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metadynamics_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief defines types for metadynamics calculation
10!> \par History
11!> 01.2005 created [fawzi and ale]
12! **************************************************************************************************
13MODULE metadynamics_types
14 USE input_section_types, ONLY: section_vals_type,&
15 section_vals_val_get
16 USE kinds, ONLY: default_path_length,&
17 dp
18 USE message_passing, ONLY: mp_para_env_release,&
19 mp_para_env_type
20 USE parallel_rng_types, ONLY: rng_stream_type
21#include "./base/base_uses.f90"
22
23 IMPLICIT NONE
24
25 PRIVATE
26
27 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'metadynamics_types'
28
29 PUBLIC :: metadyn_create, &
30 hills_env_type, &
31 meta_env_type, &
32 set_meta_env, &
33 meta_env_release, &
34 metavar_type, &
35 multiple_walkers_type
36
37! **************************************************************************************************
38!> \brief defines types for HILLS
39! **************************************************************************************************
40 TYPE hills_env_type
41 LOGICAL :: restart = .false., slow_growth = .false., wtcontrol = .false.
42 !RG Adaptive hills
43 REAL(kind=dp) :: ww = 0.0_dp, min_disp = 0.0_dp, energy = 0.0_dp
44 INTEGER :: n_hills = -1, nt_hills = -1, min_nt_hills = -1
45 INTEGER :: old_hill_number = -1, old_hill_step = -1
46 !RG Adaptive hills
47 REAL(kind=dp), DIMENSION(:, :), POINTER :: ss_history => null()
48 REAL(kind=dp), DIMENSION(:, :), POINTER :: delta_s_history => null()
49 REAL(kind=dp), DIMENSION(:), POINTER :: ww_history => null()
50 REAL(kind=dp), DIMENSION(:), POINTER :: invdt_history => null()
51 !Hills tail damping
52 REAL(kind=dp) :: tail_cutoff = 0.0_dp
53 INTEGER :: p_exp = -1, q_exp = -1
54 END TYPE hills_env_type
55
56! **************************************************************************************************
57!> \brief defines types for WALLS
58! **************************************************************************************************
59 TYPE wall_type
60 INTEGER :: id_type = -1, id_direction = -1
61 REAL(kind=dp) :: pos = 0.0_dp, pos0 = 0.0_dp
62 REAL(kind=dp) :: k_quadratic = 0.0_dp, k_quartic = 0.0_dp, &
63 ww_gauss = 0.0_dp, sigma_gauss = 0.0_dp
64 END TYPE wall_type
65
66! **************************************************************************************************
67!> \brief defines types for COLVAR used in the metadynamics
68! **************************************************************************************************
69 TYPE metavar_type
70 INTEGER :: icolvar = -1
71 LOGICAL :: do_wall = .false., periodic = .false.
72 REAL(kind=dp) :: mass = 0.0_dp, lambda = 0.0_dp, vvp = 0.0_dp
73 REAL(kind=dp) :: gamma = 0.0_dp
74 REAL(kind=dp) :: epot_s = 0.0_dp, delta_s = 0.0_dp, epot_walls = 0.0_dp
75 REAL(kind=dp) :: ss = 0.0_dp, ss0 = 0.0_dp, ff_s = 0.0_dp, ff_hills = 0.0_dp, ff_walls = 0.0_dp
76 TYPE(wall_type), DIMENSION(:), POINTER :: walls => null()
77 END TYPE metavar_type
78
79! **************************************************************************************************
80!> \brief defines types for multiple walkers run
81! **************************************************************************************************
82 TYPE multiple_walkers_type
83 INTEGER :: n_hills_local = -1
84 INTEGER :: walker_id = -1
85 INTEGER :: walkers_tot_nr = -1
86 INTEGER :: walkers_freq_comm = -1
87 INTEGER, DIMENSION(:), POINTER :: walkers_status => null()
88 CHARACTER(LEN=default_path_length), &
89 DIMENSION(:), POINTER :: walkers_file_name => null()
90 END TYPE multiple_walkers_type
91
92! **************************************************************************************************
93!> \brief defines meta_env type
94! **************************************************************************************************
