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embed_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
8MODULE embed_types
9 USE atomic_kind_list_types, ONLY: atomic_kind_list_create,&
10 atomic_kind_list_release,&
11 atomic_kind_list_type
12 USE atomic_kind_types, ONLY: atomic_kind_type
13 USE cell_types, ONLY: cell_release,&
14 cell_retain,&
15 cell_type
16 USE cp_fm_types, ONLY: cp_fm_type
17 USE cp_log_handling, ONLY: cp_logger_p_type,&
18 cp_logger_release
19 USE cp_result_types, ONLY: cp_result_type
20 USE cp_subsys_types, ONLY: cp_subsys_get,&
21 cp_subsys_release,&
22 cp_subsys_set,&
23 cp_subsys_type
24 USE distribution_1d_types, ONLY: distribution_1d_type
25 USE input_section_types, ONLY: section_vals_release,&
26 section_vals_retain,&
27 section_vals_type
28 USE kinds, ONLY: dp
29 USE lri_environment_types, ONLY: lri_kind_type
30 USE message_passing, ONLY: mp_para_env_p_type,&
31 mp_para_env_release,&
32 mp_para_env_type
33 USE molecule_kind_list_types, ONLY: molecule_kind_list_create,&
34 molecule_kind_list_release,&
35 molecule_kind_list_type
36 USE molecule_kind_types, ONLY: molecule_kind_type
37 USE molecule_list_types, ONLY: molecule_list_create,&
38 molecule_list_release,&
39 molecule_list_type
40 USE molecule_types, ONLY: molecule_type
41 USE particle_list_types, ONLY: particle_list_create,&
42 particle_list_release,&
43 particle_list_type
44 USE particle_types, ONLY: particle_type
45 USE pw_types, ONLY: pw_r3d_rs_type
46#include "./base/base_uses.f90"
47
48 IMPLICIT NONE
49 PRIVATE
50 PUBLIC :: opt_embed_pot_type, opt_dmfet_pot_type, embed_env_type
51
52! *** Public subroutines ***
53
54 PUBLIC :: get_embed_env, &
55 set_embed_env, &
56 embed_env_create, &
57 embed_env_release
58
59 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
60 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'embed_types'
61
62! **************************************************************************************************
63!> \brief Type containing main data for embedding potential optimization
64!> \author Vladimir Rybkin
65! **************************************************************************************************
66
67 TYPE opt_embed_pot_type
68 TYPE(cp_fm_type), POINTER :: embed_pot_coef => null(), embed_pot_grad => null(), &
69 prev_step => null(), step => null(), embed_pot_hess => null(), &
70 prev_embed_pot_coef => null(), prev_embed_pot_grad => null(), &
71 prev_embed_pot_hess => null(), kinetic_mat => null()
72 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: w_func, max_diff, int_diff, int_diff_square, &
73 max_grid_step, max_subsys_dens_diff
74 INTEGER :: n_iter = -1, i_iter = -1, dimen_aux = -1, &
75 last_accepted = -1, dimen_var_aux = -1
76 REAL(kind=dp) :: lambda = 0.0_dp, allowed_decrease = 0.0_dp, &
77 max_trad = 0.0_dp, min_trad = 0.0_dp, &
78 grad_norm = 0.0_dp, vw_cutoff = 0.0_dp, &
79 vw_smooth_cutoff_range = 0.0_dp, eta = 0.0_dp
80 TYPE(pw_r3d_rs_type), POINTER :: const_pot => null(), prev_embed_pot => null(), &
81 prev_spin_embed_pot => null(), pot_diff => null()
82 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: prev_grid_grad => null(), prev_grid_pot => null(), &
83 prev_subsys_dens => null(), v_w => null()
84 REAL(kind=dp) :: reg_term = 0.0_dp, trust_rad = 0.0_dp, &
85 conv_max = 0.0_dp, conv_int = 0.0_dp, &
86 conv_max_spin = 0.0_dp, conv_int_spin = 0.0_dp, step_len = 0.0_dp
87 LOGICAL :: accept_step = .false., newton_step = .false., &
88 level_shift = .false., steep_desc = .false., &
89 add_const_pot = .false., converged = .false., read_embed_pot = .false., &
90 read_embed_pot_cube = .false., change_spin = .false., &
91 open_shell_embed = .false., &
92 grid_opt = .false., leeuwen = .false., fab = .false., &
93 coulomb_guess = .false., fermi_amaldi = .false., &
94 diff_guess = .false.
