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cp_ddapc_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief contains information regarding the decoupling/recoupling method of Bloechl
10!> \author Teodoro Laino
11! **************************************************************************************************
12MODULE 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
77CONTAINS
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 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 CALL timeset(routinen, handle)
117 NULLIFY (cp_ddapc_env%AmI, &
118 cp_ddapc_env%Md, &
119 cp_ddapc_env%Mt, &
120 cp_ddapc_env%Mr, &
121 cp_ddapc_env%Ms, &
122 cp_ddapc_env%gfunc, &
123 cp_ddapc_env%w)
124 ! Evaluates gfunc and AmI
125 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 vol)
136 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 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 radii)
150 IF (cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. cp_ddapc_ewald%do_decoupling) THEN
151 ALLOCATE (cp_ddapc_env%Mt(SIZE(cp_ddapc_env%Md, 1), SIZE(cp_ddapc_env%Md, 2)))
152 IF (cp_ddapc_ewald%do_decoupling) THEN
153 ! Just decoupling
154 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 particle_set, cp_ddapc_env%Mr, radii)
160 cp_ddapc_env%Mt = cp_ddapc_env%Md + cp_ddapc_env%Mr
161 END IF
162 END IF
163 END IF
164 IF (cp_ddapc_ewald%do_solvation) THEN
165 ! Spherical Solvation model
166 solvation_section => section_vals_get_subs_vals(force_env_section, "DFT%SCRF")
167 CALL solvation_ddapc_pot(solvation_section, &
168 particle_set, cp_ddapc_env%Ms, radii)
169 END IF
170 CALL timestop(handle)
171 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 SUBROUTINE cp_ddapc_release(cp_ddapc_env)
181 TYPE(cp_ddapc_type), INTENT(INOUT) :: cp_ddapc_env
182
183 IF (ASSOCIATED(cp_ddapc_env%AmI)) THEN
184 DEALLOCATE (cp_ddapc_env%AmI)
185 END IF
186 IF (ASSOCIATED(cp_ddapc_env%Mt)) THEN
187 DEALLOCATE (cp_ddapc_env%Mt)
188 END IF
189 IF (ASSOCIATED(cp_ddapc_env%Md)) THEN
190 DEALLOCATE (cp_ddapc_env%Md)
191 END IF
192 IF (ASSOCIATED(cp_ddapc_env%Mr)) THEN
193 DEALLOCATE (cp_ddapc_env%Mr)
194 END IF
195 IF (ASSOCIATED(cp_ddapc_env%Ms)) THEN
196 DEALLOCATE (cp_ddapc_env%Ms)
197 END IF
198 IF (ASSOCIATED(cp_ddapc_env%gfunc)) THEN
199 DEALLOCATE (cp_ddapc_env%gfunc)
200 END IF
201 IF (ASSOCIATED(cp_ddapc_env%w)) THEN
202 DEALLOCATE (cp_ddapc_env%w)
203 END IF
204
205 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 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 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 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 logger => cp_get_default_logger()
241 output_unit = cp_logger_get_default_io_unit(logger)
242 cpassert(.NOT. ASSOCIATED(cp_ddapc_ewald))
243 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 NULLIFY (multipole_section)
252
253 poisson_section => section_vals_get_subs_vals(force_env_section, "DFT%POISSON")
254 solvation_section => section_vals_get_subs_vals(force_env_section, "DFT%SCRF")
255 qmmm_per_section => section_vals_get_subs_vals(force_env_section, "QMMM%PERIODIC")
256 printc_section => section_vals_get_subs_vals(force_env_section, "PROPERTIES%FIT_CHARGE")
257 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 "PROPERTIES%ET_COUPLING%DDAPC_RESTRAINT_A")
260 CALL section_vals_get(solvation_section, explicit=do_solvation)
261 CALL section_vals_get(poisson_section, explicit=decoupling)
262 CALL section_vals_get(restraint_section, explicit=do_restraint)
263 CALL section_vals_get(restraint_sectionb, explicit=do_restraintb)
264 do_qmmm_periodic_decpl = qmmm_decoupl
265 cp_ddapc_ewald%do_solvation = do_solvation
266 cp_ddapc_ewald%do_qmmm_periodic_decpl = do_qmmm_periodic_decpl
267 cp_ddapc_ewald%do_property = cp_printkey_is_on(logger%iter_info, printc_section)
268 cp_ddapc_ewald%do_restraint = do_restraint .OR. do_restraintb
269 ! Determining the tasks and further check
270 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 IF (output_unit > 0) &
273 WRITE (output_unit, '(T2,"WARNING",A)') &
274 "A calculation with the QMMM periodic model has been requested.", &
275 "The explicit POISSON section in DFT section will be IGNORED.", &
276 "QM Electrostatic controlled only by the PERIODIC section in QMMM section"
277 decoupling = .false.
