Line data Source code
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 : !> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
10 : ! **************************************************************************************************
11 : MODULE csvr_system_mapping
12 :
13 : USE csvr_system_types, ONLY: csvr_system_type,&
14 : csvr_thermo_create
15 : USE distribution_1d_types, ONLY: distribution_1d_type
16 : USE extended_system_types, ONLY: debug_isotropic_limit,&
17 : map_info_type
18 : USE input_constants, ONLY: &
19 : do_thermo_communication, do_thermo_no_communication, do_thermo_only_master, &
20 : isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
21 : nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, npt_f_ensemble, npt_i_ensemble, &
22 : npt_ia_ensemble, nve_ensemble, nvt_ensemble, reftraj_ensemble
23 : USE kinds, ONLY: dp
24 : USE message_passing, ONLY: mp_para_env_type
25 : USE molecule_kind_types, ONLY: molecule_kind_type
26 : USE molecule_types, ONLY: global_constraint_type,&
27 : molecule_type
28 : USE simpar_types, ONLY: simpar_type
29 : USE thermostat_mapping, ONLY: init_baro_map_info,&
30 : thermostat_mapping_region
31 : USE thermostat_types, ONLY: thermostat_info_type
32 : #include "../../base/base_uses.f90"
33 :
34 : IMPLICIT NONE
35 :
36 : PRIVATE
37 :
38 : ! *** Global parameters ***
39 :
40 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'csvr_system_mapping'
41 :
42 : PUBLIC :: csvr_to_particle_mapping, csvr_to_barostat_mapping, &
43 : csvr_to_shell_mapping
44 :
45 : CONTAINS
46 :
47 : ! **************************************************************************************************
48 : !> \brief Creates the thermostatting for the barostat
49 : !> \param simpar ...
50 : !> \param csvr ...
51 : !> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
52 : ! **************************************************************************************************
53 32 : SUBROUTINE csvr_to_barostat_mapping(simpar, csvr)
54 : TYPE(simpar_type), POINTER :: simpar
55 : TYPE(csvr_system_type), POINTER :: csvr
56 :
57 : INTEGER :: i, ndeg
58 : TYPE(map_info_type), POINTER :: map_info
59 :
60 32 : SELECT CASE (simpar%ensemble)
61 : CASE DEFAULT
62 0 : CPABORT('Never reach this point!')
63 : CASE (npt_i_ensemble, npt_f_ensemble, npt_ia_ensemble)
64 32 : map_info => csvr%map_info
65 32 : map_info%dis_type = do_thermo_only_master
66 :
67 : ! Counting the total number of thermostats ( 1 for NPT_I, NPT_IA, and NPT_F )
68 32 : csvr%loc_num_csvr = 1
69 32 : csvr%glob_num_csvr = 1
70 32 : IF (simpar%ensemble == npt_f_ensemble) THEN
71 4 : ndeg = 9
72 : ELSE
73 28 : ndeg = 1
74 : END IF
75 :
76 32 : CALL init_baro_map_info(map_info, ndeg, csvr%loc_num_csvr)
77 32 : CALL csvr_thermo_create(csvr)
78 :
79 : ! Now that we know how many there are stick this into csvr%nkt
80 : ! (number of degrees of freedom times k_B T )
81 96 : DO i = 1, csvr%loc_num_csvr
82 32 : csvr%nvt(i)%nkt = simpar%temp_baro_ext*ndeg
83 32 : csvr%nvt(i)%degrees_of_freedom = ndeg
84 32 : IF (debug_isotropic_limit) THEN
85 : csvr%nvt(i)%nkt = simpar%temp_baro_ext
86 : csvr%nvt(i)%degrees_of_freedom = 1
87 : END IF
88 : END DO
89 : END SELECT
90 :
91 32 : END SUBROUTINE csvr_to_barostat_mapping
92 :
93 : ! **************************************************************************************************
94 : !> \brief Creates the thermostatting maps
95 : !> \param thermostat_info ...
96 : !> \param simpar ...
97 : !> \param local_molecules ...
98 : !> \param molecule_set ...
99 : !> \param molecule_kind_set ...
100 : !> \param csvr ...
101 : !> \param para_env ...
102 : !> \param gci ...
103 : !> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
104 : ! **************************************************************************************************
105 124 : SUBROUTINE csvr_to_particle_mapping(thermostat_info, simpar, local_molecules, &
106 : molecule_set, molecule_kind_set, csvr, para_env, gci)
107 :
108 : TYPE(thermostat_info_type), POINTER :: thermostat_info
109 : TYPE(simpar_type), POINTER :: simpar
110 : TYPE(distribution_1d_type), POINTER :: local_molecules
111 : TYPE(molecule_type), POINTER :: molecule_set(:)
112 : TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
113 : TYPE(csvr_system_type), POINTER :: csvr
114 : TYPE(mp_para_env_type), POINTER :: para_env
115 : TYPE(global_constraint_type), POINTER :: gci
116 :
117 : INTEGER :: i, imap, j, natoms_local, &
118 : sum_of_thermostats
119 124 : INTEGER, DIMENSION(:), POINTER :: deg_of_freedom, massive_atom_list
120 : REAL(KIND=dp) :: fac
121 : TYPE(map_info_type), POINTER :: map_info
122 :
123 124 : NULLIFY (massive_atom_list, deg_of_freedom)
124 124 : SELECT CASE (simpar%ensemble)
125 : CASE DEFAULT
126 0 : CPABORT('Unknown ensemble!')
