1269 CALL pw_transfer(vhartree, rhog)
1270 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhog)
1271 ELSE
1272 CALL pw_transfer(vhartree, rhog)
1273 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
1274 END IF
1275 END IF
1276 IF (PRESENT(h_stress)) THEN
1277 CALL pw_transfer(rhor, rhog)
1278 IF (PRESENT(aux_density)) THEN
1279 CALL pw_transfer(aux_density, rhor)
1280 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1281 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1282 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1283 CALL pw_transfer(rhor, rhog_aux)
1284 END IF
1285 END IF
1286 CALL pw_pool%give_back_pw(rhor)
1287
1288 END SELECT
1289
1290 IF (PRESENT(aux_density)) THEN
1291 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress)
1292 ELSE
1293 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress)
1294 END IF
1295 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
1296
1297 CALL pw_pool%give_back_pw(rhog)
1298 IF (PRESENT(aux_density)) THEN
1299 CALL pw_pool%give_back_pw(rhog_aux)
1300 END IF
1301
1302 CALL timestop(handle)
1303
1304 END SUBROUTINE pw_poisson_solve_v_nodv_c1d_gs_r3d_rs
1305! **************************************************************************************************
1306!> \brief Solve Poisson equation in a plane wave basis set
1307!> Obtains electrostatic potential and its derivatives with respect to r
1308!> from the density
1309!> \param poisson_env ...
1310!> \param density ...
1311!> \param ehartree ...
1312!> \param vhartree ...
1313!> \param h_stress ...
1314!> \param rho_core ...
1315!> \param greenfn ...
1316!> \param aux_density Hartree energy and stress tensor between 2 different densities
1317!> \par History
1318!> JGH (13-Mar-2001) : completely revised
1319!> \author apsi
1320! **************************************************************************************************
1321 SUBROUTINE pw_poisson_solve_v_nodv_c1d_gs_c1d_gs (poisson_env, density, ehartree, vhartree, &
1322 h_stress, rho_core, greenfn, aux_density)
1323
1324 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
1325 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
1326 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
1327 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: vhartree
1328 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
1329 OPTIONAL :: h_stress
1330 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
1331 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
1332
1333 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
1334
1335 INTEGER :: handle
1336 LOGICAL :: has_dielectric
1337 TYPE(pw_grid_type), POINTER :: pw_grid
1338 TYPE(pw_pool_type), POINTER :: pw_pool
1339 TYPE(pw_r3d_rs_type) :: &
1340 rhor, vhartree_rs
1341 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
1342
1343 CALL timeset(routinen, handle)
1344
1345 CALL pw_poisson_rebuild(poisson_env, density)
1346
1347 has_dielectric = poisson_env%parameters%has_dielectric
1348
1349 ! point pw
1350 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
1351 pw_grid => pw_pool%pw_grid
1352 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) THEN
1353 cpabort("vhartree has a different grid than the poisson solver")
1354 END IF
1355 ! density in G space
1356 CALL pw_pool%create_pw(rhog)
1357 IF (PRESENT(aux_density)) THEN
1358 CALL pw_pool%create_pw(rhog_aux)
1359 END IF
1360
1361 SELECT CASE (poisson_env%used_grid)
1362 CASE (use_gs_grid)
1363
1364 SELECT CASE (poisson_env%green_fft%method)
1365 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
1366
1367 CALL pw_transfer(density, rhog)
1368 IF (PRESENT(aux_density)) THEN
1369 CALL pw_transfer(aux_density, rhog_aux)
1370 END IF
1371 IF (PRESENT(greenfn)) THEN
1372 influence_fn = greenfn
1373 ELSE
1374 influence_fn = poisson_env%green_fft%influence_fn
1375 END IF
1376 CALL pw_multiply_with(rhog, influence_fn)
1377 IF (PRESENT(aux_density)) THEN
1378 CALL pw_multiply_with(rhog_aux, influence_fn)
1379 END IF
1380 CALL pw_transfer(rhog, vhartree)
1381 IF (PRESENT(ehartree)) THEN
1382 IF (PRESENT(aux_density)) THEN
1383 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
1384 ELSE
1385 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
1386 END IF
1387 END IF
1388
1389 CASE (ps_implicit)
1390 IF (PRESENT(h_stress)) THEN
1391 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
1392 END IF
1393
1394 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
1395 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1396 CASE (periodic_bc, mixed_periodic_bc)
1397 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1398 poisson_env%diel_rs_grid, &
1399 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1400 density, rho_core=rho_core)
1401 CASE (neumann_bc, mixed_bc)
1402 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1403 poisson_env%diel_rs_grid, &
1404 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1405 poisson_env%dct_pw_grid, &
1406 poisson_env%parameters%ps_implicit_params%neumann_directions, &
1407 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
1408 poisson_env%implicit_env%dct_env%dests_expand, &
1409 poisson_env%implicit_env%dct_env%srcs_expand, &
1410 poisson_env%implicit_env%dct_env%flipg_stat, &
1411 poisson_env%implicit_env%dct_env%bounds_shftd, &
1412 density, rho_core=rho_core)
1413 END SELECT
1414 END IF
1415
1416 CALL pw_pool%create_pw(rhor)
1417 CALL pw_pool%create_pw(vhartree_rs)
1418 CALL pw_transfer(density, rhor)
1419
1420 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1421 CASE (periodic_bc)
1422 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
1423 ehartree=ehartree)
1424 CASE (neumann_bc)
1425 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
1426 ehartree=ehartree)
1427 CASE (mixed_periodic_bc)
1428 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
1429 electric_enthalpy=ehartree)
1430 CASE (mixed_bc)
1431 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
1432 electric_enthalpy=ehartree)
1433 END SELECT
1434
1435 IF (PRESENT(aux_density)) THEN
1436 CALL pw_transfer(aux_density, rhor)
1437 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
1438 END IF
1439
1440 CALL pw_transfer(vhartree_rs, vhartree)
1441
1442 CALL pw_pool%give_back_pw(rhor)
1443 CALL pw_pool%give_back_pw(vhartree_rs)
1444
1445 CASE DEFAULT
1446 CALL cp_abort(__location__, &
1447 "unknown poisson method "// &
1448 cp_to_string(poisson_env%green_fft%method))
1449 END SELECT
1450
1451 CASE (use_rs_grid)
1452
1453 CALL pw_pool%create_pw(rhor)
1454 CALL pw_transfer(density, rhor)
1455 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1456 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1457 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1458 CALL pw_transfer(rhor, vhartree)
1459 IF (PRESENT(ehartree)) THEN
1460 IF (PRESENT(aux_density)) THEN
1461 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
1462 ELSE
1463 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
1464 END IF
1465 END IF
1466 IF (PRESENT(h_stress)) THEN
1467 CALL pw_transfer(rhor, rhog)
1468 IF (PRESENT(aux_density)) THEN
1469 CALL pw_transfer(aux_density, rhor)
1470 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1471 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1472 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1473 CALL pw_transfer(rhor, rhog_aux)
1474 END IF
1475 END IF
1476 CALL pw_pool%give_back_pw(rhor)
1477
1478 END SELECT
1479
1480 IF (PRESENT(aux_density)) THEN
1481 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress)
1482 ELSE
1483 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress)
1484 END IF
1485 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
1486
1487 CALL pw_pool%give_back_pw(rhog)
1488 IF (PRESENT(aux_density)) THEN
1489 CALL pw_pool%give_back_pw(rhog_aux)
1490 END IF
1491
1492 CALL timestop(handle)
1493
1494 END SUBROUTINE pw_poisson_solve_v_nodv_c1d_gs_c1d_gs
1495
1496! **************************************************************************************************
1497!> \brief Solve Poisson equation in a plane wave basis set
1498!> Obtains electrostatic potential and its derivatives with respect to r
1499!> from the density
1500!> \param poisson_env ...
1501!> \param density ...
1502!> \param ehartree ...
1503!> \param dvhartree ...
1504!> \param h_stress ...
1505!> \param rho_core ...
1506!> \param greenfn ...
1507!> \param aux_density Hartree energy and stress tensor between 2 different densities
1508!> \par History
1509!> JGH (13-Mar-2001) : completely revised
1510!> \author apsi
1511! **************************************************************************************************
1512 SUBROUTINE pw_poisson_solve_nov_dv_r3d_rs_r3d_rs (poisson_env, density, ehartree, &
1513 dvhartree, h_stress, rho_core, greenfn, aux_density)
1514
1515 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
1516 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
1517 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
1518 TYPE(pw_r3d_rs_type), DIMENSION(3) :: dvhartree
1519 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
1520 OPTIONAL :: h_stress
1521 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
1522 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
1523
1524 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
1525
1526 INTEGER :: handle
1527 LOGICAL :: has_dielectric
1528 TYPE(pw_grid_type), POINTER :: pw_grid
1529 TYPE(pw_pool_type), POINTER :: pw_pool
1530 TYPE(pw_r3d_rs_type) :: &
1531 rhor, vhartree_rs
1532 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux, tmpg
1533
1534 CALL timeset(routinen, handle)
1535
1536 CALL pw_poisson_rebuild(poisson_env, density)
1537
1538 has_dielectric = poisson_env%parameters%has_dielectric
1539
1540 ! point pw
1541 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
1542 pw_grid => pw_pool%pw_grid
1543 ! density in G space
1544 CALL pw_pool%create_pw(rhog)
1545 IF (PRESENT(aux_density)) THEN
1546 CALL pw_pool%create_pw(rhog_aux)
1547 END IF
1548
1549 SELECT CASE (poisson_env%used_grid)
1550 CASE (use_gs_grid)
1551
1552 SELECT CASE (poisson_env%green_fft%method)
1553 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
1554
1555 CALL pw_transfer(density, rhog)
1556 IF (PRESENT(aux_density)) THEN
1557 CALL pw_transfer(aux_density, rhog_aux)
1558 END IF
1559 IF (PRESENT(ehartree)) THEN
1560 CALL pw_pool%create_pw(tmpg)
1561 CALL pw_copy(rhog, tmpg)
1562 END IF
1563 IF (PRESENT(greenfn)) THEN
1564 influence_fn = greenfn
1565 ELSE
1566 influence_fn = poisson_env%green_fft%influence_fn
1567 END IF
1568 CALL pw_multiply_with(rhog, influence_fn)
1569 IF (PRESENT(aux_density)) THEN
1570 CALL pw_multiply_with(rhog_aux, influence_fn)
1571 END IF
1572 IF (PRESENT(ehartree)) THEN
1573 IF (PRESENT(aux_density)) THEN
1574 ehartree = 0.5_dp*pw_integral_ab(rhog_aux, tmpg)
1575 ELSE
1576 ehartree = 0.5_dp*pw_integral_ab(rhog, tmpg)
1577 END IF
1578 CALL pw_pool%give_back_pw(tmpg)
1579 END IF
1580
1581 CASE (ps_implicit)
1582 IF (PRESENT(h_stress)) THEN
1583 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
1584 END IF
1585
1586 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
1587 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1588 CASE (periodic_bc, mixed_periodic_bc)
1589 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1590 poisson_env%diel_rs_grid, &
1591 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1592 density, rho_core=rho_core)
1593 CASE (neumann_bc, mixed_bc)
1594 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1595 poisson_env%diel_rs_grid, &
1596 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1597 poisson_env%dct_pw_grid, &
1598 poisson_env%parameters%ps_implicit_params%neumann_directions, &
1599 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
1600 poisson_env%implicit_env%dct_env%dests_expand, &
1601 poisson_env%implicit_env%dct_env%srcs_expand, &
1602 poisson_env%implicit_env%dct_env%flipg_stat, &
1603 poisson_env%implicit_env%dct_env%bounds_shftd, &
1604 density, rho_core=rho_core)
1605 END SELECT
1606 END IF
1607
1608 CALL pw_pool%create_pw(rhor)
1609 CALL pw_pool%create_pw(vhartree_rs)
1610 CALL pw_transfer(density, rhor)
1611
1612 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1613 CASE (periodic_bc)
1614 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
1615 ehartree=ehartree)
1616 CASE (neumann_bc)
1617 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
1618 ehartree=ehartree)
1619 CASE (mixed_periodic_bc)
1620 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
1621 electric_enthalpy=ehartree)
1622 CASE (mixed_bc)
1623 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
1624 electric_enthalpy=ehartree)
1625 END SELECT
1626
1627 CALL pw_transfer(rhor, rhog)
1628
1629 IF (PRESENT(aux_density)) THEN
1630 CALL pw_transfer(aux_density, rhor)
1631 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
1632 END IF
1633
1634 CALL pw_pool%give_back_pw(rhor)
1635 CALL pw_pool%give_back_pw(vhartree_rs)
1636
1637 CASE DEFAULT
1638 CALL cp_abort(__location__, &
1639 "unknown poisson method "// &
1640 cp_to_string(poisson_env%green_fft%method))
1641 END SELECT
1642
1643 CASE (use_rs_grid)
1644
1645 CALL pw_pool%create_pw(rhor)
1646 CALL pw_transfer(density, rhor)
1647 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1648 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1649 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1650 CALL pw_transfer(rhor, rhog)
1651 IF (PRESENT(ehartree)) THEN
1652 ehartree = 0.5_dp*pw_integral_ab(density, rhor)
1653 END IF
1654 CALL pw_pool%give_back_pw(rhor)
1655
1656 END SELECT
1657
1658 IF (PRESENT(aux_density)) THEN
1659 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
1660 ELSE
1661 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
1662 END IF
1663 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
1664
1665 CALL pw_pool%give_back_pw(rhog)
1666 IF (PRESENT(aux_density)) THEN
1667 CALL pw_pool%give_back_pw(rhog_aux)
1668 END IF
1669
1670 CALL timestop(handle)
1671
1672 END SUBROUTINE pw_poisson_solve_nov_dv_r3d_rs_r3d_rs
1673! **************************************************************************************************
1674!> \brief Solve Poisson equation in a plane wave basis set
1675!> Obtains electrostatic potential and its derivatives with respect to r
1676!> from the density
1677!> \param poisson_env ...
1678!> \param density ...
1679!> \param ehartree ...
1680!> \param dvhartree ...
1681!> \param h_stress ...
1682!> \param rho_core ...
1683!> \param greenfn ...
