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tmc_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief module handles definition of the tree nodes for the global and
10!> the subtrees binary tree
11!> parent element
12!> / \
13!> accepted (acc) / \ not accepted (nacc)
14!> / \
15!> child child
16!> / \ / \
17!>
18!> tree creation assuming acceptance (acc) AND rejectance (nacc)
19!> of configuration
20!> if configuration is accepted: new configuration (child on acc) on basis
21!> of last configuration (one level up)
22!> if configuration is rejected: child on nacc on basis of last accepted
23!> element (last element which is on acc brach of its parent element)
24!> The global tree handles all configurations of different subtrees.
25!> The structure element "conf" is an array related to the temperature
26!> (sorted) and points to the subtree elements.
27!> \par History
28!> 11.2012 created [Mandes Schoenherr]
29!> \author Mandes
30! **************************************************************************************************
31
32MODULE tmc_types
33 USE cell_types, ONLY: cell_type
34 USE kinds, ONLY: default_path_length,&
35 default_string_length,&
36 dp
37 USE message_passing, ONLY: mp_para_env_release,&
38 mp_para_env_type
39 USE parallel_rng_types, ONLY: rng_stream_type
40 USE tmc_move_types, ONLY: tmc_move_type
41 USE tmc_stati, ONLY: task_type_mc
42 USE tmc_tree_types, ONLY: clean_list,&
43 elem_array_type,&
44 elem_list_type,&
45 global_tree_type
46#include "../base/base_uses.f90"
47
48 IMPLICIT NONE
49
50 PRIVATE
51
52 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tmc_types'
53
54 PUBLIC :: tmc_env_type, tmc_comp_set_type, tmc_param_type
55 PUBLIC :: tmc_env_create, tmc_env_release, &
56 tmc_master_env_create, tmc_master_env_release, &
57 tmc_worker_env_create, tmc_worker_env_release
58 PUBLIC :: tmc_atom_type
59 PUBLIC :: allocate_tmc_atom_type
60
61 ! global environment
62 TYPE tmc_env_type
63 TYPE(tmc_comp_set_type), POINTER :: tmc_comp_set => null()
64 TYPE(tmc_param_type), POINTER :: params => null()
65 TYPE(rng_stream_type), ALLOCATABLE :: rng_stream
66 TYPE(master_env_type), POINTER :: m_env => null()
67 TYPE(worker_env_type), POINTER :: w_env => null()
68 END TYPE tmc_env_type
69
70 ! structure for remembering the main values used for reordering MPI communicators
71 ! \param group_nr: the first group_ener_nr groups are for energy calculation,
72 ! then the Configurational Change groups,
73 ! the global master has group 0 and unused cores have negative group numbering
74 TYPE tmc_comp_set_type
75 INTEGER :: group_ener_size = 0
76 INTEGER :: group_ener_nr = 0
77 INTEGER :: group_cc_size = 0
78 INTEGER :: group_cc_nr = 0
79 INTEGER :: group_nr = 0
80 INTEGER :: ana_on_the_fly = -1
81 ! the communicators (para_env)
