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metadynamics_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 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, slow_growth, wtcontrol
42 !RG Adaptive hills
43 REAL(kind=dp) :: ww, min_disp, energy
44 INTEGER :: n_hills, nt_hills, min_nt_hills
45 INTEGER :: old_hill_number, old_hill_step
46 !RG Adaptive hills
47 REAL(kind=dp), DIMENSION(:, :), POINTER :: ss_history
48 REAL(kind=dp), DIMENSION(:, :), POINTER :: delta_s_history
49 REAL(kind=dp), DIMENSION(:), POINTER :: ww_history
50 REAL(kind=dp), DIMENSION(:), POINTER :: invdt_history
51 !Hills tail damping
52 REAL(kind=dp) :: tail_cutoff
53 INTEGER :: p_exp, q_exp
54 END TYPE hills_env_type
55
56! **************************************************************************************************
57!> \brief defines types for WALLS
58! **************************************************************************************************
59 TYPE wall_type
60 INTEGER :: id_type, id_direction
61 REAL(kind=dp) :: pos, pos0
62 REAL(kind=dp) :: k_quadratic, k_quartic, ww_gauss, sigma_gauss
63 END TYPE wall_type
64
65! **************************************************************************************************
66!> \brief defines types for COLVAR used in the metadynamics
67! **************************************************************************************************
68 TYPE metavar_type
69 INTEGER :: icolvar
70 LOGICAL :: do_wall, periodic
71 REAL(kind=dp) :: mass, lambda, vvp
72 REAL(kind=dp) :: gamma
73 REAL(kind=dp) :: epot_s, delta_s, epot_walls
74 REAL(kind=dp) :: ss, ss0, ff_s, ff_hills, ff_walls
75 TYPE(wall_type), DIMENSION(:), POINTER :: walls
76 END TYPE metavar_type
77
78! **************************************************************************************************
79!> \brief defines types for multiple walkers run
80! **************************************************************************************************
81 TYPE multiple_walkers_type
82 INTEGER :: n_hills_local
83 INTEGER :: walker_id
84 INTEGER :: walkers_tot_nr
85 INTEGER :: walkers_freq_comm
86 INTEGER, DIMENSION(:), POINTER :: walkers_status
87 CHARACTER(LEN=default_path_length), &
88 DIMENSION(:), POINTER :: walkers_file_name
89 END TYPE multiple_walkers_type
90
91! **************************************************************************************************
92!> \brief defines meta_env type
93! **************************************************************************************************
94 TYPE meta_env_type
95 LOGICAL :: do_hills, do_multiple_walkers
96 LOGICAL :: extended_lagrange
97 LOGICAL :: well_tempered
98 LOGICAL :: langevin
99 LOGICAL :: use_plumed
100 CHARACTER(LEN=default_path_length) :: plumed_input_file
101 INTEGER :: n_colvar
102 REAL(kind=dp) :: ekin_s, epot_s, dt, &
103 avg_temp, epot_walls
104 LOGICAL :: tempcontrol, restart
105 REAL(kind=dp) :: temp_wanted, toll_temp
106 REAL(kind=dp) :: delta_t, invdt, &
107 wtgamma, wttemperature
108 INTEGER :: n_steps
109 ! time pointer should never be allocated itself.. that's a quite bad
110 ! choice derived from the md_env.. So whenever the meta_env type is
111 ! used the pointer time should be pointer to the high level time counter
112 REAL(kind=dp), POINTER :: time
113 TYPE(hills_env_type), POINTER :: hills_env
114 TYPE(metavar_type), POINTER, DIMENSION(:) :: metavar
115 TYPE(multiple_walkers_type), POINTER :: multiple_walkers
116 TYPE(mp_para_env_type), POINTER :: para_env
117 TYPE(section_vals_type), POINTER :: metadyn_section
118 TYPE(rng_stream_type), DIMENSION(:), &
119 ALLOCATABLE :: rng
120 INTEGER :: tamcsteps
121 REAL(kind=dp) :: zdt
122 END TYPE meta_env_type
123
124CONTAINS
125
126! **************************************************************************************************
127!> \brief allocates a metadynamic environment (performs only minimal
128!> initialization)
129!> \param meta_env the meta env_ that will be allocated
130!> \param n_colvar number of collectiva variables
131!> \param dt ...
