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tmc_types.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 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 
32 MODULE 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
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 
169 CONTAINS
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)) &
220  DEALLOCATE (tmc_env%params%Temp)
221  IF (ASSOCIATED(tmc_env%params%cell)) &
222  DEALLOCATE (tmc_env%params%cell)
223  IF (ASSOCIATED(tmc_env%params%atoms)) &
224  CALL deallocate_tmc_atom_type(tmc_env%params%atoms)
225  DEALLOCATE (tmc_env%params)
226 
227  CALL mp_para_env_release(tmc_env%tmc_comp_set%para_env_sub_group)
228  CALL mp_para_env_release(tmc_env%tmc_comp_set%para_env_m_w)
229  IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_first_w)) &
230  CALL mp_para_env_release(tmc_env%tmc_comp_set%para_env_m_first_w)
231  IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_ana)) &
232  CALL mp_para_env_release(tmc_env%tmc_comp_set%para_env_m_ana)
233  IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_only)) &
234  CALL mp_para_env_release(tmc_env%tmc_comp_set%para_env_m_only)
235 
236  DEALLOCATE (tmc_env%tmc_comp_set)
237 
238  DEALLOCATE (tmc_env)
239 
240  CALL timestop(handle)
241 
242  END SUBROUTINE tmc_env_release
243 
244 ! **************************************************************************************************
245 !> \brief creates a new structure environment for TMC master
246 !> \param tmc_env structure with parameters for TMC
247 !> \author Mandes 11.2012
248 ! **************************************************************************************************
249  SUBROUTINE tmc_master_env_create(tmc_env)
250  TYPE(tmc_env_type), POINTER :: tmc_env
251 
252  CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_master_env_create'
253 
254  INTEGER :: handle, i
255 
256  CALL timeset(routinen, handle)
257 
258  cpassert(ASSOCIATED(tmc_env))
259  cpassert(ASSOCIATED(tmc_env%params))
260  cpassert(tmc_env%params%nr_temp .GT. 0)
261 
262  cpassert(.NOT. ASSOCIATED(tmc_env%m_env))
263 
264  ALLOCATE (tmc_env%m_env)
265  NULLIFY (tmc_env%m_env%gt_head, tmc_env%m_env%gt_act, tmc_env%m_env%tree_node_count, &
266  tmc_env%m_env%result_count, tmc_env%m_env%result_list, &
267  tmc_env%m_env%st_heads, tmc_env%m_env%st_clean_ends, &
268  tmc_env%m_env%gt_clean_end, tmc_env%m_env%cancelation_list, tmc_env%m_env%analysis_list)
269 
270  tmc_env%m_env%restart_in_file_name = ""
271  tmc_env%m_env%restart_out_file_name = ""
272  ALLOCATE (tmc_env%m_env%tree_node_count(0:tmc_env%params%nr_temp))
273  tmc_env%m_env%tree_node_count(:) = 0
274  ALLOCATE (tmc_env%m_env%result_count(0:tmc_env%params%nr_temp))
275  tmc_env%m_env%result_count(:) = 0
276  ALLOCATE (tmc_env%m_env%st_heads(tmc_env%params%nr_temp))
277  ALLOCATE (tmc_env%m_env%st_clean_ends(tmc_env%params%nr_temp))
278 
279  IF (tmc_env%params%USE_REDUCED_TREE) ALLOCATE (tmc_env%m_env%result_list(tmc_env%params%nr_temp))
280 
281  DO i = 1, tmc_env%params%nr_temp
282  tmc_env%m_env%st_heads(i)%elem => null()
283  tmc_env%m_env%st_clean_ends(i)%elem => null()
284  IF (tmc_env%params%USE_REDUCED_TREE) &
285  tmc_env%m_env%result_list(i)%elem => null()
286  END DO
287  tmc_env%m_env%gt_head => null()
288  tmc_env%m_env%gt_clean_end => null()
289  tmc_env%m_env%temp_decrease = 1.0_dp
290  tmc_env%m_env%count_cancel_ener = 0
291  tmc_env%m_env%count_cancel_NMC = 0
292  tmc_env%m_env%estim_corr_wrong(:) = 0
293 
294  ALLOCATE (tmc_env%params%prior_NMC_acc)
295  tmc_env%params%prior_NMC_acc%counter = 0
296  tmc_env%params%prior_NMC_acc%aver = 0.0_dp
297  tmc_env%params%prior_NMC_acc%aver_2 = 0.0_dp
298 
299  CALL timestop(handle)
300 
301  END SUBROUTINE tmc_master_env_create
302 
303 ! **************************************************************************************************
304 !> \brief releases the structure environment for TMC master
305 !> \param tmc_env structure with parameters for TMC
306 !> \author Mandes 11.2012
307 ! **************************************************************************************************
308  SUBROUTINE tmc_master_env_release(tmc_env)
309  TYPE(tmc_env_type), POINTER :: tmc_env
310 
311  CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_master_env_release'
312 
