Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief contains information regarding the decoupling/recoupling method of Bloechl
10 : !> \author Teodoro Laino
11 : ! **************************************************************************************************
12 : MODULE cp_ddapc_types
13 : USE cell_methods, ONLY: read_cell
14 : USE cell_types, ONLY: cell_release,&
15 : cell_type
16 : USE cp_ddapc_methods, ONLY: ddapc_eval_AmI,&
17 : ddapc_eval_gfunc,&
18 : ewald_ddapc_pot,&
19 : solvation_ddapc_pot
20 : USE cp_log_handling, ONLY: cp_get_default_logger,&
21 : cp_logger_get_default_io_unit,&
22 : cp_logger_type
23 : USE cp_output_handling, ONLY: cp_printkey_is_on
24 : USE ewald_spline_util, ONLY: Setup_Ewald_Spline
25 : USE input_section_types, ONLY: section_vals_get,&
26 : section_vals_get_subs_vals,&
27 : section_vals_type,&
28 : section_vals_val_get
29 : USE kinds, ONLY: dp
30 : USE mathconstants, ONLY: pi
31 : USE message_passing, ONLY: mp_para_env_type
32 : USE particle_types, ONLY: particle_type
33 : USE pw_grid_types, ONLY: pw_grid_type
34 : USE pw_grids, ONLY: pw_grid_release
35 : USE pw_poisson_types, ONLY: pw_poisson_multipole
36 : USE pw_pool_types, ONLY: pw_pool_release,&
37 : pw_pool_type
38 : USE pw_types, ONLY: pw_c1d_gs_type,&
39 : pw_r3d_rs_type
40 : #include "./base/base_uses.f90"
41 :
42 : IMPLICIT NONE
43 : PRIVATE
44 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
45 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_ddapc_types'
46 :
47 : PUBLIC :: cp_ddapc_type, cp_ddapc_create, cp_ddapc_release
48 : PUBLIC :: cp_ddapc_ewald_type, cp_ddapc_ewald_create, cp_ddapc_ewald_release
49 :
50 : ! **************************************************************************************************
51 : !> \author Teodoro Laino
52 : ! **************************************************************************************************
53 : TYPE cp_ddapc_type
54 : REAL(KIND=dp) :: c0 = 0.0_dp
55 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: AmI => NULL()
56 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: Md => NULL() ! decoupling
57 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: Mr => NULL() ! recoupling
58 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: Mt => NULL() ! decoupling+recoupling
59 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: Ms => NULL() ! solvation
60 : REAL(KIND=dp), POINTER, DIMENSION(:, :) :: gfunc => NULL()
61 : REAL(KIND=dp), POINTER, DIMENSION(:) :: w => NULL()
62 : END TYPE cp_ddapc_type
63 :
64 : ! **************************************************************************************************
65 : TYPE cp_ddapc_ewald_type
66 : LOGICAL :: do_decoupling = .FALSE.
67 : LOGICAL :: do_qmmm_periodic_decpl = .FALSE.
68 : LOGICAL :: do_solvation = .FALSE.
69 : LOGICAL :: do_property = .FALSE.
70 : LOGICAL :: do_restraint = .FALSE.
71 : TYPE(section_vals_type), POINTER :: ewald_section => NULL()
72 : TYPE(pw_pool_type), POINTER :: pw_pool_qm => NULL(), pw_pool_mm => NULL()
73 : TYPE(pw_grid_type), POINTER :: pw_grid_qm => NULL(), pw_grid_mm => NULL()
74 : TYPE(pw_r3d_rs_type), POINTER :: coeff_qm => NULL(), coeff_mm => NULL()
75 : END TYPE cp_ddapc_ewald_type
76 :
77 : CONTAINS
78 :
79 : ! **************************************************************************************************
80 : !> \brief ...
81 : !> \param cp_para_env ...
82 : !> \param cp_ddapc_env ...
83 : !> \param cp_ddapc_ewald ...
84 : !> \param particle_set ...
85 : !> \param radii ...
86 : !> \param cell ...
87 : !> \param super_cell ...
88 : !> \param rho_tot_g ...
89 : !> \param gcut ...
90 : !> \param iw2 ...
91 : !> \param Vol ...
92 : !> \param force_env_section ...
