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eip_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 !> \brief The environment for the empirical interatomic potential methods.
10 !> \par History
11 !> 03.2006 initial create [tdk]
12 !> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
13 ! **************************************************************************************************
14 MODULE eip_environment_types
15  USE atomic_kind_list_types, ONLY: atomic_kind_list_create,&
16  atomic_kind_list_release,&
17  atomic_kind_list_type
18  USE atomic_kind_types, ONLY: atomic_kind_type
19  USE cell_types, ONLY: cell_release,&
20  cell_retain,&
21  cell_type
22  USE cp_subsys_types, ONLY: cp_subsys_get,&
23  cp_subsys_release,&
24  cp_subsys_set,&
25  cp_subsys_type
26  USE distribution_1d_types, ONLY: distribution_1d_type
27  USE input_section_types, ONLY: section_vals_release,&
28  section_vals_type
29  USE kinds, ONLY: dp
30  USE molecule_kind_list_types, ONLY: molecule_kind_list_create,&
31  molecule_kind_list_release,&
32  molecule_kind_list_type
33  USE molecule_kind_types, ONLY: molecule_kind_type
34  USE molecule_list_types, ONLY: molecule_list_create,&
35  molecule_list_release,&
36  molecule_list_type
37  USE molecule_types, ONLY: molecule_type
38  USE particle_list_types, ONLY: particle_list_create,&
39  particle_list_release,&
40  particle_list_type
41  USE particle_types, ONLY: particle_type
42  USE virial_types, ONLY: virial_type
43 #include "./base/base_uses.f90"
44 
45  IMPLICIT NONE
46  PRIVATE
47 
48  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'eip_environment_types'
49 
50  ! *** Public data types ***
51  PUBLIC :: eip_environment_type
52 
53  ! *** Public subroutines ***
54  PUBLIC :: eip_env_release, &
55  eip_env_set, &
56  eip_env_get, &
57  eip_env_create
58 
59 ! **************************************************************************************************
60 !> \brief The empirical interatomic potential environment
61 !> \param eip_model Specifies which EIP model is in use.
62 !> \param eip_kinetic_energy The EIP kinetic energy
63 !> \param eip_potential_energy The EIP potential energy
64 !> \param eip_energy The total eip energy
65 !> \param eip_energy_var Variance of the energy/atom
66 !> \param eip_forces The final eip forces [eV/A]
67 !> \param coord_avg The average coordination number
68 !> \param coord_var The variance of the coordination number
69 !> \param count Counts how often the empirical interatomic potential function
70 !> is called. Don't ask why this is a real!
71 !> \param subsystem the particles, molecules,... of this environment
72 !> \param eip_input Pointer to the EIP input section
73 !> \param force_env_input Pointer to the force_env input section
74 !> \param cell The simulation cell
75 !> \param cell_ref The reference simulation cell
76 !> \param use_ref_cell Logical which indicates if reference
77 !> simulation cell is used
78 !> \param virial Dummy virial pointer
79 !> \par History
80 !> 03.2006 initial create [tdk]
81 !> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
82 ! **************************************************************************************************
83  TYPE eip_environment_type
84  INTEGER :: eip_model = 0
85  REAL(KIND=dp) :: eip_energy = 0.0_dp, &
86  eip_kinetic_energy = 0.0_dp, &
87  eip_potential_energy = 0.0_dp, &
88  eip_energy_var = 0.0_dp
89  REAL(KIND=dp), DIMENSION(:, :), POINTER :: eip_forces => null()
90  REAL(KIND=dp) :: coord_avg = 0.0_dp, &
91  coord_var = 0.0_dp, &
92  count = 0.0_dp
93  TYPE(cp_subsys_type), POINTER :: subsys => null()
94  TYPE(section_vals_type), POINTER :: eip_input => null(), &
95  force_env_input => null()