1684!> \param aux_density Hartree energy and stress tensor between 2 different densities
1685!> \par History
1686!> JGH (13-Mar-2001) : completely revised
1687!> \author apsi
1688! **************************************************************************************************
1689 SUBROUTINE pw_poisson_solve_nov_dv_r3d_rs_c1d_gs (poisson_env, density, ehartree, &
1690 dvhartree, h_stress, rho_core, greenfn, aux_density)
1691
1692 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
1693 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
1694 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
1695 TYPE(pw_c1d_gs_type), DIMENSION(3) :: dvhartree
1696 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
1697 OPTIONAL :: h_stress
1698 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
1699 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
1700
1701 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
1702
1703 INTEGER :: handle
1704 LOGICAL :: has_dielectric
1705 TYPE(pw_grid_type), POINTER :: pw_grid
1706 TYPE(pw_pool_type), POINTER :: pw_pool
1707 TYPE(pw_r3d_rs_type) :: &
1708 rhor, vhartree_rs
1709 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux, tmpg
1710
1711 CALL timeset(routinen, handle)
1712
1713 CALL pw_poisson_rebuild(poisson_env, density)
1714
1715 has_dielectric = poisson_env%parameters%has_dielectric
1716
1717 ! point pw
1718 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
1719 pw_grid => pw_pool%pw_grid
1720 ! density in G space
1721 CALL pw_pool%create_pw(rhog)
1722 IF (PRESENT(aux_density)) THEN
1723 CALL pw_pool%create_pw(rhog_aux)
1724 END IF
1725
1726 SELECT CASE (poisson_env%used_grid)
1727 CASE (use_gs_grid)
1728
1729 SELECT CASE (poisson_env%green_fft%method)
1730 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
1731
1732 CALL pw_transfer(density, rhog)
1733 IF (PRESENT(aux_density)) THEN
1734 CALL pw_transfer(aux_density, rhog_aux)
1735 END IF
1736 IF (PRESENT(ehartree)) THEN
1737 CALL pw_pool%create_pw(tmpg)
1738 CALL pw_copy(rhog, tmpg)
1739 END IF
1740 IF (PRESENT(greenfn)) THEN
1741 influence_fn = greenfn
1742 ELSE
1743 influence_fn = poisson_env%green_fft%influence_fn
1744 END IF
1745 CALL pw_multiply_with(rhog, influence_fn)
1746 IF (PRESENT(aux_density)) THEN
1747 CALL pw_multiply_with(rhog_aux, influence_fn)
1748 END IF
1749 IF (PRESENT(ehartree)) THEN
1750 IF (PRESENT(aux_density)) THEN
1751 ehartree = 0.5_dp*pw_integral_ab(rhog_aux, tmpg)
1752 ELSE
1753 ehartree = 0.5_dp*pw_integral_ab(rhog, tmpg)
1754 END IF
1755 CALL pw_pool%give_back_pw(tmpg)
1756 END IF
1757
1758 CASE (ps_implicit)
1759 IF (PRESENT(h_stress)) THEN
1760 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
1761 END IF
1762
1763 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
1764 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1765 CASE (periodic_bc, mixed_periodic_bc)
1766 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1767 poisson_env%diel_rs_grid, &
1768 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1769 density, rho_core=rho_core)
1770 CASE (neumann_bc, mixed_bc)
1771 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1772 poisson_env%diel_rs_grid, &
1773 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1774 poisson_env%dct_pw_grid, &
1775 poisson_env%parameters%ps_implicit_params%neumann_directions, &
1776 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
1777 poisson_env%implicit_env%dct_env%dests_expand, &
1778 poisson_env%implicit_env%dct_env%srcs_expand, &
1779 poisson_env%implicit_env%dct_env%flipg_stat, &
1780 poisson_env%implicit_env%dct_env%bounds_shftd, &
1781 density, rho_core=rho_core)
1782 END SELECT
1783 END IF
1784
1785 CALL pw_pool%create_pw(rhor)
1786 CALL pw_pool%create_pw(vhartree_rs)
1787 CALL pw_transfer(density, rhor)
1788
1789 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1790 CASE (periodic_bc)
1791 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
1792 ehartree=ehartree)
1793 CASE (neumann_bc)
1794 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
1795 ehartree=ehartree)
1796 CASE (mixed_periodic_bc)
1797 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
1798 electric_enthalpy=ehartree)
1799 CASE (mixed_bc)
1800 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
1801 electric_enthalpy=ehartree)
1802 END SELECT
1803
1804 CALL pw_transfer(rhor, rhog)
1805
1806 IF (PRESENT(aux_density)) THEN
1807 CALL pw_transfer(aux_density, rhor)
1808 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
1809 END IF
1810
1811 CALL pw_pool%give_back_pw(rhor)
1812 CALL pw_pool%give_back_pw(vhartree_rs)
1813
1814 CASE DEFAULT
1815 CALL cp_abort(__location__, &
1816 "unknown poisson method "// &
1817 cp_to_string(poisson_env%green_fft%method))
1818 END SELECT
1819
1820 CASE (use_rs_grid)
1821
1822 CALL pw_pool%create_pw(rhor)
1823 CALL pw_transfer(density, rhor)
1824 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
1825 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
1826 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
1827 CALL pw_transfer(rhor, rhog)
1828 IF (PRESENT(ehartree)) THEN
1829 ehartree = 0.5_dp*pw_integral_ab(density, rhor)
1830 END IF
1831 CALL pw_pool%give_back_pw(rhor)
1832
1833 END SELECT
1834
1835 IF (PRESENT(aux_density)) THEN
1836 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
1837 ELSE
1838 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
1839 END IF
1840 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
1841
1842 CALL pw_pool%give_back_pw(rhog)
1843 IF (PRESENT(aux_density)) THEN
1844 CALL pw_pool%give_back_pw(rhog_aux)
1845 END IF
1846
1847 CALL timestop(handle)
1848
1849 END SUBROUTINE pw_poisson_solve_nov_dv_r3d_rs_c1d_gs
1850! **************************************************************************************************
1851!> \brief Solve Poisson equation in a plane wave basis set
1852!> Obtains electrostatic potential and its derivatives with respect to r
1853!> from the density
1854!> \param poisson_env ...
1855!> \param density ...
1856!> \param ehartree ...
1857!> \param dvhartree ...
1858!> \param h_stress ...
1859!> \param rho_core ...
1860!> \param greenfn ...
1861!> \param aux_density Hartree energy and stress tensor between 2 different densities
1862!> \par History
1863!> JGH (13-Mar-2001) : completely revised
1864!> \author apsi
1865! **************************************************************************************************
1866 SUBROUTINE pw_poisson_solve_nov_dv_c1d_gs_r3d_rs (poisson_env, density, ehartree, &
1867 dvhartree, h_stress, rho_core, greenfn, aux_density)
1868
1869 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
1870 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
1871 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
1872 TYPE(pw_r3d_rs_type), DIMENSION(3) :: dvhartree
1873 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
1874 OPTIONAL :: h_stress
1875 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
1876 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
1877
1878 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
1879
1880 INTEGER :: handle
1881 LOGICAL :: has_dielectric
1882 TYPE(pw_grid_type), POINTER :: pw_grid
1883 TYPE(pw_pool_type), POINTER :: pw_pool
1884 TYPE(pw_r3d_rs_type) :: &
1885 rhor, vhartree_rs
1886 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux, tmpg
1887
1888 CALL timeset(routinen, handle)
1889
1890 CALL pw_poisson_rebuild(poisson_env, density)
1891
1892 has_dielectric = poisson_env%parameters%has_dielectric
1893
1894 ! point pw
1895 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
1896 pw_grid => pw_pool%pw_grid
1897 ! density in G space
1898 CALL pw_pool%create_pw(rhog)
1899 IF (PRESENT(aux_density)) THEN
1900 CALL pw_pool%create_pw(rhog_aux)
1901 END IF
1902
1903 SELECT CASE (poisson_env%used_grid)
1904 CASE (use_gs_grid)
1905
1906 SELECT CASE (poisson_env%green_fft%method)
1907 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
1908
1909 CALL pw_transfer(density, rhog)
1910 IF (PRESENT(aux_density)) THEN
1911 CALL pw_transfer(aux_density, rhog_aux)
1912 END IF
1913 IF (PRESENT(ehartree)) THEN
1914 CALL pw_pool%create_pw(tmpg)
1915 CALL pw_copy(rhog, tmpg)
1916 END IF
1917 IF (PRESENT(greenfn)) THEN
1918 influence_fn = greenfn
1919 ELSE
1920 influence_fn = poisson_env%green_fft%influence_fn
1921 END IF
1922 CALL pw_multiply_with(rhog, influence_fn)
1923 IF (PRESENT(aux_density)) THEN
1924 CALL pw_multiply_with(rhog_aux, influence_fn)
1925 END IF
1926 IF (PRESENT(ehartree)) THEN
1927 IF (PRESENT(aux_density)) THEN
1928 ehartree = 0.5_dp*pw_integral_ab(rhog_aux, tmpg)
1929 ELSE
1930 ehartree = 0.5_dp*pw_integral_ab(rhog, tmpg)
1931 END IF
1932 CALL pw_pool%give_back_pw(tmpg)
1933 END IF
1934
1935 CASE (ps_implicit)
1936 IF (PRESENT(h_stress)) THEN
1937 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
1938 END IF
1939
1940 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
1941 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1942 CASE (periodic_bc, mixed_periodic_bc)
1943 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1944 poisson_env%diel_rs_grid, &
1945 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1946 density, rho_core=rho_core)
1947 CASE (neumann_bc, mixed_bc)
1948 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
1949 poisson_env%diel_rs_grid, &
1950 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
1951 poisson_env%dct_pw_grid, &
1952 poisson_env%parameters%ps_implicit_params%neumann_directions, &
1953 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
1954 poisson_env%implicit_env%dct_env%dests_expand, &
1955 poisson_env%implicit_env%dct_env%srcs_expand, &
1956 poisson_env%implicit_env%dct_env%flipg_stat, &
1957 poisson_env%implicit_env%dct_env%bounds_shftd, &
1958 density, rho_core=rho_core)
1959 END SELECT
1960 END IF
1961
1962 CALL pw_pool%create_pw(rhor)
1963 CALL pw_pool%create_pw(vhartree_rs)
1964 CALL pw_transfer(density, rhor)
1965
1966 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
1967 CASE (periodic_bc)
1968 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
1969 ehartree=ehartree)
1970 CASE (neumann_bc)
1971 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
1972 ehartree=ehartree)
1973 CASE (mixed_periodic_bc)
1974 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
1975 electric_enthalpy=ehartree)
1976 CASE (mixed_bc)
1977 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
1978 electric_enthalpy=ehartree)
1979 END SELECT
1980
1981 CALL pw_transfer(rhor, rhog)
1982
1983 IF (PRESENT(aux_density)) THEN
1984 CALL pw_transfer(aux_density, rhor)
1985 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
1986 END IF
1987
1988 CALL pw_pool%give_back_pw(rhor)
1989 CALL pw_pool%give_back_pw(vhartree_rs)
1990
1991 CASE DEFAULT
1992 CALL cp_abort(__location__, &
1993 "unknown poisson method "// &
1994 cp_to_string(poisson_env%green_fft%method))
1995 END SELECT
1996
1997 CASE (use_rs_grid)
1998
1999 CALL pw_pool%create_pw(rhor)
2000 CALL pw_transfer(density, rhor)
2001 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2002 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2003 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2004 CALL pw_transfer(rhor, rhog)
2005 IF (PRESENT(ehartree)) THEN
2006 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
2007 END IF
2008 CALL pw_pool%give_back_pw(rhor)
2009
2010 END SELECT
2011
2012 IF (PRESENT(aux_density)) THEN
2013 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
2014 ELSE
2015 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
2016 END IF
2017 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
2018
2019 CALL pw_pool%give_back_pw(rhog)
2020 IF (PRESENT(aux_density)) THEN
2021 CALL pw_pool%give_back_pw(rhog_aux)
2022 END IF
2023
2024 CALL timestop(handle)
2025
2026 END SUBROUTINE pw_poisson_solve_nov_dv_c1d_gs_r3d_rs
2027! **************************************************************************************************
2028!> \brief Solve Poisson equation in a plane wave basis set
2029!> Obtains electrostatic potential and its derivatives with respect to r
2030!> from the density
2031!> \param poisson_env ...
2032!> \param density ...
2033!> \param ehartree ...
2034!> \param dvhartree ...
2035!> \param h_stress ...
2036!> \param rho_core ...
2037!> \param greenfn ...
2038!> \param aux_density Hartree energy and stress tensor between 2 different densities
2039!> \par History
2040!> JGH (13-Mar-2001) : completely revised
2041!> \author apsi
2042! **************************************************************************************************
2043 SUBROUTINE pw_poisson_solve_nov_dv_c1d_gs_c1d_gs (poisson_env, density, ehartree, &
2044 dvhartree, h_stress, rho_core, greenfn, aux_density)
2045
2046 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
2047 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
2048 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
2049 TYPE(pw_c1d_gs_type), DIMENSION(3) :: dvhartree
2050 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), &
2051 OPTIONAL :: h_stress
2052 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
2053 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
2054
2055 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
2056
2057 INTEGER :: handle
2058 LOGICAL :: has_dielectric
2059 TYPE(pw_grid_type), POINTER :: pw_grid
2060 TYPE(pw_pool_type), POINTER :: pw_pool
2061 TYPE(pw_r3d_rs_type) :: &
2062 rhor, vhartree_rs
2063 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux, tmpg
2064
2065 CALL timeset(routinen, handle)
2066
2067 CALL pw_poisson_rebuild(poisson_env, density)
2068
2069 has_dielectric = poisson_env%parameters%has_dielectric
2070
2071 ! point pw
2072 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
2073 pw_grid => pw_pool%pw_grid
2074 ! density in G space
2075 CALL pw_pool%create_pw(rhog)
2076 IF (PRESENT(aux_density)) THEN
2077 CALL pw_pool%create_pw(rhog_aux)
2078 END IF
2079
2080 SELECT CASE (poisson_env%used_grid)
2081 CASE (use_gs_grid)
2082
2083 SELECT CASE (poisson_env%green_fft%method)
2084 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
2085
2086 CALL pw_transfer(density, rhog)
2087 IF (PRESENT(aux_density)) THEN
2088 CALL pw_transfer(aux_density, rhog_aux)
2089 END IF
2090 IF (PRESENT(ehartree)) THEN
2091 CALL pw_pool%create_pw(tmpg)
2092 CALL pw_copy(rhog, tmpg)
2093 END IF
2094 IF (PRESENT(greenfn)) THEN
2095 influence_fn = greenfn
2096 ELSE
2097 influence_fn = poisson_env%green_fft%influence_fn
2098 END IF
2099 CALL pw_multiply_with(rhog, influence_fn)
2100 IF (PRESENT(aux_density)) THEN
2101 CALL pw_multiply_with(rhog_aux, influence_fn)
2102 END IF
2103 IF (PRESENT(ehartree)) THEN
2104 IF (PRESENT(aux_density)) THEN
2105 ehartree = 0.5_dp*pw_integral_ab(rhog_aux, tmpg)
2106 ELSE
2107 ehartree = 0.5_dp*pw_integral_ab(rhog, tmpg)
2108 END IF
2109 CALL pw_pool%give_back_pw(tmpg)
2110 END IF
2111
2112 CASE (ps_implicit)
2113 IF (PRESENT(h_stress)) THEN
2114 cpabort("No stress tensor is implemented for the implicit Poisson solver.")