278 END IF
279 IF (decoupling) THEN
280 ! Simple decoupling technique
281 CALL section_vals_val_get(poisson_section, "POISSON_SOLVER", i_val=my_val)
282 SELECT CASE (my_val)
283 CASE (pw_poisson_multipole)
284 multipole_section => section_vals_get_subs_vals(poisson_section, "MULTIPOLE")
285 CASE DEFAULT
286 decoupling = .false.
287 END SELECT
288 END IF
289 cp_ddapc_ewald%do_decoupling = decoupling
290 IF (cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
291 ! QMMM periodic
292 multipole_section => section_vals_get_subs_vals(qmmm_per_section, "MULTIPOLE")
293 END IF
294 cp_ddapc_ewald%ewald_section => multipole_section
295 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 CALL section_vals_val_get(multipole_section, "ANALYTICAL_GTERM", l_val=analyt)
298 IF (.NOT. analyt) THEN
299 CALL section_vals_val_get(multipole_section, "ngrids", i_vals=ngrids)
300 npts = ngrids
301
302 NULLIFY (lg, gx, gy, gz)
303 hmat = qm_cell%hmat
304 CALL eval_lg(multipole_section, hmat, qm_cell%deth, lg, gx, gy, gz)
305 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 para_env=para_env, print_section=grid_print_section)
310 DEALLOCATE (lg)
311 DEALLOCATE (gx)
312 DEALLOCATE (gy)
313 DEALLOCATE (gz)
314 IF (cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
315 NULLIFY (mm_cell, dummy_cell)
316 cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
317 CALL read_cell(mm_cell, dummy_cell, cell_section=cell_section, para_env=para_env)
318 hmat = mm_cell%hmat
319 CALL eval_lg(multipole_section, hmat, mm_cell%deth, lg, gx, gy, gz)
320 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", para_env=para_env, &
324 print_section=grid_print_section)
325 DEALLOCATE (lg)
326 DEALLOCATE (gx)
327 DEALLOCATE (gy)
328 DEALLOCATE (gz)
329 CALL cell_release(dummy_cell)
330 CALL cell_release(mm_cell)
331 END IF
332 END IF
333 END IF
334 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 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 rcut = min(hmat(1, 1), hmat(2, 2), hmat(3, 3))/2.0_dp
360 CALL section_vals_val_get(multipole_section, "RCUT", n_rep_val=n_rep)
361 IF (n_rep == 1) CALL section_vals_val_get(multipole_section, "RCUT", r_val=rcut)
362 CALL section_vals_val_get(multipole_section, "EWALD_PRECISION", r_val=eps)
363 eps = min(abs(eps), 0.5_dp)
364 tol = sqrt(abs(log(eps*rcut)))
365 alpha = sqrt(abs(log(eps*rcut*tol)))/rcut
366 galpha = 1.0_dp/(4.0_dp*alpha*alpha)
367 tol1 = sqrt(-log(eps*rcut*(2.0_dp*tol*alpha)**2))