95 INTEGER, ALLOCATABLE, DIMENSION(:) :: all_nspins
96 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri => null() ! Needed to store integrals
97
98 END TYPE opt_embed_pot_type
99
100! **************************************************************************************************
101!> \brief Type containing main data for matrix embedding potential optimization
102!> \author Vladimir Rybkin
103! **************************************************************************************************
104
105 TYPE opt_dmfet_pot_type
106 TYPE(cp_fm_type), POINTER :: dmfet_pot => null(), dm_1 => null(), dm_2 => null(), &
107 dm_total => null(), dm_diff => null(), &
108 dmfet_pot_beta => null(), dm_total_beta => null(), &
109 dm_diff_beta => null(), dm_subsys => null(), dm_subsys_beta => null()
110 REAL(kind=dp) :: trust_rad = 0.0_dp, conv_max = 0.0_dp, &
111 conv_int = 0.0_dp, conv_max_beta = 0.0_dp, &
112 conv_int_beta = 0.0_dp
113 LOGICAL :: accept_step = .false., converged = .false., &
114 read_dmfet_pot = .false., &
115 change_spin = .false., open_shell_embed = .false.
116 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: w_func, max_diff, int_diff
117 INTEGER :: n_iter = -1, i_iter = -1, last_accepted = -1
118 INTEGER, ALLOCATABLE, DIMENSION(:) :: all_nspins
119
120 END TYPE opt_dmfet_pot_type
121
122! **************************************************************************************************
123!> \brief Embedding environment type
124!> \author Vladimir Rybkin
125! **************************************************************************************************
126
127 TYPE embed_env_type
128 TYPE(cell_type), POINTER :: cell_ref => null()
129 TYPE(mp_para_env_type), POINTER :: para_env => null()
130 TYPE(cp_subsys_type), POINTER :: subsys => null()
131 TYPE(section_vals_type), POINTER :: input => null()
132 REAL(kind=dp), DIMENSION(:), POINTER :: energies => null()
133 ! Parallelization of multiple force_eval
134 INTEGER :: ngroups = -1
135 INTEGER, DIMENSION(:), POINTER :: group_distribution => null()
136 TYPE(mp_para_env_p_type), DIMENSION(:), POINTER :: sub_para_env => null()
137 TYPE(cp_logger_p_type), DIMENSION(:), POINTER :: sub_logger => null()
138 ! Densities from sunbsystem
139 REAL(kind=dp) :: pot_energy = 0.0_dp
140 END TYPE embed_env_type
141
142CONTAINS
143
144! **************************************************************************************************
145!> \brief Get the embed environment.
146!> \param embed_env ...
147!> \param atomic_kind_set ...
148!> \param particle_set ...
149!> \param local_particles ...
150!> \param local_molecules ...
151!> \param molecule_kind_set ...
152!> \param molecule_set ...
153!> \param cell ...
154!> \param cell_ref ...
155!> \param para_env ...
156!> \param sub_para_env ...
157!> \param subsys ...
158!> \param input ...
159!> \param results ...
160!> \param pot_energy ...
161! **************************************************************************************************
162 SUBROUTINE get_embed_env(embed_env, atomic_kind_set, particle_set, &
163 local_particles, local_molecules, molecule_kind_set, &
164 molecule_set, cell, cell_ref, &
165 para_env, sub_para_env, subsys, &
166 input, results, pot_energy)
167
168 TYPE(embed_env_type), INTENT(IN) :: embed_env
169 TYPE(atomic_kind_type), OPTIONAL, POINTER :: atomic_kind_set(:)
170 TYPE(particle_type), OPTIONAL, POINTER :: particle_set(:)
171 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
172 TYPE(molecule_kind_type), OPTIONAL, POINTER :: molecule_kind_set(:)
173 TYPE(molecule_type), OPTIONAL, POINTER :: molecule_set(:)
174 TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
175 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
176 TYPE(mp_para_env_p_type), DIMENSION(:), OPTIONAL, &
177 POINTER :: sub_para_env
178 TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
179 TYPE(section_vals_type), OPTIONAL, POINTER :: input
180 TYPE(cp_result_type), OPTIONAL, POINTER :: results
181 REAL(kind=dp), OPTIONAL :: pot_energy
182
183 TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
184 TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
185 TYPE(molecule_list_type), POINTER :: molecules
186 TYPE(particle_list_type), POINTER :: particles
187
188 NULLIFY (atomic_kinds, particles, molecules, molecule_kinds)
189 cpassert(ASSOCIATED(embed_env%subsys))
190
191 IF (PRESENT(input)) input => embed_env%input
192 IF (PRESENT(cell_ref)) cell_ref => embed_env%cell_ref
193 IF (PRESENT(para_env)) para_env => embed_env%para_env
194 IF (PRESENT(sub_para_env)) sub_para_env => embed_env%sub_para_env
195 IF (PRESENT(subsys)) subsys => embed_env%subsys
196 CALL cp_subsys_get(embed_env%subsys, &
197 atomic_kinds=atomic_kinds, &
198 local_molecules=local_molecules, &
199 local_particles=local_particles, &
200 particles=particles, &
201 molecule_kinds=molecule_kinds, &
202 molecules=molecules, &
203 results=results, &
204 cell=cell)
205 IF (PRESENT(atomic_kind_set)) atomic_kind_set => atomic_kinds%els
206 IF (PRESENT(particle_set)) particle_set => particles%els
207 IF (PRESENT(molecule_kind_set)) molecule_kind_set => molecule_kinds%els
208 IF (PRESENT(molecule_set)) molecule_set => molecules%els
209 IF (PRESENT(pot_energy)) pot_energy = embed_env%pot_energy
210
211 END SUBROUTINE get_embed_env
212
213! **************************************************************************************************
214!> \brief ...