82 TYPE(mp_para_env_type), POINTER :: para_env_m_w => null()
83 TYPE(mp_para_env_type), POINTER :: para_env_sub_group => null()
84 TYPE(mp_para_env_type), POINTER :: para_env_m_first_w => null()
85 TYPE(mp_para_env_type), POINTER :: para_env_m_ana => null()
86 TYPE(mp_para_env_type), POINTER :: para_env_m_only => null()
87 END TYPE tmc_comp_set_type
88
89 ! struct for TMC global variables
90 TYPE tmc_param_type
91 INTEGER :: task_type = task_type_mc
92 INTEGER :: dim_per_elem = 3
93 INTEGER :: nr_temp = -1
94 REAL(kind=dp), DIMENSION(:), POINTER :: temp => null()
95 TYPE(cell_type), POINTER :: cell => null()
96 REAL(kind=dp), DIMENSION(:), POINTER :: sub_box_size => null()
97 TYPE(tmc_atom_type), DIMENSION(:), POINTER :: atoms => null()
98
99 INTEGER :: nr_elem_mv = -1
100 TYPE(tmc_move_type), POINTER :: move_types => null()
101 TYPE(tmc_move_type), POINTER :: nmc_move_types => null()
102 REAL(kind=dp) :: pressure = 0.0_dp
103 LOGICAL :: v_isotropic = .false.
104 LOGICAL :: mv_cen_of_mass = .false.
105 LOGICAL :: esimate_acc_prob = .false.
106 LOGICAL :: speculative_canceling = .false.
107 LOGICAL :: use_scf_energy_info = .false.
108 LOGICAL :: use_reduced_tree = .false.
109 CHARACTER(LEN=default_path_length) :: energy_inp_file = ""
110 CHARACTER(LEN=default_path_length) :: nmc_inp_file = ""
111 LOGICAL :: draw_tree = .false.
112 CHARACTER(LEN=default_path_length) :: dot_file_name = ""
113 CHARACTER(LEN=default_path_length) :: all_conf_file_name = ""
114 LOGICAL :: print_only_diff_conf = .false.
115 LOGICAL :: print_trajectory = .false.
116 LOGICAL :: print_dipole = .false.
117 LOGICAL :: print_forces = .false.
118 LOGICAL :: print_cell = .false.
119 LOGICAL :: print_energies = .false.
120 TYPE(prior_estimate_acceptance_type), POINTER :: prior_nmc_acc => null()
121 LOGICAL :: print_test_output = .false.
122 END TYPE tmc_param_type
123
124 TYPE tmc_atom_type
125 CHARACTER(LEN=default_string_length) :: name = ""
126 REAL(kind=dp) :: mass = 0.0_dp
127 END TYPE tmc_atom_type
128
129 ! to estimate the prior acceptance
130 TYPE prior_estimate_acceptance_type
131 INTEGER :: counter = 0
132 REAL(kind=dp) :: aver = 0.0_dp, aver_2 = 0.0_dp
133 END TYPE prior_estimate_acceptance_type
134
135 ! environments for the master
136 TYPE master_env_type
137 INTEGER :: num_mc_elem = 0! the specified number of Markov Chain elements, to be reached
138 CHARACTER(LEN=default_path_length) :: restart_in_file_name = ""
139 CHARACTER(LEN=default_path_length) :: restart_out_file_name = ""
140 INTEGER :: restart_out_step = 0
141 INTEGER :: io_unit = -1
142 INTEGER :: info_out_step_size = 0
143 REAL(kind=dp) :: walltime = 0.0_dp
144 INTEGER :: rnd_init = 0
145 REAL(kind=dp) :: temp_decrease = 0.0_dp ! for simulated annealing
146 TYPE(elem_list_type), POINTER :: cancelation_list => null()
147 INTEGER :: count_cancel_ener = 0
148 INTEGER :: count_cancel_nmc = 0
149 ! masters tree stuff
150 TYPE(global_tree_type), POINTER :: gt_head => null(), gt_act => null()
151 INTEGER, DIMENSION(:), POINTER :: tree_node_count => null()
152 INTEGER, DIMENSION(:), POINTER :: result_count => null()
153 TYPE(elem_array_type), DIMENSION(:), &
154 POINTER :: result_list => null(), &
155 st_heads => null(), &
156 st_clean_ends => null()
157 TYPE(global_tree_type), POINTER :: gt_clean_end => null()
158 INTEGER, DIMENSION(4) :: estim_corr_wrong = 0
159 TYPE(elem_list_type), POINTER :: analysis_list => null()
160 END TYPE master_env_type
161
162 ! environment for the worker
163 TYPE worker_env_type
164 INTEGER :: env_id_ener = -1, env_id_approx = -1
165 INTEGER :: io_unit = -1
166 REAL(kind=dp) :: act_temp = 0.0_dp
167 END TYPE worker_env_type
168
169CONTAINS
170
171! **************************************************************************************************
172!> \brief creates a new structure environment for TMC
173!> \param tmc_env structure with parameters for TMC
174!> \author Mandes 11.2012