132!> \param para_env ...
133!> \param metadyn_section ...
134!> \par History
135!> 04.2004 created
136!> 02.2006 Reorganized the structure of the restart for Metadynamics (teo)
137!> cleaned the metadynamic type
138!> \author - alessandro laio and fawzi mohamed
139!> - Teodoro Laino [tlaino] - University of Zurich. 11.2007
140!> - Teodoro Laino [tlaino] - University of Zurich. 10.2008
141!> Major rewriting and addition of multiple walkers
142! **************************************************************************************************
143 SUBROUTINE metadyn_create(meta_env, n_colvar, dt, para_env, metadyn_section)
144 TYPE(meta_env_type), INTENT(OUT) :: meta_env
145 INTEGER, INTENT(in) :: n_colvar
146 REAL(dp), INTENT(in) :: dt
147 TYPE(mp_para_env_type), POINTER :: para_env
148 TYPE(section_vals_type), POINTER :: metadyn_section
149
150 INTEGER :: i
151 LOGICAL :: do_langevin
152
153 NULLIFY (meta_env%multiple_walkers, &
154 meta_env%metadyn_section, &
155 meta_env%time, &
156 meta_env%hills_env)
157
158 meta_env%use_plumed = .false.
159 meta_env%plumed_input_file = ""
160 meta_env%metadyn_section => metadyn_section
161 meta_env%restart = .true.
162 meta_env%n_colvar = n_colvar
163 meta_env%para_env => para_env
164 CALL para_env%retain()
165
166 meta_env%ekin_s = 0.0_dp
167 meta_env%epot_s = 0.0_dp
168 meta_env%epot_walls = 0.0_dp
169 meta_env%n_steps = 0
170 meta_env%dt = dt
171 meta_env%tempcontrol = .false.
172
173 ! Hills_env
174 ALLOCATE (meta_env%hills_env)
175 ALLOCATE (meta_env%hills_env%ss_history(n_colvar, 0))
176 ALLOCATE (meta_env%hills_env%delta_s_history(n_colvar, 0))
177 ALLOCATE (meta_env%hills_env%ww_history(0))
178 ALLOCATE (meta_env%hills_env%invdt_history(0))
179 meta_env%hills_env%n_hills = 0
180 meta_env%hills_env%energy = 0.0_dp
181 meta_env%hills_env%restart = .true.
182
183 ! Colvar
184 ALLOCATE (meta_env%metavar(n_colvar))
185 DO i = 1, n_colvar
186 NULLIFY (meta_env%metavar(i)%walls)
187 meta_env%metavar(i)%mass = -huge(0.0_dp)
188 meta_env%metavar(i)%lambda = -huge(0.0_dp)
189 meta_env%metavar(i)%gamma = 0.0_dp
190 meta_env%metavar(i)%ss = 0.0_dp
191 meta_env%metavar(i)%ss0 = 0.0_dp
192 meta_env%metavar(i)%ff_s = 0.0_dp
193 meta_env%metavar(i)%vvp = 0.0_dp
194 meta_env%metavar(i)%epot_s = 0.0_dp
195 meta_env%metavar(i)%epot_walls = 0.0_dp
196 meta_env%metavar(i)%delta_s = 0.0_dp
197 meta_env%metavar(i)%ff_hills = 0.0_dp
198 meta_env%metavar(i)%ff_walls = 0.0_dp
199 meta_env%metavar(i)%do_wall = .false.
200 meta_env%metavar(i)%periodic = .false.
201 meta_env%metavar(i)%icolvar = 0
202 END DO
203
204 ! Multiple Walkers
205 CALL section_vals_val_get(metadyn_section, "MULTIPLE_WALKERS%_SECTION_PARAMETERS_", &
206 l_val=meta_env%do_multiple_walkers)
207 IF (meta_env%do_multiple_walkers) THEN
208 ALLOCATE (meta_env%multiple_walkers)
209
210 ! Walkers status and Walkers file name
211 NULLIFY (meta_env%multiple_walkers%walkers_status, &
212 meta_env%multiple_walkers%walkers_file_name)
213 meta_env%multiple_walkers%n_hills_local = 0
214 END IF
215
216 CALL section_vals_val_get(metadyn_section, "LANGEVIN", l_val=do_langevin)
217 IF (do_langevin) THEN
218 ALLOCATE (meta_env%rng(meta_env%n_colvar))
219 END IF
220 END SUBROUTINE metadyn_create
221
222! **************************************************************************************************
223!> \brief sets the meta_env
224!> \param meta_env ...
