(git:e7e05ae)
fist_environment_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 !> \par History
10 !> gt sept-23-02 added atomic_kind_set to replica_environment_type
11 !> to allow use of kind_based neighbor list
12 !> CJM rewrite
13 !> \author CJM SEPT-01-02
14 ! **************************************************************************************************
15 MODULE fist_environment_types
16  USE atomic_kind_list_types, ONLY: atomic_kind_list_create,&
17  atomic_kind_list_release,&
18  atomic_kind_list_type
19  USE atomic_kind_types, ONLY: atomic_kind_type
20  USE cell_types, ONLY: cell_release,&
21  cell_retain,&
22  cell_type
23  USE cp_result_types, ONLY: cp_result_type
24  USE cp_subsys_types, ONLY: cp_subsys_get,&
25  cp_subsys_release,&
26  cp_subsys_set,&
27  cp_subsys_type
28  USE distribution_1d_types, ONLY: distribution_1d_type
29  USE ewald_environment_types, ONLY: ewald_env_release,&
30  ewald_environment_type
31  USE ewald_pw_types, ONLY: ewald_pw_release,&
32  ewald_pw_type
33  USE exclusion_types, ONLY: exclusion_release,&
34  exclusion_type
35  USE fist_efield_types, ONLY: fist_efield_type
36  USE fist_energy_types, ONLY: deallocate_fist_energy,&
37  fist_energy_type
38  USE fist_nonbond_env_types, ONLY: fist_nonbond_env_release,&
39  fist_nonbond_env_type
40  USE input_section_types, ONLY: section_vals_release,&
41  section_vals_retain,&
42  section_vals_type
43  USE message_passing, ONLY: mp_para_env_release,&
44  mp_para_env_type
45  USE molecule_kind_list_types, ONLY: molecule_kind_list_create,&
46  molecule_kind_list_release,&
47  molecule_kind_list_type
48  USE molecule_kind_types, ONLY: molecule_kind_type
49  USE molecule_list_types, ONLY: molecule_list_create,&
50  molecule_list_release,&
51  molecule_list_type
52  USE molecule_types, ONLY: molecule_type
53  USE multipole_types, ONLY: multipole_type
54  USE particle_list_types, ONLY: particle_list_create,&
55  particle_list_release,&
56  particle_list_type
57  USE particle_types, ONLY: particle_type
58  USE qmmm_types_low, ONLY: qmmm_env_mm_create,&
59  qmmm_env_mm_release,&
60  qmmm_env_mm_type
61 #include "./base/base_uses.f90"
62 
63  IMPLICIT NONE
64  PRIVATE
65 
66 ! **************************************************************************************************
67 !> \par History
68 !> 11/03
69 !> \author CJM
70 ! **************************************************************************************************
71  TYPE fist_environment_type
72  PRIVATE
73  LOGICAL :: qmmm
74  LOGICAL :: shell_model, shell_model_ad
75  TYPE(qmmm_env_mm_type), POINTER :: qmmm_env
76  TYPE(cell_type), POINTER :: cell_ref
77  TYPE(ewald_environment_type), POINTER :: ewald_env
78  TYPE(ewald_pw_type), POINTER :: ewald_pw
79  TYPE(fist_energy_type), POINTER :: thermo
80  TYPE(mp_para_env_type), POINTER :: para_env
81  TYPE(cp_subsys_type), POINTER :: subsys
82  TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env
83  TYPE(section_vals_type), POINTER :: input
84  TYPE(exclusion_type), DIMENSION(:), POINTER :: exclusions
85  TYPE(fist_efield_type), POINTER :: efield
86  END TYPE fist_environment_type
87 
88 ! *** Public data types ***
89  PUBLIC :: fist_environment_type
90 
91 ! *** Public subroutines ***
92  PUBLIC :: fist_env_get, &
93  fist_env_set, &
94  fist_env_create, &
95  fist_env_release
96 
97  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'fist_environment_types'
98 
99 !***
100 
101 CONTAINS
102 
103 ! **************************************************************************************************
104 !> \brief Purpose: Get the FIST environment.
105 !> \param fist_env the pointer to the fist_env
106 !> \param atomic_kind_set ...
107 !> \param particle_set ...
108 !> \param ewald_pw ...
109 !> \param local_particles ...
110 !> \param local_molecules ...
111 !> \param molecule_kind_set ...
112 !> \param molecule_set ...
113 !> \param cell ...
114 !> \param cell_ref ...
115 !> \param ewald_env ...
