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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!> --------------------------------------------------
12!> | parent element |
13!> | / \ |
14!> | accepted (acc) / \ not accepted (nacc) |
15!> | / \ |
16!> | child child |
17!> | / \ / \ |
18!> | ... |
19!> --------------------------------------------------
20!> tree creation assuming acceptance (acc) AND rejectance (nacc)
21!> of configuration
22!> if configuration is accepted: new configuration (child on acc) on basis
23!> of last configuration (one level up)
24!> if configuration is rejected: child on nacc on basis of last accepted
25!> element (last element which is on acc brach of its parent element)
26!> The global tree handles all configurations of different subtrees.
27!> The structure element "conf" is an array related to the temperature
28!> (sorted) and points to the subtree elements.
29!> \par History
30!> 11.2012 created [Mandes Schoenherr]
31!> \author Mandes
32! **************************************************************************************************
33
34MODULE tmc_types
35 USE cell_types, ONLY: cell_type
36 USE kinds, ONLY: default_path_length,&
37 default_string_length,&
38 dp
39 USE message_passing, ONLY: mp_para_env_release,&
40 mp_para_env_type
41 USE parallel_rng_types, ONLY: rng_stream_type
42 USE tmc_move_types, ONLY: tmc_move_type
43 USE tmc_stati, ONLY: task_type_mc
44 USE tmc_tree_types, ONLY: clean_list,&
45 elem_array_type,&
46 elem_list_type,&
47 global_tree_type
48#include "../base/base_uses.f90"
49
50 IMPLICIT NONE
51
52 PRIVATE
53
54 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tmc_types'
55
56 PUBLIC :: tmc_env_type, tmc_comp_set_type, tmc_param_type
57 PUBLIC :: tmc_env_create, tmc_env_release, &
58 tmc_master_env_create, tmc_master_env_release, &
59 tmc_worker_env_create, tmc_worker_env_release
60 PUBLIC :: tmc_atom_type
61 PUBLIC :: allocate_tmc_atom_type
62
63 ! global environment
64 TYPE tmc_env_type
65 TYPE(tmc_comp_set_type), POINTER :: tmc_comp_set => null()
66 TYPE(tmc_param_type), POINTER :: params => null()
67 TYPE(rng_stream_type), ALLOCATABLE :: rng_stream
68 TYPE(master_env_type), POINTER :: m_env => null()
69 TYPE(worker_env_type), POINTER :: w_env => null()
70 END TYPE tmc_env_type
71
72 ! structure for remembering the main values used for reordering MPI communicators
73 ! \param group_nr: the first group_ener_nr groups are for energy calculation,
74 ! then the Configurational Change groups,
75 ! the global master has group 0 and unused cores have negative group numbering
76 TYPE tmc_comp_set_type
77 INTEGER :: group_ener_size = 0
78 INTEGER :: group_ener_nr = 0
79 INTEGER :: group_cc_size = 0
80 INTEGER :: group_cc_nr = 0
81 INTEGER :: group_nr = 0
82 INTEGER :: ana_on_the_fly = -1
83 ! the communicators (para_env)