225!> \param time ...
226!> \author alessandro laio and fawzi mohamed
227! **************************************************************************************************
228 SUBROUTINE set_meta_env(meta_env, time)
229 TYPE(meta_env_type), INTENT(IN), POINTER :: meta_env
230 REAL(kind=dp), OPTIONAL, POINTER :: time
231
232 IF (ASSOCIATED(meta_env)) THEN
233 IF (PRESENT(time)) THEN
234 NULLIFY (meta_env%time)
235 meta_env%time => time
236 END IF
237 END IF
238 END SUBROUTINE set_meta_env
239
240! **************************************************************************************************
241!> \brief releases the meta_env
242!> \param meta_env ...
243!> \author alessandro laio and fawzi mohamed
244! **************************************************************************************************
245 SUBROUTINE meta_env_release(meta_env)
246 TYPE(meta_env_type), INTENT(INOUT) :: meta_env
247
248 INTEGER :: i
249
250 CALL mp_para_env_release(meta_env%para_env)
251 IF (ASSOCIATED(meta_env%metavar)) THEN
252 DO i = 1, SIZE(meta_env%metavar)
253 IF (ASSOCIATED(meta_env%metavar(i)%walls)) THEN
254 DEALLOCATE (meta_env%metavar(i)%walls)
255 END IF
256 END DO
257 DEALLOCATE (meta_env%metavar)
258 END IF
259
260 ! Hills env
261 CALL hills_env_release(meta_env%hills_env)
262 ! Walkers type
263 IF (ASSOCIATED(meta_env%multiple_walkers)) THEN
264 IF (ASSOCIATED(meta_env%multiple_walkers%walkers_status)) THEN
265 DEALLOCATE (meta_env%multiple_walkers%walkers_status)
266 END IF
267 IF (ASSOCIATED(meta_env%multiple_walkers%walkers_file_name)) THEN
268 DEALLOCATE (meta_env%multiple_walkers%walkers_file_name)
269 END IF
270 DEALLOCATE (meta_env%multiple_walkers)
271 END IF
272
273 ! Langevin on COLVARS
274 IF (meta_env%langevin) &
275 DEALLOCATE (meta_env%rng)
276
277 NULLIFY (meta_env%time)
278 NULLIFY (meta_env%metadyn_section)
279 END SUBROUTINE meta_env_release
280
281! **************************************************************************************************
282!> \brief releases the hills_env
283!> \param hills_env ...
284!> \author Teodoro Laino [tlaino] - University of Zurich 10.2008
285! **************************************************************************************************
286 SUBROUTINE hills_env_release(hills_env)
287 TYPE(hills_env_type), POINTER :: hills_env
288
289 IF (ASSOCIATED(hills_env)) THEN
290 IF (ASSOCIATED(hills_env%ss_history)) THEN
291 DEALLOCATE (hills_env%ss_history)
292 END IF
293 IF (ASSOCIATED(hills_env%delta_s_history)) THEN
294 DEALLOCATE (hills_env%delta_s_history)
295 END IF
296 IF (ASSOCIATED(hills_env%ww_history)) THEN
297 DEALLOCATE (hills_env%ww_history)
298 END IF
299 IF (ASSOCIATED(hills_env%invdt_history)) THEN
300 DEALLOCATE (hills_env%invdt_history)
301 END IF
302 DEALLOCATE (hills_env)
303 END IF
304 END SUBROUTINE hills_env_release
305
306END 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:1040
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:229
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:144
metadynamics_types::meta_env_release
subroutine, public meta_env_release(meta_env)
releases the meta_env
Definition metadynamics_types.F:246
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:126
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:94
metadynamics_types::metavar_type
defines types for COLVAR used in the metadynamics
Definition metadynamics_types.F:68
metadynamics_types::multiple_walkers_type
defines types for multiple walkers run
Definition metadynamics_types.F:81
parallel_rng_types::rng_stream_type
Definition parallel_rng_types.F:157