127 : CASE (nve_ensemble, isokin_ensemble, npe_f_ensemble, npe_i_ensemble, nph_uniaxial_ensemble, &
128 : nph_uniaxial_damped_ensemble, reftraj_ensemble, langevin_ensemble)
129 0 : CPABORT('Never reach this point!')
130 : CASE (nvt_ensemble, npt_i_ensemble, npt_f_ensemble, npt_ia_ensemble)
131 :
132 : CALL setup_csvr_thermostat(csvr, thermostat_info, deg_of_freedom, &
133 : massive_atom_list, molecule_kind_set, local_molecules, molecule_set, &
134 124 : para_env, natoms_local, simpar, sum_of_thermostats, gci)
135 :
136 : ! Sum up the number of degrees of freedom on each thermostat.
137 : ! first: initialize the target
138 124 : map_info => csvr%map_info
139 1914 : map_info%s_kin = 0.0_dp
140 496 : DO i = 1, 3
141 89596 : DO j = 1, natoms_local
142 89472 : map_info%p_kin(i, j)%point = map_info%p_kin(i, j)%point + 1
143 : END DO
144 : END DO
145 :
146 : ! If thermostats are replicated but molecules distributed, we have to
147 : ! sum s_kin over all processors
148 360 : IF (map_info%dis_type == do_thermo_communication) CALL para_env%sum(map_info%s_kin)
149 :
150 : ! We know the total number of system thermostats.
151 124 : IF ((sum_of_thermostats == 1) .AND. (map_info%dis_type /= do_thermo_no_communication)) THEN
152 64 : fac = map_info%s_kin(1) - deg_of_freedom(1) - simpar%nfree_rot_transl
153 64 : IF (fac == 0.0_dp) THEN
154 0 : CPABORT('Zero degrees of freedom. Nothing to thermalize!')
155 : END IF
156 64 : csvr%nvt(1)%nkt = simpar%temp_ext*fac
157 64 : csvr%nvt(1)%degrees_of_freedom = FLOOR(fac)
158 : ELSE
159 1778 : DO i = 1, csvr%loc_num_csvr
160 1718 : imap = map_info%map_index(i)
161 1718 : fac = (map_info%s_kin(imap) - deg_of_freedom(i))
162 1718 : csvr%nvt(i)%nkt = simpar%temp_ext*fac
163 1778 : csvr%nvt(i)%degrees_of_freedom = FLOOR(fac)
164 : END DO
165 : END IF
166 :
167 124 : DEALLOCATE (deg_of_freedom)
168 248 : DEALLOCATE (massive_atom_list)
169 : END SELECT
170 :
171 124 : END SUBROUTINE csvr_to_particle_mapping
172 :
173 : ! **************************************************************************************************
174 : !> \brief Main general setup for CSVR thermostats
175 : !> \param csvr ...
176 : !> \param thermostat_info ...
177 : !> \param deg_of_freedom ...
178 : !> \param massive_atom_list ...
179 : !> \param molecule_kind_set ...
180 : !> \param local_molecules ...
181 : !> \param molecule_set ...
182 : !> \param para_env ...
183 : !> \param natoms_local ...
184 : !> \param simpar ...
185 : !> \param sum_of_thermostats ...
186 : !> \param gci ...
187 : !> \param shell ...
188 : !> \author Teodoro Laino [tlaino] - University of Zurich - 10.2007
189 : ! **************************************************************************************************
190 260 : SUBROUTINE setup_csvr_thermostat(csvr, thermostat_info, deg_of_freedom, &
191 : massive_atom_list, molecule_kind_set, local_molecules, molecule_set, &
192 : para_env, natoms_local, simpar, sum_of_thermostats, gci, shell)
193 :
194 : TYPE(csvr_system_type), POINTER :: csvr
195 : TYPE(thermostat_info_type), POINTER :: thermostat_info
196 : INTEGER, DIMENSION(:), POINTER :: deg_of_freedom, massive_atom_list
197 : TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
198 : TYPE(distribution_1d_type), POINTER :: local_molecules
199 : TYPE(molecule_type), POINTER :: molecule_set(:)
200 : TYPE(mp_para_env_type), POINTER :: para_env
201 : INTEGER, INTENT(OUT) :: natoms_local
202 : TYPE(simpar_type), POINTER :: simpar
203 : INTEGER, INTENT(OUT) :: sum_of_thermostats
204 : TYPE(global_constraint_type), POINTER :: gci
205 : LOGICAL, INTENT(IN), OPTIONAL :: shell
206 :
207 : INTEGER :: nkind, number, region
208 : LOGICAL :: do_shell
209 : TYPE(map_info_type), POINTER :: map_info
210 :
211 130 : do_shell = .FALSE.