84 TYPE(mp_para_env_type), POINTER :: para_env_m_w => null()
85 TYPE(mp_para_env_type), POINTER :: para_env_sub_group => null()
86 TYPE(mp_para_env_type), POINTER :: para_env_m_first_w => null()
87 TYPE(mp_para_env_type), POINTER :: para_env_m_ana => null()
88 TYPE(mp_para_env_type), POINTER :: para_env_m_only => null()
89 END TYPE tmc_comp_set_type
90
91 ! struct for TMC global variables
92 TYPE tmc_param_type
93 INTEGER :: task_type = task_type_mc
94 INTEGER :: dim_per_elem = 3
95 INTEGER :: nr_temp = -1
96 REAL(kind=dp), DIMENSION(:), POINTER :: temp => null()
97 TYPE(cell_type), POINTER :: cell => null()
98 REAL(kind=dp), DIMENSION(:), POINTER :: sub_box_size => null()
99 TYPE(tmc_atom_type), DIMENSION(:), POINTER :: atoms => null()
100
101 INTEGER :: nr_elem_mv = -1
102 TYPE(tmc_move_type), POINTER :: move_types => null()
103 TYPE(tmc_move_type), POINTER :: nmc_move_types => null()
104 REAL(kind=dp) :: pressure = 0.0_dp
105 LOGICAL :: v_isotropic = .false.
106 LOGICAL :: mv_cen_of_mass = .false.
107 LOGICAL :: esimate_acc_prob = .false.
108 LOGICAL :: speculative_canceling = .false.
109 LOGICAL :: use_scf_energy_info = .false.
110 LOGICAL :: use_reduced_tree = .false.
111 CHARACTER(LEN=default_path_length) :: energy_inp_file = ""
112 CHARACTER(LEN=default_path_length) :: nmc_inp_file = ""
113 LOGICAL :: draw_tree = .false.
114 CHARACTER(LEN=default_path_length) :: dot_file_name = ""
115 CHARACTER(LEN=default_path_length) :: all_conf_file_name = ""
116 LOGICAL :: print_only_diff_conf = .false.
117 LOGICAL :: print_trajectory = .false.
118 LOGICAL :: print_dipole = .false.
119 LOGICAL :: print_forces = .false.
120 LOGICAL :: print_cell = .false.
121 LOGICAL :: print_energies = .false.
122 TYPE(prior_estimate_acceptance_type), POINTER :: prior_nmc_acc => null()
123 LOGICAL :: print_test_output = .false.
124 END TYPE tmc_param_type
125
126 TYPE tmc_atom_type
127 CHARACTER(LEN=default_string_length) :: name = ""
128 REAL(kind=dp) :: mass = 0.0_dp
129 END TYPE tmc_atom_type
130
131 ! to estimate the prior acceptance
132 TYPE prior_estimate_acceptance_type
133 INTEGER :: counter = 0
134 REAL(kind=dp) :: aver = 0.0_dp, aver_2 = 0.0_dp
135 END TYPE prior_estimate_acceptance_type
136
137 ! environments for the master
138 TYPE master_env_type
139 INTEGER :: num_mc_elem = 0! the specified number of Markov Chain elements, to be reached
140 CHARACTER(LEN=default_path_length) :: restart_in_file_name = ""
141 CHARACTER(LEN=default_path_length) :: restart_out_file_name = ""
142 INTEGER :: restart_out_step = 0
143 INTEGER :: io_unit = -1
144 INTEGER :: info_out_step_size = 0
145 REAL(kind=dp) :: walltime = 0.0_dp
146 INTEGER :: rnd_init = 0
147 REAL(kind=dp) :: temp_decrease = 0.0_dp ! for simulated annealing
148 TYPE(elem_list_type), POINTER :: cancelation_list => null()
149 INTEGER :: count_cancel_ener = 0
150 INTEGER :: count_cancel_nmc = 0
151 ! masters tree stuff
152 TYPE(global_tree_type), POINTER :: gt_head => null(), gt_act => null()
153 INTEGER, DIMENSION(:), POINTER :: tree_node_count => null()
154 INTEGER, DIMENSION(:), POINTER :: result_count => null()
155 TYPE(elem_array_type), DIMENSION(:), &
156 POINTER :: result_list => null(), &
157 st_heads => null(), &
158 st_clean_ends => null()
159 TYPE(global_tree_type), POINTER :: gt_clean_end => null()
160 INTEGER, DIMENSION(4) :: estim_corr_wrong = 0
161 TYPE(elem_list_type), POINTER :: analysis_list => null()
162 END TYPE master_env_type
163
164 ! environment for the worker
165 TYPE worker_env_type
166 INTEGER :: env_id_ener = -1, env_id_approx = -1
167 INTEGER :: io_unit = -1
168 REAL(kind=dp) :: act_temp = 0.0_dp