2115 END IF
2116
2117 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
2118 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2119 CASE (periodic_bc, mixed_periodic_bc)
2120 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2121 poisson_env%diel_rs_grid, &
2122 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2123 density, rho_core=rho_core)
2124 CASE (neumann_bc, mixed_bc)
2125 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2126 poisson_env%diel_rs_grid, &
2127 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2128 poisson_env%dct_pw_grid, &
2129 poisson_env%parameters%ps_implicit_params%neumann_directions, &
2130 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
2131 poisson_env%implicit_env%dct_env%dests_expand, &
2132 poisson_env%implicit_env%dct_env%srcs_expand, &
2133 poisson_env%implicit_env%dct_env%flipg_stat, &
2134 poisson_env%implicit_env%dct_env%bounds_shftd, &
2135 density, rho_core=rho_core)
2136 END SELECT
2137 END IF
2138
2139 CALL pw_pool%create_pw(rhor)
2140 CALL pw_pool%create_pw(vhartree_rs)
2141 CALL pw_transfer(density, rhor)
2142
2143 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2144 CASE (periodic_bc)
2145 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
2146 ehartree=ehartree)
2147 CASE (neumann_bc)
2148 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
2149 ehartree=ehartree)
2150 CASE (mixed_periodic_bc)
2151 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
2152 electric_enthalpy=ehartree)
2153 CASE (mixed_bc)
2154 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
2155 electric_enthalpy=ehartree)
2156 END SELECT
2157
2158 CALL pw_transfer(rhor, rhog)
2159
2160 IF (PRESENT(aux_density)) THEN
2161 CALL pw_transfer(aux_density, rhor)
2162 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
2163 END IF
2164
2165 CALL pw_pool%give_back_pw(rhor)
2166 CALL pw_pool%give_back_pw(vhartree_rs)
2167
2168 CASE DEFAULT
2169 CALL cp_abort(__location__, &
2170 "unknown poisson method "// &
2171 cp_to_string(poisson_env%green_fft%method))
2172 END SELECT
2173
2174 CASE (use_rs_grid)
2175
2176 CALL pw_pool%create_pw(rhor)
2177 CALL pw_transfer(density, rhor)
2178 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2179 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2180 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2181 CALL pw_transfer(rhor, rhog)
2182 IF (PRESENT(ehartree)) THEN
2183 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
2184 END IF
2185 CALL pw_pool%give_back_pw(rhor)
2186
2187 END SELECT
2188
2189 IF (PRESENT(aux_density)) THEN
2190 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
2191 ELSE
2192 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
2193 END IF
2194 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
2195
2196 CALL pw_pool%give_back_pw(rhog)
2197 IF (PRESENT(aux_density)) THEN
2198 CALL pw_pool%give_back_pw(rhog_aux)
2199 END IF
2200
2201 CALL timestop(handle)
2202
2203 END SUBROUTINE pw_poisson_solve_nov_dv_c1d_gs_c1d_gs
2204
2205! **************************************************************************************************
2206!> \brief Solve Poisson equation in a plane wave basis set
2207!> Obtains electrostatic potential and its derivatives with respect to r
2208!> from the density
2209!> \param poisson_env ...
2210!> \param density ...
2211!> \param ehartree ...
2212!> \param vhartree ...
2213!> \param dvhartree ...
2214!> \param h_stress ...
2215!> \param rho_core ...
2216!> \param greenfn ...
2217!> \param aux_density Hartree energy and stress tensor between 2 different densities
2218!> \par History
2219!> JGH (13-Mar-2001) : completely revised
2220!> \author apsi
2221! **************************************************************************************************
2222 SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_r3d_rs_r3d_rs (poisson_env, density, ehartree, vhartree, &
2223 dvhartree, h_stress, rho_core, greenfn, aux_density)
2224
2225 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
2226 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
2227 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
2228 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: vhartree
2229 TYPE(pw_r3d_rs_type), DIMENSION(3) :: dvhartree
2230 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
2231 OPTIONAL :: h_stress
2232 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
2233 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
2234
2235 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
2236
2237 INTEGER :: handle
2238 LOGICAL :: has_dielectric
2239 TYPE(pw_grid_type), POINTER :: pw_grid
2240 TYPE(pw_pool_type), POINTER :: pw_pool
2241 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
2242 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
2243
2244 CALL timeset(routinen, handle)
2245
2246 CALL pw_poisson_rebuild(poisson_env, density)
2247
2248 has_dielectric = poisson_env%parameters%has_dielectric
2249
2250 ! point pw
2251 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
2252 pw_grid => pw_pool%pw_grid
2253 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) THEN
2254 cpabort("vhartree has a different grid than the poisson solver")
2255 END IF
2256 ! density in G space
2257 CALL pw_pool%create_pw(rhog)
2258 IF (PRESENT(aux_density)) THEN
2259 CALL pw_pool%create_pw(rhog_aux)
2260 END IF
2261
2262 SELECT CASE (poisson_env%used_grid)
2263 CASE (use_gs_grid)
2264
2265 SELECT CASE (poisson_env%green_fft%method)
2266 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
2267
2268 CALL pw_transfer(density, rhog)
2269 IF (PRESENT(aux_density)) THEN
2270 CALL pw_transfer(aux_density, rhog_aux)
2271 END IF
2272 IF (PRESENT(greenfn)) THEN
2273 influence_fn = greenfn
2274 ELSE
2275 influence_fn = poisson_env%green_fft%influence_fn
2276 END IF
2277 CALL pw_multiply_with(rhog, influence_fn)
2278 IF (PRESENT(aux_density)) THEN
2279 CALL pw_multiply_with(rhog_aux, influence_fn)
2280 END IF
2281 CALL pw_transfer(rhog, vhartree)
2282 IF (PRESENT(ehartree)) THEN
2283 IF (PRESENT(aux_density)) THEN
2284 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
2285 ELSE
2286 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
2287 END IF
2288 END IF
2289
2290 CASE (ps_implicit)
2291 IF (PRESENT(h_stress)) THEN
2292 CALL cp_abort(__location__, &
2293 "No stress tensor is implemented for the implicit Poisson solver.")
2294 END IF
2295
2296 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
2297 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2298 CASE (periodic_bc, mixed_periodic_bc)
2299 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2300 poisson_env%diel_rs_grid, &
2301 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2302 density, rho_core=rho_core)
2303 CASE (neumann_bc, mixed_bc)
2304 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2305 poisson_env%diel_rs_grid, &
2306 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2307 poisson_env%dct_pw_grid, &
2308 poisson_env%parameters%ps_implicit_params%neumann_directions, &
2309 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
2310 poisson_env%implicit_env%dct_env%dests_expand, &
2311 poisson_env%implicit_env%dct_env%srcs_expand, &
2312 poisson_env%implicit_env%dct_env%flipg_stat, &
2313 poisson_env%implicit_env%dct_env%bounds_shftd, &
2314 density, rho_core=rho_core)
2315 END SELECT
2316 END IF
2317
2318 CALL pw_pool%create_pw(rhor)
2319 CALL pw_pool%create_pw(vhartree_rs)
2320 CALL pw_transfer(density, rhor)
2321
2322 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2323 CASE (periodic_bc)
2324 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
2325 ehartree=ehartree)
2326 CASE (neumann_bc)
2327 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
2328 ehartree=ehartree)
2329 CASE (mixed_periodic_bc)
2330 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
2331 electric_enthalpy=ehartree)
2332 CASE (mixed_bc)
2333 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
2334 electric_enthalpy=ehartree)
2335 END SELECT
2336
2337 CALL pw_transfer(vhartree_rs, vhartree)
2338 CALL pw_transfer(rhor, rhog)
2339
2340 IF (PRESENT(aux_density)) THEN
2341 CALL pw_transfer(aux_density, rhor)
2342 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
2343 END IF
2344
2345 CALL pw_pool%give_back_pw(rhor)
2346 CALL pw_pool%give_back_pw(vhartree_rs)
2347
2348 CASE DEFAULT
2349 CALL cp_abort(__location__, &
2350 "unknown poisson method "// &
2351 cp_to_string(poisson_env%green_fft%method))
2352 END SELECT
2353
2354 CASE (use_rs_grid)
2355
2356 CALL pw_pool%create_pw(rhor)
2357 CALL pw_transfer(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, vhartree)
2362 CALL pw_transfer(rhor, rhog)
2363 IF (PRESENT(ehartree)) THEN
2364 IF (PRESENT(aux_density)) THEN
2365 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
2366 ELSE
2367 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
2368 END IF
2369 END IF
2370 CALL pw_transfer(rhor, rhog)
2371 IF (PRESENT(aux_density)) THEN
2372 CALL pw_transfer(aux_density, rhor)
2373 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2374 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2375 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2376 CALL pw_transfer(rhor, rhog_aux)
2377 END IF
2378 CALL pw_pool%give_back_pw(rhor)
2379
2380 END SELECT
2381
2382 IF (PRESENT(aux_density)) THEN
2383 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
2384 ELSE
2385 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
2386 END IF
2387 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
2388
2389 CALL pw_pool%give_back_pw(rhog)
2390 IF (PRESENT(aux_density)) THEN
2391 CALL pw_pool%give_back_pw(rhog_aux)
2392 END IF
2393
2394 CALL timestop(handle)
2395
2396 END SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_r3d_rs_r3d_rs
2397! **************************************************************************************************
2398!> \brief Solve Poisson equation in a plane wave basis set
2399!> Obtains electrostatic potential and its derivatives with respect to r
2400!> from the density
2401!> \param poisson_env ...
2402!> \param density ...
2403!> \param ehartree ...
2404!> \param vhartree ...
2405!> \param dvhartree ...
2406!> \param h_stress ...
2407!> \param rho_core ...
2408!> \param greenfn ...
2409!> \param aux_density Hartree energy and stress tensor between 2 different densities
2410!> \par History
2411!> JGH (13-Mar-2001) : completely revised
2412!> \author apsi
2413! **************************************************************************************************
2414 SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_c1d_gs_r3d_rs (poisson_env, density, ehartree, vhartree, &
2415 dvhartree, h_stress, rho_core, greenfn, aux_density)
2416
2417 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
2418 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
2419 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
2420 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: vhartree
2421 TYPE(pw_r3d_rs_type), DIMENSION(3) :: dvhartree
2422 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
2423 OPTIONAL :: h_stress
2424 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
2425 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
2426
2427 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
2428
2429 INTEGER :: handle
2430 LOGICAL :: has_dielectric
2431 TYPE(pw_grid_type), POINTER :: pw_grid
2432 TYPE(pw_pool_type), POINTER :: pw_pool
2433 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
2434 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
2435
2436 CALL timeset(routinen, handle)
2437
2438 CALL pw_poisson_rebuild(poisson_env, density)
2439
2440 has_dielectric = poisson_env%parameters%has_dielectric
2441
2442 ! point pw
2443 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
2444 pw_grid => pw_pool%pw_grid
2445 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) THEN
2446 cpabort("vhartree has a different grid than the poisson solver")
2447 END IF
2448 ! density in G space
2449 CALL pw_pool%create_pw(rhog)
2450 IF (PRESENT(aux_density)) THEN
2451 CALL pw_pool%create_pw(rhog_aux)
2452 END IF
2453
2454 SELECT CASE (poisson_env%used_grid)
2455 CASE (use_gs_grid)
2456
2457 SELECT CASE (poisson_env%green_fft%method)
2458 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
2459
2460 CALL pw_transfer(density, rhog)
2461 IF (PRESENT(aux_density)) THEN
2462 CALL pw_transfer(aux_density, rhog_aux)
2463 END IF
2464 IF (PRESENT(greenfn)) THEN
2465 influence_fn = greenfn
2466 ELSE
2467 influence_fn = poisson_env%green_fft%influence_fn
2468 END IF
2469 CALL pw_multiply_with(rhog, influence_fn)
2470 IF (PRESENT(aux_density)) THEN
2471 CALL pw_multiply_with(rhog_aux, influence_fn)
2472 END IF
2473 CALL pw_transfer(rhog, vhartree)
2474 IF (PRESENT(ehartree)) THEN
2475 IF (PRESENT(aux_density)) THEN
2476 CALL pw_transfer(aux_density, rhog)
2477 ehartree = 0.5_dp*pw_integral_ab(rhog, vhartree)
2478 ELSE
2479 CALL pw_transfer(density, rhog)
2480 ehartree = 0.5_dp*pw_integral_ab(rhog, vhartree)
2481 END IF
2482 END IF
2483
2484 CASE (ps_implicit)
2485 IF (PRESENT(h_stress)) THEN
2486 CALL cp_abort(__location__, &
2487 "No stress tensor is implemented for the implicit Poisson solver.")
2488 END IF
2489
2490 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
2491 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2492 CASE (periodic_bc, mixed_periodic_bc)
2493 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2494 poisson_env%diel_rs_grid, &
2495 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2496 density, rho_core=rho_core)
2497 CASE (neumann_bc, mixed_bc)
2498 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2499 poisson_env%diel_rs_grid, &
2500 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2501 poisson_env%dct_pw_grid, &
2502 poisson_env%parameters%ps_implicit_params%neumann_directions, &
2503 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
2504 poisson_env%implicit_env%dct_env%dests_expand, &
2505 poisson_env%implicit_env%dct_env%srcs_expand, &
2506 poisson_env%implicit_env%dct_env%flipg_stat, &
2507 poisson_env%implicit_env%dct_env%bounds_shftd, &
2508 density, rho_core=rho_core)
2509 END SELECT
2510 END IF
2511
2512 CALL pw_pool%create_pw(rhor)
2513 CALL pw_pool%create_pw(vhartree_rs)
2514 CALL pw_transfer(density, rhor)
2515
2516 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2517 CASE (periodic_bc)
2518 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
2519 ehartree=ehartree)
2520 CASE (neumann_bc)
2521 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
2522 ehartree=ehartree)
2523 CASE (mixed_periodic_bc)
2524 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
2525 electric_enthalpy=ehartree)
2526 CASE (mixed_bc)
2527 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
2528 electric_enthalpy=ehartree)
2529 END SELECT
2530
2531 CALL pw_transfer(vhartree_rs, vhartree)
2532 CALL pw_transfer(rhor, rhog)
2533
2534 IF (PRESENT(aux_density)) THEN
2535 CALL pw_transfer(aux_density, rhor)
2536 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
2537 END IF
2538
2539 CALL pw_pool%give_back_pw(rhor)
2540 CALL pw_pool%give_back_pw(vhartree_rs)
2541
2542 CASE DEFAULT
2543 CALL cp_abort(__location__, &
2544 "unknown poisson method "// &
2545 cp_to_string(poisson_env%green_fft%method))
2546 END SELECT
2547
2548 CASE (use_rs_grid)
2549
2550 CALL pw_pool%create_pw(rhor)
2551 CALL pw_transfer(density, rhor)
2552 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2553 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2554 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2555 CALL pw_transfer(rhor, vhartree)
2556 CALL pw_transfer(rhor, rhog)
2557 IF (PRESENT(ehartree)) THEN
2558 IF (PRESENT(aux_density)) THEN
2559 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhor)
2560 ELSE
2561 ehartree = 0.5_dp*pw_integral_ab(density, rhor)
2562 END IF
2563 END IF
2564 CALL pw_transfer(rhor, rhog)
2565 IF (PRESENT(aux_density)) THEN
2566 CALL pw_transfer(aux_density, rhor)
2567 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2568 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2569 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2570 CALL pw_transfer(rhor, rhog_aux)
2571 END IF
2572 CALL pw_pool%give_back_pw(rhor)
2573
2574 END SELECT
2575
2576 IF (PRESENT(aux_density)) THEN
2577 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
2578 ELSE
2579 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
2580 END IF
2581 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
2582
2583 CALL pw_pool%give_back_pw(rhog)
2584 IF (PRESENT(aux_density)) THEN
2585 CALL pw_pool%give_back_pw(rhog_aux)
2586 END IF
2587
2588 CALL timestop(handle)
2589
2590 END SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_c1d_gs_r3d_rs
2591! **************************************************************************************************
2592!> \brief Solve Poisson equation in a plane wave basis set
2593!> Obtains electrostatic potential and its derivatives with respect to r
2594!> from the density
2595!> \param poisson_env ...