96  TYPE(cell_type), POINTER :: cell_ref => null()
97  LOGICAL :: use_ref_cell = .false.
98  END TYPE eip_environment_type
99 
100 CONTAINS
101 
102 ! **************************************************************************************************
103 !> \brief Releases the given eip environment (see doc/ReferenceCounting.html)
104 !> \param eip_env The eip environment to release
105 !> \par History
106 !> 03.2006 initial create [tdk]
107 !> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
108 ! **************************************************************************************************
109  SUBROUTINE eip_env_release(eip_env)
110 
111  TYPE(eip_environment_type), INTENT(INOUT) :: eip_env
112 
113  IF (ASSOCIATED(eip_env%eip_forces)) THEN
114  DEALLOCATE (eip_env%eip_forces)
115  END IF
116  IF (ASSOCIATED(eip_env%subsys)) THEN
117  CALL cp_subsys_release(eip_env%subsys)
118  END IF
119  IF (ASSOCIATED(eip_env%subsys)) THEN
120  CALL cp_subsys_release(eip_env%subsys)
121  END IF
122  !IF (ASSOCIATED(eip_env%eip_input)) THEN
123  ! CALL section_vals_release(eip_env%eip_input)
124  !END IF
125  !IF (ASSOCIATED(eip_env%force_env_input)) THEN
126  ! CALL section_vals_release(eip_env%force_env_input)
127  !END IF
128  IF (ASSOCIATED(eip_env%cell_ref)) THEN
129  CALL cell_release(eip_env%cell_ref)
130  END IF
131  END SUBROUTINE eip_env_release
132 
133 ! **************************************************************************************************
134 !> \brief Returns various attributes of the eip environment
135 !> \param eip_env The enquired eip environment
136 !> \param eip_model Specifies which EIP model is in use.
137 !> \param eip_energy The total eip energy
138 !> \param eip_energy_var Variance of the energy/atom
139 !> \param eip_forces The final eip forces [eV/A]
140 !> \param coord_avg The average coordination number
141 !> \param coord_var The variance of the coordination number
142 !> \param count Counts how often the empirical interatomic potential function
143 !> is called. Don't ask why this is a real!
144 !> \param subsys the particles, molecules,... of this environment
145 !> \param atomic_kind_set The set of all atomic kinds involved
146 !> \param particle_set The set of all particles
147 !> \param local_particles All particles on this particular node
148 !> \param molecule_kind_set The set of all different molecule kinds involved
149 !> \param molecule_set The set of all molecules
150 !> \param local_molecules All molecules on this particular node
151 !> \param eip_input the pointer to the EIP input section
152 !> \param force_env_input Pointer to the force_env input section
153 !> \param cell The simulation cell
154 !> \param cell_ref The reference simulation cell
155 !> \param use_ref_cell Logical which indicates if reference
156 !> simulation cell is used
157 !> \param eip_kinetic_energy The EIP kinetic energy
158 !> \param eip_potential_energy The EIP potential energy
159 !> \param virial Dummy virial pointer
160 !>
161 !> For possible missing arguments see the attributes of
162 !> eip_environment_type
163 !> \par History
164 !> 03.2006 initial create [tdk]
165 !> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
166 ! **************************************************************************************************
167  SUBROUTINE eip_env_get(eip_env, eip_model, eip_energy, eip_energy_var, &
168  eip_forces, coord_avg, coord_var, count, subsys, &
169  atomic_kind_set, particle_set, local_particles, &
170  molecule_kind_set, molecule_set, local_molecules, &
171  eip_input, force_env_input, cell, cell_ref, &
172  use_ref_cell, eip_kinetic_energy, eip_potential_energy, &
173  virial)
174 
175  TYPE(eip_environment_type), INTENT(IN) :: eip_env