175! **************************************************************************************************
176 SUBROUTINE tmc_env_create(tmc_env)
177 TYPE(tmc_env_type), POINTER :: tmc_env
178
179 CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_env_create'
180
181 INTEGER :: handle
182
183 CALL timeset(routinen, handle)
184
185 cpassert(.NOT. ASSOCIATED(tmc_env))
186
187 ALLOCATE (tmc_env)
188
189 ALLOCATE (tmc_env%tmc_comp_set)
190
191 ! initialize the parameter section
192 ALLOCATE (tmc_env%params)
193
194 ALLOCATE (tmc_env%params%sub_box_size(tmc_env%params%dim_per_elem))
195 tmc_env%params%sub_box_size(:) = -1.0_dp
196
197 CALL timestop(handle)
198
199 END SUBROUTINE tmc_env_create
200
201! **************************************************************************************************
202!> \brief releases the structure environment for TMC
203!> \param tmc_env structure with parameters for TMC
204!> \author Mandes 11.2012
205! **************************************************************************************************
206 SUBROUTINE tmc_env_release(tmc_env)
207 TYPE(tmc_env_type), POINTER :: tmc_env
208
209 CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_env_release'
210
211 INTEGER :: handle
212
213 CALL timeset(routinen, handle)
214
215 cpassert(ASSOCIATED(tmc_env))
216 cpassert(ASSOCIATED(tmc_env%params))
217
218 DEALLOCATE (tmc_env%params%sub_box_size)
219 IF (ASSOCIATED(tmc_env%params%Temp)) THEN
220 DEALLOCATE (tmc_env%params%Temp)
221 END IF
222 IF (ASSOCIATED(tmc_env%params%cell)) THEN
223 DEALLOCATE (tmc_env%params%cell)
224 END IF
225 IF (ASSOCIATED(tmc_env%params%atoms)) THEN
226 CALL deallocate_tmc_atom_type(tmc_env%params%atoms)
227 END IF
228 DEALLOCATE (tmc_env%params)
229
230 CALL mp_para_env_release(tmc_env%tmc_comp_set%para_env_sub_group)
231 CALL mp_para_env_release(tmc_env%tmc_comp_set%para_env_m_w)
232 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_first_w)) THEN
233 CALL mp_para_env_release(tmc_env%tmc_comp_set%para_env_m_first_w)
234 END IF
235 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_ana)) THEN
236 CALL mp_para_env_release(tmc_env%tmc_comp_set%para_env_m_ana)
237 END IF
238 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_only)) THEN
239 CALL mp_para_env_release(tmc_env%tmc_comp_set%para_env_m_only)
240 END IF
241
242 DEALLOCATE (tmc_env%tmc_comp_set)
243
244 DEALLOCATE (tmc_env)
245
246 CALL timestop(handle)
247
248 END SUBROUTINE tmc_env_release
249
250! **************************************************************************************************
251!> \brief creates a new structure environment for TMC master
252!> \param tmc_env structure with parameters for TMC
253!> \author Mandes 11.2012
254! **************************************************************************************************
255 SUBROUTINE tmc_master_env_create(tmc_env)
256 TYPE(tmc_env_type), POINTER :: tmc_env
257
258 CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_master_env_create'
259
260 INTEGER :: handle, i
261
262 CALL timeset(routinen, handle)
263
264 cpassert(ASSOCIATED(tmc_env))
265 cpassert(ASSOCIATED(tmc_env%params))
266 cpassert(tmc_env%params%nr_temp > 0)
267
268 cpassert(.NOT. ASSOCIATED(tmc_env%m_env))
269
270 ALLOCATE (tmc_env%m_env)
271 NULLIFY (tmc_env%m_env%gt_head, tmc_env%m_env%gt_act, tmc_env%m_env%tree_node_count, &
272 tmc_env%m_env%result_count, tmc_env%m_env%result_list, &
273 tmc_env%m_env%st_heads, tmc_env%m_env%st_clean_ends, &
274 tmc_env%m_env%gt_clean_end, tmc_env%m_env%cancelation_list, tmc_env%m_env%analysis_list)
275
276 tmc_env%m_env%restart_in_file_name = ""
277 tmc_env%m_env%restart_out_file_name = ""
278 ALLOCATE (tmc_env%m_env%tree_node_count(0:tmc_env%params%nr_temp))
279 tmc_env%m_env%tree_node_count(:) = 0
280 ALLOCATE (tmc_env%m_env%result_count(0:tmc_env%params%nr_temp))
281 tmc_env%m_env%result_count(:) = 0
282 ALLOCATE (tmc_env%m_env%st_heads(tmc_env%params%nr_temp))