93 : !> \author Tedoro Laino
94 : !> \note NB receive cp_para_env to pass down to parallelized ewald_ddapc_pot()
95 : ! **************************************************************************************************
96 246 : SUBROUTINE cp_ddapc_create(cp_para_env, cp_ddapc_env, cp_ddapc_ewald, &
97 : particle_set, radii, cell, super_cell, rho_tot_g, gcut, iw2, Vol, &
98 : force_env_section)
99 : TYPE(mp_para_env_type), POINTER :: cp_para_env
100 : TYPE(cp_ddapc_type), INTENT(OUT) :: cp_ddapc_env
101 : TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald
102 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
103 : REAL(kind=dp), DIMENSION(:), POINTER :: radii
104 : TYPE(cell_type), POINTER :: cell, super_cell
105 : TYPE(pw_c1d_gs_type), INTENT(IN) :: rho_tot_g
106 : REAL(KIND=dp), INTENT(IN) :: gcut
107 : INTEGER, INTENT(IN) :: iw2
108 : REAL(KIND=dp), INTENT(IN) :: Vol
109 : TYPE(section_vals_type), POINTER :: force_env_section
110 :
111 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_ddapc_create'
112 :
113 : INTEGER :: handle
114 : TYPE(section_vals_type), POINTER :: param_section, solvation_section
115 :
116 246 : CALL timeset(routineN, handle)
117 : NULLIFY (cp_ddapc_env%AmI, &
118 246 : cp_ddapc_env%Md, &
119 246 : cp_ddapc_env%Mt, &
120 246 : cp_ddapc_env%Mr, &
121 246 : cp_ddapc_env%Ms, &
122 246 : cp_ddapc_env%gfunc, &
123 246 : cp_ddapc_env%w)
124 : ! Evaluates gfunc and AmI
125 246 : CALL ddapc_eval_gfunc(cp_ddapc_env%gfunc, cp_ddapc_env%w, gcut, rho_tot_g, radii)
126 : CALL ddapc_eval_AmI(cp_ddapc_env%AmI, &
127 : cp_ddapc_env%c0, &
128 : cp_ddapc_env%gfunc, &
129 : cp_ddapc_env%w, &
130 : particle_set, &
131 : gcut, &
132 : rho_tot_g, &
133 : radii, &
134 : iw2, &
135 246 : Vol)
136 246 : IF (cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
137 : cp_ddapc_ewald%do_decoupling) THEN
138 : !
139 : ! Evaluate the matrix for the Classical contribution to the coupling/decoupling scheme
140 : !
141 112 : param_section => cp_ddapc_ewald%ewald_section
142 : !NB parallelized ewald_ddapc_pot() needs cp_para_env
143 : CALL ewald_ddapc_pot(cp_para_env, cp_ddapc_ewald%coeff_qm, &
144 : 1.0_dp, &
145 : cell, &
146 : param_section, &
147 : particle_set, &
148 : cp_ddapc_env%Md, &
149 112 : radii)
150 112 : IF (cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. cp_ddapc_ewald%do_decoupling) THEN
151 448 : ALLOCATE (cp_ddapc_env%Mt(SIZE(cp_ddapc_env%Md, 1), SIZE(cp_ddapc_env%Md, 2)))
152 112 : IF (cp_ddapc_ewald%do_decoupling) THEN
153 : ! Just decoupling
154 4814 : cp_ddapc_env%Mt = cp_ddapc_env%Md
155 : ELSE
156 : ! QMMM periodic calculation
157 : !NB parallelized ewald_ddapc_pot() needs cp_para_env
158 : CALL ewald_ddapc_pot(cp_para_env, cp_ddapc_ewald%coeff_mm, -1.0_dp, super_cell, param_section, &
159 62 : particle_set, cp_ddapc_env%Mr, radii)
160 41762 : cp_ddapc_env%Mt = cp_ddapc_env%Md + cp_ddapc_env%Mr
161 : END IF
162 : END IF
163 : END IF
164 246 : IF (cp_ddapc_ewald%do_solvation) THEN
165 : ! Spherical Solvation model
166 26 : solvation_section => section_vals_get_subs_vals(force_env_section, "DFT%SCRF")
167 : CALL solvation_ddapc_pot(solvation_section, &
168 26 : particle_set, cp_ddapc_env%Ms, radii)
169 : END IF
170 246 : CALL timestop(handle)
171 246 : END SUBROUTINE cp_ddapc_create
172 :
173 : ! **************************************************************************************************
174 : !> \brief ...