176  INTEGER, INTENT(OUT), OPTIONAL :: eip_model
177  REAL(kind=dp), INTENT(OUT), OPTIONAL :: eip_energy, eip_energy_var
178  REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: eip_forces
179  REAL(kind=dp), INTENT(OUT), OPTIONAL :: coord_avg, coord_var, count
180  TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
181  TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
182  POINTER :: atomic_kind_set
183  TYPE(particle_type), DIMENSION(:), OPTIONAL, &
184  POINTER :: particle_set
185  TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles
186  TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
187  POINTER :: molecule_kind_set
188  TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
189  POINTER :: molecule_set
190  TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_molecules
191  TYPE(section_vals_type), OPTIONAL, POINTER :: eip_input, force_env_input
192  TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
193  LOGICAL, INTENT(OUT), OPTIONAL :: use_ref_cell
194  REAL(kind=dp), INTENT(OUT), OPTIONAL :: eip_kinetic_energy, eip_potential_energy
195  TYPE(virial_type), OPTIONAL, POINTER :: virial
196 
197  TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
198  TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
199  TYPE(molecule_list_type), POINTER :: molecules
200  TYPE(particle_list_type), POINTER :: particles
201 
202 ! ------------------------------------------------------------------------
203 
204  NULLIFY (atomic_kinds, particles, molecules, molecule_kinds)
205 
206  IF (PRESENT(eip_model)) eip_model = eip_env%eip_model
207  IF (PRESENT(eip_kinetic_energy)) THEN
208  eip_kinetic_energy = eip_env%eip_kinetic_energy
209  END IF
210  IF (PRESENT(eip_potential_energy)) THEN
211  eip_potential_energy = eip_env%eip_potential_energy
212  END IF
213  IF (PRESENT(eip_energy)) eip_energy = eip_env%eip_energy
214  IF (PRESENT(eip_energy_var)) eip_energy_var = eip_env%eip_energy_var
215  IF (PRESENT(eip_forces)) eip_forces = eip_env%eip_forces
216  IF (PRESENT(coord_avg)) coord_avg = eip_env%coord_avg
217  IF (PRESENT(coord_var)) coord_var = eip_env%coord_var
218  IF (PRESENT(count)) count = eip_env%count
219  IF (PRESENT(subsys)) subsys => eip_env%subsys
220  CALL cp_subsys_get(eip_env%subsys, &
221  atomic_kinds=atomic_kinds, &
222  particles=particles, &
223  molecule_kinds=molecule_kinds, &
224  molecules=molecules, &
225  local_molecules=local_molecules, &
226  local_particles=local_particles, &
227  virial=virial, &
228  cell=cell)
229  IF (PRESENT(atomic_kind_set)) atomic_kind_set => atomic_kinds%els
230  IF (PRESENT(particle_set)) particle_set => particles%els
231  IF (PRESENT(molecule_kind_set)) molecule_kind_set => molecule_kinds%els
232  IF (PRESENT(molecule_set)) molecule_set => molecules%els
233 
234  IF (PRESENT(eip_input)) eip_input => eip_env%eip_input
235  IF (PRESENT(force_env_input)) force_env_input => eip_env%force_env_input
236  IF (PRESENT(cell_ref)) cell_ref => eip_env%cell_ref
237  IF (PRESENT(use_ref_cell)) use_ref_cell = eip_env%use_ref_cell
238 
239  END SUBROUTINE eip_env_get
240 
241 ! **************************************************************************************************
242 !> \brief Sets various attributes of the eip environment
243 !> \param eip_env The enquired eip environment
244 !> \param eip_model Specifies which EIP model is in use
245 !> \param eip_energy The total eip energy
246 !> \param eip_energy_var Variance of the energy/atom
247 !> \param eip_forces The final eip forces [eV/A]
248 !> \param coord_avg The average coordination number
249 !> \param coord_var The variance of the coordination number
250 !> \param count Counts how often the empirical interatomic potential function
251 !> is called. Don't ask why this is a real!
