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fist_force.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> Torsions added(DG)05-Dec-2000
11!> Variable names changed(DG)05-Dec-2000
12!> CJM SEPT-12-2002: int_env is now passed
13!> CJM NOV-30-2003: only uses fist_env
14!> \author CJM & JGH
15! **************************************************************************************************
16MODULE fist_force
17 USE atomic_kind_types, ONLY: atomic_kind_type,&
18 get_atomic_kind
19 USE atprop_types, ONLY: atprop_type
20 USE cell_methods, ONLY: init_cell
21 USE cell_types, ONLY: cell_type
22 USE cp_log_handling, ONLY: cp_get_default_logger,&
23 cp_logger_type
24 USE cp_output_handling, ONLY: cp_p_file,&
25 cp_print_key_finished_output,&
26 cp_print_key_should_output,&
27 cp_print_key_unit_nr
28 USE cp_subsys_types, ONLY: cp_subsys_get,&
29 cp_subsys_type
30 USE cp_units, ONLY: cp_unit_from_cp2k
31 USE distribution_1d_types, ONLY: distribution_1d_type
32 USE ewald_environment_types, ONLY: ewald_env_get,&
33 ewald_environment_type
34 USE ewald_pw_methods, ONLY: ewald_pw_grid_update
35 USE ewald_pw_types, ONLY: ewald_pw_type
36 USE ewalds, ONLY: ewald_evaluate,&
37 ewald_print,&
38 ewald_self,&
39 ewald_self_atom
40 USE ewalds_multipole, ONLY: ewald_multipole_evaluate
41 USE exclusion_types, ONLY: exclusion_type
42 USE fist_efield_methods, ONLY: fist_dipole,&
43 fist_efield_energy_force
44 USE fist_efield_types, ONLY: fist_efield_type
45 USE fist_energy_types, ONLY: fist_energy_type
46 USE fist_environment_types, ONLY: fist_env_get,&
47 fist_environment_type
48 USE fist_intra_force, ONLY: force_intra_control
49 USE fist_neighbor_list_control, ONLY: list_control
50 USE fist_nonbond_env_types, ONLY: fist_nonbond_env_type
51 USE fist_nonbond_force, ONLY: bonded_correct_gaussian,&
52 force_nonbond
53 USE fist_pol_scf, ONLY: fist_pol_evaluate
54 USE input_constants, ONLY: do_fist_pol_none
55 USE input_section_types, ONLY: section_vals_get_subs_vals,&
56 section_vals_type
57 USE kinds, ONLY: dp
58 USE manybody_eam, ONLY: density_nonbond
59 USE manybody_potential, ONLY: energy_manybody,&
60 force_nonbond_manybody
61 USE message_passing, ONLY: mp_para_env_type
62 USE molecule_kind_types, ONLY: molecule_kind_type
63 USE molecule_types, ONLY: molecule_type
64 USE multipole_types, ONLY: multipole_type
65 USE particle_types, ONLY: particle_type
66 USE pme, ONLY: pme_evaluate
67 USE pw_poisson_types, ONLY: do_ewald_ewald,&
68 do_ewald_none,&
69 do_ewald_pme,&
70 do_ewald_spme
71 USE shell_potential_types, ONLY: shell_kind_type
72 USE spme, ONLY: spme_evaluate
73 USE virial_types, ONLY: virial_type
74#include "./base/base_uses.f90"
75
76 IMPLICIT NONE
77 PRIVATE
78 PUBLIC :: fist_calc_energy_force
79 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'fist_force'
80
81 TYPE debug_variables_type
82 REAL(KIND=dp) :: pot_manybody = 0.0_dp, pot_bend = 0.0_dp, pot_torsion = 0.0_dp
83 REAL(KIND=dp) :: pot_nonbond = 0.0_dp, pot_g = 0.0_dp, pot_bond = 0.0_dp
84 REAL(KIND=dp) :: pot_imptors = 0.0_dp, pot_urey_bradley = 0.0_dp
85 REAL(KIND=dp) :: pot_opbend = 0.0_dp
86 REAL(KIND=dp), DIMENSION(:, :), POINTER :: f_nonbond => null(), f_g => null(), f_bond => null(), f_bend => null(), &
87 f_torsion => null(), f_imptors => null(), f_ub => null(), &
88 f_opbend => null()
89 REAL(KIND=dp), DIMENSION(3, 3) :: pv_nonbond = 0.0_dp, pv_g = 0.0_dp, pv_bond = 0.0_dp, pv_ub = 0.0_dp, &
90 pv_bend = 0.0_dp, pv_torsion = 0.0_dp, pv_imptors = 0.0_dp, &
91 pv_opbend = 0.0_dp
92 END TYPE debug_variables_type
93
94CONTAINS
95
96! **************************************************************************************************
97!> \brief Calculates the total potential energy, total force, and the
98!> total pressure tensor from the potentials
99!> \param fist_env ...
100!> \param debug ...
101!> \par History
102!> Harald Forbert(Dec-2000): Changes for multiple linked lists
103!> cjm, 20-Feb-2001: box_ref used to initialize ewald. Now
104!> have consistent restarts with npt and ewald
105!> JGH(15-Mar-2001): box_change replaces ensemble parameter
106!> Call ewald_setup if box has changed
107!> Consistent setup for PME and SPME
108!> cjm, 28-Feb-2006: box_change is gone
109!> \author CJM & JGH
110! **************************************************************************************************
111 SUBROUTINE fist_calc_energy_force(fist_env, debug)
112 TYPE(fist_environment_type), POINTER :: fist_env
113 TYPE(debug_variables_type), INTENT(INOUT), &
114 OPTIONAL :: debug
115
116 CHARACTER(len=*), PARAMETER :: routinen = 'fist_calc_energy_force'
117
118 INTEGER :: do_ipol, ewald_type, fg_coulomb_size, handle, i, ii, ikind, iparticle_kind, &
119 iparticle_local, iw, iw2, j, natoms, nlocal_particles, node, nparticle_kind, &
120 nparticle_local, nshell, shell_index
121 LOGICAL :: do_multipoles, shell_model_ad, &
122 shell_present, use_virial
123 REAL(kind=dp) :: ef_ener, fc, fs, mass, pot_bend, pot_bond, pot_imptors, pot_manybody, &
124 pot_nonbond, pot_opbend, pot_shell, pot_torsion, pot_urey_bradley, vg_coulomb, xdum1, &
125 xdum2, xdum3
126 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: ef_f, f_nonbond, f_total, fcore_nonbond, &
127 fcore_shell_bonded, fcore_total, fg_coulomb, fgcore_coulomb, fgshell_coulomb, &
128 fshell_nonbond, fshell_total
129 REAL(kind=dp), DIMENSION(3, 3) :: ef_pv, ident, pv_bc, pv_bend, pv_bond, &
130 pv_g, pv_imptors, pv_nonbond, &
131 pv_opbend, pv_torsion, pv_urey_bradley
132 REAL(kind=dp), DIMENSION(:), POINTER :: e_coulomb
133 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
134 TYPE(atomic_kind_type), POINTER :: atomic_kind
135 TYPE(atprop_type), POINTER :: atprop_env
136 TYPE(cell_type), POINTER :: cell
137 TYPE(cp_logger_type), POINTER :: logger
138 TYPE(cp_subsys_type), POINTER :: subsys
139 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
140 TYPE(ewald_environment_type), POINTER :: ewald_env
141 TYPE(ewald_pw_type), POINTER :: ewald_pw
142 TYPE(exclusion_type), DIMENSION(:), POINTER :: exclusions