215!> \param embed_env ...
216!> \param atomic_kind_set ...
217!> \param particle_set ...
218!> \param local_particles ...
219!> \param local_molecules ...
220!> \param molecule_kind_set ...
221!> \param molecule_set ...
222!> \param cell_ref ...
223!> \param subsys ...
224!> \param input ...
225!> \param sub_para_env ...
226! **************************************************************************************************
227 SUBROUTINE set_embed_env(embed_env, atomic_kind_set, particle_set, &
228 local_particles, local_molecules, molecule_kind_set, &
229 molecule_set, cell_ref, subsys, &
230 input, sub_para_env)
231
232 TYPE(embed_env_type), INTENT(INOUT) :: embed_env
233 TYPE(atomic_kind_type), OPTIONAL, POINTER :: atomic_kind_set(:)
234 TYPE(particle_type), OPTIONAL, POINTER :: particle_set(:)
235 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
236 TYPE(molecule_kind_type), OPTIONAL, POINTER :: molecule_kind_set(:)
237 TYPE(molecule_type), OPTIONAL, POINTER :: molecule_set(:)
238 TYPE(cell_type), OPTIONAL, POINTER :: cell_ref
239 TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
240 TYPE(section_vals_type), OPTIONAL, POINTER :: input
241 TYPE(mp_para_env_p_type), DIMENSION(:), OPTIONAL, &
242 POINTER :: sub_para_env
243
244 TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
245 TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
246 TYPE(molecule_list_type), POINTER :: molecules
247 TYPE(particle_list_type), POINTER :: particles
248
249 IF (PRESENT(cell_ref)) THEN
250 CALL cell_retain(cell_ref)
251 CALL cell_release(embed_env%cell_ref)
252 embed_env%cell_ref => cell_ref
253 END IF
254 IF (PRESENT(input)) THEN
255 CALL section_vals_retain(input)
256 CALL section_vals_release(embed_env%input)
257 embed_env%input => input
258 END IF
259 IF (PRESENT(subsys)) THEN
260 IF (ASSOCIATED(embed_env%subsys)) THEN
261 IF (.NOT. ASSOCIATED(embed_env%subsys, subsys)) THEN
262 CALL cp_subsys_release(embed_env%subsys)
263 END IF
264 END IF
265 embed_env%subsys => subsys
266 END IF
267 IF (PRESENT(sub_para_env)) THEN
268 embed_env%sub_para_env => sub_para_env
269 END IF
270 IF (PRESENT(atomic_kind_set)) THEN
271 CALL atomic_kind_list_create(atomic_kinds, &
272 els_ptr=atomic_kind_set)
273 CALL cp_subsys_set(embed_env%subsys, &
274 atomic_kinds=atomic_kinds)
275 CALL atomic_kind_list_release(atomic_kinds)
276 END IF
277 IF (PRESENT(particle_set)) THEN
278 CALL particle_list_create(particles, &
279 els_ptr=particle_set)
280 CALL cp_subsys_set(embed_env%subsys, &
281 particles=particles)
282 CALL particle_list_release(particles)
283 END IF
284 IF (PRESENT(local_particles)) THEN
285 CALL cp_subsys_set(embed_env%subsys, &
286 local_particles=local_particles)
287 END IF
288 IF (PRESENT(local_molecules)) THEN
289 CALL cp_subsys_set(embed_env%subsys, &
290 local_molecules=local_molecules)
291 END IF
292 IF (PRESENT(molecule_kind_set)) THEN
293 CALL molecule_kind_list_create(molecule_kinds, els_ptr=molecule_kind_set)
294 CALL cp_subsys_set(embed_env%subsys, molecule_kinds=molecule_kinds)
295 CALL molecule_kind_list_release(molecule_kinds)
296 END IF
297 IF (PRESENT(molecule_set)) THEN
298 CALL molecule_list_create(molecules, els_ptr=molecule_set)
299 CALL cp_subsys_set(embed_env%subsys, molecules=molecules)
300 CALL molecule_list_release(molecules)
301 END IF
302
303 END SUBROUTINE set_embed_env
304
305! **************************************************************************************************
306!> \brief ...