116 !> \param fist_nonbond_env ...
117 !> \param thermo ...
118 !> \param para_env ...
119 !> \param subsys ...
120 !> \param qmmm ...
121 !> \param qmmm_env ...
122 !> \param input ...
123 !> \param shell_model ...
124 !> \param shell_model_ad ...
125 !> \param shell_particle_set ...
126 !> \param core_particle_set ...
127 !> \param multipoles ...
128 !> \param results ...
129 !> \param exclusions ...
130 !> \param efield ...
131 !> \par History
132 !> 11/03
133 !> \author CJM
134 ! **************************************************************************************************
135  SUBROUTINE fist_env_get(fist_env, atomic_kind_set, particle_set, ewald_pw, &
136  local_particles, local_molecules, molecule_kind_set, molecule_set, cell, &
137  cell_ref, ewald_env, fist_nonbond_env, thermo, para_env, subsys, qmmm, &
138  qmmm_env, input, shell_model, shell_model_ad, shell_particle_set, &
139  core_particle_set, multipoles, results, exclusions, efield)
140 
141  TYPE(fist_environment_type), INTENT(IN) :: fist_env
142  TYPE(atomic_kind_type), OPTIONAL, POINTER :: atomic_kind_set(:)
143  TYPE(particle_type), OPTIONAL, POINTER :: particle_set(:)
144  TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
145  TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
146  TYPE(molecule_kind_type), OPTIONAL, POINTER :: molecule_kind_set(:)
147  TYPE(molecule_type), OPTIONAL, POINTER :: molecule_set(:)
148  TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
149  TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
150  TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: fist_nonbond_env
151  TYPE(fist_energy_type), OPTIONAL, POINTER :: thermo
152  TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
153  TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
154  LOGICAL, OPTIONAL :: qmmm
155  TYPE(qmmm_env_mm_type), OPTIONAL, POINTER :: qmmm_env
156  TYPE(section_vals_type), OPTIONAL, POINTER :: input
157  LOGICAL, OPTIONAL :: shell_model, shell_model_ad
158  TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), &
159  core_particle_set(:)
160  TYPE(multipole_type), OPTIONAL, POINTER :: multipoles
161  TYPE(cp_result_type), OPTIONAL, POINTER :: results
162  TYPE(exclusion_type), DIMENSION(:), OPTIONAL, &
163  POINTER :: exclusions
164  TYPE(fist_efield_type), OPTIONAL, POINTER :: efield
165 
166  TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
167  TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
168  TYPE(molecule_list_type), POINTER :: molecules
169  TYPE(multipole_type), POINTER :: fist_multipoles
170  TYPE(particle_list_type), POINTER :: core_particles, particles, &
171  shell_particles
172 
173  NULLIFY (atomic_kinds, particles, molecules, molecule_kinds, fist_multipoles)
174 
175  IF (PRESENT(input)) input => fist_env%input
176  IF (PRESENT(qmmm)) qmmm = fist_env%qmmm
177  IF (PRESENT(qmmm_env)) qmmm_env => fist_env%qmmm_env
178  IF (PRESENT(cell_ref)) cell_ref => fist_env%cell_ref
179  IF (PRESENT(ewald_env)) ewald_env => fist_env%ewald_env
180  IF (PRESENT(thermo)) thermo => fist_env%thermo
181  IF (PRESENT(exclusions)) exclusions => fist_env%exclusions
182  IF (PRESENT(para_env)) para_env => fist_env%para_env
183  IF (PRESENT(ewald_pw)) ewald_pw => fist_env%ewald_pw
184  IF (PRESENT(fist_nonbond_env)) fist_nonbond_env => fist_env%fist_nonbond_env
185  IF (PRESENT(shell_model)) shell_model = fist_env%shell_model
186  IF (PRESENT(shell_model_ad)) shell_model_ad = fist_env%shell_model_ad
187  IF (PRESENT(subsys)) subsys => fist_env%subsys
188  IF (PRESENT(efield)) efield => fist_env%efield
189 
190  IF (ASSOCIATED(fist_env%subsys)) &
191  CALL cp_subsys_get(fist_env%subsys, &
192  atomic_kinds=atomic_kinds, &
193  local_molecules=local_molecules, &
194  local_particles=local_particles, &
195  particles=particles, &
196  molecule_kinds=molecule_kinds, &
197  molecules=molecules, &
198  shell_particles=shell_particles, &
199  core_particles=core_particles, &
200  multipoles=fist_multipoles, &
201  results=results, &
202  cell=cell)
203  IF (PRESENT(atomic_kind_set)) atomic_kind_set => atomic_kinds%els
204  IF (PRESENT(particle_set)) particle_set => particles%els
205  IF (PRESENT(molecule_kind_set)) molecule_kind_set => molecule_kinds%els
206  IF (PRESENT(molecule_set)) molecule_set => molecules%els
207  IF (PRESENT(shell_particle_set)) shell_particle_set => shell_particles%els
208  IF (PRESENT(core_particle_set)) core_particle_set => core_particles%els
209  IF (PRESENT(multipoles)) multipoles => fist_multipoles
210  END SUBROUTINE fist_env_get
211 
212 ! **************************************************************************************************
213 !> \brief Initialise the FIST environment.