143 TYPE(fist_efield_type), POINTER :: efield
144 TYPE(fist_energy_type), POINTER :: thermo
145 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env
146 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
147 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
148 TYPE(mp_para_env_type), POINTER :: para_env
149 TYPE(multipole_type), POINTER :: multipoles
150 TYPE(particle_type), DIMENSION(:), POINTER :: core_particle_set, particle_set, &
151 shell_particle_set
152 TYPE(section_vals_type), POINTER :: force_env_section, mm_section, &
153 print_section
154 TYPE(shell_kind_type), POINTER :: shell
155 TYPE(virial_type), POINTER :: virial
156
157 CALL timeset(routinen, handle)
158 NULLIFY (logger)
159 NULLIFY (subsys, virial, atprop_env, para_env, force_env_section)
160 logger => cp_get_default_logger()
161
162 CALL fist_env_get(fist_env, &
163 subsys=subsys, &
164 para_env=para_env, &
165 input=force_env_section)
166
167 CALL cp_subsys_get(subsys, &
168 virial=virial, &
169 atprop=atprop_env)
170
171 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
172 NULLIFY (atomic_kind, atomic_kind_set, cell, ewald_pw, ewald_env, &
173 fist_nonbond_env, mm_section, local_molecules, local_particles, &
174 molecule_kind_set, molecule_set, particle_set, print_section, &
175 shell, shell_particle_set, core_particle_set, thermo, multipoles, &
176 e_coulomb)
177
178 mm_section => section_vals_get_subs_vals(force_env_section, "MM")
179 iw = cp_print_key_unit_nr(logger, mm_section, "PRINT%DERIVATIVES", &
180 extension=".mmLog")
181 iw2 = cp_print_key_unit_nr(logger, mm_section, "PRINT%EWALD_INFO", &
182 extension=".mmLog")
183
184 CALL fist_env_get(fist_env, ewald_pw=ewald_pw, ewald_env=ewald_env, &
185 local_particles=local_particles, particle_set=particle_set, &
186 atomic_kind_set=atomic_kind_set, molecule_set=molecule_set, &
187 local_molecules=local_molecules, thermo=thermo, &
188 molecule_kind_set=molecule_kind_set, fist_nonbond_env=fist_nonbond_env, &
189 cell=cell, shell_model=shell_present, shell_model_ad=shell_model_ad, &
190 multipoles=multipoles, exclusions=exclusions, efield=efield)
191
192 CALL ewald_env_get(ewald_env, ewald_type=ewald_type, do_multipoles=do_multipoles, &
193 do_ipol=do_ipol)
194
195 ! Initialize ewald grids
196 CALL init_cell(cell)
197 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
198
199 natoms = SIZE(particle_set)
200 nlocal_particles = 0
201 nparticle_kind = SIZE(atomic_kind_set)
202 DO ikind = 1, nparticle_kind
203 nlocal_particles = nlocal_particles + local_particles%n_el(ikind)
204 END DO
205
206 ALLOCATE (f_nonbond(3, natoms))
207 f_nonbond = 0.0_dp
208
209 nshell = 0
210 IF (shell_present) THEN
211 CALL fist_env_get(fist_env, shell_particle_set=shell_particle_set, &
212 core_particle_set=core_particle_set)
213 cpassert(ASSOCIATED(shell_particle_set))
214 cpassert(ASSOCIATED(core_particle_set))
215 nshell = SIZE(shell_particle_set)
216 ALLOCATE (fshell_nonbond(3, nshell))
217 fshell_nonbond = 0.0_dp
218 ALLOCATE (fcore_nonbond(3, nshell))
219 fcore_nonbond = 0.0_dp
220 ELSE
221 NULLIFY (shell_particle_set, core_particle_set)
222 END IF
223
224 IF (fist_nonbond_env%do_nonbonded) THEN
225 ! First check with list_control to update neighbor lists
226 IF (ASSOCIATED(exclusions)) THEN
227 CALL list_control(atomic_kind_set, particle_set, local_particles, &
228 cell, fist_nonbond_env, para_env, mm_section, shell_particle_set, &
229 core_particle_set, exclusions=exclusions)
230 ELSE
231 CALL list_control(atomic_kind_set, particle_set, local_particles, &
232 cell, fist_nonbond_env, para_env, mm_section, shell_particle_set, &
233 core_particle_set)
234 END IF
235 END IF
236
237 ! Initialize force, energy and pressure tensor arrays
238 DO i = 1, natoms
239 particle_set(i)%f(1) = 0.0_dp
240 particle_set(i)%f(2) = 0.0_dp
241 particle_set(i)%f(3) = 0.0_dp
242 END DO
243 IF (nshell > 0) THEN
244 DO i = 1, nshell
245 shell_particle_set(i)%f(1) = 0.0_dp
246 shell_particle_set(i)%f(2) = 0.0_dp
247 shell_particle_set(i)%f(3) = 0.0_dp
248 core_particle_set(i)%f(1) = 0.0_dp
249 core_particle_set(i)%f(2) = 0.0_dp
250 core_particle_set(i)%f(3) = 0.0_dp
251 END DO
252 END IF
253
254 IF (use_virial) THEN
255 pv_bc = 0.0_dp
256 pv_bond = 0.0_dp
257 pv_bend = 0.0_dp
258 pv_torsion = 0.0_dp
259 pv_imptors = 0.0_dp
260 pv_opbend = 0.0_dp
261 pv_urey_bradley = 0.0_dp
262 pv_nonbond = 0.0_dp
263 pv_g = 0.0_dp
264 virial%pv_virial = 0.0_dp
265 END IF
266
267 pot_nonbond = 0.0_dp
268 pot_manybody = 0.0_dp
269 pot_bond = 0.0_dp
270 pot_bend = 0.0_dp
271 pot_torsion = 0.0_dp
272 pot_opbend = 0.0_dp
273 pot_imptors = 0.0_dp
274 pot_urey_bradley = 0.0_dp
275 pot_shell = 0.0_dp
276 vg_coulomb = 0.0_dp
277 thermo%pot = 0.0_dp
278 thermo%harm_shell = 0.0_dp
279
280 ! Get real-space non-bonded forces:
281 IF (iw > 0) THEN
282 WRITE (iw, '(A)') " FIST:: FORCES IN INPUT..."
283 WRITE (iw, '(3f15.9)') ((particle_set(i)%f(j), j=1, 3), i=1, SIZE(particle_set))
284 END IF
285
286 IF (fist_nonbond_env%do_nonbonded) THEN
287 ! Compute density for EAM
288 CALL density_nonbond(fist_nonbond_env, particle_set, cell, para_env)
289
290 ! Compute embedding function and manybody energy
291 CALL energy_manybody(fist_nonbond_env, atomic_kind_set, local_particles, particle_set, &
292 cell, pot_manybody, para_env, mm_section, use_virial)
293
294 ! Nonbond contribution + Manybody Forces
295 IF (shell_present) THEN
296 CALL force_nonbond(fist_nonbond_env, ewald_env, particle_set, cell, &
297 pot_nonbond, f_nonbond, pv_nonbond, &
298 fshell_nonbond=fshell_nonbond, fcore_nonbond=fcore_nonbond, &
299 atprop_env=atprop_env, &
300 atomic_kind_set=atomic_kind_set, use_virial=use_virial)
301 ELSE
302 CALL force_nonbond(fist_nonbond_env, ewald_env, particle_set, cell, &
303 pot_nonbond, f_nonbond, pv_nonbond, atprop_env=atprop_env, &
304 atomic_kind_set=atomic_kind_set, use_virial=use_virial)
305 CALL force_nonbond_manybody(fist_nonbond_env, particle_set, cell, f_nonbond, pv_nonbond, &
306 use_virial=use_virial)