368 nmax1 = nint(0.25_dp + hmat(1, 1)*alpha*tol1/pi)
369 nmax2 = nint(0.25_dp + hmat(2, 2)*alpha*tol1/pi)
370 nmax3 = nint(0.25_dp + hmat(3, 3)*alpha*tol1/pi)
371 fac = 1.e0_dp/deth
372 fvec = 2.0_dp*pi/(/hmat(1, 1), hmat(2, 2), hmat(3, 3)/)
373 ndim = (nmax1 + 1)*(2*nmax2 + 1)*(2*nmax3 + 1) - 1
374 ALLOCATE (lg(ndim))
375 ALLOCATE (gx(ndim))
376 ALLOCATE (gy(ndim))
377 ALLOCATE (gz(ndim))
378
379 i = 0
380 DO k1 = 0, nmax1
381 DO k2 = -nmax2, nmax2
382 DO k3 = -nmax3, nmax3
383 IF (k1 == 0 .AND. k2 == 0 .AND. k3 == 0) cycle
384 i = i + 1
385 fs = 2.0_dp; IF (k1 == 0) fs = 1.0_dp
386 gx(i) = fvec(1)*real(k1, kind=dp)
387 gy(i) = fvec(2)*real(k2, kind=dp)
388 gz(i) = fvec(3)*real(k3, kind=dp)
389 gsq = gx(i)*gx(i) + gy(i)*gy(i) + gz(i)*gz(i)
390 gsqi = fs/gsq
391 lg(i) = fac*gsqi*exp(-galpha*gsq)
392 END DO
393 END DO
394 END DO
395
396 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 SUBROUTINE cp_ddapc_ewald_release(cp_ddapc_ewald)
406 TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald
407
408 IF (ASSOCIATED(cp_ddapc_ewald)) THEN
409 IF (ASSOCIATED(cp_ddapc_ewald%coeff_qm)) THEN
410 CALL cp_ddapc_ewald%pw_pool_qm%give_back_pw(cp_ddapc_ewald%coeff_qm)
411 DEALLOCATE (cp_ddapc_ewald%coeff_qm)
412 END IF
413 IF (ASSOCIATED(cp_ddapc_ewald%coeff_mm)) THEN
414 CALL cp_ddapc_ewald%pw_pool_mm%give_back_pw(cp_ddapc_ewald%coeff_mm)
415 DEALLOCATE (cp_ddapc_ewald%coeff_mm)
416 END IF
417 IF (ASSOCIATED(cp_ddapc_ewald%pw_pool_qm)) THEN
418 CALL pw_pool_release(cp_ddapc_ewald%pw_pool_qm)
419 cpassert(.NOT. ASSOCIATED(cp_ddapc_ewald%pw_pool_qm))
420 END IF
421 IF (ASSOCIATED(cp_ddapc_ewald%pw_pool_mm)) THEN
422 CALL pw_pool_release(cp_ddapc_ewald%pw_pool_mm)
423 cpassert(.NOT. ASSOCIATED(cp_ddapc_ewald%pw_pool_mm))
424 END IF
425 IF (ASSOCIATED(cp_ddapc_ewald%pw_grid_qm)) THEN
426 CALL pw_grid_release(cp_ddapc_ewald%pw_grid_qm)
427 cpassert(.NOT. ASSOCIATED(cp_ddapc_ewald%pw_grid_qm))
428 END IF
429 IF (ASSOCIATED(cp_ddapc_ewald%pw_grid_mm)) THEN
430 CALL pw_grid_release(cp_ddapc_ewald%pw_grid_mm)
431 cpassert(.NOT. ASSOCIATED(cp_ddapc_ewald%pw_grid_mm))
432 END IF
433 DEALLOCATE (cp_ddapc_ewald)
434 END IF
435
436 END SUBROUTINE cp_ddapc_ewald_release
437
438END MODULE cp_ddapc_types
cell_methods
Handles all functions related to the CELL.
Definition cell_methods.F:15
cell_methods::read_cell
recursive subroutine, public read_cell(cell, cell_ref, use_ref_cell, cell_section, check_for_ref, para_env)
...