252 !> \param subsys the particles, molecules,... of this environment
253 !> \param atomic_kind_set The set of all atomic kinds involved
254 !> \param particle_set The set of all particles
255 !> \param local_particles All particles on this particular node
256 !> \param molecule_kind_set The set of all different molecule kinds involved
257 !> \param molecule_set The set of all molecules
258 !> \param local_molecules All molecules on this particular node
259 !> \param eip_input the pointer to the EIP input section
260 !> \param force_env_input Pointer to the force_env input section
261 !> \param cell_ref The reference simulation cell
262 !> \param use_ref_cell Logical which indicates if reference
263 !> simulation cell is used
264 !> \param eip_kinetic_energy The EIP kinetic energy
265 !> \param eip_potential_energy The EIP potential energy
266 !> \par History
267 !> 03.2006 initial create [tdk]
268 !> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
269 !> \note
270 !> For possible missing arguments see the attributes of eip_environment_type
271 ! **************************************************************************************************
272  SUBROUTINE eip_env_set(eip_env, eip_model, eip_energy, eip_energy_var, &
273  eip_forces, coord_avg, coord_var, count, subsys, &
274  atomic_kind_set, particle_set, local_particles, &
275  molecule_kind_set, molecule_set, local_molecules, &
276  eip_input, force_env_input, cell_ref, &
277  use_ref_cell, eip_kinetic_energy, eip_potential_energy)
278 
279  TYPE(eip_environment_type), INTENT(INOUT) :: eip_env
280  INTEGER, INTENT(IN), OPTIONAL :: eip_model
281  REAL(kind=dp), INTENT(IN), OPTIONAL :: eip_energy, eip_energy_var
282  REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: eip_forces
283  REAL(kind=dp), INTENT(IN), OPTIONAL :: coord_avg, coord_var, count
284  TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
285  TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
286  POINTER :: atomic_kind_set
287  TYPE(particle_type), DIMENSION(:), OPTIONAL, &
288  POINTER :: particle_set
289  TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles
290  TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
291  POINTER :: molecule_kind_set
292  TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
293  POINTER :: molecule_set
294  TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_molecules
295  TYPE(section_vals_type), OPTIONAL, POINTER :: eip_input, force_env_input
296  TYPE(cell_type), OPTIONAL, POINTER :: cell_ref
297  LOGICAL, INTENT(IN), OPTIONAL :: use_ref_cell
298  REAL(kind=dp), INTENT(IN), OPTIONAL :: eip_kinetic_energy, eip_potential_energy
299 
300  TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
301  TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
302  TYPE(molecule_list_type), POINTER :: molecules
303  TYPE(particle_list_type), POINTER :: particles
304 
305  IF (PRESENT(eip_model)) eip_env%eip_model = eip_model
306  IF (PRESENT(eip_kinetic_energy)) THEN
307  eip_env%eip_kinetic_energy = eip_kinetic_energy
308  END IF
309  IF (PRESENT(eip_potential_energy)) THEN
310  eip_env%eip_potential_energy = eip_potential_energy
311  END IF
312  IF (PRESENT(eip_energy)) eip_env%eip_energy = eip_energy
313  IF (PRESENT(eip_energy_var)) eip_env%eip_energy_var = eip_energy_var
314  IF (PRESENT(eip_forces)) eip_env%eip_forces = eip_forces
315  IF (PRESENT(coord_avg)) eip_env%coord_avg = coord_avg
316  IF (PRESENT(coord_var)) eip_env%coord_var = coord_var
317  IF (PRESENT(count)) eip_env%count = count
318  IF (PRESENT(subsys)) THEN
319  IF (ASSOCIATED(eip_env%subsys)) THEN
320  IF (.NOT. ASSOCIATED(eip_env%subsys, subsys)) THEN
321  CALL cp_subsys_release(eip_env%subsys)
322  END IF
323  END IF
324  eip_env%subsys => subsys
325  END IF
326  IF (PRESENT(atomic_kind_set)) THEN
327  CALL atomic_kind_list_create(atomic_kinds, els_ptr=atomic_kind_set)
328  CALL cp_subsys_set(eip_env%subsys, atomic_kinds=atomic_kinds)
329  CALL atomic_kind_list_release(atomic_kinds)
330  END IF
331  IF (PRESENT(particle_set)) THEN
332  CALL particle_list_create(particles, els_ptr=particle_set)
333  CALL cp_subsys_set(eip_env%subsys, particles=particles)
334  CALL particle_list_release(particles)
335  END IF
336  IF (PRESENT(molecule_kind_set)) THEN
337  CALL molecule_kind_list_create(molecule_kinds, els_ptr=molecule_kind_set)
338  CALL cp_subsys_set(eip_env%subsys, molecule_kinds=molecule_kinds)
339  CALL molecule_kind_list_release(molecule_kinds)
340  END IF
341  IF (PRESENT(molecule_set)) THEN
342  CALL molecule_list_create(molecules, els_ptr=molecule_set)
343  CALL cp_subsys_set(eip_env%subsys, molecules=molecules)