307 END IF
308 END IF
309
310 IF (iw > 0) THEN
311 WRITE (iw, '(A)') " FIST:: NONBOND + R-SPACE ELECTROSTATIC FORCES ..."
312 WRITE (iw, '(3f15.9)') f_nonbond
313 IF (shell_present .AND. shell_model_ad) THEN
314 WRITE (iw, '(A)') " FIST:: SHELL NONBOND + R-SPACE ELECTROSTATIC FORCES ..."
315 WRITE (iw, '(3f15.9)') fshell_nonbond
316 WRITE (iw, '(A)') " FIST:: CORE NONBOND + R-SPACE ELECTROSTATIC FORCES ..."
317 WRITE (iw, '(3f15.9)') fcore_nonbond
318 END IF
319 END IF
320
321 ! Get g-space non-bonded forces:
322 IF (ewald_type /= do_ewald_none) THEN
323 ! Determine size of the forces array
324 SELECT CASE (ewald_type)
325 CASE (do_ewald_ewald)
326 fg_coulomb_size = nlocal_particles
327 CASE DEFAULT
328 fg_coulomb_size = natoms
329 END SELECT
330 ! Allocate and zeroing arrays
331 ALLOCATE (fg_coulomb(3, fg_coulomb_size))
332 fg_coulomb = 0.0_dp
333 IF (shell_present) THEN
334 ALLOCATE (fgshell_coulomb(3, nshell))
335 ALLOCATE (fgcore_coulomb(3, nshell))
336 fgshell_coulomb = 0.0_dp
337 fgcore_coulomb = 0.0_dp
338 END IF
339 IF (shell_present .AND. do_multipoles) THEN
340 cpabort("Multipoles and Core-Shell model not implemented.")
341 END IF
342 ! If not multipole: Compute self-interaction and neutralizing background
343 ! for multipoles is handled separately..
344 IF (.NOT. do_multipoles) THEN
345 CALL ewald_self(ewald_env, cell, atomic_kind_set, local_particles, &
346 thermo%e_self, thermo%e_neut, fist_nonbond_env%charges)
347 IF (atprop_env%energy) THEN
348 CALL ewald_self_atom(ewald_env, atomic_kind_set, local_particles, &
349 atprop_env%atener, fist_nonbond_env%charges)
350 atprop_env%atener = atprop_env%atener + thermo%e_neut/SIZE(atprop_env%atener)
351 END IF
352 END IF
353
354 ! Polarizable force-field
355 IF (do_ipol /= do_fist_pol_none) THEN
356 ! Check if an array of chagres was provided and in case abort due to lack of implementation
357 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
358 cpabort("Polarizable force field and array charges not implemented!")
359 END IF
360 ! Converge the dipoles self-consistently
361 CALL fist_pol_evaluate(atomic_kind_set, multipoles, ewald_env, &
362 ewald_pw, fist_nonbond_env, cell, particle_set, &
363 local_particles, thermo, vg_coulomb, pot_nonbond, f_nonbond, &
364 fg_coulomb, use_virial, pv_g, pv_nonbond, mm_section, do_ipol)
365 ELSE
366 ! Non-Polarizable force-field
367 SELECT CASE (ewald_type)
368 CASE (do_ewald_ewald)
369 ! Parallelisation over atoms --> allocate local atoms
370 IF (shell_present) THEN
371 ! Check if an array of chagres was provided and in case abort due to lack of implementation
372 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
373 cpabort("Core-Shell and array charges not implemented!")
374 END IF
375 IF (do_multipoles) THEN
376 cpabort("Multipole Ewald and CORE-SHELL not yet implemented within Ewald sum!")
377 ELSE
378 cpabort("Core-Shell model not yet implemented within Ewald sums.")
379 END IF
380 ELSE
381 IF (do_multipoles) THEN
382 ! Check if an array of chagres was provided and in case abort due to lack of implementation
383 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
384 cpabort("Multipole Ewald and array charges not implemented!")
385 END IF
386 CALL ewald_multipole_evaluate(ewald_env, ewald_pw, fist_nonbond_env, cell, &
387 particle_set, local_particles, vg_coulomb, pot_nonbond, thermo%e_neut, &
388 thermo%e_self, multipoles%task, do_correction_bonded=.true., do_forces=.true., &
389 do_stress=use_virial, do_efield=.false., radii=multipoles%radii, &
390 charges=multipoles%charges, dipoles=multipoles%dipoles, &
391 quadrupoles=multipoles%quadrupoles, forces_local=fg_coulomb, &
392 forces_glob=f_nonbond, pv_local=pv_g, pv_glob=pv_nonbond, iw=iw2, &
393 do_debug=.true., atomic_kind_set=atomic_kind_set, mm_section=mm_section)
394 ELSE
395 IF (atprop_env%energy) THEN
396 ALLOCATE (e_coulomb(fg_coulomb_size))
397 END IF
398 CALL ewald_evaluate(ewald_env, ewald_pw, cell, atomic_kind_set, particle_set, &
399 local_particles, fg_coulomb, vg_coulomb, pv_g, use_virial=use_virial, &
400 charges=fist_nonbond_env%charges, e_coulomb=e_coulomb)
401 END IF
402 END IF
403 CASE (do_ewald_pme)
404 ! Parallelisation over grids --> allocate all atoms
405 IF (shell_present) THEN
406 ! Check if an array of chagres was provided and in case abort due to lack of implementation
407 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
408 cpabort("Core-Shell and array charges not implemented!")
409 END IF
410 IF (do_multipoles) THEN
411 cpabort("Multipole Ewald and CORE-SHELL not yet implemented within a PME scheme!")
412 ELSE
413 CALL pme_evaluate(ewald_env, ewald_pw, cell, particle_set, vg_coulomb, fg_coulomb, &
414 pv_g, shell_particle_set=shell_particle_set, core_particle_set=core_particle_set, &
415 fgshell_coulomb=fgshell_coulomb, fgcore_coulomb=fgcore_coulomb, use_virial=use_virial, &
416 atprop=atprop_env)
417 CALL para_env%sum(fgshell_coulomb)
418 CALL para_env%sum(fgcore_coulomb)
419 END IF
420 ELSE
421 IF (do_multipoles) THEN
422 cpabort("Multipole Ewald not yet implemented within a PME scheme!")
423 ELSE
424 CALL pme_evaluate(ewald_env, ewald_pw, cell, particle_set, vg_coulomb, fg_coulomb, &
425 pv_g, use_virial=use_virial, charges=fist_nonbond_env%charges, &
426 atprop=atprop_env)
427 END IF
428 END IF
429 CALL para_env%sum(fg_coulomb)
430 CASE (do_ewald_spme)
431 ! Parallelisation over grids --> allocate all atoms
432 IF (shell_present) THEN
433 ! Check if an array of charges was provided and in case abort due to lack of implementation
434 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
435 cpabort("Core-Shell and array charges not implemented!")