Definition cell_methods.F:272
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::cell_release
subroutine, public cell_release(cell)
releases the given cell (see doc/ReferenceCounting.html)
Definition cell_types.F:559
cp_ddapc_methods
contains information regarding the decoupling/recoupling method of Bloechl
Definition cp_ddapc_methods.F:12
cp_ddapc_methods::solvation_ddapc_pot
subroutine, public solvation_ddapc_pot(solvation_section, particle_set, m, radii)
Evaluates the electrostatic potential due to a simple solvation model Spherical cavity in a dieletric...
Definition cp_ddapc_methods.F:809
cp_ddapc_methods::ewald_ddapc_pot
recursive subroutine, public ewald_ddapc_pot(cp_para_env, coeff, factor, cell, multipole_section, particle_set, m, radii)
Evaluates the Ewald term E2 and E3 energy term for the decoupling/coupling of periodic images.
Definition cp_ddapc_methods.F:627
cp_ddapc_methods::ddapc_eval_ami
subroutine, public ddapc_eval_ami(gami, c0, gfunc, w, particle_set, gcut, rho_tot_g, radii, iw, vol)
Computes the inverse AmI of the Am matrix.
Definition cp_ddapc_methods.F:544
cp_ddapc_methods::ddapc_eval_gfunc
subroutine, public ddapc_eval_gfunc(gfunc, w, gcut, rho_tot_g, radii)
...
Definition cp_ddapc_methods.F:62
cp_ddapc_types
contains information regarding the decoupling/recoupling method of Bloechl
Definition cp_ddapc_types.F:12
cp_ddapc_types::cp_ddapc_release
subroutine, public cp_ddapc_release(cp_ddapc_env)
...
Definition cp_ddapc_types.F:181
cp_ddapc_types::cp_ddapc_ewald_create
subroutine, public cp_ddapc_ewald_create(cp_ddapc_ewald, qmmm_decoupl, qm_cell, force_env_section, subsys_section, para_env)
...
Definition cp_ddapc_types.F:221
cp_ddapc_types::cp_ddapc_ewald_release
subroutine, public cp_ddapc_ewald_release(cp_ddapc_ewald)
...
Definition cp_ddapc_types.F:406
cp_ddapc_types::cp_ddapc_create
subroutine, public cp_ddapc_create(cp_para_env, cp_ddapc_env, cp_ddapc_ewald, particle_set, radii, cell, super_cell, rho_tot_g, gcut, iw2, vol, force_env_section)
...
Definition cp_ddapc_types.F:99
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
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_printkey_is_on
logical function, public cp_printkey_is_on(iteration_info, print_key)
returns true if the printlevel activates this printkey does not look if this iteration it should be p...
Definition cp_output_handling.F:429
ewald_spline_util
Setting up the Spline coefficients used to Interpolate the G-Term in Ewald sums.
Definition ewald_spline_util.F:15
ewald_spline_util::setup_ewald_spline
subroutine, public setup_ewald_spline(pw_grid, pw_pool, coeff, lg, gx, gy, gz, hmat, npts, param_section, tag, print_section, para_env)
Setup of the G-space Ewald Term Spline Coefficients.
Definition ewald_spline_util.F:73
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:697
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
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::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
mathconstants::fac
real(kind=dp), dimension(0:maxfac), parameter, public fac
Definition mathconstants.F:37
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
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_release
subroutine, public pw_grid_release(pw_grid)
releases the given pw grid
Definition pw_grids.F:2133
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_poisson_types::pw_poisson_multipole
integer, parameter, public pw_poisson_multipole
Definition pw_poisson_types.F:66
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_pool_types::pw_pool_release
subroutine, public pw_pool_release(pool)
releases the given pool (see cp2k/doc/ReferenceCounting.html)
Definition pw_pool_types.F:259
pw_types
Definition pw_types.F:24
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_ddapc_types::cp_ddapc_ewald_type
Definition cp_ddapc_types.F:65
cp_ddapc_types::cp_ddapc_type
Definition cp_ddapc_types.F:53
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
pw_grid_types::pw_grid_type
Definition pw_grid_types.F:62
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