175 : !> \param cp_ddapc_env ...
176 : !> \par History
177 : !> none
178 : !> \author Teodoro Laino - [tlaino]
179 : ! **************************************************************************************************
180 246 : SUBROUTINE cp_ddapc_release(cp_ddapc_env)
181 : TYPE(cp_ddapc_type), INTENT(INOUT) :: cp_ddapc_env
182 :
183 246 : IF (ASSOCIATED(cp_ddapc_env%AmI)) THEN
184 246 : DEALLOCATE (cp_ddapc_env%AmI)
185 : END IF
186 246 : IF (ASSOCIATED(cp_ddapc_env%Mt)) THEN
187 112 : DEALLOCATE (cp_ddapc_env%Mt)
188 : END IF
189 246 : IF (ASSOCIATED(cp_ddapc_env%Md)) THEN
190 112 : DEALLOCATE (cp_ddapc_env%Md)
191 : END IF
192 246 : IF (ASSOCIATED(cp_ddapc_env%Mr)) THEN
193 62 : DEALLOCATE (cp_ddapc_env%Mr)
194 : END IF
195 246 : IF (ASSOCIATED(cp_ddapc_env%Ms)) THEN
196 26 : DEALLOCATE (cp_ddapc_env%Ms)
197 : END IF
198 246 : IF (ASSOCIATED(cp_ddapc_env%gfunc)) THEN
199 246 : DEALLOCATE (cp_ddapc_env%gfunc)
200 : END IF
201 246 : IF (ASSOCIATED(cp_ddapc_env%w)) THEN
202 246 : DEALLOCATE (cp_ddapc_env%w)
203 : END IF
204 :
205 246 : END SUBROUTINE cp_ddapc_release
206 :
207 : ! **************************************************************************************************
208 : !> \brief ...
209 : !> \param cp_ddapc_ewald ...
210 : !> \param qmmm_decoupl ...
211 : !> \param qm_cell ...
212 : !> \param force_env_section ...
213 : !> \param subsys_section ...
214 : !> \param para_env ...
215 : !> \par History
216 : !> none
217 : !> \author Teodoro Laino - [tlaino]
218 : ! **************************************************************************************************
219 33430 : SUBROUTINE cp_ddapc_ewald_create(cp_ddapc_ewald, qmmm_decoupl, qm_cell, &
220 : force_env_section, subsys_section, para_env)
221 : TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald
222 : LOGICAL, INTENT(IN) :: qmmm_decoupl
223 : TYPE(cell_type), POINTER :: qm_cell
224 : TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
225 : TYPE(mp_para_env_type), POINTER :: para_env
226 :
227 : INTEGER :: my_val, npts(3), output_unit
228 6686 : INTEGER, DIMENSION(:), POINTER :: ngrids
229 : LOGICAL :: analyt, decoupling, &
230 : do_qmmm_periodic_decpl, do_restraint, &
231 : do_restraintB, do_solvation
232 : REAL(KIND=dp) :: hmat(3, 3)
233 6686 : REAL(KIND=dp), DIMENSION(:), POINTER :: gx, gy, gz, LG
234 : TYPE(cell_type), POINTER :: dummy_cell, mm_cell
235 : TYPE(cp_logger_type), POINTER :: logger
236 : TYPE(section_vals_type), POINTER :: cell_section, grid_print_section, multipole_section, &
237 : poisson_section, printC_section, qmmm_per_section, restraint_section, restraint_sectionB, &
238 : solvation_section
239 :
240 13372 : logger => cp_get_default_logger()
241 6686 : output_unit = cp_logger_get_default_io_unit(logger)
242 6686 : CPASSERT(.NOT. ASSOCIATED(cp_ddapc_ewald))
243 6686 : ALLOCATE (cp_ddapc_ewald)
244 : NULLIFY (cp_ddapc_ewald%pw_grid_mm, &
245 : cp_ddapc_ewald%pw_grid_qm, &