2596!> \param density ...
2597!> \param ehartree ...
2598!> \param vhartree ...
2599!> \param dvhartree ...
2600!> \param h_stress ...
2601!> \param rho_core ...
2602!> \param greenfn ...
2603!> \param aux_density Hartree energy and stress tensor between 2 different densities
2604!> \par History
2605!> JGH (13-Mar-2001) : completely revised
2606!> \author apsi
2607! **************************************************************************************************
2608 SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_r3d_rs_c1d_gs (poisson_env, density, ehartree, vhartree, &
2609 dvhartree, h_stress, rho_core, greenfn, aux_density)
2610
2611 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
2612 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
2613 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
2614 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: vhartree
2615 TYPE(pw_c1d_gs_type), DIMENSION(3) :: dvhartree
2616 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
2617 OPTIONAL :: h_stress
2618 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
2619 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
2620
2621 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
2622
2623 INTEGER :: handle
2624 LOGICAL :: has_dielectric
2625 TYPE(pw_grid_type), POINTER :: pw_grid
2626 TYPE(pw_pool_type), POINTER :: pw_pool
2627 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
2628 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
2629
2630 CALL timeset(routinen, handle)
2631
2632 CALL pw_poisson_rebuild(poisson_env, density)
2633
2634 has_dielectric = poisson_env%parameters%has_dielectric
2635
2636 ! point pw
2637 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
2638 pw_grid => pw_pool%pw_grid
2639 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) THEN
2640 cpabort("vhartree has a different grid than the poisson solver")
2641 END IF
2642 ! density in G space
2643 CALL pw_pool%create_pw(rhog)
2644 IF (PRESENT(aux_density)) THEN
2645 CALL pw_pool%create_pw(rhog_aux)
2646 END IF
2647
2648 SELECT CASE (poisson_env%used_grid)
2649 CASE (use_gs_grid)
2650
2651 SELECT CASE (poisson_env%green_fft%method)
2652 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
2653
2654 CALL pw_transfer(density, rhog)
2655 IF (PRESENT(aux_density)) THEN
2656 CALL pw_transfer(aux_density, rhog_aux)
2657 END IF
2658 IF (PRESENT(greenfn)) THEN
2659 influence_fn = greenfn
2660 ELSE
2661 influence_fn = poisson_env%green_fft%influence_fn
2662 END IF
2663 CALL pw_multiply_with(rhog, influence_fn)
2664 IF (PRESENT(aux_density)) THEN
2665 CALL pw_multiply_with(rhog_aux, influence_fn)
2666 END IF
2667 CALL pw_transfer(rhog, vhartree)
2668 IF (PRESENT(ehartree)) THEN
2669 IF (PRESENT(aux_density)) THEN
2670 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
2671 ELSE
2672 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
2673 END IF
2674 END IF
2675
2676 CASE (ps_implicit)
2677 IF (PRESENT(h_stress)) THEN
2678 CALL cp_abort(__location__, &
2679 "No stress tensor is implemented for the implicit Poisson solver.")
2680 END IF
2681
2682 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
2683 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2684 CASE (periodic_bc, mixed_periodic_bc)
2685 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2686 poisson_env%diel_rs_grid, &
2687 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2688 density, rho_core=rho_core)
2689 CASE (neumann_bc, mixed_bc)
2690 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2691 poisson_env%diel_rs_grid, &
2692 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2693 poisson_env%dct_pw_grid, &
2694 poisson_env%parameters%ps_implicit_params%neumann_directions, &
2695 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
2696 poisson_env%implicit_env%dct_env%dests_expand, &
2697 poisson_env%implicit_env%dct_env%srcs_expand, &
2698 poisson_env%implicit_env%dct_env%flipg_stat, &
2699 poisson_env%implicit_env%dct_env%bounds_shftd, &
2700 density, rho_core=rho_core)
2701 END SELECT
2702 END IF
2703
2704 CALL pw_pool%create_pw(rhor)
2705 CALL pw_pool%create_pw(vhartree_rs)
2706 CALL pw_transfer(density, rhor)
2707
2708 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2709 CASE (periodic_bc)
2710 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
2711 ehartree=ehartree)
2712 CASE (neumann_bc)
2713 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
2714 ehartree=ehartree)
2715 CASE (mixed_periodic_bc)
2716 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
2717 electric_enthalpy=ehartree)
2718 CASE (mixed_bc)
2719 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
2720 electric_enthalpy=ehartree)
2721 END SELECT
2722
2723 CALL pw_transfer(vhartree_rs, vhartree)
2724 CALL pw_transfer(rhor, rhog)
2725
2726 IF (PRESENT(aux_density)) THEN
2727 CALL pw_transfer(aux_density, rhor)
2728 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
2729 END IF
2730
2731 CALL pw_pool%give_back_pw(rhor)
2732 CALL pw_pool%give_back_pw(vhartree_rs)
2733
2734 CASE DEFAULT
2735 CALL cp_abort(__location__, &
2736 "unknown poisson method "// &
2737 cp_to_string(poisson_env%green_fft%method))
2738 END SELECT
2739
2740 CASE (use_rs_grid)
2741
2742 CALL pw_pool%create_pw(rhor)
2743 CALL pw_transfer(density, rhor)
2744 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2745 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2746 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2747 CALL pw_transfer(rhor, vhartree)
2748 CALL pw_transfer(rhor, rhog)
2749 IF (PRESENT(ehartree)) THEN
2750 IF (PRESENT(aux_density)) THEN
2751 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
2752 ELSE
2753 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
2754 END IF
2755 END IF
2756 CALL pw_transfer(rhor, rhog)
2757 IF (PRESENT(aux_density)) THEN
2758 CALL pw_transfer(aux_density, rhor)
2759 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2760 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2761 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2762 CALL pw_transfer(rhor, rhog_aux)
2763 END IF
2764 CALL pw_pool%give_back_pw(rhor)
2765
2766 END SELECT
2767
2768 IF (PRESENT(aux_density)) THEN
2769 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
2770 ELSE
2771 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
2772 END IF
2773 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
2774
2775 CALL pw_pool%give_back_pw(rhog)
2776 IF (PRESENT(aux_density)) THEN
2777 CALL pw_pool%give_back_pw(rhog_aux)
2778 END IF
2779
2780 CALL timestop(handle)
2781
2782 END SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_r3d_rs_c1d_gs
2783! **************************************************************************************************
2784!> \brief Solve Poisson equation in a plane wave basis set
2785!> Obtains electrostatic potential and its derivatives with respect to r
2786!> from the density
2787!> \param poisson_env ...
2788!> \param density ...
2789!> \param ehartree ...
2790!> \param vhartree ...
2791!> \param dvhartree ...
2792!> \param h_stress ...
2793!> \param rho_core ...
2794!> \param greenfn ...
2795!> \param aux_density Hartree energy and stress tensor between 2 different densities
2796!> \par History
2797!> JGH (13-Mar-2001) : completely revised
2798!> \author apsi
2799! **************************************************************************************************
2800 SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_c1d_gs_c1d_gs (poisson_env, density, ehartree, vhartree, &
2801 dvhartree, h_stress, rho_core, greenfn, aux_density)
2802
2803 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
2804 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
2805 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
2806 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: vhartree
2807 TYPE(pw_c1d_gs_type), DIMENSION(3) :: dvhartree
2808 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
2809 OPTIONAL :: h_stress
2810 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
2811 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
2812
2813 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
2814
2815 INTEGER :: handle
2816 LOGICAL :: has_dielectric
2817 TYPE(pw_grid_type), POINTER :: pw_grid
2818 TYPE(pw_pool_type), POINTER :: pw_pool
2819 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
2820 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
2821
2822 CALL timeset(routinen, handle)
2823
2824 CALL pw_poisson_rebuild(poisson_env, density)
2825
2826 has_dielectric = poisson_env%parameters%has_dielectric
2827
2828 ! point pw
2829 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
2830 pw_grid => pw_pool%pw_grid
2831 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) THEN
2832 cpabort("vhartree has a different grid than the poisson solver")
2833 END IF
2834 ! density in G space
2835 CALL pw_pool%create_pw(rhog)
2836 IF (PRESENT(aux_density)) THEN
2837 CALL pw_pool%create_pw(rhog_aux)
2838 END IF
2839
2840 SELECT CASE (poisson_env%used_grid)
2841 CASE (use_gs_grid)
2842
2843 SELECT CASE (poisson_env%green_fft%method)
2844 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
2845
2846 CALL pw_transfer(density, rhog)
2847 IF (PRESENT(aux_density)) THEN
2848 CALL pw_transfer(aux_density, rhog_aux)
2849 END IF
2850 IF (PRESENT(greenfn)) THEN
2851 influence_fn = greenfn
2852 ELSE
2853 influence_fn = poisson_env%green_fft%influence_fn
2854 END IF
2855 CALL pw_multiply_with(rhog, influence_fn)
2856 IF (PRESENT(aux_density)) THEN
2857 CALL pw_multiply_with(rhog_aux, influence_fn)
2858 END IF
2859 CALL pw_transfer(rhog, vhartree)
2860 IF (PRESENT(ehartree)) THEN
2861 IF (PRESENT(aux_density)) THEN
2862 CALL pw_transfer(aux_density, rhog)
2863 ehartree = 0.5_dp*pw_integral_ab(rhog, vhartree)
2864 ELSE
2865 CALL pw_transfer(density, rhog)
2866 ehartree = 0.5_dp*pw_integral_ab(rhog, vhartree)
2867 END IF
2868 END IF
2869
2870 CASE (ps_implicit)
2871 IF (PRESENT(h_stress)) THEN
2872 CALL cp_abort(__location__, &
2873 "No stress tensor is implemented for the implicit Poisson solver.")
2874 END IF
2875
2876 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
2877 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2878 CASE (periodic_bc, mixed_periodic_bc)
2879 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2880 poisson_env%diel_rs_grid, &
2881 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2882 density, rho_core=rho_core)
2883 CASE (neumann_bc, mixed_bc)
2884 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
2885 poisson_env%diel_rs_grid, &
2886 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
2887 poisson_env%dct_pw_grid, &
2888 poisson_env%parameters%ps_implicit_params%neumann_directions, &
2889 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
2890 poisson_env%implicit_env%dct_env%dests_expand, &
2891 poisson_env%implicit_env%dct_env%srcs_expand, &
2892 poisson_env%implicit_env%dct_env%flipg_stat, &
2893 poisson_env%implicit_env%dct_env%bounds_shftd, &
2894 density, rho_core=rho_core)
2895 END SELECT
2896 END IF
2897
2898 CALL pw_pool%create_pw(rhor)
2899 CALL pw_pool%create_pw(vhartree_rs)
2900 CALL pw_transfer(density, rhor)
2901
2902 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
2903 CASE (periodic_bc)
2904 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
2905 ehartree=ehartree)
2906 CASE (neumann_bc)
2907 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
2908 ehartree=ehartree)
2909 CASE (mixed_periodic_bc)
2910 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
2911 electric_enthalpy=ehartree)
2912 CASE (mixed_bc)
2913 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
2914 electric_enthalpy=ehartree)
2915 END SELECT
2916
2917 CALL pw_transfer(vhartree_rs, vhartree)
2918 CALL pw_transfer(rhor, rhog)
2919
2920 IF (PRESENT(aux_density)) THEN
2921 CALL pw_transfer(aux_density, rhor)
2922 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
2923 END IF
2924
2925 CALL pw_pool%give_back_pw(rhor)
2926 CALL pw_pool%give_back_pw(vhartree_rs)
2927
2928 CASE DEFAULT
2929 CALL cp_abort(__location__, &
2930 "unknown poisson method "// &
2931 cp_to_string(poisson_env%green_fft%method))
2932 END SELECT
2933
2934 CASE (use_rs_grid)
2935
2936 CALL pw_pool%create_pw(rhor)
2937 CALL pw_transfer(density, rhor)
2938 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2939 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2940 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2941 CALL pw_transfer(rhor, vhartree)
2942 CALL pw_transfer(rhor, rhog)
2943 IF (PRESENT(ehartree)) THEN
2944 IF (PRESENT(aux_density)) THEN
2945 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhor)
2946 ELSE
2947 ehartree = 0.5_dp*pw_integral_ab(density, rhor)
2948 END IF
2949 END IF
2950 CALL pw_transfer(rhor, rhog)
2951 IF (PRESENT(aux_density)) THEN
2952 CALL pw_transfer(aux_density, rhor)
2953 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
2954 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
2955 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
2956 CALL pw_transfer(rhor, rhog_aux)
2957 END IF
2958 CALL pw_pool%give_back_pw(rhor)
2959
2960 END SELECT
2961
2962 IF (PRESENT(aux_density)) THEN
2963 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
2964 ELSE
2965 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
2966 END IF
2967 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
2968
2969 CALL pw_pool%give_back_pw(rhog)
2970 IF (PRESENT(aux_density)) THEN
2971 CALL pw_pool%give_back_pw(rhog_aux)
2972 END IF
2973
2974 CALL timestop(handle)
2975
2976 END SUBROUTINE pw_poisson_solve_v_dv_r3d_rs_c1d_gs_c1d_gs
2977! **************************************************************************************************
2978!> \brief Solve Poisson equation in a plane wave basis set
2979!> Obtains electrostatic potential and its derivatives with respect to r
2980!> from the density
2981!> \param poisson_env ...
2982!> \param density ...
2983!> \param ehartree ...
2984!> \param vhartree ...
2985!> \param dvhartree ...
2986!> \param h_stress ...
2987!> \param rho_core ...
2988!> \param greenfn ...