214 !> \param fist_env the pointer to the fist_env
215 !> \param para_env ...
216 !> \par History
217 !> 11/03
218 !> \author CJM
219 ! **************************************************************************************************
220  SUBROUTINE init_fist_env(fist_env, para_env)
221 
222  TYPE(fist_environment_type), INTENT(OUT) :: fist_env
223  TYPE(mp_para_env_type), POINTER :: para_env
224 
225  NULLIFY (fist_env%input)
226  NULLIFY (fist_env%qmmm_env)
227  NULLIFY (fist_env%cell_ref)
228  NULLIFY (fist_env%ewald_env)
229  NULLIFY (fist_env%ewald_pw)
230  NULLIFY (fist_env%thermo)
231  NULLIFY (fist_env%fist_nonbond_env)
232  NULLIFY (fist_env%subsys)
233  NULLIFY (fist_env%exclusions)
234  NULLIFY (fist_env%efield)
235  fist_env%qmmm = .false.
236  fist_env%shell_model = .false.
237  fist_env%shell_model_ad = .false.
238  ALLOCATE (fist_env%qmmm_env)
239  CALL qmmm_env_mm_create(fist_env%qmmm_env)
240  NULLIFY (fist_env%subsys)
241  CALL para_env%retain()
242  fist_env%para_env => para_env
243 
244  END SUBROUTINE init_fist_env
245 
246 ! **************************************************************************************************
247 !> \brief Set the FIST environment.
248 !> \param fist_env the pointer to the fist_env
249 !> \param atomic_kind_set ...
250 !> \param particle_set ...
251 !> \param ewald_pw ...
252 !> \param local_particles ...
253 !> \param local_molecules ...
254 !> \param molecule_kind_set ...
255 !> \param molecule_set ...
256 !> \param cell_ref ...
257 !> \param ewald_env ...
258 !> \param fist_nonbond_env ...
259 !> \param thermo ...
260 !> \param subsys ...
261 !> \param qmmm ...
262 !> \param qmmm_env ...
263 !> \param input ...
264 !> \param shell_model ...
265 !> \param shell_model_ad ...
266 !> \param exclusions ...
267 !> \param efield ...
268 !> \par History
269 !> 11/03
270 !> \author CJM
271 ! **************************************************************************************************
272  SUBROUTINE fist_env_set(fist_env, atomic_kind_set, particle_set, ewald_pw, &
273  local_particles, local_molecules, molecule_kind_set, &
274  molecule_set, cell_ref, ewald_env, &
275  fist_nonbond_env, thermo, subsys, qmmm, qmmm_env, &
276  input, shell_model, shell_model_ad, exclusions, efield)
277 
278  TYPE(fist_environment_type), INTENT(INOUT) :: fist_env
279  TYPE(atomic_kind_type), OPTIONAL, POINTER :: atomic_kind_set(:)
280  TYPE(particle_type), OPTIONAL, POINTER :: particle_set(:)
281  TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
282  TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
283  TYPE(molecule_kind_type), OPTIONAL, POINTER :: molecule_kind_set(:)
284  TYPE(molecule_type), OPTIONAL, POINTER :: molecule_set(:)
285  TYPE(cell_type), OPTIONAL, POINTER :: cell_ref
286  TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
287  TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: fist_nonbond_env
288  TYPE(fist_energy_type), OPTIONAL, POINTER :: thermo
289  TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
290  LOGICAL, OPTIONAL :: qmmm
291  TYPE(qmmm_env_mm_type), OPTIONAL, POINTER :: qmmm_env
292  TYPE(section_vals_type), OPTIONAL, POINTER :: input
293  LOGICAL, OPTIONAL :: shell_model, shell_model_ad
294  TYPE(exclusion_type), DIMENSION(:), OPTIONAL, &
295  POINTER :: exclusions
296  TYPE(fist_efield_type), OPTIONAL, POINTER :: efield
297 
298  TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
299  TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
300  TYPE(molecule_list_type), POINTER :: molecules
301  TYPE(particle_list_type), POINTER :: particles
302 
303  IF (PRESENT(qmmm)) fist_env%qmmm = qmmm
304  IF (PRESENT(qmmm_env)) THEN
305  IF (ASSOCIATED(fist_env%qmmm_env)) THEN
306  CALL qmmm_env_mm_release(fist_env%qmmm_env)