283 ALLOCATE (tmc_env%m_env%st_clean_ends(tmc_env%params%nr_temp))
284
285 IF (tmc_env%params%USE_REDUCED_TREE) ALLOCATE (tmc_env%m_env%result_list(tmc_env%params%nr_temp))
286
287 DO i = 1, tmc_env%params%nr_temp
288 tmc_env%m_env%st_heads(i)%elem => null()
289 tmc_env%m_env%st_clean_ends(i)%elem => null()
290 IF (tmc_env%params%USE_REDUCED_TREE) THEN
291 tmc_env%m_env%result_list(i)%elem => null()
292 END IF
293 END DO
294 tmc_env%m_env%gt_head => null()
295 tmc_env%m_env%gt_clean_end => null()
296 tmc_env%m_env%temp_decrease = 1.0_dp
297 tmc_env%m_env%count_cancel_ener = 0
298 tmc_env%m_env%count_cancel_NMC = 0
299 tmc_env%m_env%estim_corr_wrong(:) = 0
300
301 ALLOCATE (tmc_env%params%prior_NMC_acc)
302 tmc_env%params%prior_NMC_acc%counter = 0
303 tmc_env%params%prior_NMC_acc%aver = 0.0_dp
304 tmc_env%params%prior_NMC_acc%aver_2 = 0.0_dp
305
306 CALL timestop(handle)
307
308 END SUBROUTINE tmc_master_env_create
309
310! **************************************************************************************************
311!> \brief releases the structure environment for TMC master
312!> \param tmc_env structure with parameters for TMC
313!> \author Mandes 11.2012
314! **************************************************************************************************
315 SUBROUTINE tmc_master_env_release(tmc_env)
316 TYPE(tmc_env_type), POINTER :: tmc_env
317
318 CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_master_env_release'
319
320 INTEGER :: handle
321
322 CALL timeset(routinen, handle)
323
324 cpassert(ASSOCIATED(tmc_env))
325 cpassert(ASSOCIATED(tmc_env%m_env))
326
327 CALL clean_list(tmc_env%m_env%analysis_list)
328 CALL clean_list(tmc_env%m_env%cancelation_list)
329
330 DEALLOCATE (tmc_env%m_env%tree_node_count)
331 DEALLOCATE (tmc_env%m_env%result_count)
332 DEALLOCATE (tmc_env%m_env%st_heads)
333 DEALLOCATE (tmc_env%m_env%st_clean_ends)
334 IF (tmc_env%params%USE_REDUCED_TREE) DEALLOCATE (tmc_env%m_env%result_list)
335 DEALLOCATE (tmc_env%params%prior_NMC_acc)
336
337 DEALLOCATE (tmc_env%m_env)
338
339 CALL timestop(handle)
340
341 END SUBROUTINE tmc_master_env_release
342
343! **************************************************************************************************
344!> \brief creates a new structure environment for TMC master
345!> \param tmc_env structure with parameters for TMC
346!> \author Mandes 11.2012
347! **************************************************************************************************
348 SUBROUTINE tmc_worker_env_create(tmc_env)
349 TYPE(tmc_env_type), POINTER :: tmc_env
350
351 CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_worker_env_create'
352
353 INTEGER :: handle
354
355 CALL timeset(routinen, handle)
356
357 cpassert(ASSOCIATED(tmc_env))
358 cpassert(.NOT. ASSOCIATED(tmc_env%w_env))
359
360 ALLOCATE (tmc_env%w_env)
361
362 tmc_env%w_env%env_id_ener = -1
363 tmc_env%w_env%env_id_approx = -1
364 tmc_env%w_env%io_unit = -1
365 tmc_env%w_env%act_temp = -1.0_dp
366
367 CALL timestop(handle)
368
369 END SUBROUTINE tmc_worker_env_create
370
371! **************************************************************************************************
372!> \brief releases the structure environment for TMC master
373!> \param tmc_env structure with parameters for TMC
374!> \author Mandes 11.2012
375! **************************************************************************************************
376 SUBROUTINE tmc_worker_env_release(tmc_env)
377 TYPE(tmc_env_type), POINTER :: tmc_env
378
379 CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_worker_env_release'
380
381 INTEGER :: handle
382
383 CALL timeset(routinen, handle)
384
385 cpassert(ASSOCIATED(tmc_env))
386 cpassert(ASSOCIATED(tmc_env%w_env))
387
388 DEALLOCATE (tmc_env%w_env)
389
390 CALL timestop(handle)
391
392 END SUBROUTINE tmc_worker_env_release
393
394! **************************************************************************************************