436 END IF
437 IF (do_multipoles) THEN
438 cpabort("Multipole Ewald and CORE-SHELL not yet implemented within a SPME scheme!")
439 ELSE
440 CALL spme_evaluate(ewald_env, ewald_pw, cell, particle_set, fg_coulomb, vg_coulomb, &
441 pv_g, shell_particle_set=shell_particle_set, core_particle_set=core_particle_set, &
442 fgshell_coulomb=fgshell_coulomb, fgcore_coulomb=fgcore_coulomb, use_virial=use_virial, &
443 atprop=atprop_env)
444 CALL para_env%sum(fgshell_coulomb)
445 CALL para_env%sum(fgcore_coulomb)
446 END IF
447 ELSE
448 IF (do_multipoles) THEN
449 cpabort("Multipole Ewald not yet implemented within a SPME scheme!")
450 ELSE
451 CALL spme_evaluate(ewald_env, ewald_pw, cell, particle_set, fg_coulomb, vg_coulomb, &
452 pv_g, use_virial=use_virial, charges=fist_nonbond_env%charges, &
453 atprop=atprop_env)
454 END IF
455 END IF
456 CALL para_env%sum(fg_coulomb)
457 END SELECT
458 END IF
459
460 ! Subtract the interaction between screening charges. This is a
461 ! correction in real-space and depends on the neighborlists. Therefore
462 ! it is only executed if fist_nonbond_env%do_nonbonded is set.
463 IF (fist_nonbond_env%do_nonbonded) THEN
464 ! Correction for core-shell model
465 IF (shell_present) THEN
466 CALL bonded_correct_gaussian(fist_nonbond_env, atomic_kind_set, &
467 local_particles, particle_set, ewald_env, thermo%e_bonded, &
468 pv_bc, shell_particle_set=shell_particle_set, &
469 core_particle_set=core_particle_set, atprop_env=atprop_env, cell=cell, &
470 use_virial=use_virial)
471 ELSE
472 IF (.NOT. do_multipoles) THEN
473 CALL bonded_correct_gaussian(fist_nonbond_env, &
474 atomic_kind_set, local_particles, particle_set, &
475 ewald_env, thermo%e_bonded, pv_bc=pv_bc, atprop_env=atprop_env, cell=cell, &
476 use_virial=use_virial)
477 END IF
478 END IF
479 END IF
480
481 IF (.NOT. do_multipoles) THEN
482 ! Multipole code has its own printing routine.
483 CALL ewald_print(iw2, pot_nonbond, vg_coulomb, thermo%e_self, thermo%e_neut, &
484 thermo%e_bonded)
485 END IF
486 ELSE
487 IF (use_virial) THEN
488 pv_g = 0.0_dp
489 pv_bc = 0.0_dp
490 END IF
491 thermo%e_neut = 0.0_dp
492 END IF
493
494 IF (iw > 0) THEN
495 IF (ALLOCATED(fg_coulomb)) THEN
496 WRITE (iw, '(A)') " FIST:: NONBONDED ELECTROSTATIC FORCES IN G-SPACE..."
497 WRITE (iw, '(3f15.9)') ((fg_coulomb(j, i), j=1, 3), i=1, SIZE(fg_coulomb, 2))
498 END IF
499 IF (shell_present .AND. shell_model_ad .AND. ALLOCATED(fgshell_coulomb)) THEN
500 WRITE (iw, '(A)') " FIST:: SHELL NONBONDED ELECTROSTATIC FORCES IN G-SPACE..."
501 WRITE (iw, '(3f15.9)') ((fgshell_coulomb(j, i), j=1, 3), i=1, SIZE(fgshell_coulomb, 2))
502 WRITE (iw, '(A)') " FIST:: CORE NONBONDED ELECTROSTATIC FORCES IN G-SPACE..."
503 WRITE (iw, '(3f15.9)') ((fgcore_coulomb(j, i), j=1, 3), i=1, SIZE(fgcore_coulomb, 2))
504 END IF
505 END IF
506
507 ! calculate the action of an (external) electric field
508 IF (efield%apply_field) THEN
509 ALLOCATE (ef_f(3, natoms))
510 CALL fist_efield_energy_force(ef_ener, ef_f, ef_pv, atomic_kind_set, particle_set, cell, &
511 efield, use_virial=use_virial, iunit=iw, charges=fist_nonbond_env%charges)
512 END IF
513
514 ! Get intramolecular forces
515 IF (PRESENT(debug)) THEN
516 CALL force_intra_control(molecule_set, molecule_kind_set, &
517 local_molecules, particle_set, shell_particle_set, &
518 core_particle_set, pot_bond, pot_bend, pot_urey_bradley, &
519 pot_torsion, pot_imptors, pot_opbend, pot_shell, pv_bond, pv_bend, &
520 pv_urey_bradley, pv_torsion, pv_imptors, pv_opbend, &
521 debug%f_bond, debug%f_bend, debug%f_torsion, debug%f_ub, &
522 debug%f_imptors, debug%f_opbend, cell, use_virial, atprop_env)
523
524 ELSE
525 CALL force_intra_control(molecule_set, molecule_kind_set, &
526 local_molecules, particle_set, shell_particle_set, &
527 core_particle_set, pot_bond, pot_bend, pot_urey_bradley, &
528 pot_torsion, pot_imptors, pot_opbend, pot_shell, pv_bond, pv_bend, &
529 pv_urey_bradley, pv_torsion, pv_imptors, pv_opbend, &
530 cell=cell, use_virial=use_virial, atprop_env=atprop_env)
531 END IF
532
533 ! Perform global sum of the intra-molecular (bonded) forces for the core-shell atoms
534 IF (shell_present .AND. shell_model_ad) THEN
535 ALLOCATE (fcore_shell_bonded(3, nshell))
536 fcore_shell_bonded = 0.0_dp
537 DO i = 1, natoms
538 shell_index = particle_set(i)%shell_index
539 IF (shell_index /= 0) THEN
540 fcore_shell_bonded(1:3, shell_index) = particle_set(i)%f(1:3)
541 END IF
542 END DO
543 CALL para_env%sum(fcore_shell_bonded)
544 DO i = 1, natoms
545 shell_index = particle_set(i)%shell_index
546 IF (shell_index /= 0) THEN
547 particle_set(i)%f(1:3) = fcore_shell_bonded(1:3, shell_index)
548 END IF
549 END DO
550 DEALLOCATE (fcore_shell_bonded)
551 END IF
552
553 IF (iw > 0) THEN
554 xdum1 = cp_unit_from_cp2k(pot_bond, "kcalmol")
555 xdum2 = cp_unit_from_cp2k(pot_bend, "kcalmol")
556 xdum3 = cp_unit_from_cp2k(pot_urey_bradley, "kcalmol")
557 WRITE (iw, '(A)') " FIST energy contributions in kcal/mol:"
558 WRITE (iw, '(1x,"BOND = ",f13.4,'// &
559 '2x,"ANGLE = ",f13.4,'// &
560 '2x,"UBRAD = ",f13.4)') xdum1, xdum2, xdum3
561 xdum1 = cp_unit_from_cp2k(pot_torsion, "kcalmol")
562 xdum2 = cp_unit_from_cp2k(pot_imptors, "kcalmol")
563 xdum3 = cp_unit_from_cp2k(pot_opbend, "kcalmol")