2989!> \param aux_density Hartree energy and stress tensor between 2 different densities
2990!> \par History
2991!> JGH (13-Mar-2001) : completely revised
2992!> \author apsi
2993! **************************************************************************************************
2994 SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_r3d_rs_r3d_rs (poisson_env, density, ehartree, vhartree, &
2995 dvhartree, h_stress, rho_core, greenfn, aux_density)
2996
2997 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
2998 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
2999 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
3000 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: vhartree
3001 TYPE(pw_r3d_rs_type), DIMENSION(3) :: dvhartree
3002 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
3003 OPTIONAL :: h_stress
3004 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
3005 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
3006
3007 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
3008
3009 INTEGER :: handle
3010 LOGICAL :: has_dielectric
3011 TYPE(pw_grid_type), POINTER :: pw_grid
3012 TYPE(pw_pool_type), POINTER :: pw_pool
3013 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
3014 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
3015
3016 CALL timeset(routinen, handle)
3017
3018 CALL pw_poisson_rebuild(poisson_env, density)
3019
3020 has_dielectric = poisson_env%parameters%has_dielectric
3021
3022 ! point pw
3023 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
3024 pw_grid => pw_pool%pw_grid
3025 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) THEN
3026 cpabort("vhartree has a different grid than the poisson solver")
3027 END IF
3028 ! density in G space
3029 CALL pw_pool%create_pw(rhog)
3030 IF (PRESENT(aux_density)) THEN
3031 CALL pw_pool%create_pw(rhog_aux)
3032 END IF
3033
3034 SELECT CASE (poisson_env%used_grid)
3035 CASE (use_gs_grid)
3036
3037 SELECT CASE (poisson_env%green_fft%method)
3038 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
3039
3040 CALL pw_transfer(density, rhog)
3041 IF (PRESENT(aux_density)) THEN
3042 CALL pw_transfer(aux_density, rhog_aux)
3043 END IF
3044 IF (PRESENT(greenfn)) THEN
3045 influence_fn = greenfn
3046 ELSE
3047 influence_fn = poisson_env%green_fft%influence_fn
3048 END IF
3049 CALL pw_multiply_with(rhog, influence_fn)
3050 IF (PRESENT(aux_density)) THEN
3051 CALL pw_multiply_with(rhog_aux, influence_fn)
3052 END IF
3053 CALL pw_transfer(rhog, vhartree)
3054 IF (PRESENT(ehartree)) THEN
3055 IF (PRESENT(aux_density)) THEN
3056 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhog)
3057 ELSE
3058 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
3059 END IF
3060 END IF
3061
3062 CASE (ps_implicit)
3063 IF (PRESENT(h_stress)) THEN
3064 CALL cp_abort(__location__, &
3065 "No stress tensor is implemented for the implicit Poisson solver.")
3066 END IF
3067
3068 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
3069 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3070 CASE (periodic_bc, mixed_periodic_bc)
3071 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3072 poisson_env%diel_rs_grid, &
3073 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3074 density, rho_core=rho_core)
3075 CASE (neumann_bc, mixed_bc)
3076 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3077 poisson_env%diel_rs_grid, &
3078 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3079 poisson_env%dct_pw_grid, &
3080 poisson_env%parameters%ps_implicit_params%neumann_directions, &
3081 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
3082 poisson_env%implicit_env%dct_env%dests_expand, &
3083 poisson_env%implicit_env%dct_env%srcs_expand, &
3084 poisson_env%implicit_env%dct_env%flipg_stat, &
3085 poisson_env%implicit_env%dct_env%bounds_shftd, &
3086 density, rho_core=rho_core)
3087 END SELECT
3088 END IF
3089
3090 CALL pw_pool%create_pw(rhor)
3091 CALL pw_pool%create_pw(vhartree_rs)
3092 CALL pw_transfer(density, rhor)
3093
3094 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3095 CASE (periodic_bc)
3096 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
3097 ehartree=ehartree)
3098 CASE (neumann_bc)
3099 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
3100 ehartree=ehartree)
3101 CASE (mixed_periodic_bc)
3102 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
3103 electric_enthalpy=ehartree)
3104 CASE (mixed_bc)
3105 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
3106 electric_enthalpy=ehartree)
3107 END SELECT
3108
3109 CALL pw_transfer(vhartree_rs, vhartree)
3110 CALL pw_transfer(rhor, rhog)
3111
3112 IF (PRESENT(aux_density)) THEN
3113 CALL pw_transfer(aux_density, rhor)
3114 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
3115 END IF
3116
3117 CALL pw_pool%give_back_pw(rhor)
3118 CALL pw_pool%give_back_pw(vhartree_rs)
3119
3120 CASE DEFAULT
3121 CALL cp_abort(__location__, &
3122 "unknown poisson method "// &
3123 cp_to_string(poisson_env%green_fft%method))
3124 END SELECT
3125
3126 CASE (use_rs_grid)
3127
3128 CALL pw_pool%create_pw(rhor)
3129 CALL pw_transfer(density, rhor)
3130 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3131 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3132 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3133 CALL pw_transfer(rhor, vhartree)
3134 CALL pw_transfer(rhor, rhog)
3135 IF (PRESENT(ehartree)) THEN
3136 IF (PRESENT(aux_density)) THEN
3137 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhog)
3138 ELSE
3139 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
3140 END IF
3141 END IF
3142 CALL pw_transfer(rhor, rhog)
3143 IF (PRESENT(aux_density)) THEN
3144 CALL pw_transfer(aux_density, rhor)
3145 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3146 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3147 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3148 CALL pw_transfer(rhor, rhog_aux)
3149 END IF
3150 CALL pw_pool%give_back_pw(rhor)
3151
3152 END SELECT
3153
3154 IF (PRESENT(aux_density)) THEN
3155 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
3156 ELSE
3157 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
3158 END IF
3159 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
3160
3161 CALL pw_pool%give_back_pw(rhog)
3162 IF (PRESENT(aux_density)) THEN
3163 CALL pw_pool%give_back_pw(rhog_aux)
3164 END IF
3165
3166 CALL timestop(handle)
3167
3168 END SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_r3d_rs_r3d_rs
3169! **************************************************************************************************
3170!> \brief Solve Poisson equation in a plane wave basis set
3171!> Obtains electrostatic potential and its derivatives with respect to r
3172!> from the density
3173!> \param poisson_env ...
3174!> \param density ...
3175!> \param ehartree ...
3176!> \param vhartree ...
3177!> \param dvhartree ...
3178!> \param h_stress ...
3179!> \param rho_core ...
3180!> \param greenfn ...
3181!> \param aux_density Hartree energy and stress tensor between 2 different densities
3182!> \par History
3183!> JGH (13-Mar-2001) : completely revised
3184!> \author apsi
3185! **************************************************************************************************
3186 SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_c1d_gs_r3d_rs (poisson_env, density, ehartree, vhartree, &
3187 dvhartree, h_stress, rho_core, greenfn, aux_density)
3188
3189 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
3190 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
3191 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
3192 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: vhartree
3193 TYPE(pw_r3d_rs_type), DIMENSION(3) :: dvhartree
3194 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
3195 OPTIONAL :: h_stress
3196 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
3197 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
3198
3199 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
3200
3201 INTEGER :: handle
3202 LOGICAL :: has_dielectric
3203 TYPE(pw_grid_type), POINTER :: pw_grid
3204 TYPE(pw_pool_type), POINTER :: pw_pool
3205 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
3206 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
3207
3208 CALL timeset(routinen, handle)
3209
3210 CALL pw_poisson_rebuild(poisson_env, density)
3211
3212 has_dielectric = poisson_env%parameters%has_dielectric
3213
3214 ! point pw
3215 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
3216 pw_grid => pw_pool%pw_grid
3217 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) THEN
3218 cpabort("vhartree has a different grid than the poisson solver")
3219 END IF
3220 ! density in G space
3221 CALL pw_pool%create_pw(rhog)
3222 IF (PRESENT(aux_density)) THEN
3223 CALL pw_pool%create_pw(rhog_aux)
3224 END IF
3225
3226 SELECT CASE (poisson_env%used_grid)
3227 CASE (use_gs_grid)
3228
3229 SELECT CASE (poisson_env%green_fft%method)
3230 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
3231
3232 CALL pw_transfer(density, rhog)
3233 IF (PRESENT(aux_density)) THEN
3234 CALL pw_transfer(aux_density, rhog_aux)
3235 END IF
3236 IF (PRESENT(greenfn)) THEN
3237 influence_fn = greenfn
3238 ELSE
3239 influence_fn = poisson_env%green_fft%influence_fn
3240 END IF
3241 CALL pw_multiply_with(rhog, influence_fn)
3242 IF (PRESENT(aux_density)) THEN
3243 CALL pw_multiply_with(rhog_aux, influence_fn)
3244 END IF
3245 CALL pw_transfer(rhog, vhartree)
3246 IF (PRESENT(ehartree)) THEN
3247 IF (PRESENT(aux_density)) THEN
3248 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
3249 ELSE
3250 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
3251 END IF
3252 END IF
3253
3254 CASE (ps_implicit)
3255 IF (PRESENT(h_stress)) THEN
3256 CALL cp_abort(__location__, &
3257 "No stress tensor is implemented for the implicit Poisson solver.")
3258 END IF
3259
3260 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
3261 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3262 CASE (periodic_bc, mixed_periodic_bc)
3263 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3264 poisson_env%diel_rs_grid, &
3265 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3266 density, rho_core=rho_core)
3267 CASE (neumann_bc, mixed_bc)
3268 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3269 poisson_env%diel_rs_grid, &
3270 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3271 poisson_env%dct_pw_grid, &
3272 poisson_env%parameters%ps_implicit_params%neumann_directions, &
3273 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
3274 poisson_env%implicit_env%dct_env%dests_expand, &
3275 poisson_env%implicit_env%dct_env%srcs_expand, &
3276 poisson_env%implicit_env%dct_env%flipg_stat, &
3277 poisson_env%implicit_env%dct_env%bounds_shftd, &
3278 density, rho_core=rho_core)
3279 END SELECT
3280 END IF
3281
3282 CALL pw_pool%create_pw(rhor)
3283 CALL pw_pool%create_pw(vhartree_rs)
3284 CALL pw_transfer(density, rhor)
3285
3286 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3287 CASE (periodic_bc)
3288 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
3289 ehartree=ehartree)
3290 CASE (neumann_bc)
3291 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
3292 ehartree=ehartree)
3293 CASE (mixed_periodic_bc)
3294 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
3295 electric_enthalpy=ehartree)
3296 CASE (mixed_bc)
3297 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
3298 electric_enthalpy=ehartree)
3299 END SELECT
3300
3301 CALL pw_transfer(vhartree_rs, vhartree)
3302 CALL pw_transfer(rhor, rhog)
3303
3304 IF (PRESENT(aux_density)) THEN
3305 CALL pw_transfer(aux_density, rhor)
3306 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
3307 END IF
3308
3309 CALL pw_pool%give_back_pw(rhor)
3310 CALL pw_pool%give_back_pw(vhartree_rs)
3311
3312 CASE DEFAULT
3313 CALL cp_abort(__location__, &
3314 "unknown poisson method "// &
3315 cp_to_string(poisson_env%green_fft%method))
3316 END SELECT
3317
3318 CASE (use_rs_grid)
3319
3320 CALL pw_pool%create_pw(rhor)
3321 CALL pw_transfer(density, rhor)
3322 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3323 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3324 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3325 CALL pw_transfer(rhor, vhartree)
3326 CALL pw_transfer(rhor, rhog)
3327 IF (PRESENT(ehartree)) THEN
3328 IF (PRESENT(aux_density)) THEN
3329 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
3330 ELSE
3331 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
3332 END IF
3333 END IF
3334 CALL pw_transfer(rhor, rhog)
3335 IF (PRESENT(aux_density)) THEN
3336 CALL pw_transfer(aux_density, rhor)
3337 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3338 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3339 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3340 CALL pw_transfer(rhor, rhog_aux)
3341 END IF
3342 CALL pw_pool%give_back_pw(rhor)
3343
3344 END SELECT
3345
3346 IF (PRESENT(aux_density)) THEN
3347 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
3348 ELSE
3349 CALL calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
3350 END IF
3351 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
3352
3353 CALL pw_pool%give_back_pw(rhog)
3354 IF (PRESENT(aux_density)) THEN
3355 CALL pw_pool%give_back_pw(rhog_aux)
3356 END IF
3357
3358 CALL timestop(handle)
3359
3360 END SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_c1d_gs_r3d_rs
3361! **************************************************************************************************
3362!> \brief Solve Poisson equation in a plane wave basis set
3363!> Obtains electrostatic potential and its derivatives with respect to r
3364!> from the density
3365!> \param poisson_env ...
3366!> \param density ...
3367!> \param ehartree ...
3368!> \param vhartree ...
3369!> \param dvhartree ...
3370!> \param h_stress ...
3371!> \param rho_core ...
3372!> \param greenfn ...
3373!> \param aux_density Hartree energy and stress tensor between 2 different densities
3374!> \par History
3375!> JGH (13-Mar-2001) : completely revised
3376!> \author apsi
3377! **************************************************************************************************
3378 SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_r3d_rs_c1d_gs (poisson_env, density, ehartree, vhartree, &
3379 dvhartree, h_stress, rho_core, greenfn, aux_density)
3380
3381 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
3382 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
3383 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
3384 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: vhartree
3385 TYPE(pw_c1d_gs_type), DIMENSION(3) :: dvhartree
3386 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
3387 OPTIONAL :: h_stress
3388 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
3389 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
3390
3391 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
3392
3393 INTEGER :: handle
3394 LOGICAL :: has_dielectric
3395 TYPE(pw_grid_type), POINTER :: pw_grid
3396 TYPE(pw_pool_type), POINTER :: pw_pool
3397 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
3398 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
3399
3400 CALL timeset(routinen, handle)
3401
3402 CALL pw_poisson_rebuild(poisson_env, density)
3403
3404 has_dielectric = poisson_env%parameters%has_dielectric
3405
3406 ! point pw
3407 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
3408 pw_grid => pw_pool%pw_grid
3409 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) THEN
3410 cpabort("vhartree has a different grid than the poisson solver")
3411 END IF
3412 ! density in G space
3413 CALL pw_pool%create_pw(rhog)
3414 IF (PRESENT(aux_density)) THEN
3415 CALL pw_pool%create_pw(rhog_aux)
3416 END IF
3417
3418 SELECT CASE (poisson_env%used_grid)
3419 CASE (use_gs_grid)
3420
3421 SELECT CASE (poisson_env%green_fft%method)
3422 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
3423
3424 CALL pw_transfer(density, rhog)
3425 IF (PRESENT(aux_density)) THEN
3426 CALL pw_transfer(aux_density, rhog_aux)
3427 END IF
3428 IF (PRESENT(greenfn)) THEN
3429 influence_fn = greenfn
3430 ELSE
3431 influence_fn = poisson_env%green_fft%influence_fn
3432 END IF
3433 CALL pw_multiply_with(rhog, influence_fn)
3434 IF (PRESENT(aux_density)) THEN
3435 CALL pw_multiply_with(rhog_aux, influence_fn)
3436 END IF
3437 CALL pw_transfer(rhog, vhartree)
3438 IF (PRESENT(ehartree)) THEN
3439 IF (PRESENT(aux_density)) THEN
3440 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhog)
3441 ELSE
3442 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
3443 END IF
3444 END IF
3445
3446 CASE (ps_implicit)
3447 IF (PRESENT(h_stress)) THEN
3448 CALL cp_abort(__location__, &
3449 "No stress tensor is implemented for the implicit Poisson solver.")