95 TYPE meta_env_type
96 LOGICAL :: do_hills = .false., do_multiple_walkers = .false.
97 LOGICAL :: extended_lagrange = .false.
98 LOGICAL :: well_tempered = .false.
99 LOGICAL :: langevin = .false.
100 LOGICAL :: use_plumed = .false.
101 CHARACTER(LEN=default_path_length) :: plumed_input_file = ""
102 INTEGER :: n_colvar = -1
103 REAL(kind=dp) :: ekin_s = 0.0_dp, epot_s = 0.0_dp, dt = 0.0_dp, &
104 avg_temp = 0.0_dp, epot_walls = 0.0_dp
105 LOGICAL :: tempcontrol = .false., restart = .false.
106 REAL(kind=dp) :: temp_wanted = 0.0_dp, toll_temp = 0.0_dp
107 REAL(kind=dp) :: delta_t = 0.0_dp, invdt = 0.0_dp, &
108 wtgamma = 0.0_dp, wttemperature = 0.0_dp
109 INTEGER :: n_steps = -1
110 ! time pointer should never be allocated itself.. that's a quite bad
111 ! choice derived from the md_env.. So whenever the meta_env type is
112 ! used the pointer time should be pointer to the high level time counter
113 REAL(kind=dp), POINTER :: time => null()
114 TYPE(hills_env_type), POINTER :: hills_env => null()
115 TYPE(metavar_type), POINTER, DIMENSION(:) :: metavar => null()
116 TYPE(multiple_walkers_type), POINTER :: multiple_walkers => null()
117 TYPE(mp_para_env_type), POINTER :: para_env => null()
118 TYPE(section_vals_type), POINTER :: metadyn_section => null()
119 TYPE(rng_stream_type), DIMENSION(:), &
120 ALLOCATABLE :: rng
121 INTEGER :: tamcsteps = -1
122 REAL(kind=dp) :: zdt = 0.0_dp
123 END TYPE meta_env_type
124
125CONTAINS
126
127! **************************************************************************************************
128!> \brief allocates a metadynamic environment (performs only minimal
129!> initialization)
130!> \param meta_env the meta env_ that will be allocated
131!> \param n_colvar number of collectiva variables
132!> \param dt ...
133!> \param para_env ...
134!> \param metadyn_section ...
135!> \par History
136!> 04.2004 created
137!> 02.2006 Reorganized the structure of the restart for Metadynamics (teo)
138!> cleaned the metadynamic type
139!> \author - alessandro laio and fawzi mohamed
140!> - Teodoro Laino [tlaino] - University of Zurich. 11.2007
141!> - Teodoro Laino [tlaino] - University of Zurich. 10.2008
142!> Major rewriting and addition of multiple walkers
143! **************************************************************************************************
144 SUBROUTINE metadyn_create(meta_env, n_colvar, dt, para_env, metadyn_section)
145 TYPE(meta_env_type), INTENT(OUT) :: meta_env
146 INTEGER, INTENT(in) :: n_colvar
147 REAL(dp), INTENT(in) :: dt
148 TYPE(mp_para_env_type), POINTER :: para_env
149 TYPE(section_vals_type), POINTER :: metadyn_section
150
151 INTEGER :: i
152 LOGICAL :: do_langevin
153
154 NULLIFY (meta_env%multiple_walkers, &
155 meta_env%metadyn_section, &
156 meta_env%time, &
157 meta_env%hills_env)
158
159 meta_env%use_plumed = .false.
160 meta_env%plumed_input_file = ""
161 meta_env%metadyn_section => metadyn_section
162 meta_env%restart = .true.