564 WRITE (iw, '(1x,"TORSION = ",f13.4,'// &
565 '2x,"IMPTORS = ",f13.4,'// &
566 '2x,"OPBEND = ",f13.4)') xdum1, xdum2, xdum3
567
568 WRITE (iw, '(A)') " FIST:: CORRECTED BONDED ELECTROSTATIC FORCES + INTERNAL FORCES..."
569 WRITE (iw, '(3f15.9)') ((particle_set(i)%f(j), j=1, 3), i=1, SIZE(particle_set))
570 IF (shell_present .AND. shell_model_ad) THEN
571 WRITE (iw, '(A)') " FIST:: SHELL CORRECTED BONDED ELECTROSTATIC FORCES + INTERNAL FORCES..."
572 WRITE (iw, '(3f15.9)') ((shell_particle_set(i)%f(j), j=1, 3), i=1, SIZE(shell_particle_set))
573 WRITE (iw, '(A)') " FIST:: CORE CORRECTED BONDED ELECTROSTATIC FORCES + INTERNAL FORCES..."
574 WRITE (iw, '(3f15.9)') ((core_particle_set(i)%f(j), j=1, 3), i=1, SIZE(core_particle_set))
575 END IF
576 END IF
577
578 ! add up all the potential energies
579 thermo%pot = pot_nonbond + pot_bond + pot_bend + pot_torsion + pot_opbend + &
580 pot_imptors + pot_urey_bradley + pot_manybody + pot_shell
581
582 CALL para_env%sum(thermo%pot)
583
584 IF (shell_present) THEN
585 thermo%harm_shell = pot_shell
586 CALL para_env%sum(thermo%harm_shell)
587 END IF
588 ! add g-space contributions if needed
589 IF (ewald_type /= do_ewald_none) THEN
590 ! e_self, e_neut, and ebonded are already summed over all processors
591 ! vg_coulomb is not calculated in parallel
592 thermo%e_gspace = vg_coulomb
593 thermo%pot = thermo%pot + thermo%e_self + thermo%e_neut
594 thermo%pot = thermo%pot + vg_coulomb + thermo%e_bonded
595 ! add the induction energy of the dipoles for polarizable models
596 IF (do_ipol /= do_fist_pol_none) thermo%pot = thermo%pot + thermo%e_induction
597 END IF
598
599 ! add up all the forces
600 !
601 ! nonbonded forces might be calculated for atoms not on this node
602 ! ewald forces are strictly local -> sum only over pnode
603 ! We first sum the forces in f_nonbond, this allows for a more efficient
604 ! global sum in the parallel code and in the end copy them back to part
605 ALLOCATE (f_total(3, natoms))
606 f_total = 0.0_dp
607 DO i = 1, natoms
608 f_total(1, i) = particle_set(i)%f(1) + f_nonbond(1, i)
609 f_total(2, i) = particle_set(i)%f(2) + f_nonbond(2, i)
610 f_total(3, i) = particle_set(i)%f(3) + f_nonbond(3, i)
611 END DO
612 IF (shell_present) THEN
613 ALLOCATE (fshell_total(3, nshell))
614 fshell_total = 0.0_dp
615 ALLOCATE (fcore_total(3, nshell))
616 fcore_total = 0.0_dp
617 DO i = 1, nshell
618 fcore_total(1, i) = core_particle_set(i)%f(1) + fcore_nonbond(1, i)
619 fcore_total(2, i) = core_particle_set(i)%f(2) + fcore_nonbond(2, i)
620 fcore_total(3, i) = core_particle_set(i)%f(3) + fcore_nonbond(3, i)
621 fshell_total(1, i) = shell_particle_set(i)%f(1) + fshell_nonbond(1, i)
622 fshell_total(2, i) = shell_particle_set(i)%f(2) + fshell_nonbond(2, i)
623 fshell_total(3, i) = shell_particle_set(i)%f(3) + fshell_nonbond(3, i)
624 END DO
625 END IF
626
627 IF (iw > 0) THEN
628 WRITE (iw, '(A)') " FIST::(1)INTERNAL + ELECTROSTATIC BONDED + NONBONDED"
629 WRITE (iw, '(3f15.9)') ((f_total(j, i), j=1, 3), i=1, natoms)
630 IF (shell_present .AND. shell_model_ad) THEN
631 WRITE (iw, '(A)') " FIST::(1)SHELL INTERNAL + ELECTROSTATIC BONDED + NONBONDED"
632 WRITE (iw, '(3f15.9)') ((fshell_total(j, i), j=1, 3), i=1, nshell)
633 WRITE (iw, '(A)') " FIST::(1)CORE INTERNAL + ELECTROSTATIC BONDED + NONBONDED"
634 WRITE (iw, '(3f15.9)') ((fcore_total(j, i), j=1, 3), i=1, nshell)
635 END IF
636 END IF
637
638 ! Adding in the reciprocal forces: EWALD is a special case because of distrubted data
639 IF (ewald_type == do_ewald_ewald) THEN
640 node = 0
641 DO iparticle_kind = 1, nparticle_kind
642 nparticle_local = local_particles%n_el(iparticle_kind)
643 DO iparticle_local = 1, nparticle_local
644 ii = local_particles%list(iparticle_kind)%array(iparticle_local)
645 node = node + 1
646 f_total(1, ii) = f_total(1, ii) + fg_coulomb(1, node)
647 f_total(2, ii) = f_total(2, ii) + fg_coulomb(2, node)
648 f_total(3, ii) = f_total(3, ii) + fg_coulomb(3, node)
649 IF (PRESENT(debug)) THEN
650 debug%f_g(1, ii) = debug%f_g(1, ii) + fg_coulomb(1, node)
651 debug%f_g(2, ii) = debug%f_g(2, ii) + fg_coulomb(2, node)
652 debug%f_g(3, ii) = debug%f_g(3, ii) + fg_coulomb(3, node)
653 END IF
654 IF (atprop_env%energy) THEN
655 atprop_env%atener(ii) = atprop_env%atener(ii) + e_coulomb(node)
656 END IF
657 END DO
658 END DO
659 IF (atprop_env%energy) THEN
660 DEALLOCATE (e_coulomb)
661 END IF
662 END IF
663
664 IF (iw > 0) THEN
665 WRITE (iw, '(A)') " FIST::(2)TOTAL FORCES(1)+ ELECTROSTATIC FORCES"
666 WRITE (iw, '(3f15.9)') ((f_total(j, i), j=1, 3), i=1, natoms)
667 IF (shell_present .AND. shell_model_ad) THEN
668 WRITE (iw, '(A)') " FIST::(2)SHELL TOTAL FORCES(1)+ ELECTROSTATIC FORCES "
669 WRITE (iw, '(3f15.9)') ((fshell_total(j, i), j=1, 3), i=1, nshell)
670 WRITE (iw, '(A)') " FIST::(2)CORE TOTAL FORCES(1)+ ELECTROSTATIC FORCES"
671 WRITE (iw, '(3f15.9)') ((fcore_total(j, i), j=1, 3), i=1, nshell)
672 END IF
673 END IF
674
675 IF (use_virial) THEN
676 ! Add up all the pressure tensors
677 IF (ewald_type == do_ewald_none) THEN
678 virial%pv_virial = pv_nonbond + pv_bond + pv_bend + pv_torsion + pv_imptors + pv_urey_bradley
679 CALL para_env%sum(virial%pv_virial)
680 ELSE
681 ident = 0.0_dp
682 DO i = 1, 3
683 ident(i, i) = 1.0_dp
684 END DO
685
686 virial%pv_virial = pv_nonbond + pv_bond + pv_bend + pv_torsion + pv_imptors + pv_urey_bradley + pv_bc
687 CALL para_env%sum(virial%pv_virial)
688
689 virial%pv_virial = virial%pv_virial + ident*thermo%e_neut
690 virial%pv_virial = virial%pv_virial + pv_g
691 END IF
692 END IF
693
694 ! Sum total forces
695 CALL para_env%sum(f_total)
696 IF (shell_present .AND. shell_model_ad) THEN
697 CALL para_env%sum(fcore_total)
698 CALL para_env%sum(fshell_total)
699 END IF
700
701 ! contributions from fields (currently all quantities are fully replicated!)