169 END TYPE worker_env_type
170
171CONTAINS
172
173! **************************************************************************************************
174!> \brief creates a new structure environment for TMC
175!> \param tmc_env structure with parameters for TMC
176!> \author Mandes 11.2012
177! **************************************************************************************************
178 SUBROUTINE tmc_env_create(tmc_env)
179 TYPE(tmc_env_type), POINTER :: tmc_env
180
181 CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_env_create'
182
183 INTEGER :: handle
184
185 CALL timeset(routinen, handle)
186
187 cpassert(.NOT. ASSOCIATED(tmc_env))
188
189 ALLOCATE (tmc_env)
190
191 ALLOCATE (tmc_env%tmc_comp_set)
192
193 ! initialize the parameter section
194 ALLOCATE (tmc_env%params)
195
196 ALLOCATE (tmc_env%params%sub_box_size(tmc_env%params%dim_per_elem))
197 tmc_env%params%sub_box_size(:) = -1.0_dp
198
199 CALL timestop(handle)
200
201 END SUBROUTINE tmc_env_create
202
203! **************************************************************************************************
204!> \brief releases the structure environment for TMC
205!> \param tmc_env structure with parameters for TMC
206!> \author Mandes 11.2012
207! **************************************************************************************************
208 SUBROUTINE tmc_env_release(tmc_env)
209 TYPE(tmc_env_type), POINTER :: tmc_env
210
211 CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_env_release'
212
213 INTEGER :: handle
214
215 CALL timeset(routinen, handle)
216
217 cpassert(ASSOCIATED(tmc_env))
218 cpassert(ASSOCIATED(tmc_env%params))
219
220 DEALLOCATE (tmc_env%params%sub_box_size)
221 IF (ASSOCIATED(tmc_env%params%Temp)) THEN
222 DEALLOCATE (tmc_env%params%Temp)
223 END IF
224 IF (ASSOCIATED(tmc_env%params%cell)) THEN
225 DEALLOCATE (tmc_env%params%cell)
226 END IF
227 IF (ASSOCIATED(tmc_env%params%atoms)) THEN
228 CALL deallocate_tmc_atom_type(tmc_env%params%atoms)
229 END IF
230 DEALLOCATE (tmc_env%params)
231
232 CALL mp_para_env_release(tmc_env%tmc_comp_set%para_env_sub_group)
233 CALL mp_para_env_release(tmc_env%tmc_comp_set%para_env_m_w)
234 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_first_w)) THEN
235 CALL mp_para_env_release(tmc_env%tmc_comp_set%para_env_m_first_w)
236 END IF
237 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_ana)) THEN
238 CALL mp_para_env_release(tmc_env%tmc_comp_set%para_env_m_ana)
239 END IF
240 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_only)) THEN
241 CALL mp_para_env_release(tmc_env%tmc_comp_set%para_env_m_only)
242 END IF
243
244 DEALLOCATE (tmc_env%tmc_comp_set)
245
246 DEALLOCATE (tmc_env)
247
248 CALL timestop(handle)
249
250 END SUBROUTINE tmc_env_release
251
252! **************************************************************************************************
253!> \brief creates a new structure environment for TMC master
254!> \param tmc_env structure with parameters for TMC
255!> \author Mandes 11.2012
256! **************************************************************************************************
257 SUBROUTINE tmc_master_env_create(tmc_env)
258 TYPE(tmc_env_type), POINTER :: tmc_env
259
260 CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_master_env_create'
261
262 INTEGER :: handle, i
263
264 CALL timeset(routinen, handle)
265
266 cpassert(ASSOCIATED(tmc_env))
267 cpassert(ASSOCIATED(tmc_env%params))
268 cpassert(tmc_env%params%nr_temp > 0)
269
270 cpassert(.NOT. ASSOCIATED(tmc_env%m_env))
271
272 ALLOCATE (tmc_env%m_env)
273 NULLIFY (tmc_env%m_env%gt_head, tmc_env%m_env%gt_act, tmc_env%m_env%tree_node_count, &