246 : cp_ddapc_ewald%ewald_section, &
247 : cp_ddapc_ewald%pw_pool_mm, &
248 : cp_ddapc_ewald%pw_pool_qm, &
249 : cp_ddapc_ewald%coeff_mm, &
250 : cp_ddapc_ewald%coeff_qm)
251 6686 : NULLIFY (multipole_section)
252 :
253 6686 : poisson_section => section_vals_get_subs_vals(force_env_section, "DFT%POISSON")
254 6686 : solvation_section => section_vals_get_subs_vals(force_env_section, "DFT%SCRF")
255 6686 : qmmm_per_section => section_vals_get_subs_vals(force_env_section, "QMMM%PERIODIC")
256 6686 : printC_section => section_vals_get_subs_vals(force_env_section, "PROPERTIES%FIT_CHARGE")
257 6686 : restraint_section => section_vals_get_subs_vals(force_env_section, "DFT%QS%DDAPC_RESTRAINT")
258 : restraint_sectionB => section_vals_get_subs_vals(force_env_section, &
259 6686 : "PROPERTIES%ET_COUPLING%DDAPC_RESTRAINT_A")
260 6686 : CALL section_vals_get(solvation_section, explicit=do_solvation)
261 6686 : CALL section_vals_get(poisson_section, explicit=decoupling)
262 6686 : CALL section_vals_get(restraint_section, explicit=do_restraint)
263 6686 : CALL section_vals_get(restraint_sectionB, explicit=do_restraintB)
264 6686 : do_qmmm_periodic_decpl = qmmm_decoupl
265 6686 : cp_ddapc_ewald%do_solvation = do_solvation
266 6686 : cp_ddapc_ewald%do_qmmm_periodic_decpl = do_qmmm_periodic_decpl
267 6686 : cp_ddapc_ewald%do_property = cp_printkey_is_on(logger%iter_info, printC_section)
268 6686 : cp_ddapc_ewald%do_restraint = do_restraint .OR. do_restraintB
269 : ! Determining the tasks and further check
270 6686 : IF (do_qmmm_periodic_decpl .AND. decoupling) THEN
271 : ! Check than an additional POISSON section has not been defined. In case write a warning
272 0 : IF (output_unit > 0) &
273 : WRITE (output_unit, '(T2,"WARNING",A)') &
274 0 : "A calculation with the QMMM periodic model has been requested.", &
275 0 : "The explicit POISSON section in DFT section will be IGNORED.", &
276 0 : "QM Electrostatic controlled only by the PERIODIC section in QMMM section"
277 0 : decoupling = .FALSE.
278 : END IF
279 6686 : IF (decoupling) THEN
280 : ! Simple decoupling technique
281 2024 : CALL section_vals_val_get(poisson_section, "POISSON_SOLVER", i_val=my_val)
282 18 : SELECT CASE (my_val)
283 : CASE (pw_poisson_multipole)
284 18 : multipole_section => section_vals_get_subs_vals(poisson_section, "MULTIPOLE")
285 : CASE DEFAULT
286 2024 : decoupling = .FALSE.
287 : END SELECT
288 : END IF
289 6686 : cp_ddapc_ewald%do_decoupling = decoupling
290 6686 : IF (cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
291 : ! QMMM periodic
292 38 : multipole_section => section_vals_get_subs_vals(qmmm_per_section, "MULTIPOLE")
293 : END IF
294 6686 : cp_ddapc_ewald%ewald_section => multipole_section
295 6686 : IF (cp_ddapc_ewald%do_decoupling .OR. cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
296 : ! Do we do the calculation analytically or interpolating the g-space factor?