395!> \brief creates a structure for storing the atom informations
396!> \param atoms pointer to a list of tmc_atoms_type
397!> \param nr_atoms the amount of atoms
398!> \author Mandes 01.2013
399! **************************************************************************************************
400 SUBROUTINE allocate_tmc_atom_type(atoms, nr_atoms)
401 TYPE(tmc_atom_type), DIMENSION(:), POINTER :: atoms
402 INTEGER, INTENT(IN) :: nr_atoms
403
404 cpassert(.NOT. ASSOCIATED(atoms))
405 cpassert(nr_atoms > 0)
406
407 ALLOCATE (atoms(nr_atoms))
408
409 cpassert(ASSOCIATED(atoms))
410
411 END SUBROUTINE allocate_tmc_atom_type
412
413! **************************************************************************************************
414!> \brief releases the structure for storing the atom informations
415!> \param atoms pointer to a list of tmc_atoms_type
416!> \author Mandes 01.2013
417! **************************************************************************************************
418 SUBROUTINE deallocate_tmc_atom_type(atoms)
419 TYPE(tmc_atom_type), DIMENSION(:), POINTER :: atoms
420
421 cpassert(ASSOCIATED(atoms))
422
423 DEALLOCATE (atoms)
424
425 cpassert(.NOT. ASSOCIATED(atoms))
426 END SUBROUTINE deallocate_tmc_atom_type
427
428END MODULE tmc_types
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
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:2029
parallel_rng_types
Parallel (pseudo)random number generator (RNG) for multiple streams and substreams of random numbers.
Definition parallel_rng_types.F:51
tmc_move_types
tree nodes creation, searching, deallocation, references etc.
Definition tmc_move_types.F:15
tmc_stati
tree nodes creation, searching, deallocation, references etc.
Definition tmc_stati.F:15
tmc_stati::task_type_mc
integer, parameter, public task_type_mc
Definition tmc_stati.F:44
tmc_tree_types
module handles definition of the tree nodes for the global and the subtrees binary tree parent elemen...
Definition tmc_tree_types.F:32
tmc_tree_types::clean_list
subroutine, public clean_list(list)
clean a certain element element list
Definition tmc_tree_types.F:223
tmc_types
module handles definition of the tree nodes for the global and the subtrees binary tree parent elemen...
Definition tmc_types.F:32
tmc_types::allocate_tmc_atom_type
subroutine, public allocate_tmc_atom_type(atoms, nr_atoms)
creates a structure for storing the atom informations
Definition tmc_types.F:401
tmc_types::tmc_env_release
subroutine, public tmc_env_release(tmc_env)
releases the structure environment for TMC
Definition tmc_types.F:207
tmc_types::tmc_worker_env_create
subroutine, public tmc_worker_env_create(tmc_env)
creates a new structure environment for TMC master
Definition tmc_types.F:349
tmc_types::tmc_master_env_create
subroutine, public tmc_master_env_create(tmc_env)
creates a new structure environment for TMC master
Definition tmc_types.F:256
tmc_types::tmc_master_env_release
subroutine, public tmc_master_env_release(tmc_env)
releases the structure environment for TMC master
Definition tmc_types.F:316
tmc_types::tmc_worker_env_release
subroutine, public tmc_worker_env_release(tmc_env)
releases the structure environment for TMC master
Definition tmc_types.F:377
tmc_types::tmc_env_create
subroutine, public tmc_env_create(tmc_env)
creates a new structure environment for TMC
Definition tmc_types.F:177
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:750
parallel_rng_types::rng_stream_type
Definition parallel_rng_types.F:157
tmc_move_types::tmc_move_type
Definition tmc_move_types.F:42
tmc_tree_types::elem_array_type
Definition tmc_tree_types.F:131
tmc_tree_types::elem_list_type
Definition tmc_tree_types.F:123
tmc_tree_types::global_tree_type
Definition tmc_tree_types.F:139
tmc_types::tmc_atom_type
Definition tmc_types.F:124
tmc_types::tmc_comp_set_type
Definition tmc_types.F:74
tmc_types::tmc_env_type
Definition tmc_types.F:62
tmc_types::tmc_param_type
Definition tmc_types.F:90