274 tmc_env%m_env%result_count, tmc_env%m_env%result_list, &
275 tmc_env%m_env%st_heads, tmc_env%m_env%st_clean_ends, &
276 tmc_env%m_env%gt_clean_end, tmc_env%m_env%cancelation_list, tmc_env%m_env%analysis_list)
277
278 tmc_env%m_env%restart_in_file_name = ""
279 tmc_env%m_env%restart_out_file_name = ""
280 ALLOCATE (tmc_env%m_env%tree_node_count(0:tmc_env%params%nr_temp))
281 tmc_env%m_env%tree_node_count(:) = 0
282 ALLOCATE (tmc_env%m_env%result_count(0:tmc_env%params%nr_temp))
283 tmc_env%m_env%result_count(:) = 0
284 ALLOCATE (tmc_env%m_env%st_heads(tmc_env%params%nr_temp))
285 ALLOCATE (tmc_env%m_env%st_clean_ends(tmc_env%params%nr_temp))
286
287 IF (tmc_env%params%USE_REDUCED_TREE) ALLOCATE (tmc_env%m_env%result_list(tmc_env%params%nr_temp))
288
289 DO i = 1, tmc_env%params%nr_temp
290 tmc_env%m_env%st_heads(i)%elem => null()
291 tmc_env%m_env%st_clean_ends(i)%elem => null()
292 IF (tmc_env%params%USE_REDUCED_TREE) THEN
293 tmc_env%m_env%result_list(i)%elem => null()
294 END IF
295 END DO
296 tmc_env%m_env%gt_head => null()
297 tmc_env%m_env%gt_clean_end => null()
298 tmc_env%m_env%temp_decrease = 1.0_dp
299 tmc_env%m_env%count_cancel_ener = 0
300 tmc_env%m_env%count_cancel_NMC = 0
301 tmc_env%m_env%estim_corr_wrong(:) = 0
302
303 ALLOCATE (tmc_env%params%prior_NMC_acc)
304 tmc_env%params%prior_NMC_acc%counter = 0
305 tmc_env%params%prior_NMC_acc%aver = 0.0_dp
306 tmc_env%params%prior_NMC_acc%aver_2 = 0.0_dp
307
308 CALL timestop(handle)
309
310 END SUBROUTINE tmc_master_env_create
311
312! **************************************************************************************************
313!> \brief releases the structure environment for TMC master
314!> \param tmc_env structure with parameters for TMC
315!> \author Mandes 11.2012
316! **************************************************************************************************
317 SUBROUTINE tmc_master_env_release(tmc_env)
318 TYPE(tmc_env_type), POINTER :: tmc_env
319
320 CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_master_env_release'
321
322 INTEGER :: handle
323
324 CALL timeset(routinen, handle)
325
326 cpassert(ASSOCIATED(tmc_env))
327 cpassert(ASSOCIATED(tmc_env%m_env))
328
329 CALL clean_list(tmc_env%m_env%analysis_list)
330 CALL clean_list(tmc_env%m_env%cancelation_list)
331
332 DEALLOCATE (tmc_env%m_env%tree_node_count)
333 DEALLOCATE (tmc_env%m_env%result_count)
334 DEALLOCATE (tmc_env%m_env%st_heads)
335 DEALLOCATE (tmc_env%m_env%st_clean_ends)
336 IF (tmc_env%params%USE_REDUCED_TREE) DEALLOCATE (tmc_env%m_env%result_list)
337 DEALLOCATE (tmc_env%params%prior_NMC_acc)
338
339 DEALLOCATE (tmc_env%m_env)
340
341 CALL timestop(handle)
342
343 END SUBROUTINE tmc_master_env_release
344
345! **************************************************************************************************
346!> \brief creates a new structure environment for TMC master
347!> \param tmc_env structure with parameters for TMC
348!> \author Mandes 11.2012
349! **************************************************************************************************
350 SUBROUTINE tmc_worker_env_create(tmc_env)
351 TYPE(tmc_env_type), POINTER :: tmc_env
352
353 CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_worker_env_create'
354
355 INTEGER :: handle
356
357 CALL timeset(routinen, handle)
358
359 cpassert(ASSOCIATED(tmc_env))
360 cpassert(.NOT. ASSOCIATED(tmc_env%w_env))
361
362 ALLOCATE (tmc_env%w_env)
363
364 tmc_env%w_env%env_id_ener = -1
365 tmc_env%w_env%env_id_approx = -1
366 tmc_env%w_env%io_unit = -1
367 tmc_env%w_env%act_temp = -1.0_dp
368
369 CALL timestop(handle)
370