3450 END IF
3451
3452 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
3453 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3454 CASE (periodic_bc, mixed_periodic_bc)
3455 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3456 poisson_env%diel_rs_grid, &
3457 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3458 density, rho_core=rho_core)
3459 CASE (neumann_bc, mixed_bc)
3460 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3461 poisson_env%diel_rs_grid, &
3462 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3463 poisson_env%dct_pw_grid, &
3464 poisson_env%parameters%ps_implicit_params%neumann_directions, &
3465 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
3466 poisson_env%implicit_env%dct_env%dests_expand, &
3467 poisson_env%implicit_env%dct_env%srcs_expand, &
3468 poisson_env%implicit_env%dct_env%flipg_stat, &
3469 poisson_env%implicit_env%dct_env%bounds_shftd, &
3470 density, rho_core=rho_core)
3471 END SELECT
3472 END IF
3473
3474 CALL pw_pool%create_pw(rhor)
3475 CALL pw_pool%create_pw(vhartree_rs)
3476 CALL pw_transfer(density, rhor)
3477
3478 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3479 CASE (periodic_bc)
3480 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
3481 ehartree=ehartree)
3482 CASE (neumann_bc)
3483 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
3484 ehartree=ehartree)
3485 CASE (mixed_periodic_bc)
3486 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
3487 electric_enthalpy=ehartree)
3488 CASE (mixed_bc)
3489 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
3490 electric_enthalpy=ehartree)
3491 END SELECT
3492
3493 CALL pw_transfer(vhartree_rs, vhartree)
3494 CALL pw_transfer(rhor, rhog)
3495
3496 IF (PRESENT(aux_density)) THEN
3497 CALL pw_transfer(aux_density, rhor)
3498 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
3499 END IF
3500
3501 CALL pw_pool%give_back_pw(rhor)
3502 CALL pw_pool%give_back_pw(vhartree_rs)
3503
3504 CASE DEFAULT
3505 CALL cp_abort(__location__, &
3506 "unknown poisson method "// &
3507 cp_to_string(poisson_env%green_fft%method))
3508 END SELECT
3509
3510 CASE (use_rs_grid)
3511
3512 CALL pw_pool%create_pw(rhor)
3513 CALL pw_transfer(density, rhor)
3514 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3515 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3516 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3517 CALL pw_transfer(rhor, vhartree)
3518 CALL pw_transfer(rhor, rhog)
3519 IF (PRESENT(ehartree)) THEN
3520 IF (PRESENT(aux_density)) THEN
3521 ehartree = 0.5_dp*pw_integral_ab(aux_density, rhog)
3522 ELSE
3523 ehartree = 0.5_dp*pw_integral_ab(density, rhog)
3524 END IF
3525 END IF
3526 CALL pw_transfer(rhor, rhog)
3527 IF (PRESENT(aux_density)) THEN
3528 CALL pw_transfer(aux_density, rhor)
3529 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3530 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3531 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3532 CALL pw_transfer(rhor, rhog_aux)
3533 END IF
3534 CALL pw_pool%give_back_pw(rhor)
3535
3536 END SELECT
3537
3538 IF (PRESENT(aux_density)) THEN
3539 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
3540 ELSE
3541 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
3542 END IF
3543 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
3544
3545 CALL pw_pool%give_back_pw(rhog)
3546 IF (PRESENT(aux_density)) THEN
3547 CALL pw_pool%give_back_pw(rhog_aux)
3548 END IF
3549
3550 CALL timestop(handle)
3551
3552 END SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_r3d_rs_c1d_gs
3553! **************************************************************************************************
3554!> \brief Solve Poisson equation in a plane wave basis set
3555!> Obtains electrostatic potential and its derivatives with respect to r
3556!> from the density
3557!> \param poisson_env ...
3558!> \param density ...
3559!> \param ehartree ...
3560!> \param vhartree ...
3561!> \param dvhartree ...
3562!> \param h_stress ...
3563!> \param rho_core ...
3564!> \param greenfn ...
3565!> \param aux_density Hartree energy and stress tensor between 2 different densities
3566!> \par History
3567!> JGH (13-Mar-2001) : completely revised
3568!> \author apsi
3569! **************************************************************************************************
3570 SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_c1d_gs_c1d_gs (poisson_env, density, ehartree, vhartree, &
3571 dvhartree, h_stress, rho_core, greenfn, aux_density)
3572
3573 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
3574 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
3575 REAL(kind=dp), INTENT(out), OPTIONAL :: ehartree
3576 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: vhartree
3577 TYPE(pw_c1d_gs_type), DIMENSION(3) :: dvhartree
3578 REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT), &
3579 OPTIONAL :: h_stress
3580 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rho_core, greenfn
3581 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
3582
3583 CHARACTER(len=*), PARAMETER :: routineN = 'pw_poisson_solve'
3584
3585 INTEGER :: handle
3586 LOGICAL :: has_dielectric
3587 TYPE(pw_grid_type), POINTER :: pw_grid
3588 TYPE(pw_pool_type), POINTER :: pw_pool
3589 TYPE(pw_r3d_rs_type) :: rhor, vhartree_rs
3590 TYPE(pw_c1d_gs_type) :: influence_fn, rhog, rhog_aux
3591
3592 CALL timeset(routinen, handle)
3593
3594 CALL pw_poisson_rebuild(poisson_env, density)
3595
3596 has_dielectric = poisson_env%parameters%has_dielectric
3597
3598 ! point pw
3599 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
3600 pw_grid => pw_pool%pw_grid
3601 IF (.NOT. pw_grid_compare(pw_pool%pw_grid, vhartree%pw_grid)) THEN
3602 cpabort("vhartree has a different grid than the poisson solver")
3603 END IF
3604 ! density in G space
3605 CALL pw_pool%create_pw(rhog)
3606 IF (PRESENT(aux_density)) THEN
3607 CALL pw_pool%create_pw(rhog_aux)
3608 END IF
3609
3610 SELECT CASE (poisson_env%used_grid)
3611 CASE (use_gs_grid)
3612
3613 SELECT CASE (poisson_env%green_fft%method)
3614 CASE (periodic3d, analytic2d, analytic1d, analytic0d, mt2d, mt1d, mt0d, multipole0d)
3615
3616 CALL pw_transfer(density, rhog)
3617 IF (PRESENT(aux_density)) THEN
3618 CALL pw_transfer(aux_density, rhog_aux)
3619 END IF
3620 IF (PRESENT(greenfn)) THEN
3621 influence_fn = greenfn
3622 ELSE
3623 influence_fn = poisson_env%green_fft%influence_fn
3624 END IF
3625 CALL pw_multiply_with(rhog, influence_fn)
3626 IF (PRESENT(aux_density)) THEN
3627 CALL pw_multiply_with(rhog_aux, influence_fn)
3628 END IF
3629 CALL pw_transfer(rhog, vhartree)
3630 IF (PRESENT(ehartree)) THEN
3631 IF (PRESENT(aux_density)) THEN
3632 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
3633 ELSE
3634 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
3635 END IF
3636 END IF
3637
3638 CASE (ps_implicit)
3639 IF (PRESENT(h_stress)) THEN
3640 CALL cp_abort(__location__, &
3641 "No stress tensor is implemented for the implicit Poisson solver.")
3642 END IF
3643
3644 IF (has_dielectric .AND. PRESENT(rho_core)) THEN
3645 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3646 CASE (periodic_bc, mixed_periodic_bc)
3647 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3648 poisson_env%diel_rs_grid, &
3649 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3650 density, rho_core=rho_core)
3651 CASE (neumann_bc, mixed_bc)
3652 CALL dielectric_compute(poisson_env%implicit_env%dielectric, &
3653 poisson_env%diel_rs_grid, &
3654 poisson_env%pw_pools(poisson_env%pw_level)%pool, &
3655 poisson_env%dct_pw_grid, &
3656 poisson_env%parameters%ps_implicit_params%neumann_directions, &
3657 poisson_env%implicit_env%dct_env%recv_msgs_bnds, &
3658 poisson_env%implicit_env%dct_env%dests_expand, &
3659 poisson_env%implicit_env%dct_env%srcs_expand, &
3660 poisson_env%implicit_env%dct_env%flipg_stat, &
3661 poisson_env%implicit_env%dct_env%bounds_shftd, &
3662 density, rho_core=rho_core)
3663 END SELECT
3664 END IF
3665
3666 CALL pw_pool%create_pw(rhor)
3667 CALL pw_pool%create_pw(vhartree_rs)
3668 CALL pw_transfer(density, rhor)
3669
3670 SELECT CASE (poisson_env%parameters%ps_implicit_params%boundary_condition)
3671 CASE (periodic_bc)
3672 CALL implicit_poisson_solver_periodic(poisson_env, rhor, vhartree_rs, &
3673 ehartree=ehartree)
3674 CASE (neumann_bc)
3675 CALL implicit_poisson_solver_neumann(poisson_env, rhor, vhartree_rs, &
3676 ehartree=ehartree)
3677 CASE (mixed_periodic_bc)
3678 CALL implicit_poisson_solver_mixed_periodic(poisson_env, rhor, vhartree_rs, &
3679 electric_enthalpy=ehartree)
3680 CASE (mixed_bc)
3681 CALL implicit_poisson_solver_mixed(poisson_env, rhor, vhartree_rs, &
3682 electric_enthalpy=ehartree)
3683 END SELECT
3684
3685 CALL pw_transfer(vhartree_rs, vhartree)
3686 CALL pw_transfer(rhor, rhog)
3687
3688 IF (PRESENT(aux_density)) THEN
3689 CALL pw_transfer(aux_density, rhor)
3690 ehartree = 0.5_dp*pw_integral_ab(rhor, vhartree_rs)
3691 END IF
3692
3693 CALL pw_pool%give_back_pw(rhor)
3694 CALL pw_pool%give_back_pw(vhartree_rs)
3695
3696 CASE DEFAULT
3697 CALL cp_abort(__location__, &
3698 "unknown poisson method "// &
3699 cp_to_string(poisson_env%green_fft%method))
3700 END SELECT
3701
3702 CASE (use_rs_grid)
3703
3704 CALL pw_pool%create_pw(rhor)
3705 CALL pw_transfer(density, rhor)
3706 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3707 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3708 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3709 CALL pw_transfer(rhor, vhartree)
3710 CALL pw_transfer(rhor, rhog)
3711 IF (PRESENT(ehartree)) THEN
3712 IF (PRESENT(aux_density)) THEN
3713 ehartree = 0.5_dp*pw_integral_ab(aux_density, vhartree)
3714 ELSE
3715 ehartree = 0.5_dp*pw_integral_ab(density, vhartree)
3716 END IF
3717 END IF
3718 CALL pw_transfer(rhor, rhog)
3719 IF (PRESENT(aux_density)) THEN
3720 CALL pw_transfer(aux_density, rhor)
3721 CALL cp2k_distribution_to_z_slices(rhor, poisson_env%wavelet, rhor%pw_grid)
3722 CALL ps_wavelet_solve(poisson_env%wavelet, rhor%pw_grid)
3723 CALL z_slices_to_cp2k_distribution(rhor, poisson_env%wavelet, rhor%pw_grid)
3724 CALL pw_transfer(rhor, rhog_aux)
3725 END IF
3726 CALL pw_pool%give_back_pw(rhor)
3727
3728 END SELECT
3729
3730 IF (PRESENT(aux_density)) THEN
3731 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree=dvhartree)
3732 ELSE
3733 CALL calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, h_stress=h_stress, dvhartree=dvhartree)
3734 END IF
3735 CALL mt2d_hartree_stress(poisson_env, density, ehartree, h_stress, aux_density, greenfn)
3736
3737 CALL pw_pool%give_back_pw(rhog)
3738 IF (PRESENT(aux_density)) THEN
3739 CALL pw_pool%give_back_pw(rhog_aux)
3740 END IF
3741
3742 CALL timestop(handle)
3743
3744 END SUBROUTINE pw_poisson_solve_v_dv_c1d_gs_c1d_gs_c1d_gs
3745
3746! **************************************************************************************************
3747!> \brief Contract the MT2D kernel strain derivative against the original reciprocal densities.
3748!> \param poisson_env Poisson environment.
3749!> \param density Original charge density before multiplication by the Coulomb kernel.
3750!> \param ehartree Hartree energy, supplying the existing plane-wave volume contribution.
3751!> \param h_stress Hartree virial in the physical periodic subspace.
3752!> \param aux_density Optional second density for the bilinear Hartree energy.
3753!> \param greenfn Optional custom kernel, whose strain dependence is unavailable.
3754! **************************************************************************************************
3755 SUBROUTINE mt2d_hartree_stress_r3d_rs (poisson_env, density, ehartree, h_stress, aux_density, greenfn)
3756 TYPE(pw_poisson_type), INTENT(IN) :: poisson_env
3757 TYPE(pw_r3d_rs_type), INTENT(IN) :: density
3758 REAL(KIND=dp), INTENT(IN), OPTIONAL :: ehartree
3759 REAL(KIND=dp), INTENT(INOUT), OPTIONAL :: h_stress(3, 3)
3760 TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: aux_density
3761 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: greenfn
3762
3763 INTEGER :: alpha, beta, ig, iz
3764 REAL(KIND=dp) :: energy, kernel, strain(3, 3), tolerance
3765 TYPE(pw_c1d_gs_type) :: rho_g, rho_aux_g, weighted_g
3766 TYPE(pw_grid_type), POINTER :: grid
3767 TYPE(pw_pool_type), POINTER :: pool
3768
3769 IF (.NOT. PRESENT(h_stress)) RETURN
3770 IF (poisson_env%used_grid /= use_gs_grid) RETURN
3771 IF (poisson_env%green_fft%method /= mt2d) RETURN
3772 IF (PRESENT(greenfn)) THEN
3773 cpabort("MT2D stress for a custom Green function is not implemented")
3774 END IF
3775 iz = poisson_env%green_fft%special_dimension
3776 cpassert(iz >= 1 .AND. iz <= 3)
3777 ! The existing MT2D kernel uses a Cartesian slab normal. Permit shear
3778 ! within the periodic plane, but not mixing the vacuum axis with it.
3779 tolerance = 64.0_dp*epsilon(1.0_dp)*maxval(abs(poisson_env%cell_hmat))
3780 DO alpha = 1, 3
3781 IF (alpha == iz) cycle
3782 IF (abs(poisson_env%cell_hmat(alpha, iz)) > tolerance .OR. &
3783 abs(poisson_env%cell_hmat(iz, alpha)) > tolerance) THEN
3784 cpabort("MT2D stress requires a Cartesian slab normal")
3785 END IF
3786 END DO
3787 pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
3788 CALL pool%create_pw(rho_g)
3789 CALL pool%create_pw(weighted_g)
3790 CALL pw_transfer(density, rho_g)
3791 IF (PRESENT(aux_density)) THEN
3792 CALL pool%create_pw(rho_aux_g)
3793 CALL pw_transfer(aux_density, rho_aux_g)
3794 END IF
3795 grid => rho_g%pw_grid
3796 IF (PRESENT(ehartree)) THEN
3797 energy = ehartree
3798 ELSE
3799 weighted_g%array = rho_g%array*poisson_env%green_fft%influence_fn%array
3800 IF (PRESENT(aux_density)) THEN
3801 energy = 0.5_dp*pw_integral_ab(rho_aux_g, weighted_g)
3802 ELSE
3803 energy = 0.5_dp*pw_integral_ab(rho_g, weighted_g)
3804 END IF
3805 END IF
3806 h_stress = 0.0_dp
3807 DO alpha = 1, 3
3808 IF (alpha == iz) cycle
3809 h_stress(alpha, alpha) = energy
3810 DO beta = alpha, 3
3811 IF (beta == iz) cycle
3812 ! The Maxwell K**2 identity holds for K=4*pi/G**2.