702 IF (efield%apply_field) THEN
703 thermo%pot = thermo%pot + ef_ener
704 f_total(1:3, 1:natoms) = f_total(1:3, 1:natoms) + ef_f(1:3, 1:natoms)
705 IF (use_virial) THEN
706 virial%pv_virial(1:3, 1:3) = virial%pv_virial(1:3, 1:3) + ef_pv(1:3, 1:3)
707 END IF
708 DEALLOCATE (ef_f)
709 END IF
710
711 ! Assign to particle_set
712 SELECT CASE (ewald_type)
713 CASE (do_ewald_spme, do_ewald_pme)
714 IF (shell_present .AND. shell_model_ad) THEN
715 DO i = 1, natoms
716 shell_index = particle_set(i)%shell_index
717 IF (shell_index == 0) THEN
718 particle_set(i)%f(1:3) = f_total(1:3, i) + fg_coulomb(1:3, i)
719 ELSE
720 atomic_kind => particle_set(i)%atomic_kind
721 CALL get_atomic_kind(atomic_kind=atomic_kind, shell=shell, mass=mass)
722 fc = shell%mass_core/mass
723 fcore_total(1:3, shell_index) = fcore_total(1:3, shell_index) + particle_set(i)%f(1:3)*fc
724 fs = shell%mass_shell/mass
725 fshell_total(1:3, shell_index) = fshell_total(1:3, shell_index) + particle_set(i)%f(1:3)*fs
726 END IF
727 END DO
728
729 DO i = 1, nshell
730 core_particle_set(i)%f(1) = fcore_total(1, i) + fgcore_coulomb(1, i)
731 core_particle_set(i)%f(2) = fcore_total(2, i) + fgcore_coulomb(2, i)
732 core_particle_set(i)%f(3) = fcore_total(3, i) + fgcore_coulomb(3, i)
733 shell_particle_set(i)%f(1) = fshell_total(1, i) + fgshell_coulomb(1, i)
734 shell_particle_set(i)%f(2) = fshell_total(2, i) + fgshell_coulomb(2, i)
735 shell_particle_set(i)%f(3) = fshell_total(3, i) + fgshell_coulomb(3, i)
736 END DO
737
738 ELSEIF (shell_present .AND. .NOT. shell_model_ad) THEN
739 cpabort("Non adiabatic shell-model not implemented.")
740 ELSE
741 DO i = 1, natoms
742 particle_set(i)%f(1) = f_total(1, i) + fg_coulomb(1, i)
743 particle_set(i)%f(2) = f_total(2, i) + fg_coulomb(2, i)
744 particle_set(i)%f(3) = f_total(3, i) + fg_coulomb(3, i)
745 END DO
746 END IF
747 CASE (do_ewald_ewald, do_ewald_none)
748 IF (shell_present .AND. shell_model_ad) THEN
749 DO i = 1, natoms
750 shell_index = particle_set(i)%shell_index
751 IF (shell_index == 0) THEN
752 particle_set(i)%f(1:3) = f_total(1:3, i)
753 ELSE
754 atomic_kind => particle_set(i)%atomic_kind
755 CALL get_atomic_kind(atomic_kind=atomic_kind, shell=shell, mass=mass)
756 fc = shell%mass_core/mass
757 fcore_total(1:3, shell_index) = fcore_total(1:3, shell_index) + particle_set(i)%f(1:3)*fc
758 fs = shell%mass_shell/mass
759 fshell_total(1:3, shell_index) = fshell_total(1:3, shell_index) + particle_set(i)%f(1:3)*fs
760 END IF
761 END DO
762 DO i = 1, nshell
763 core_particle_set(i)%f(1) = fcore_total(1, i)
764 core_particle_set(i)%f(2) = fcore_total(2, i)
765 core_particle_set(i)%f(3) = fcore_total(3, i)
766 shell_particle_set(i)%f(1) = fshell_total(1, i)
767 shell_particle_set(i)%f(2) = fshell_total(2, i)
768 shell_particle_set(i)%f(3) = fshell_total(3, i)
769 END DO
770 ELSEIF (shell_present .AND. .NOT. shell_model_ad) THEN
771 cpabort("Non adiabatic shell-model not implemented.")
772 ELSE
773 DO i = 1, natoms
774 particle_set(i)%f(1) = f_total(1, i)
775 particle_set(i)%f(2) = f_total(2, i)
776 particle_set(i)%f(3) = f_total(3, i)
777 END DO
778 END IF
779 END SELECT
780
781 IF (iw > 0) THEN
782 WRITE (iw, '(A)') " FIST::(3)TOTAL FORCES - THE END..."
783 WRITE (iw, '(3f15.9)') ((particle_set(i)%f(j), j=1, 3), i=1, natoms)
784 IF (shell_present .AND. shell_model_ad) THEN
785 WRITE (iw, '(A)') " FIST::(3)SHELL TOTAL FORCES - THE END..."
786 WRITE (iw, '(3f15.9)') ((shell_particle_set(i)%f(j), j=1, 3), i=1, nshell)
787 WRITE (iw, '(A)') " FIST::(3)CORE TOTAL FORCES - THE END..."
788 WRITE (iw, '(3f15.9)') ((core_particle_set(i)%f(j), j=1, 3), i=1, nshell)
789 END IF
790 WRITE (iw, '(A,f15.9)') "Energy after FIST calculation.. exiting now ::", thermo%pot
791 END IF
792 !
793 ! If we are doing debugging, check if variables are present and assign
794 !