371 END SUBROUTINE tmc_worker_env_create
372
373! **************************************************************************************************
374!> \brief releases the structure environment for TMC master
375!> \param tmc_env structure with parameters for TMC
376!> \author Mandes 11.2012
377! **************************************************************************************************
378 SUBROUTINE tmc_worker_env_release(tmc_env)
379 TYPE(tmc_env_type), POINTER :: tmc_env
380
381 CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_worker_env_release'
382
383 INTEGER :: handle
384
385 CALL timeset(routinen, handle)
386
387 cpassert(ASSOCIATED(tmc_env))
388 cpassert(ASSOCIATED(tmc_env%w_env))
389
390 DEALLOCATE (tmc_env%w_env)
391
392 CALL timestop(handle)
393
394 END SUBROUTINE tmc_worker_env_release
395
396! **************************************************************************************************
397!> \brief creates a structure for storing the atom informations
398!> \param atoms pointer to a list of tmc_atoms_type
399!> \param nr_atoms the amount of atoms
400!> \author Mandes 01.2013
401! **************************************************************************************************
402 SUBROUTINE allocate_tmc_atom_type(atoms, nr_atoms)
403 TYPE(tmc_atom_type), DIMENSION(:), POINTER :: atoms
404 INTEGER, INTENT(IN) :: nr_atoms
405
406 cpassert(.NOT. ASSOCIATED(atoms))
407 cpassert(nr_atoms > 0)
408
409 ALLOCATE (atoms(nr_atoms))
410
411 cpassert(ASSOCIATED(atoms))
412
413 END SUBROUTINE allocate_tmc_atom_type
414
415! **************************************************************************************************
416!> \brief releases the structure for storing the atom informations
417!> \param atoms pointer to a list of tmc_atoms_type
418!> \author Mandes 01.2013
419! **************************************************************************************************
420 SUBROUTINE deallocate_tmc_atom_type(atoms)
421 TYPE(tmc_atom_type), DIMENSION(:), POINTER :: atoms
422
423 cpassert(ASSOCIATED(atoms))
424
425 DEALLOCATE (atoms)
426
427 cpassert(.NOT. ASSOCIATED(atoms))
428 END SUBROUTINE deallocate_tmc_atom_type
429
430END 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:27
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:2163
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
Definition tmc_tree_types.F:34
tmc_tree_types::clean_list
subroutine, public clean_list(list)
clean a certain element element list
Definition tmc_tree_types.F:225
tmc_types
module handles definition of the tree nodes for the global and
Definition tmc_types.F:34
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:403
tmc_types::tmc_env_release
subroutine, public tmc_env_release(tmc_env)
releases the structure environment for TMC
Definition tmc_types.F:209
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:351
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:258
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:318
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:379
tmc_types::tmc_env_create
subroutine, public tmc_env_create(tmc_env)
creates a new structure environment for TMC
Definition tmc_types.F:179
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:768
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:133
tmc_tree_types::elem_list_type
Definition tmc_tree_types.F:125
tmc_tree_types::global_tree_type
Definition tmc_tree_types.F:141
tmc_types::tmc_atom_type
Definition tmc_types.F:126
tmc_types::tmc_comp_set_type
Definition tmc_types.F:76
tmc_types::tmc_env_type
Definition tmc_types.F:64
tmc_types::tmc_param_type
Definition tmc_types.F:92