3813 ! For MT2D use -1/2 rho_aux* rho dK/dstrain instead. The PW
3814 ! integral supplies volume, reciprocal multiplicity and MPI sum.
3815 DO ig = 1, grid%ngpts_cut_local
3816 CALL mt2d_kernel_strain(grid%g(:, ig), iz, poisson_env%green_fft%slab_size, kernel, strain)
3817 weighted_g%array(ig) = rho_g%array(ig)*strain(alpha, beta)
3818 END DO
3819 IF (PRESENT(aux_density)) THEN
3820 h_stress(alpha, beta) = h_stress(alpha, beta) &
3821 - 0.5_dp*pw_integral_ab(rho_aux_g, weighted_g)
3822 ELSE
3823 h_stress(alpha, beta) = h_stress(alpha, beta) &
3824 - 0.5_dp*pw_integral_ab(rho_g, weighted_g)
3825 END IF
3826 h_stress(beta, alpha) = h_stress(alpha, beta)
3827 END DO
3828 END DO
3829 CALL pool%give_back_pw(rho_g)
3830 CALL pool%give_back_pw(weighted_g)
3831 IF (PRESENT(aux_density)) CALL pool%give_back_pw(rho_aux_g)
3832 END SUBROUTINE mt2d_hartree_stress_r3d_rs
3833! **************************************************************************************************
3834!> \brief Contract the MT2D kernel strain derivative against the original reciprocal densities.
3835!> \param poisson_env Poisson environment.
3836!> \param density Original charge density before multiplication by the Coulomb kernel.
3837!> \param ehartree Hartree energy, supplying the existing plane-wave volume contribution.
3838!> \param h_stress Hartree virial in the physical periodic subspace.
3839!> \param aux_density Optional second density for the bilinear Hartree energy.
3840!> \param greenfn Optional custom kernel, whose strain dependence is unavailable.
3841! **************************************************************************************************
3842 SUBROUTINE mt2d_hartree_stress_c1d_gs (poisson_env, density, ehartree, h_stress, aux_density, greenfn)
3843 TYPE(pw_poisson_type), INTENT(IN) :: poisson_env
3844 TYPE(pw_c1d_gs_type), INTENT(IN) :: density
3845 REAL(KIND=dp), INTENT(IN), OPTIONAL :: ehartree
3846 REAL(KIND=dp), INTENT(INOUT), OPTIONAL :: h_stress(3, 3)
3847 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: aux_density
3848 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: greenfn
3849
3850 INTEGER :: alpha, beta, ig, iz
3851 REAL(KIND=dp) :: energy, kernel, strain(3, 3), tolerance
3852 TYPE(pw_c1d_gs_type) :: rho_g, rho_aux_g, weighted_g
3853 TYPE(pw_grid_type), POINTER :: grid
3854 TYPE(pw_pool_type), POINTER :: pool
3855
3856 IF (.NOT. PRESENT(h_stress)) RETURN
3857 IF (poisson_env%used_grid /= use_gs_grid) RETURN
3858 IF (poisson_env%green_fft%method /= mt2d) RETURN
3859 IF (PRESENT(greenfn)) THEN
3860 cpabort("MT2D stress for a custom Green function is not implemented")
3861 END IF
3862 iz = poisson_env%green_fft%special_dimension
3863 cpassert(iz >= 1 .AND. iz <= 3)
3864 ! The existing MT2D kernel uses a Cartesian slab normal. Permit shear
3865 ! within the periodic plane, but not mixing the vacuum axis with it.
3866 tolerance = 64.0_dp*epsilon(1.0_dp)*maxval(abs(poisson_env%cell_hmat))
3867 DO alpha = 1, 3
3868 IF (alpha == iz) cycle
3869 IF (abs(poisson_env%cell_hmat(alpha, iz)) > tolerance .OR. &
3870 abs(poisson_env%cell_hmat(iz, alpha)) > tolerance) THEN
3871 cpabort("MT2D stress requires a Cartesian slab normal")
3872 END IF
3873 END DO
3874 pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
3875 CALL pool%create_pw(rho_g)
3876 CALL pool%create_pw(weighted_g)
3877 CALL pw_transfer(density, rho_g)
3878 IF (PRESENT(aux_density)) THEN
3879 CALL pool%create_pw(rho_aux_g)
3880 CALL pw_transfer(aux_density, rho_aux_g)
3881 END IF
3882 grid => rho_g%pw_grid
3883 IF (PRESENT(ehartree)) THEN
3884 energy = ehartree
3885 ELSE
3886 weighted_g%array = rho_g%array*poisson_env%green_fft%influence_fn%array
3887 IF (PRESENT(aux_density)) THEN
3888 energy = 0.5_dp*pw_integral_ab(rho_aux_g, weighted_g)
3889 ELSE
3890 energy = 0.5_dp*pw_integral_ab(rho_g, weighted_g)
3891 END IF
3892 END IF
3893 h_stress = 0.0_dp
3894 DO alpha = 1, 3
3895 IF (alpha == iz) cycle
3896 h_stress(alpha, alpha) = energy
3897 DO beta = alpha, 3
3898 IF (beta == iz) cycle
3899 ! The Maxwell K**2 identity holds for K=4*pi/G**2.
3900 ! For MT2D use -1/2 rho_aux* rho dK/dstrain instead. The PW
3901 ! integral supplies volume, reciprocal multiplicity and MPI sum.
3902 DO ig = 1, grid%ngpts_cut_local
3903 CALL mt2d_kernel_strain(grid%g(:, ig), iz, poisson_env%green_fft%slab_size, kernel, strain)
3904 weighted_g%array(ig) = rho_g%array(ig)*strain(alpha, beta)
3905 END DO
3906 IF (PRESENT(aux_density)) THEN
3907 h_stress(alpha, beta) = h_stress(alpha, beta) &
3908 - 0.5_dp*pw_integral_ab(rho_aux_g, weighted_g)
3909 ELSE
3910 h_stress(alpha, beta) = h_stress(alpha, beta) &
3911 - 0.5_dp*pw_integral_ab(rho_g, weighted_g)
3912 END IF
3913 h_stress(beta, alpha) = h_stress(alpha, beta)
3914 END DO
3915 END DO
3916 CALL pool%give_back_pw(rho_g)
3917 CALL pool%give_back_pw(weighted_g)
3918 IF (PRESENT(aux_density)) CALL pool%give_back_pw(rho_aux_g)
3919 END SUBROUTINE mt2d_hartree_stress_c1d_gs
3920
3921 SUBROUTINE calc_stress_and_gradient_c1d_gs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree)
3922 TYPE(pw_poisson_type), INTENT(IN) :: poisson_env
3923 TYPE(pw_c1d_gs_type), INTENT(IN) :: rhog
3924 REAL(KIND=dp), INTENT(IN), OPTIONAL :: ehartree
3925 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rhog_aux
3926 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), OPTIONAL :: h_stress
3927 TYPE(pw_c1d_gs_type), DIMENSION(3), INTENT(INOUT), OPTIONAL :: dvhartree
3928
3929 CHARACTER(len=*), PARAMETER :: routinen = 'pw_poisson_set'
3930
3931 REAL(kind=dp) :: ffa
3932 INTEGER :: alpha, beta, n(3), handle, i
3933 LOGICAL :: calculate_stress
3934 TYPE(pw_c1d_gs_type) :: dvg(3), dvg_aux(3)
3935 TYPE(pw_pool_type), POINTER :: pw_pool
3936
3937 CALL timeset(routinen, handle)
3938
3939 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
3940
3941 DO i = 1, 3
3942 CALL pw_pool%create_pw(dvg(i))
3943 n = 0
3944 n(i) = 1
3945 CALL pw_copy(rhog, dvg(i))
3946 CALL pw_derive(dvg(i), n)
3947 IF (PRESENT(rhog_aux)) THEN
3948 CALL pw_pool%create_pw(dvg_aux(i))
3949 CALL pw_copy(rhog_aux, dvg_aux(i))
3950 CALL pw_derive(dvg_aux(i), n)
3951 END IF
3952 END DO
3953 ! save the derivatives
3954 IF (PRESENT(dvhartree)) THEN
3955 DO i = 1, 3
3956 CALL pw_transfer(dvg(i), dvhartree(i))
3957 END DO
3958 END IF
3959 ! Calculate the contribution to the stress tensor this is only the contribution from
3960 ! the Greens FUNCTION and the volume factor of the plane waves
3961 calculate_stress = PRESENT(h_stress)
3962 IF (calculate_stress .AND. poisson_env%used_grid == use_gs_grid) THEN
3963 ! MT2D is contracted against the original density by the caller.
3964 ! Its kernel derivative does not obey the Maxwell K**2 identity.
3965 calculate_stress = poisson_env%green_fft%method /= mt2d
3966 END IF
3967 IF (calculate_stress) THEN
3968 cpassert(PRESENT(ehartree))
3969 ffa = -1.0_dp/fourpi
3970 h_stress = 0.0_dp
3971 DO alpha = 1, 3
3972 h_stress(alpha, alpha) = ehartree
3973 IF (PRESENT(rhog_aux)) THEN
3974 DO beta = alpha, 3
3975 h_stress(alpha, beta) = h_stress(alpha, beta) &
3976 + ffa*pw_integral_ab(dvg_aux(alpha), dvg(beta))
3977 h_stress(beta, alpha) = h_stress(alpha, beta)
3978 END DO
3979 ELSE
3980 DO beta = alpha, 3
3981 h_stress(alpha, beta) = h_stress(alpha, beta) &
3982 + ffa*pw_integral_ab(dvg(alpha), dvg(beta))
3983 h_stress(beta, alpha) = h_stress(alpha, beta)
3984 END DO
3985 END IF
3986 END DO
3987
3988 ! Handle the periodicity cases for the Stress Tensor
3989 SELECT CASE (poisson_env%used_grid)
3990 CASE (use_gs_grid)
3991
3992 ! FFT based Poisson-Solver
3993 SELECT CASE (poisson_env%green_fft%method)
3994 CASE (periodic3d, ps_implicit)
3995 ! Do Nothing
3996 CASE (analytic2d, mt2d)
3997 ! Zero the 1 non-periodic component. Only the periodic-subspace
3998 ! stress components are defined for 2D systems.
3999 alpha = poisson_env%green_fft%special_dimension
4000 h_stress(:, alpha) = 0.0_dp
4001 h_stress(alpha, :) = 0.0_dp
4002 CASE (analytic1d, mt1d)
4003 ! Zero the 2 non-periodic components
4004 DO alpha = 1, 3
4005 DO beta = alpha, 3
4006 IF ((alpha /= poisson_env%green_fft%special_dimension) .OR. &
4007 (beta /= poisson_env%green_fft%special_dimension)) THEN
4008 h_stress(alpha, beta) = 0.0_dp
4009 h_stress(beta, alpha) = 0.0_dp
4010 END IF
4011 END DO
4012 END DO
4013 cpabort("Stress Tensor not tested for 1D systems.")
4014 CASE (analytic0d, mt0d, multipole0d)
4015 ! Zero the full stress tensor
4016 h_stress = 0.0_dp
4017 CASE DEFAULT
4018 CALL cp_abort(__location__, &
4019 "unknown poisson method"// &
4020 cp_to_string(poisson_env%green_fft%method))
4021 END SELECT
4022
4023 CASE (use_rs_grid)
4024
4025 ! Wavelet based Poisson-Solver
4026 SELECT CASE (poisson_env%wavelet%method)
4027 CASE (wavelet3d)
4028 ! Do Nothing
4029 CASE (wavelet2d)
4030 ! Zero the 1 non-periodic component
4031 alpha = poisson_env%wavelet%special_dimension
4032 h_stress(:, alpha) = 0.0_dp
4033 h_stress(alpha, :) = 0.0_dp
4034 cpabort("Stress Tensor not tested for WAVELET 2D.")
4035 CASE (wavelet1d)
4036 ! Zero the 2 non-periodic components
4037 cpabort("WAVELET 1D not implemented!")
4038 CASE (wavelet0d)
4039 ! Zero the full stress tensor
4040 h_stress = 0.0_dp
4041 END SELECT
4042
4043 END SELECT
4044 END IF
4045
4046 DO i = 1, 3
4047 CALL pw_pool%give_back_pw(dvg(i))
4048 IF (PRESENT(rhog_aux)) THEN
4049 CALL pw_pool%give_back_pw(dvg_aux(i))
4050 END IF
4051 END DO
4052
4053 CALL timestop(handle)
4054
4055 END SUBROUTINE calc_stress_and_gradient_c1d_gs
4056 SUBROUTINE calc_stress_and_gradient_r3d_rs (poisson_env, rhog, ehartree, rhog_aux, h_stress, dvhartree)
4057 TYPE(pw_poisson_type), INTENT(IN) :: poisson_env
4058 TYPE(pw_c1d_gs_type), INTENT(IN) :: rhog
4059 REAL(KIND=dp), INTENT(IN), OPTIONAL :: ehartree
4060 TYPE(pw_c1d_gs_type), INTENT(IN), OPTIONAL :: rhog_aux
4061 REAL(kind=dp), DIMENSION(3, 3), INTENT(OUT), OPTIONAL :: h_stress
4062 TYPE(pw_r3d_rs_type), DIMENSION(3), INTENT(INOUT), OPTIONAL :: dvhartree
4063
4064 CHARACTER(len=*), PARAMETER :: routinen = 'pw_poisson_set'
4065
4066 REAL(kind=dp) :: ffa
4067 INTEGER :: alpha, beta, n(3), handle, i
4068 LOGICAL :: calculate_stress
4069 TYPE(pw_c1d_gs_type) :: dvg(3), dvg_aux(3)
4070 TYPE(pw_pool_type), POINTER :: pw_pool
4071
4072 CALL timeset(routinen, handle)
4073
4074 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
4075
4076 DO i = 1, 3
4077 CALL pw_pool%create_pw(dvg(i))
4078 n = 0
4079 n(i) = 1
4080 CALL pw_copy(rhog, dvg(i))
4081 CALL pw_derive(dvg(i), n)
4082 IF (PRESENT(rhog_aux)) THEN
4083 CALL pw_pool%create_pw(dvg_aux(i))
4084 CALL pw_copy(rhog_aux, dvg_aux(i))
4085 CALL pw_derive(dvg_aux(i), n)
4086 END IF
4087 END DO
4088 ! save the derivatives
4089 IF (PRESENT(dvhartree)) THEN
4090 DO i = 1, 3
4091 CALL pw_transfer(dvg(i), dvhartree(i))
4092 END DO
4093 END IF
4094 ! Calculate the contribution to the stress tensor this is only the contribution from
4095 ! the Greens FUNCTION and the volume factor of the plane waves
4096 calculate_stress = PRESENT(h_stress)
4097 IF (calculate_stress .AND. poisson_env%used_grid == use_gs_grid) THEN
4098 ! MT2D is contracted against the original density by the caller.