795 IF (PRESENT(debug)) THEN
796 CALL para_env%sum(pot_manybody)
797 debug%pot_manybody = pot_manybody
798 CALL para_env%sum(pot_nonbond)
799 debug%pot_nonbond = pot_nonbond
800 CALL para_env%sum(pot_bond)
801 debug%pot_bond = pot_bond
802 CALL para_env%sum(pot_bend)
803 debug%pot_bend = pot_bend
804 CALL para_env%sum(pot_torsion)
805 debug%pot_torsion = pot_torsion
806 CALL para_env%sum(pot_imptors)
807 debug%pot_imptors = pot_imptors
808 CALL para_env%sum(pot_opbend)
809 debug%pot_opbend = pot_opbend
810 CALL para_env%sum(pot_urey_bradley)
811 debug%pot_urey_bradley = pot_urey_bradley
812 CALL para_env%sum(f_nonbond)
813 debug%f_nonbond = f_nonbond
814 IF (use_virial) THEN
815 CALL para_env%sum(pv_nonbond)
816 debug%pv_nonbond = pv_nonbond
817 CALL para_env%sum(pv_bond)
818 debug%pv_bond = pv_bond
819 CALL para_env%sum(pv_bend)
820 debug%pv_bend = pv_bend
821 CALL para_env%sum(pv_torsion)
822 debug%pv_torsion = pv_torsion
823 CALL para_env%sum(pv_imptors)
824 debug%pv_imptors = pv_imptors
825 CALL para_env%sum(pv_urey_bradley)
826 debug%pv_ub = pv_urey_bradley
827 END IF
828 SELECT CASE (ewald_type)
829 CASE (do_ewald_spme, do_ewald_pme)
830 debug%pot_g = vg_coulomb
831 debug%pv_g = pv_g
832 debug%f_g = fg_coulomb
833 CASE (do_ewald_ewald)
834 debug%pot_g = vg_coulomb
835 IF (use_virial) debug%pv_g = pv_g
836 CASE default
837 debug%pot_g = 0.0_dp
838 debug%f_g = 0.0_dp
839 IF (use_virial) debug%pv_g = 0.0_dp
840 END SELECT
841 END IF
842
843 ! print properties if requested
844 print_section => section_vals_get_subs_vals(mm_section, "PRINT")
845 CALL print_fist(fist_env, print_section, atomic_kind_set, particle_set, cell)
846
847 ! deallocating all local variables
848 IF (ALLOCATED(fg_coulomb)) THEN
849 DEALLOCATE (fg_coulomb)
850 END IF
851 IF (ALLOCATED(f_total)) THEN
852 DEALLOCATE (f_total)
853 END IF
854 DEALLOCATE (f_nonbond)
855 IF (shell_present) THEN
856 DEALLOCATE (fshell_total)
857 IF (ewald_type /= do_ewald_none) THEN
858 DEALLOCATE (fgshell_coulomb)
859 END IF
860 DEALLOCATE (fshell_nonbond)
861 END IF
862 CALL cp_print_key_finished_output(iw, logger, mm_section, "PRINT%DERIVATIVES")
863 CALL cp_print_key_finished_output(iw2, logger, mm_section, "PRINT%EWALD_INFO")
864 CALL timestop(handle)
865
866 END SUBROUTINE fist_calc_energy_force
867
868! **************************************************************************************************
869!> \brief Print properties number according the requests in input file
870!> \param fist_env ...
871!> \param print_section ...
872!> \param atomic_kind_set ...
873!> \param particle_set ...
874!> \param cell ...
875!> \par History
876!> [01.2006] created
877!> \author Teodoro Laino
878! **************************************************************************************************
879 SUBROUTINE print_fist(fist_env, print_section, atomic_kind_set, particle_set, cell)
880 TYPE(fist_environment_type), POINTER :: fist_env
881 TYPE(section_vals_type), POINTER :: print_section
882 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
883 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
884 TYPE(cell_type), POINTER :: cell
885
886 INTEGER :: unit_nr
887 TYPE(cp_logger_type), POINTER :: logger
888 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env
889 TYPE(section_vals_type), POINTER :: print_key
890
891 NULLIFY (logger, print_key, fist_nonbond_env)
892 logger => cp_get_default_logger()
893 print_key => section_vals_get_subs_vals(print_section, "dipole")
894 CALL fist_env_get(fist_env, fist_nonbond_env=fist_nonbond_env)
895 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), &
896 cp_p_file)) THEN
897 unit_nr = cp_print_key_unit_nr(logger, print_section, "dipole", &
898 extension=".data", middle_name="MM_DIPOLE", log_filename=.false.)
899 CALL fist_dipole(fist_env, print_section, atomic_kind_set, particle_set, &
900 cell, unit_nr, fist_nonbond_env%charges)
901 CALL cp_print_key_finished_output(unit_nr, logger, print_key)
902 END IF
903
904 END SUBROUTINE print_fist
905
906END MODULE fist_force
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
atprop_types
Holds information on atomic properties.
Definition atprop_types.F:14
cell_methods
Handles all functions related to the CELL.
Definition cell_methods.F:15
cell_methods::init_cell
subroutine, public init_cell(cell, hmat, periodic)
Initialise/readjust a simulation cell after hmat has been changed.
Definition cell_methods.F:117
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
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_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_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
cp_subsys_types::cp_subsys_get
subroutine, public cp_subsys_get(subsys, ref_count, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell)
returns information about various attributes of the given subsys
Definition cp_subsys_types.F:345
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_from_cp2k
real(kind=dp) function, public cp_unit_from_cp2k(value, unit_str, defaults, power)
converts from the internal cp2k units to the given unit
Definition cp_units.F:1179
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
ewald_environment_types
Definition ewald_environment_types.F:14
ewald_environment_types::ewald_env_get
subroutine, public ewald_env_get(ewald_env, ewald_type, alpha, eps_pol, epsilon, gmax, ns_max, o_spline, group, para_env, poisson_section, precs, rcut, do_multipoles, max_multipole, do_ipol, max_ipol_iter, interaction_cutoffs, cell_hmat)
Purpose: Get the EWALD environment.
Definition ewald_environment_types.F:124
ewald_pw_methods
pw_methods
Definition ewald_pw_methods.F:12
ewald_pw_methods::ewald_pw_grid_update
subroutine, public ewald_pw_grid_update(ewald_pw, ewald_env, cell_hmat)
Rescales pw_grids for given box, if necessary.
Definition ewald_pw_methods.F:62
ewald_pw_types
pw_types
Definition ewald_pw_types.F:12
ewalds_multipole
Treats the electrostatic for multipoles (up to quadrupoles)
Definition ewalds_multipole.F:14
ewalds_multipole::ewald_multipole_evaluate
recursive subroutine, public ewald_multipole_evaluate(ewald_env, ewald_pw, nonbond_env, cell, particle_set, local_particles, energy_local, energy_glob, e_neut, e_self, task, do_correction_bonded, do_forces, do_stress, do_efield, radii, charges, dipoles, quadrupoles, forces_local, forces_glob, pv_local, pv_glob, efield0, efield1, efield2, iw, do_debug, atomic_kind_set, mm_section)
Computes the potential and the force for a lattice sum of multipoles (up to quadrupole)
Definition ewalds_multipole.F:122
ewalds::ewald_self_atom
subroutine, public ewald_self_atom(ewald_env, atomic_kind_set, local_particles, e_self, charges)
Computes the self interaction per atom.
Definition ewalds.F:364
ewalds::ewald_evaluate
subroutine, public ewald_evaluate(ewald_env, ewald_pw, cell, atomic_kind_set, particle_set, local_particles, fg_coulomb, vg_coulomb, pv_g, use_virial, charges, e_coulomb)
computes the potential and the force from the g-space part of the 1/r potential Ref....
Definition ewalds.F:77
ewalds::ewald_print
subroutine, public ewald_print(iw, pot_nonbond, e_gspace, e_self, e_neut, e_bonded)
...
Definition ewalds.F:424
ewalds::ewald_self
subroutine, public ewald_self(ewald_env, cell, atomic_kind_set, local_particles, e_self, e_neut, charges)
Computes the self interaction from g-space and the neutralizing background.
Definition ewalds.F:279
exclusion_types
an exclusion type
Definition exclusion_types.F:10
fist_efield_methods
Definition fist_efield_methods.F:12
fist_efield_methods::fist_efield_energy_force
subroutine, public fist_efield_energy_force(qenergy, qforce, qpv, atomic_kind_set, particle_set, cell, efield, use_virial, iunit, charges)
...