212 130 : IF (PRESENT(shell)) do_shell = shell
213 130 : map_info => csvr%map_info
214 :
215 130 : nkind = SIZE(molecule_kind_set)
216 130 : sum_of_thermostats = thermostat_info%sum_of_thermostats
217 130 : map_info%dis_type = thermostat_info%dis_type
218 130 : number = thermostat_info%number_of_thermostats
219 130 : region = csvr%region
220 :
221 : CALL thermostat_mapping_region(map_info, deg_of_freedom, massive_atom_list, &
222 : molecule_kind_set, local_molecules, molecule_set, para_env, natoms_local, &
223 : simpar, number, region, gci, do_shell, thermostat_info%map_loc_thermo_gen, &
224 130 : sum_of_thermostats)
225 :
226 : ! This is the local number of available thermostats
227 130 : csvr%loc_num_csvr = number
228 130 : csvr%glob_num_csvr = sum_of_thermostats
229 130 : CALL csvr_thermo_create(csvr)
230 :
231 130 : END SUBROUTINE setup_csvr_thermostat
232 :
233 : ! **************************************************************************************************
234 : !> \brief ...
235 : !> \param thermostat_info ...
236 : !> \param simpar ...
237 : !> \param local_molecules ...
238 : !> \param molecule_set ...
239 : !> \param molecule_kind_set ...
240 : !> \param csvr ...
241 : !> \param para_env ...
242 : !> \param gci ...
243 : !> \author Teodoro Laino [tlaino] - University of Zurich - 10.2007
244 : ! **************************************************************************************************
245 6 : SUBROUTINE csvr_to_shell_mapping(thermostat_info, simpar, local_molecules, &
246 : molecule_set, molecule_kind_set, csvr, para_env, gci)
247 :
248 : TYPE(thermostat_info_type), POINTER :: thermostat_info
249 : TYPE(simpar_type), POINTER :: simpar
250 : TYPE(distribution_1d_type), POINTER :: local_molecules
251 : TYPE(molecule_type), POINTER :: molecule_set(:)
252 : TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
253 : TYPE(csvr_system_type), POINTER :: csvr
254 : TYPE(mp_para_env_type), POINTER :: para_env
255 : TYPE(global_constraint_type), POINTER :: gci
256 :
257 : INTEGER :: i, imap, j, nshell_local, &
258 : sum_of_thermostats
259 6 : INTEGER, DIMENSION(:), POINTER :: deg_of_freedom, massive_shell_list
260 : TYPE(map_info_type), POINTER :: map_info
261 :
262 6 : NULLIFY (massive_shell_list, deg_of_freedom)
263 :
264 6 : SELECT CASE (simpar%ensemble)
265 : CASE DEFAULT
266 0 : CPABORT('Unknown ensemble!')
267 : CASE (isokin_ensemble, nph_uniaxial_ensemble, &
268 : nph_uniaxial_damped_ensemble, reftraj_ensemble, langevin_ensemble)
269 0 : CPABORT('Never reach this point!')
270 : CASE (nve_ensemble, npe_f_ensemble, npe_i_ensemble, nvt_ensemble, npt_i_ensemble, npt_f_ensemble, &
271 : npt_ia_ensemble)
272 :
273 : CALL setup_csvr_thermostat(csvr, thermostat_info, deg_of_freedom, massive_shell_list, &
274 : molecule_kind_set, local_molecules, molecule_set, para_env, nshell_local, &
275 6 : simpar, sum_of_thermostats, gci, shell=.TRUE.)
276 :
277 6 : map_info => csvr%map_info
278 : ! Sum up the number of degrees of freedom on each thermostat.
279 : ! first: initialize the target
280 200 : map_info%s_kin = 0.0_dp
281 294 : DO j = 1, nshell_local
282 1158 : DO i = 1, 3
283 1152 : map_info%p_kin(i, j)%point = map_info%p_kin(i, j)%point + 1
284 : END DO
285 : END DO
286 :
287 : ! If thermostats are replicated but molecules distributed, we have to
288 : ! sum s_kin over all processors
289 10 : IF (map_info%dis_type == do_thermo_communication) CALL para_env%sum(map_info%s_kin)
290 :
291 : ! Now that we know how many there are stick this into csvr%nkt
292 : ! (number of degrees of freedom times k_B T )
293 200 : DO i = 1, csvr%loc_num_csvr
294 194 : imap = map_info%map_index(i)
295 194 : csvr%nvt(i)%nkt = simpar%temp_sh_ext*map_info%s_kin(imap)
296 200 : csvr%nvt(i)%degrees_of_freedom = FLOOR(map_info%s_kin(imap))
297 : END DO
298 :
299 6 : DEALLOCATE (deg_of_freedom)
300 6 : DEALLOCATE (massive_shell_list)
301 : END SELECT
302 :
303 6 : END SUBROUTINE csvr_to_shell_mapping
304 :
305 : END MODULE csvr_system_mapping
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