307  DEALLOCATE (fist_env%qmmm_env)
308  END IF
309  fist_env%qmmm_env => qmmm_env
310  END IF
311  IF (PRESENT(ewald_env)) THEN
312  IF (ASSOCIATED(fist_env%ewald_env)) THEN
313  IF (.NOT. ASSOCIATED(fist_env%ewald_env, ewald_env)) THEN
314  CALL ewald_env_release(fist_env%ewald_env)
315  DEALLOCATE (fist_env%ewald_env)
316  END IF
317  END IF
318  fist_env%ewald_env => ewald_env
319  END IF
320  IF (PRESENT(ewald_pw)) THEN
321  IF (ASSOCIATED(fist_env%ewald_pw)) THEN
322  IF (.NOT. ASSOCIATED(fist_env%ewald_pw, ewald_pw)) THEN
323  CALL ewald_pw_release(fist_env%ewald_pw)
324  DEALLOCATE (fist_env%ewald_pw)
325  END IF
326  END IF
327  fist_env%ewald_pw => ewald_pw
328  END IF
329  IF (PRESENT(cell_ref)) THEN
330  CALL cell_retain(cell_ref)
331  CALL cell_release(fist_env%cell_ref)
332  fist_env%cell_ref => cell_ref
333  END IF
334  IF (PRESENT(fist_nonbond_env)) THEN
335  IF (ASSOCIATED(fist_env%fist_nonbond_env)) THEN
336  IF (.NOT. ASSOCIATED(fist_env%fist_nonbond_env, fist_nonbond_env)) THEN
337  CALL fist_nonbond_env_release(fist_env%fist_nonbond_env)
338  DEALLOCATE (fist_env%fist_nonbond_env)
339  END IF
340  END IF
341  fist_env%fist_nonbond_env => fist_nonbond_env
342  END IF
343  IF (PRESENT(input)) THEN
344  CALL section_vals_retain(input)
345  CALL section_vals_release(fist_env%input)
346  fist_env%input => input
347  END IF
348  IF (PRESENT(thermo)) fist_env%thermo => thermo
349  IF (PRESENT(subsys)) THEN
350  IF (ASSOCIATED(fist_env%subsys)) THEN
351  IF (.NOT. ASSOCIATED(fist_env%subsys, subsys)) THEN
352  CALL cp_subsys_release(fist_env%subsys)
353  END IF
354  END IF
355  fist_env%subsys => subsys
356  END IF
357  IF (PRESENT(atomic_kind_set)) THEN
358  CALL atomic_kind_list_create(atomic_kinds, &
359  els_ptr=atomic_kind_set)
360  CALL cp_subsys_set(fist_env%subsys, &
361  atomic_kinds=atomic_kinds)
362  CALL atomic_kind_list_release(atomic_kinds)
363  END IF
364  IF (PRESENT(particle_set)) THEN
365  CALL particle_list_create(particles, &
366  els_ptr=particle_set)
367  CALL cp_subsys_set(fist_env%subsys, &
368  particles=particles)
369  CALL particle_list_release(particles)
370  END IF
371  IF (PRESENT(local_particles)) THEN
372  CALL cp_subsys_set(fist_env%subsys, &
373  local_particles=local_particles)
374  END IF
375  IF (PRESENT(local_molecules)) THEN
376  CALL cp_subsys_set(fist_env%subsys, &
377  local_molecules=local_molecules)
378  END IF
379  IF (PRESENT(molecule_kind_set)) THEN
380  CALL molecule_kind_list_create(molecule_kinds, &
381  els_ptr=molecule_kind_set)
382  CALL cp_subsys_set(fist_env%subsys, &
383  molecule_kinds=molecule_kinds)
384  CALL molecule_kind_list_release(molecule_kinds)
385  END IF
386  IF (PRESENT(molecule_set)) THEN
387  CALL molecule_list_create(molecules, &
388  els_ptr=molecule_set)
389  CALL cp_subsys_set(fist_env%subsys, &
390  molecules=molecules)
391  CALL molecule_list_release(molecules)
392  END IF
393  IF (PRESENT(exclusions)) fist_env%exclusions => exclusions
394  IF (PRESENT(shell_model)) THEN
395  fist_env%shell_model = shell_model
396  END IF
397  IF (PRESENT(shell_model_ad)) THEN
398  fist_env%shell_model_ad = shell_model_ad
399  END IF
400  IF (PRESENT(efield)) fist_env%efield => efield
401 
402  END SUBROUTINE fist_env_set
403 
404 ! **************************************************************************************************
405 !> \brief allocates and intitializes a fist_env
406 !> \param fist_env the object to create
407 !> \param para_env the parallel environment for the qs_env
408 !> \par History
409 !> 12.2002 created [fawzi]
410 !> \author Fawzi Mohamed
411 ! **************************************************************************************************
412  SUBROUTINE fist_env_create(fist_env, para_env)
413  TYPE(fist_environment_type), INTENT(OUT) :: fist_env