307!> \param embed_env ...
308!> \param para_env the parallel environment for the qs_env
309!> \author Vladimir Rybkin 02.2018
310! **************************************************************************************************
311 SUBROUTINE embed_env_create(embed_env, para_env)
312 TYPE(embed_env_type), INTENT(OUT) :: embed_env
313 TYPE(mp_para_env_type), INTENT(IN), TARGET :: para_env
314
315 embed_env%para_env => para_env
316 CALL embed_env%para_env%retain()
317
318 END SUBROUTINE embed_env_create
319
320! **************************************************************************************************
321!> \brief ...
322!> \param embed_env ...
323!> \author Vladimir Rybkin 02.2018
324! **************************************************************************************************
325 SUBROUTINE embed_env_release(embed_env)
326 TYPE(embed_env_type), INTENT(INOUT) :: embed_env
327
328 INTEGER :: i, ngroups
329
330 ngroups = embed_env%ngroups
331 DO i = 1, ngroups
332 IF (ASSOCIATED(embed_env%sub_para_env(i)%para_env)) THEN
333 CALL cp_logger_release(embed_env%sub_logger(i)%p)
334 CALL mp_para_env_release(embed_env%sub_para_env(i)%para_env)
335 END IF
336 END DO
337 DEALLOCATE (embed_env%sub_para_env)
338 DEALLOCATE (embed_env%sub_logger)
339 DEALLOCATE (embed_env%energies)
340 CALL cell_release(embed_env%cell_ref)
341 CALL mp_para_env_release(embed_env%para_env)
342 CALL cp_subsys_release(embed_env%subsys)
343 CALL section_vals_release(embed_env%input)
344 IF (ASSOCIATED(embed_env%group_distribution)) THEN
345 DEALLOCATE (embed_env%group_distribution)
346 END IF
347
348 END SUBROUTINE embed_env_release
349
350END MODULE embed_types
351
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_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_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_logger_release
subroutine, public cp_logger_release(logger)
releases this logger
Definition cp_log_handling.F:423
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
embed_types
Definition embed_types.F:8
embed_types::get_embed_env
subroutine, public get_embed_env(embed_env, atomic_kind_set, particle_set, local_particles, local_molecules, molecule_kind_set, molecule_set, cell, cell_ref, para_env, sub_para_env, subsys, input, results, pot_energy)
Get the embed environment.
Definition embed_types.F:167
embed_types::embed_env_create
subroutine, public embed_env_create(embed_env, para_env)
...
Definition embed_types.F:312
embed_types::set_embed_env
subroutine, public set_embed_env(embed_env, atomic_kind_set, particle_set, local_particles, local_molecules, molecule_kind_set, molecule_set, cell_ref, subsys, input, sub_para_env)
...
Definition embed_types.F:231
embed_types::embed_env_release
subroutine, public embed_env_release(embed_env)
...
Definition embed_types.F:326
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
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
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
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
pw_types
Definition pw_types.F:24
atomic_kind_list_types::atomic_kind_list_type
represent a list of objects
Definition atomic_kind_list_types.F:45
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
cp_log_handling::cp_logger_p_type
Definition cp_log_handling.F:152
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
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
embed_types::embed_env_type
Embedding environment type.
Definition embed_types.F:127
embed_types::opt_dmfet_pot_type
Type containing main data for matrix embedding potential optimization.
Definition embed_types.F:105
embed_types::opt_embed_pot_type
Type containing main data for embedding potential optimization.
Definition embed_types.F:67
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
lri_environment_types::lri_kind_type
Definition lri_environment_types.F:330
message_passing::mp_para_env_p_type
represent a pointer to a para env (to build arrays)
Definition message_passing.F:780
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_kind_list_types::molecule_kind_list_type
represent a list of objects
Definition molecule_kind_list_types.F:45
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161
molecule_list_types::molecule_list_type
represent a list of objects
Definition molecule_list_types.F:46
molecule_types::molecule_type
Definition molecule_types.F:110
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
pw_types::pw_r3d_rs_type
Definition pw_types.F:62