Definition fist_efield_methods.F:61
fist_efield_methods::fist_dipole
subroutine, public fist_dipole(fist_env, print_section, atomic_kind_set, particle_set, cell, unit_nr, charges)
Evaluates the Dipole of a classical charge distribution(point-like) possibly using the berry phase fo...
Definition fist_efield_methods.F:193
fist_efield_types
Definition fist_efield_types.F:12
fist_energy_types
Definition fist_energy_types.F:13
fist_environment_types
Definition fist_environment_types.F:15
fist_environment_types::fist_env_get
subroutine, public fist_env_get(fist_env, atomic_kind_set, particle_set, ewald_pw, local_particles, local_molecules, molecule_kind_set, molecule_set, cell, cell_ref, ewald_env, fist_nonbond_env, thermo, para_env, subsys, qmmm, qmmm_env, input, shell_model, shell_model_ad, shell_particle_set, core_particle_set, multipoles, results, exclusions, efield)
Purpose: Get the FIST environment.
Definition fist_environment_types.F:140
fist_force
Definition fist_force.F:16
fist_force::fist_calc_energy_force
subroutine, public fist_calc_energy_force(fist_env, debug)
Calculates the total potential energy, total force, and the total pressure tensor from the potentials...
Definition fist_force.F:112
fist_intra_force
Definition fist_intra_force.F:14
fist_intra_force::force_intra_control
subroutine, public force_intra_control(molecule_set, molecule_kind_set, local_molecules, particle_set, shell_particle_set, core_particle_set, pot_bond, pot_bend, pot_urey_bradley, pot_torsion, pot_imp_torsion, pot_opbend, pot_shell, pv_bond, pv_bend, pv_urey_bradley, pv_torsion, pv_imp_torsion, pv_opbend, f_bond, f_bend, f_torsion, f_ub, f_imptor, f_opbend, cell, use_virial, atprop_env)
Computes the the intramolecular energies, forces, and pressure tensors.
Definition fist_intra_force.F:87
fist_neighbor_list_control
Definition fist_neighbor_list_control.F:15
fist_neighbor_list_control::list_control
subroutine, public list_control(atomic_kind_set, particle_set, local_particles, cell, fist_nonbond_env, para_env, mm_section, shell_particle_set, core_particle_set, force_update, exclusions)
...
Definition fist_neighbor_list_control.F:86
fist_nonbond_env_types
Definition fist_nonbond_env_types.F:13
fist_nonbond_force
Definition fist_nonbond_force.F:17
fist_nonbond_force::force_nonbond
subroutine, public force_nonbond(fist_nonbond_env, ewald_env, particle_set, cell, pot_nonbond, f_nonbond, pv_nonbond, fshell_nonbond, fcore_nonbond, atprop_env, atomic_kind_set, use_virial)
Calculates the force and the potential of the minimum image, and the pressure tensor.
Definition fist_nonbond_force.F:82
fist_nonbond_force::bonded_correct_gaussian
subroutine, public bonded_correct_gaussian(fist_nonbond_env, atomic_kind_set, local_particles, particle_set, ewald_env, v_bonded_corr, pv_bc, shell_particle_set, core_particle_set, atprop_env, cell, use_virial)
corrects electrostatics for bonded terms
Definition fist_nonbond_force.F:640
fist_pol_scf
Definition fist_pol_scf.F:16
fist_pol_scf::fist_pol_evaluate
subroutine, public fist_pol_evaluate(atomic_kind_set, multipoles, ewald_env, ewald_pw, fist_nonbond_env, cell, particle_set, local_particles, thermo, vg_coulomb, pot_nonbond, f_nonbond, fg_coulomb, use_virial, pv_g, pv_nonbond, mm_section, do_ipol)
Main driver for evaluating energy/forces in a polarizable forcefield.
Definition fist_pol_scf.F:77
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_fist_pol_none
integer, parameter, public do_fist_pol_none
Definition input_constants.F:954
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:731
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
manybody_eam
Definition manybody_eam.F:13
manybody_eam::density_nonbond
subroutine, public density_nonbond(fist_nonbond_env, particle_set, cell, para_env)
...
Definition manybody_eam.F:50
manybody_potential
Definition manybody_potential.F:16
manybody_potential::force_nonbond_manybody
subroutine, public force_nonbond_manybody(fist_nonbond_env, particle_set, cell, f_nonbond, pv_nonbond, use_virial)
...
Definition manybody_potential.F:577
manybody_potential::energy_manybody
subroutine, public energy_manybody(fist_nonbond_env, atomic_kind_set, local_particles, particle_set, cell, pot_manybody, para_env, mm_section, use_virial)
computes the embedding contribution to the energy
Definition manybody_potential.F:96
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
multipole_types
Multipole structure: for multipole (fixed and induced) in FF based MD.
Definition multipole_types.F:12
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pme
Definition pme.F:13
pme::pme_evaluate
subroutine, public pme_evaluate(ewald_env, ewald_pw, box, particle_set, vg_coulomb, fg_coulomb, pv_g, shell_particle_set, core_particle_set, fgshell_coulomb, fgcore_coulomb, use_virial, charges, atprop)
...
Definition pme.F:96
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_poisson_types::do_ewald_pme
integer, parameter, public do_ewald_pme
Definition pw_poisson_types.F:75
pw_poisson_types::do_ewald_ewald
integer, parameter, public do_ewald_ewald
Definition pw_poisson_types.F:75
pw_poisson_types::do_ewald_none
integer, parameter, public do_ewald_none
Definition pw_poisson_types.F:75
pw_poisson_types::do_ewald_spme
integer, parameter, public do_ewald_spme
Definition pw_poisson_types.F:75
shell_potential_types
Definition shell_potential_types.F:11
spme
Calculate the electrostatic energy by the Smooth Particle Ewald method.
Definition spme.F:14
spme::spme_evaluate
subroutine, public spme_evaluate(ewald_env, ewald_pw, box, particle_set, fg_coulomb, vg_coulomb, pv_g, shell_particle_set, core_particle_set, fgshell_coulomb, fgcore_coulomb, use_virial, charges, atprop)
...
Definition spme.F:94
virial_types
Definition virial_types.F:13
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
atprop_types::atprop_type
type for the atomic properties
Definition atprop_types.F:31
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
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
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
ewald_environment_types::ewald_environment_type
to build arrays of pointers
Definition ewald_environment_types.F:56
ewald_pw_types::ewald_pw_type
Definition ewald_pw_types.F:63
exclusion_types::exclusion_type
A type used to store lists of exclusions and onfos.
Definition exclusion_types.F:21
fist_efield_types::fist_efield_type
Definition fist_efield_types.F:25
fist_energy_types::fist_energy_type
Definition fist_energy_types.F:24
fist_environment_types::fist_environment_type
Definition fist_environment_types.F:71
fist_nonbond_env_types::fist_nonbond_env_type
Definition fist_nonbond_env_types.F:81
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161
molecule_types::molecule_type
Definition molecule_types.F:110
multipole_types::multipole_type
Define multipole type.
Definition multipole_types.F:44
particle_types::particle_type
Definition particle_types.F:35
shell_potential_types::shell_kind_type
Define the shell type.
Definition shell_potential_types.F:28
virial_types::virial_type
Definition virial_types.F:26