344  CALL molecule_list_release(molecules)
345  END IF
346  IF (PRESENT(local_particles)) THEN
347  CALL cp_subsys_set(eip_env%subsys, local_particles=local_particles)
348  END IF
349  IF (PRESENT(local_molecules)) THEN
350  CALL cp_subsys_set(eip_env%subsys, local_molecules=local_molecules)
351  END IF
352 
353  IF (PRESENT(eip_input)) eip_env%eip_input => eip_input
354  IF (PRESENT(force_env_input)) THEN
355  eip_env%force_env_input => force_env_input
356  END IF
357  IF (PRESENT(cell_ref)) THEN
358  CALL cell_retain(cell_ref)
359  CALL cell_release(eip_env%cell_ref)
360  eip_env%cell_ref => cell_ref
361  END IF
362  IF (PRESENT(use_ref_cell)) eip_env%use_ref_cell = use_ref_cell
363  END SUBROUTINE eip_env_set
364 
365 ! **************************************************************************************************
366 !> \brief Reinitializes the eip environment
367 !> \param eip_env The eip environment to be reinitialized
368 !> \par History
369 !> 03.2006 initial create [tdk]
370 !> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
371 ! **************************************************************************************************
372  SUBROUTINE eip_env_clear(eip_env)
373 
374  TYPE(eip_environment_type), INTENT(INOUT) :: eip_env
375 
376  eip_env%eip_model = 0
377  eip_env%eip_kinetic_energy = 0.0_dp
378  eip_env%eip_potential_energy = 0.0_dp
379  eip_env%eip_energy = 0.0_dp
380  eip_env%eip_energy_var = 0.0_dp
381  eip_env%coord_avg = 0.0_dp
382  eip_env%coord_var = 0.0_dp
383  eip_env%count = 0.0_dp
384  IF (ASSOCIATED(eip_env%eip_forces)) THEN
385  eip_env%eip_forces(:, :) = 0.0_dp
386  END IF
387  IF (ASSOCIATED(eip_env%subsys)) THEN
388  CALL cp_subsys_release(eip_env%subsys)
389  END IF
390  IF (ASSOCIATED(eip_env%eip_input)) THEN
391  CALL section_vals_release(eip_env%eip_input)
392  END IF
393  IF (ASSOCIATED(eip_env%force_env_input)) THEN
394  CALL section_vals_release(eip_env%force_env_input)
395  END IF
396  IF (ASSOCIATED(eip_env%cell_ref)) THEN
397  CALL cell_release(eip_env%cell_ref)
398  END IF
399  END SUBROUTINE eip_env_clear
400 
401 ! **************************************************************************************************
402 !> \brief Creates the eip environment
403 !> \param eip_env The eip environment to be created
404 !> \par History
405 !> 03.2006 initial create [tdk]
406 !> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
407 ! **************************************************************************************************
408  SUBROUTINE eip_env_create(eip_env)
409 
410  TYPE(eip_environment_type), INTENT(OUT) :: eip_env
411 
412  NULLIFY (eip_env%eip_forces)
413  NULLIFY (eip_env%subsys)
414  NULLIFY (eip_env%eip_input)
415  NULLIFY (eip_env%force_env_input)
416  NULLIFY (eip_env%cell_ref)
417 
418  eip_env%use_ref_cell = .false.
419  CALL eip_env_clear(eip_env)
420  END SUBROUTINE eip_env_create
421 
422 END MODULE eip_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_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
eip_environment_types
The environment for the empirical interatomic potential methods.
Definition: eip_environment_types.F:14
eip_environment_types::eip_env_release
subroutine, public eip_env_release(eip_env)
Releases the given eip environment (see doc/ReferenceCounting.html)
Definition: eip_environment_types.F:110
eip_environment_types::eip_env_get
subroutine, public eip_env_get(eip_env, eip_model, eip_energy, eip_energy_var, eip_forces, coord_avg, coord_var, count, subsys, atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, eip_input, force_env_input, cell, cell_ref, use_ref_cell, eip_kinetic_energy, eip_potential_energy, virial)
Returns various attributes of the eip environment.
Definition: eip_environment_types.F:174
eip_environment_types::eip_env_create
subroutine, public eip_env_create(eip_env)
Creates the eip environment.
Definition: eip_environment_types.F:409
eip_environment_types::eip_env_set
subroutine, public eip_env_set(eip_env, eip_model, eip_energy, eip_energy_var, eip_forces, coord_avg, coord_var, count, subsys, atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, eip_input, force_env_input, cell_ref, use_ref_cell, eip_kinetic_energy, eip_potential_energy)
Sets various attributes of the eip environment.
Definition: eip_environment_types.F:278
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_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition: input_section_types.F:646
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
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
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
virial_types
Definition: virial_types.F:13