414  TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
415 
416  CALL init_fist_env(fist_env, para_env=para_env)
417  END SUBROUTINE fist_env_create
418 
419 ! **************************************************************************************************
420 !> \brief releases the given fist_env (see doc/ReferenceCounting.html)
421 !> \param fist_env the object to release
422 !> \par History
423 !> 12.2002 created [fawzi]
424 !> \author Fawzi Mohamed
425 ! **************************************************************************************************
426  SUBROUTINE fist_env_release(fist_env)
427  TYPE(fist_environment_type), INTENT(INOUT) :: fist_env
428 
429  IF (ASSOCIATED(fist_env%qmmm_env)) THEN
430  CALL qmmm_env_mm_release(fist_env%qmmm_env)
431  DEALLOCATE (fist_env%qmmm_env)
432  END IF
433  CALL cell_release(fist_env%cell_ref)
434  IF (ASSOCIATED(fist_env%ewald_pw)) THEN
435  CALL ewald_pw_release(fist_env%ewald_pw)
436  DEALLOCATE (fist_env%ewald_pw)
437  END IF
438  IF (ASSOCIATED(fist_env%ewald_env)) THEN
439  CALL ewald_env_release(fist_env%ewald_env)
440  DEALLOCATE (fist_env%ewald_env)
441  END IF
442  CALL mp_para_env_release(fist_env%para_env)
443  CALL deallocate_fist_energy(fist_env%thermo)
444 
445  IF (ASSOCIATED(fist_env%fist_nonbond_env)) THEN
446  CALL fist_nonbond_env_release(fist_env%fist_nonbond_env)
447  DEALLOCATE (fist_env%fist_nonbond_env)
448  END IF
449  CALL cp_subsys_release(fist_env%subsys)
450  CALL section_vals_release(fist_env%input)
451  CALL exclusion_release(fist_env%exclusions)
452 
453  IF (ASSOCIATED(fist_env%efield)) THEN
454  DEALLOCATE (fist_env%efield)
455  END IF
456 
457  END SUBROUTINE fist_env_release
458 
459 END MODULE fist_environment_types
atomic_kind_list_types
represent a simple array based list of the given type
Definition: atomic_kind_list_types.F:15
atomic_kind_list_types::atomic_kind_list_release
subroutine, public atomic_kind_list_release(list)
releases a list (see doc/ReferenceCounting.html)
Definition: atomic_kind_list_types.F:128
atomic_kind_list_types::atomic_kind_list_create
subroutine, public atomic_kind_list_create(list, els_ptr, owns_els, n_els)
creates a list
Definition: atomic_kind_list_types.F:79
atomic_kind_types
Define the atomic kind types and their sub types.
Definition: atomic_kind_types.F:23
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
cell_types::cell_retain
subroutine, public cell_retain(cell)
retains the given cell (see doc/ReferenceCounting.html)
Definition: cell_types.F:542
cp_result_types
set of type/routines to handle the storage of results in force_envs
Definition: cp_result_types.F:18
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_release
subroutine, public cp_subsys_release(subsys)
releases a subsys (see doc/ReferenceCounting.html)
Definition: cp_subsys_types.F:150
cp_subsys_types::cp_subsys_set
subroutine, public cp_subsys_set(subsys, atomic_kinds, particles, local_particles, molecules, molecule_kinds, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, results, cell)
sets various propreties of the subsys
Definition: cp_subsys_types.F:205
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
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_release
subroutine, public ewald_env_release(ewald_env)
releases the given ewald_env (see doc/ReferenceCounting.html)
Definition: ewald_environment_types.F:238
ewald_pw_types
pw_types
Definition: ewald_pw_types.F:12
ewald_pw_types::ewald_pw_release
subroutine, public ewald_pw_release(ewald_pw)
releases the memory used by the ewald_pw
Definition: ewald_pw_types.F:103
exclusion_types
an exclusion type
Definition: exclusion_types.F:10
exclusion_types::exclusion_release
subroutine, public exclusion_release(exclusions)
Release exclusion type.