297 56 : CALL section_vals_val_get(multipole_section, "ANALYTICAL_GTERM", l_val=analyt)
298 56 : IF (.NOT. analyt) THEN
299 20 : CALL section_vals_val_get(multipole_section, "ngrids", i_vals=ngrids)
300 80 : npts = ngrids
301 :
302 20 : NULLIFY (LG, gx, gy, gz)
303 260 : hmat = qm_cell%hmat
304 20 : CALL eval_lg(multipole_section, hmat, qm_cell%deth, LG, gx, gy, gz)
305 20 : grid_print_section => section_vals_get_subs_vals(force_env_section, "PRINT%GRID_INFORMATION")
306 : CALL Setup_Ewald_Spline(pw_grid=cp_ddapc_ewald%pw_grid_qm, pw_pool=cp_ddapc_ewald%pw_pool_qm, &
307 : coeff=cp_ddapc_ewald%coeff_qm, LG=LG, gx=gx, gy=gy, gz=gz, hmat=hmat, npts=npts, &
308 : param_section=multipole_section, tag="ddapc", &
309 20 : print_section=grid_print_section)
310 20 : DEALLOCATE (LG)
311 20 : DEALLOCATE (gx)
312 20 : DEALLOCATE (gy)
313 20 : DEALLOCATE (gz)
314 20 : IF (cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
315 16 : NULLIFY (mm_cell, dummy_cell)
316 16 : cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
317 16 : CALL read_cell(mm_cell, dummy_cell, cell_section=cell_section, para_env=para_env)
318 208 : hmat = mm_cell%hmat
319 16 : CALL eval_lg(multipole_section, hmat, mm_cell%deth, LG, gx, gy, gz)
320 16 : grid_print_section => section_vals_get_subs_vals(force_env_section, "PRINT%GRID_INFORMATION")
321 : CALL Setup_Ewald_Spline(pw_grid=cp_ddapc_ewald%pw_grid_mm, pw_pool=cp_ddapc_ewald%pw_pool_mm, &
322 : coeff=cp_ddapc_ewald%coeff_mm, LG=LG, gx=gx, gy=gy, gz=gz, hmat=hmat, npts=npts, &
323 : param_section=multipole_section, tag="ddapc", &
324 16 : print_section=grid_print_section)
325 16 : DEALLOCATE (LG)
326 16 : DEALLOCATE (gx)
327 16 : DEALLOCATE (gy)
328 16 : DEALLOCATE (gz)
329 16 : CALL cell_release(dummy_cell)
330 16 : CALL cell_release(mm_cell)
331 : END IF
332 : END IF
333 : END IF
334 6686 : END SUBROUTINE cp_ddapc_ewald_create
335 :
336 : ! **************************************************************************************************
337 : !> \brief ...
338 : !> \param multipole_section ...
339 : !> \param hmat ...
340 : !> \param deth ...
341 : !> \param LG ...
342 : !> \param gx ...
343 : !> \param gy ...
344 : !> \param gz ...
345 : !> \par History
346 : !> none
347 : !> \author Teodoro Laino - [tlaino]
348 : ! **************************************************************************************************
349 36 : SUBROUTINE eval_lg(multipole_section, hmat, deth, LG, gx, gy, gz)
350 : TYPE(section_vals_type), POINTER :: multipole_section
351 : REAL(KIND=dp), INTENT(IN) :: hmat(3, 3), deth
352 : REAL(KIND=dp), DIMENSION(:), POINTER :: LG, gx, gy, gz
353 :
354 : INTEGER :: i, k1, k2, k3, n_rep, ndim, nmax1, &
355 : nmax2, nmax3
356 : REAL(KIND=dp) :: alpha, eps, fac, fs, fvec(3), galpha, &
357 : gsq, gsqi, rcut, tol, tol1
358 :
359 36 : rcut = MIN(hmat(1, 1), hmat(2, 2), hmat(3, 3))/2.0_dp
360 36 : CALL section_vals_val_get(multipole_section, "RCUT", n_rep_val=n_rep)
361 36 : IF (n_rep == 1) CALL section_vals_val_get(multipole_section, "RCUT", r_val=rcut)
362 36 : CALL section_vals_val_get(multipole_section, "EWALD_PRECISION", r_val=eps)