313  INTEGER :: handle
314 
315  CALL timeset(routinen, handle)
316 
317  cpassert(ASSOCIATED(tmc_env))
318  cpassert(ASSOCIATED(tmc_env%m_env))
319 
320  CALL clean_list(tmc_env%m_env%analysis_list)
321  CALL clean_list(tmc_env%m_env%cancelation_list)
322 
323  DEALLOCATE (tmc_env%m_env%tree_node_count)
324  DEALLOCATE (tmc_env%m_env%result_count)
325  DEALLOCATE (tmc_env%m_env%st_heads)
326  DEALLOCATE (tmc_env%m_env%st_clean_ends)
327  IF (tmc_env%params%USE_REDUCED_TREE) DEALLOCATE (tmc_env%m_env%result_list)
328  DEALLOCATE (tmc_env%params%prior_NMC_acc)
329 
330  DEALLOCATE (tmc_env%m_env)
331 
332  CALL timestop(handle)
333 
334  END SUBROUTINE tmc_master_env_release
335 
336 ! **************************************************************************************************
337 !> \brief creates a new structure environment for TMC master
338 !> \param tmc_env structure with parameters for TMC
339 !> \author Mandes 11.2012
340 ! **************************************************************************************************
341  SUBROUTINE tmc_worker_env_create(tmc_env)
342  TYPE(tmc_env_type), POINTER :: tmc_env
343 
344  CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_worker_env_create'
345 
346  INTEGER :: handle
347 
348  CALL timeset(routinen, handle)
349 
350  cpassert(ASSOCIATED(tmc_env))
351  cpassert(.NOT. ASSOCIATED(tmc_env%w_env))
352 
353  ALLOCATE (tmc_env%w_env)
354 
355  tmc_env%w_env%env_id_ener = -1
356  tmc_env%w_env%env_id_approx = -1
357  tmc_env%w_env%io_unit = -1
358  tmc_env%w_env%act_temp = -1.0_dp
359 
360  CALL timestop(handle)
361 
362  END SUBROUTINE tmc_worker_env_create
363 
364 ! **************************************************************************************************
365 !> \brief releases the structure environment for TMC master
366 !> \param tmc_env structure with parameters for TMC
367 !> \author Mandes 11.2012
368 ! **************************************************************************************************
369  SUBROUTINE tmc_worker_env_release(tmc_env)
370  TYPE(tmc_env_type), POINTER :: tmc_env
371 
372  CHARACTER(LEN=*), PARAMETER :: routinen = 'tmc_worker_env_release'
373 
374  INTEGER :: handle
375 
376  CALL timeset(routinen, handle)
377 
378  cpassert(ASSOCIATED(tmc_env))
379  cpassert(ASSOCIATED(tmc_env%w_env))
380 
381  DEALLOCATE (tmc_env%w_env)
382 
383  CALL timestop(handle)
384 
385  END SUBROUTINE tmc_worker_env_release
386 
387 ! **************************************************************************************************
388 !> \brief creates a structure for storing the atom informations
389 !> \param atoms pointer to a list of tmc_atoms_type
390 !> \param nr_atoms the amount of atoms
391 !> \author Mandes 01.2013
392 ! **************************************************************************************************
393  SUBROUTINE allocate_tmc_atom_type(atoms, nr_atoms)
394  TYPE(tmc_atom_type), DIMENSION(:), POINTER :: atoms
395  INTEGER, INTENT(IN) :: nr_atoms
396 
397  cpassert(.NOT. ASSOCIATED(atoms))
398  cpassert(nr_atoms .GT. 0)
399 
400  ALLOCATE (atoms(nr_atoms))
401 
402  cpassert(ASSOCIATED(atoms))
403 
404  END SUBROUTINE allocate_tmc_atom_type
405 
406 ! **************************************************************************************************
407 !> \brief releases the structure for storing the atom informations
408 !> \param atoms pointer to a list of tmc_atoms_type
409 !> \author Mandes 01.2013
410 ! **************************************************************************************************
411  SUBROUTINE deallocate_tmc_atom_type(atoms)
412  TYPE(tmc_atom_type), DIMENSION(:), POINTER :: atoms
413 
414  cpassert(ASSOCIATED(atoms))
415 
416  DEALLOCATE (atoms)
417 
418  cpassert(.NOT. ASSOCIATED(atoms))
419  END SUBROUTINE deallocate_tmc_atom_type
420 
421 END 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:2027
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:394
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:342
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:250
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:309
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:370
tmc_types::tmc_env_create
subroutine, public tmc_env_create(tmc_env)
creates a new structure environment for TMC
Definition: tmc_types.F:177