Definition: exclusion_types.F:42
fist_efield_types
Definition: fist_efield_types.F:12
fist_energy_types
Definition: fist_energy_types.F:13
fist_energy_types::deallocate_fist_energy
subroutine, public deallocate_fist_energy(fist_energy)
Deallocate a Fist energy data structure.
Definition: fist_energy_types.F:66
fist_environment_types
Definition: fist_environment_types.F:15
fist_environment_types::fist_env_release
subroutine, public fist_env_release(fist_env)
releases the given fist_env (see doc/ReferenceCounting.html)
Definition: fist_environment_types.F:427
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_environment_types::fist_env_create
subroutine, public fist_env_create(fist_env, para_env)
allocates and intitializes a fist_env
Definition: fist_environment_types.F:413
fist_environment_types::fist_env_set
subroutine, public fist_env_set(fist_env, atomic_kind_set, particle_set, ewald_pw, local_particles, local_molecules, molecule_kind_set, molecule_set, cell_ref, ewald_env, fist_nonbond_env, thermo, subsys, qmmm, qmmm_env, input, shell_model, shell_model_ad, exclusions, efield)
Set the FIST environment.
Definition: fist_environment_types.F:277
fist_nonbond_env_types
Definition: fist_nonbond_env_types.F:13
fist_nonbond_env_types::fist_nonbond_env_release
subroutine, public fist_nonbond_env_release(fist_nonbond_env)
releases the given fist_nonbond_env (see doc/ReferenceCounting.html)
Definition: fist_nonbond_env_types.F:512
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_retain
subroutine, public section_vals_retain(section_vals)
retains the given section values (see doc/ReferenceCounting.html)
Definition: input_section_types.F:631
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition: input_section_types.F:646
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
message_passing::mp_para_env_release
subroutine, public mp_para_env_release(para_env)
releases the para object (to be called when you don't want anymore the shared copy of this object)
Definition: message_passing.F:2027
molecule_kind_list_types
represent a simple array based list of the given type
Definition: molecule_kind_list_types.F:15
molecule_kind_list_types::molecule_kind_list_create
subroutine, public molecule_kind_list_create(list, els_ptr, owns_els, n_els)
creates a list
Definition: molecule_kind_list_types.F:79
molecule_kind_list_types::molecule_kind_list_release
subroutine, public molecule_kind_list_release(list)
releases a list (see doc/ReferenceCounting.html)
Definition: molecule_kind_list_types.F:128
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition: molecule_kind_types.F:16
molecule_list_types
represent a simple array based list of the given type
Definition: molecule_list_types.F:15
molecule_list_types::molecule_list_create
subroutine, public molecule_list_create(list, els_ptr, owns_els, n_els)
creates a list
Definition: molecule_list_types.F:80
molecule_list_types::molecule_list_release
subroutine, public molecule_list_release(list)
releases a list (see doc/ReferenceCounting.html)
Definition: molecule_list_types.F:129
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_list_types
represent a simple array based list of the given type
Definition: particle_list_types.F:15
particle_list_types::particle_list_create
subroutine, public particle_list_create(list, els_ptr, owns_els, n_els)
creates a list
Definition: particle_list_types.F:80
particle_list_types::particle_list_release
subroutine, public particle_list_release(list)
releases a list (see doc/ReferenceCounting.html)
Definition: particle_list_types.F:129
particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19
qmmm_types_low
Definition: qmmm_types_low.F:13
qmmm_types_low::qmmm_env_mm_create
subroutine, public qmmm_env_mm_create(qmmm_env)
...
Definition: qmmm_types_low.F:259
qmmm_types_low::qmmm_env_mm_release
subroutine, public qmmm_env_mm_release(qmmm_env)
releases the given qmmm_env (see doc/ReferenceCounting.html)
Definition: qmmm_types_low.F:281
fist_efield_types::fist_efield_type
Definition: fist_efield_types.F:25