163 meta_env%n_colvar = n_colvar
164 meta_env%para_env => para_env
165 CALL para_env%retain()
166
167 meta_env%ekin_s = 0.0_dp
168 meta_env%epot_s = 0.0_dp
169 meta_env%epot_walls = 0.0_dp
170 meta_env%n_steps = 0
171 meta_env%dt = dt
172 meta_env%tempcontrol = .false.
173
174 ! Hills_env
175 ALLOCATE (meta_env%hills_env)
176 ALLOCATE (meta_env%hills_env%ss_history(n_colvar, 0))
177 ALLOCATE (meta_env%hills_env%delta_s_history(n_colvar, 0))
178 ALLOCATE (meta_env%hills_env%ww_history(0))
179 ALLOCATE (meta_env%hills_env%invdt_history(0))
180 meta_env%hills_env%n_hills = 0
181 meta_env%hills_env%energy = 0.0_dp
182 meta_env%hills_env%restart = .true.
183
184 ! Colvar
185 ALLOCATE (meta_env%metavar(n_colvar))
186 DO i = 1, n_colvar
187 NULLIFY (meta_env%metavar(i)%walls)
188 meta_env%metavar(i)%mass = -huge(0.0_dp)
189 meta_env%metavar(i)%lambda = -huge(0.0_dp)
190 meta_env%metavar(i)%gamma = 0.0_dp
191 meta_env%metavar(i)%ss = 0.0_dp
192 meta_env%metavar(i)%ss0 = 0.0_dp
193 meta_env%metavar(i)%ff_s = 0.0_dp
194 meta_env%metavar(i)%vvp = 0.0_dp
195 meta_env%metavar(i)%epot_s = 0.0_dp
196 meta_env%metavar(i)%epot_walls = 0.0_dp
197 meta_env%metavar(i)%delta_s = 0.0_dp
198 meta_env%metavar(i)%ff_hills = 0.0_dp
199 meta_env%metavar(i)%ff_walls = 0.0_dp
200 meta_env%metavar(i)%do_wall = .false.
201 meta_env%metavar(i)%periodic = .false.
202 meta_env%metavar(i)%icolvar = 0
203 END DO
204
205 ! Multiple Walkers
206 CALL section_vals_val_get(metadyn_section, "MULTIPLE_WALKERS%_SECTION_PARAMETERS_", &
207 l_val=meta_env%do_multiple_walkers)
208 IF (meta_env%do_multiple_walkers) THEN
209 ALLOCATE (meta_env%multiple_walkers)
210
211 ! Walkers status and Walkers file name
212 NULLIFY (meta_env%multiple_walkers%walkers_status, &
213 meta_env%multiple_walkers%walkers_file_name)
214 meta_env%multiple_walkers%n_hills_local = 0
215 END IF
216
217 CALL section_vals_val_get(metadyn_section, "LANGEVIN", l_val=do_langevin)
218 IF (do_langevin) THEN
219 ALLOCATE (meta_env%rng(meta_env%n_colvar))
220 END IF
221 END SUBROUTINE metadyn_create
222
223! **************************************************************************************************
224!> \brief sets the meta_env
225!> \param meta_env ...
226!> \param time ...
227!> \author alessandro laio and fawzi mohamed
228! **************************************************************************************************
229 SUBROUTINE set_meta_env(meta_env, time)
230 TYPE(meta_env_type), INTENT(IN), POINTER :: meta_env
231 REAL(kind=dp), OPTIONAL, POINTER :: time
232
233 IF (ASSOCIATED(meta_env)) THEN
234 IF (PRESENT(time)) THEN
235 NULLIFY (meta_env%time)
236 meta_env%time => time
237 END IF
238 END IF
239 END SUBROUTINE set_meta_env
240
241! **************************************************************************************************
242!> \brief releases the meta_env
243!> \param meta_env ...