4099 ! Its kernel derivative does not obey the Maxwell K**2 identity.
4100 calculate_stress = poisson_env%green_fft%method /= mt2d
4101 END IF
4102 IF (calculate_stress) THEN
4103 cpassert(PRESENT(ehartree))
4104 ffa = -1.0_dp/fourpi
4105 h_stress = 0.0_dp
4106 DO alpha = 1, 3
4107 h_stress(alpha, alpha) = ehartree
4108 IF (PRESENT(rhog_aux)) THEN
4109 DO beta = alpha, 3
4110 h_stress(alpha, beta) = h_stress(alpha, beta) &
4111 + ffa*pw_integral_ab(dvg_aux(alpha), dvg(beta))
4112 h_stress(beta, alpha) = h_stress(alpha, beta)
4113 END DO
4114 ELSE
4115 DO beta = alpha, 3
4116 h_stress(alpha, beta) = h_stress(alpha, beta) &
4117 + ffa*pw_integral_ab(dvg(alpha), dvg(beta))
4118 h_stress(beta, alpha) = h_stress(alpha, beta)
4119 END DO
4120 END IF
4121 END DO
4122
4123 ! Handle the periodicity cases for the Stress Tensor
4124 SELECT CASE (poisson_env%used_grid)
4125 CASE (use_gs_grid)
4126
4127 ! FFT based Poisson-Solver
4128 SELECT CASE (poisson_env%green_fft%method)
4129 CASE (periodic3d, ps_implicit)
4130 ! Do Nothing
4131 CASE (analytic2d, mt2d)
4132 ! Zero the 1 non-periodic component. Only the periodic-subspace
4133 ! stress components are defined for 2D systems.
4134 alpha = poisson_env%green_fft%special_dimension
4135 h_stress(:, alpha) = 0.0_dp
4136 h_stress(alpha, :) = 0.0_dp
4137 CASE (analytic1d, mt1d)
4138 ! Zero the 2 non-periodic components
4139 DO alpha = 1, 3
4140 DO beta = alpha, 3
4141 IF ((alpha /= poisson_env%green_fft%special_dimension) .OR. &
4142 (beta /= poisson_env%green_fft%special_dimension)) THEN
4143 h_stress(alpha, beta) = 0.0_dp
4144 h_stress(beta, alpha) = 0.0_dp
4145 END IF
4146 END DO
4147 END DO
4148 cpabort("Stress Tensor not tested for 1D systems.")
4149 CASE (analytic0d, mt0d, multipole0d)
4150 ! Zero the full stress tensor
4151 h_stress = 0.0_dp
4152 CASE DEFAULT
4153 CALL cp_abort(__location__, &
4154 "unknown poisson method"// &
4155 cp_to_string(poisson_env%green_fft%method))
4156 END SELECT
4157
4158 CASE (use_rs_grid)
4159
4160 ! Wavelet based Poisson-Solver
4161 SELECT CASE (poisson_env%wavelet%method)
4162 CASE (wavelet3d)
4163 ! Do Nothing
4164 CASE (wavelet2d)
4165 ! Zero the 1 non-periodic component
4166 alpha = poisson_env%wavelet%special_dimension
4167 h_stress(:, alpha) = 0.0_dp
4168 h_stress(alpha, :) = 0.0_dp
4169 cpabort("Stress Tensor not tested for WAVELET 2D.")
4170 CASE (wavelet1d)
4171 ! Zero the 2 non-periodic components
4172 cpabort("WAVELET 1D not implemented!")
4173 CASE (wavelet0d)
4174 ! Zero the full stress tensor
4175 h_stress = 0.0_dp
4176 END SELECT
4177
4178 END SELECT
4179 END IF
4180
4181 DO i = 1, 3
4182 CALL pw_pool%give_back_pw(dvg(i))
4183 IF (PRESENT(rhog_aux)) THEN
4184 CALL pw_pool%give_back_pw(dvg_aux(i))
4185 END IF
4186 END DO
4187
4188 CALL timestop(handle)
4189
4190 END SUBROUTINE calc_stress_and_gradient_r3d_rs
4191
4192! **************************************************************************************************
4193!> \brief sets cell, grids and parameters used by the poisson solver
4194!> You should call this at least once (and set everything)
4195!> before using the poisson solver.
4196!> Smart, doesn't set the thing twice to the same value
4197!> Keeps track of the need to rebuild the poisson_env
4198!> \param poisson_env ...
4199!> \param cell_hmat ...
4200!> \param parameters ...
4201!> \param pw_pools ...
4202!> \param use_level ...
4203!> \param mt_super_ref_pw_grid ...
4204!> \param dct_pw_grid ...
4205!> \param force_rebuild ...
4206!> \author fawzi
4207!> \note
4208!> Checks everything at the end. This means that after *each* call to
4209!> this method the poisson env must be fully ready, so the first time
4210!> you have to set everything at once. Change this behaviour?
4211! **************************************************************************************************
4212 SUBROUTINE pw_poisson_set(poisson_env, cell_hmat, parameters, pw_pools, use_level, &
4213 mt_super_ref_pw_grid, dct_pw_grid, force_rebuild)
4214
4215 TYPE(pw_poisson_type), INTENT(INOUT) :: poisson_env
4216 REAL(kind=dp), DIMENSION(3, 3), INTENT(IN), &
4217 OPTIONAL :: cell_hmat
4218 TYPE(pw_poisson_parameter_type), INTENT(IN), &
4219 OPTIONAL :: parameters
4220 TYPE(pw_pool_p_type), DIMENSION(:), OPTIONAL, &
4221 POINTER :: pw_pools
4222 INTEGER, INTENT(in), OPTIONAL :: use_level
4223 TYPE(pw_grid_type), OPTIONAL, POINTER :: mt_super_ref_pw_grid, dct_pw_grid
4224 LOGICAL, INTENT(in), OPTIONAL :: force_rebuild
4225
4226 CHARACTER(len=*), PARAMETER :: routinen = 'pw_poisson_set'
4227
4228 INTEGER :: handle, i
4229 LOGICAL :: same
4230 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: tmp_pools
4231
4232 CALL timeset(routinen, handle)
4233
4234 IF (PRESENT(parameters)) poisson_env%parameters = parameters
4235
4236 IF (PRESENT(cell_hmat)) THEN
4237 IF (any(poisson_env%cell_hmat /= cell_hmat)) THEN
4238 CALL pw_poisson_cleanup(poisson_env)
4239 END IF
4240 poisson_env%cell_hmat(:, :) = cell_hmat(:, :)
4241 poisson_env%rebuild = .true.
4242 END IF
4243
4244 IF (PRESENT(pw_pools)) THEN
4245 cpassert(ASSOCIATED(pw_pools))
4246 same = .false.
4247 IF (ASSOCIATED(poisson_env%pw_pools)) THEN
4248 same = SIZE(poisson_env%pw_pools) == SIZE(pw_pools)
4249 IF (same) THEN
4250 DO i = 1, SIZE(pw_pools)
4251 IF (.NOT. ASSOCIATED(poisson_env%pw_pools(i)%pool, &
4252 pw_pools(i)%pool)) same = .false.
4253 END DO
4254 END IF
4255 END IF
4256 IF (.NOT. same) THEN
4257 poisson_env%rebuild = .true.
4258 CALL pw_pools_copy(pw_pools, tmp_pools)
4259 CALL pw_pools_dealloc(poisson_env%pw_pools)
4260 poisson_env%pw_pools => tmp_pools
4261 END IF
4262 END IF
4263
4264 IF (PRESENT(use_level)) poisson_env%pw_level = use_level
4265
4266 IF (PRESENT(dct_pw_grid)) THEN
4267 IF (ASSOCIATED(dct_pw_grid)) THEN
4268 CALL pw_grid_retain(dct_pw_grid)
4269 END IF
4270 CALL pw_grid_release(poisson_env%dct_pw_grid)
4271 poisson_env%dct_pw_grid => dct_pw_grid
4272 END IF
4273
4274 IF (PRESENT(mt_super_ref_pw_grid)) THEN
4275 IF (ASSOCIATED(mt_super_ref_pw_grid)) THEN
4276 CALL pw_grid_retain(mt_super_ref_pw_grid)
4277 END IF
4278 CALL pw_grid_release(poisson_env%mt_super_ref_pw_grid)
4279 poisson_env%mt_super_ref_pw_grid => mt_super_ref_pw_grid
4280 END IF
4281
4282 IF (PRESENT(force_rebuild)) THEN
4283 IF (force_rebuild) poisson_env%rebuild = .true.
4284 END IF
4285
4286 CALL pw_poisson_check(poisson_env)
4287
4288 CALL timestop(handle)
4289
4290 END SUBROUTINE pw_poisson_set
4291
4292! **************************************************************************************************
4293!> \brief computes the convolution f * u using reciprocal-space multiplication
4294!> \par
4295!> Given two real-space functions f and u, this routine evaluates their
4296!> convolution by transforming both to G space, multiplying their Fourier
4297!> components, and transforming the product back to real space.
4298!> \param poisson_env poisson environment
4299!> \param func input function f in real space
4300!> \param convolution convolution result (f * u) in real space
4301!> \param u input function/kernel u in real space
4302!> \author Ziwei Chai
4303!> \date 12.03.2026
4304! **************************************************************************************************
4305 SUBROUTINE pw_func_u_convolution(poisson_env, func, convolution, u)
4306
4307 TYPE(pw_poisson_type), POINTER :: poisson_env
4308 TYPE(pw_r3d_rs_type), INTENT(IN) :: func, u
4309 TYPE(pw_r3d_rs_type), INTENT(INOUT), OPTIONAL :: convolution
4310 CHARACTER(len=*), PARAMETER :: routinen = 'pw_func_u_convolution'
4311 INTEGER :: handle
4312 TYPE(pw_grid_type), POINTER :: pw_grid
4313 TYPE(pw_pool_type), POINTER :: pw_pool
4314 TYPE(pw_c1d_gs_type) :: funcg, ug
4315
4316 CALL timeset(routinen, handle)
4317
4318 cpassert(ASSOCIATED(poisson_env))
4319 CALL pw_poisson_rebuild(poisson_env, func)
4320
4321 ! point pw
4322 pw_pool => poisson_env%pw_pools(poisson_env%pw_level)%pool
4323 pw_grid => pw_pool%pw_grid
4324 ! func and u in G space
4325 CALL pw_pool%create_pw(funcg)
4326 CALL pw_pool%create_pw(ug)
4327
4328 CALL pw_transfer(func, funcg)
4329 CALL pw_transfer(u, ug)
4330
4331 funcg%array(:) = funcg%array(:)*ug%array(:)
4332
4333 CALL pw_transfer(funcg, convolution)
4334
4335 CALL pw_pool%give_back_pw(funcg)
4336 CALL pw_pool%give_back_pw(ug)
4337
4338 CALL timestop(handle)
4339
4340 END SUBROUTINE pw_func_u_convolution
4341
4342END 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:146
pw_methods::pw_integral_ab
Definition pw_methods.F:222
pw_methods::pw_multiply_with
Definition pw_methods.F:203
pw_methods::pw_transfer
Definition pw_methods.F:304
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::mt2d_kernel_strain
subroutine, public mt2d_kernel_strain(g, special_dimension, slab_size, kernel, strain)
MT2D Coulomb kernel and its affine strain derivative in the periodic plane.
Definition mt_util.F:49
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:765
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:327
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:502
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:58
ps_wavelet_methods::ps_wavelet_solve
subroutine, public ps_wavelet_solve(wavelet, pw_grid)
...
Definition ps_wavelet_methods.F:862
ps_wavelet_methods::z_slices_to_cp2k_distribution
subroutine, public z_slices_to_cp2k_distribution(density, wavelet, pw_grid)
...
Definition ps_wavelet_methods.F:323
ps_wavelet_methods::cp2k_distribution_to_z_slices
subroutine, public cp2k_distribution_to_z_slices(density, wavelet, pw_grid)
...
Definition ps_wavelet_methods.F:160
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:148
pw_grids::pw_grid_release
subroutine, public pw_grid_release(pw_grid)
releases the given pw grid
Definition pw_grids.F:2201
pw_grids::pw_grid_retain
subroutine, public pw_grid_retain(pw_grid)
retains the given pw grid
Definition pw_grids.F:2185
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:10149
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:4214
pw_poisson_methods::pw_func_u_convolution
subroutine, public pw_func_u_convolution(poisson_env, func, convolution, u)
computes the convolution f * u using reciprocal-space multiplication
Definition pw_poisson_methods.F:4306
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:67
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:183
pw_poisson_types::pw_poisson_periodic
integer, parameter, public pw_poisson_periodic
Definition pw_poisson_types.F:67
pw_poisson_types::pw_green_release
subroutine, public pw_green_release(gftype, pw_pool)
destroys the type (deallocates data)
Definition pw_poisson_types.F:421
pw_poisson_types::pw_poisson_none
integer, parameter, public pw_poisson_none
Definition pw_poisson_types.F:67
pw_poisson_types::pw_poisson_mt
integer, parameter, public pw_poisson_mt
Definition pw_poisson_types.F:67
pw_poisson_types::analytic2d
integer, parameter, public analytic2d
Definition pw_poisson_types.F:81
pw_poisson_types::analytic1d
integer, parameter, public analytic1d
Definition pw_poisson_types.F:81
pw_poisson_types::periodic3d
integer, parameter, public periodic3d
Definition pw_poisson_types.F:81
pw_poisson_types::ps_implicit
integer, parameter, public ps_implicit
Definition pw_poisson_types.F:81
pw_poisson_types::analytic0d
integer, parameter, public analytic0d
Definition pw_poisson_types.F:81
pw_poisson_types::multipole0d
integer, parameter, public multipole0d
Definition pw_poisson_types.F:81
pw_poisson_types::pw_poisson_implicit
integer, parameter, public pw_poisson_implicit
Definition pw_poisson_types.F:67
pw_poisson_types::pw_poisson_analytic
integer, parameter, public pw_poisson_analytic
Definition pw_poisson_types.F:67
pw_poisson_types::do_ewald_spme
integer, parameter, public do_ewald_spme
Definition pw_poisson_types.F:76
pw_poisson_types::pw_poisson_multipole
integer, parameter, public pw_poisson_multipole
Definition pw_poisson_types.F:67
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:1268
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:1247
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:53
pw_poisson_types::greens_fn_type
contains all the informations needed by the fft based poisson solvers
Definition pw_poisson_types.F:146
pw_poisson_types::pw_poisson_parameter_type
parameters for the poisson solver independet of input_section
Definition pw_poisson_types.F:97
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:123
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