363 36 : eps = MIN(ABS(eps), 0.5_dp)
364 36 : tol = SQRT(ABS(LOG(eps*rcut)))
365 36 : alpha = SQRT(ABS(LOG(eps*rcut*tol)))/rcut
366 36 : galpha = 1.0_dp/(4.0_dp*alpha*alpha)
367 36 : tol1 = SQRT(-LOG(eps*rcut*(2.0_dp*tol*alpha)**2))
368 36 : nmax1 = NINT(0.25_dp + hmat(1, 1)*alpha*tol1/pi)
369 36 : nmax2 = NINT(0.25_dp + hmat(2, 2)*alpha*tol1/pi)
370 36 : nmax3 = NINT(0.25_dp + hmat(3, 3)*alpha*tol1/pi)
371 36 : fac = 1.e0_dp/deth
372 144 : fvec = 2.0_dp*pi/(/hmat(1, 1), hmat(2, 2), hmat(3, 3)/)
373 36 : ndim = (nmax1 + 1)*(2*nmax2 + 1)*(2*nmax3 + 1) - 1
374 108 : ALLOCATE (LG(ndim))
375 72 : ALLOCATE (gx(ndim))
376 72 : ALLOCATE (gy(ndim))
377 72 : ALLOCATE (gz(ndim))
378 :
379 36 : i = 0
380 198 : DO k1 = 0, nmax1
381 1976 : DO k2 = -nmax2, nmax2
382 26494 : DO k3 = -nmax3, nmax3
383 24554 : IF (k1 == 0 .AND. k2 == 0 .AND. k3 == 0) CYCLE
384 24518 : i = i + 1
385 24518 : fs = 2.0_dp; IF (k1 == 0) fs = 1.0_dp
386 24518 : gx(i) = fvec(1)*REAL(k1, KIND=dp)
387 24518 : gy(i) = fvec(2)*REAL(k2, KIND=dp)
388 24518 : gz(i) = fvec(3)*REAL(k3, KIND=dp)
389 24518 : gsq = gx(i)*gx(i) + gy(i)*gy(i) + gz(i)*gz(i)
390 24518 : gsqi = fs/gsq
391 26332 : LG(i) = fac*gsqi*EXP(-galpha*gsq)
392 : END DO
393 : END DO
394 : END DO
395 :
396 72 : END SUBROUTINE eval_lg
397 :
398 : ! **************************************************************************************************
399 : !> \brief ...
400 : !> \param cp_ddapc_ewald ...
401 : !> \par History
402 : !> none
403 : !> \author Teodoro Laino - [tlaino]
404 : ! **************************************************************************************************
405 6695 : SUBROUTINE cp_ddapc_ewald_release(cp_ddapc_ewald)
406 : TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald
407 :
408 6695 : IF (ASSOCIATED(cp_ddapc_ewald)) THEN
409 6686 : IF (ASSOCIATED(cp_ddapc_ewald%coeff_qm)) THEN
410 20 : CALL cp_ddapc_ewald%pw_pool_qm%give_back_pw(cp_ddapc_ewald%coeff_qm)
411 20 : DEALLOCATE (cp_ddapc_ewald%coeff_qm)
412 : END IF
413 6686 : IF (ASSOCIATED(cp_ddapc_ewald%coeff_mm)) THEN
414 16 : CALL cp_ddapc_ewald%pw_pool_mm%give_back_pw(cp_ddapc_ewald%coeff_mm)
415 16 : DEALLOCATE (cp_ddapc_ewald%coeff_mm)
416 : END IF
417 6686 : IF (ASSOCIATED(cp_ddapc_ewald%pw_pool_qm)) THEN
418 20 : CALL pw_pool_release(cp_ddapc_ewald%pw_pool_qm)
419 20 : CPASSERT(.NOT. ASSOCIATED(cp_ddapc_ewald%pw_pool_qm))
420 : END IF
421 6686 : IF (ASSOCIATED(cp_ddapc_ewald%pw_pool_mm)) THEN
422 16 : CALL pw_pool_release(cp_ddapc_ewald%pw_pool_mm)
423 16 : CPASSERT(.NOT. ASSOCIATED(cp_ddapc_ewald%pw_pool_mm))
424 : END IF
425 6686 : IF (ASSOCIATED(cp_ddapc_ewald%pw_grid_qm)) THEN
426 20 : CALL pw_grid_release(cp_ddapc_ewald%pw_grid_qm)
427 20 : CPASSERT(.NOT. ASSOCIATED(cp_ddapc_ewald%pw_grid_qm))
428 : END IF
429 6686 : IF (ASSOCIATED(cp_ddapc_ewald%pw_grid_mm)) THEN
430 16 : CALL pw_grid_release(cp_ddapc_ewald%pw_grid_mm)
431 16 : CPASSERT(.NOT. ASSOCIATED(cp_ddapc_ewald%pw_grid_mm))
432 : END IF
433 6686 : DEALLOCATE (cp_ddapc_ewald)
434 : END IF
435 :
436 6695 : END SUBROUTINE cp_ddapc_ewald_release
437 :
438 0 : END MODULE cp_ddapc_types
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