244!> \author alessandro laio and fawzi mohamed
245! **************************************************************************************************
246 SUBROUTINE meta_env_release(meta_env)
247 TYPE(meta_env_type), INTENT(INOUT) :: meta_env
248
249 INTEGER :: i
250
251 CALL mp_para_env_release(meta_env%para_env)
252 IF (ASSOCIATED(meta_env%metavar)) THEN
253 DO i = 1, SIZE(meta_env%metavar)
254 IF (ASSOCIATED(meta_env%metavar(i)%walls)) THEN
255 DEALLOCATE (meta_env%metavar(i)%walls)
256 END IF
257 END DO
258 DEALLOCATE (meta_env%metavar)
259 END IF
260
261 ! Hills env
262 CALL hills_env_release(meta_env%hills_env)
263 ! Walkers type
264 IF (ASSOCIATED(meta_env%multiple_walkers)) THEN
265 IF (ASSOCIATED(meta_env%multiple_walkers%walkers_status)) THEN
266 DEALLOCATE (meta_env%multiple_walkers%walkers_status)
267 END IF
268 IF (ASSOCIATED(meta_env%multiple_walkers%walkers_file_name)) THEN
269 DEALLOCATE (meta_env%multiple_walkers%walkers_file_name)
270 END IF
271 DEALLOCATE (meta_env%multiple_walkers)
272 END IF
273
274 ! Langevin on COLVARS
275 IF (meta_env%langevin) &
276 DEALLOCATE (meta_env%rng)
277
278 NULLIFY (meta_env%time)
279 NULLIFY (meta_env%metadyn_section)
280 END SUBROUTINE meta_env_release
281
282! **************************************************************************************************
283!> \brief releases the hills_env
284!> \param hills_env ...
285!> \author Teodoro Laino [tlaino] - University of Zurich 10.2008
286! **************************************************************************************************
287 SUBROUTINE hills_env_release(hills_env)
288 TYPE(hills_env_type), POINTER :: hills_env
289
290 IF (ASSOCIATED(hills_env)) THEN
291 IF (ASSOCIATED(hills_env%ss_history)) THEN
292 DEALLOCATE (hills_env%ss_history)
293 END IF
294 IF (ASSOCIATED(hills_env%delta_s_history)) THEN
295 DEALLOCATE (hills_env%delta_s_history)
296 END IF
297 IF (ASSOCIATED(hills_env%ww_history)) THEN
298 DEALLOCATE (hills_env%ww_history)
299 END IF
300 IF (ASSOCIATED(hills_env%invdt_history)) THEN
301 DEALLOCATE (hills_env%invdt_history)
302 END IF
303 DEALLOCATE (hills_env)
304 END IF
305 END SUBROUTINE hills_env_release
306
307END MODULE metadynamics_types
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition gamma.F:15
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_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
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
metadynamics_types
defines types for metadynamics calculation
Definition metadynamics_types.F:13
metadynamics_types::set_meta_env
subroutine, public set_meta_env(meta_env, time)
sets the meta_env
Definition metadynamics_types.F:230
metadynamics_types::metadyn_create
subroutine, public metadyn_create(meta_env, n_colvar, dt, para_env, metadyn_section)
allocates a metadynamic environment (performs only minimal initialization)
Definition metadynamics_types.F:145
metadynamics_types::meta_env_release
subroutine, public meta_env_release(meta_env)
releases the meta_env
Definition metadynamics_types.F:247
parallel_rng_types
Parallel (pseudo)random number generator (RNG) for multiple streams and substreams of random numbers.
Definition parallel_rng_types.F:51
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
metadynamics_types::hills_env_type
defines types for HILLS
Definition metadynamics_types.F:40
metadynamics_types::meta_env_type
defines meta_env type
Definition metadynamics_types.F:95
metadynamics_types::metavar_type
defines types for COLVAR used in the metadynamics
Definition metadynamics_types.F:69
metadynamics_types::multiple_walkers_type
defines types for multiple walkers run
Definition metadynamics_types.F:82
parallel_rng_types::rng_stream_type
Definition parallel_rng_types.F:157