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csvr_system_init.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!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
10! **************************************************************************************************
11MODULE csvr_system_init
12
13 USE csvr_system_mapping, ONLY: csvr_to_barostat_mapping,&
14 csvr_to_particle_mapping,&
15 csvr_to_shell_mapping
16 USE csvr_system_types, ONLY: csvr_system_type
17 USE distribution_1d_types, ONLY: distribution_1d_type
18 USE input_section_types, ONLY: section_vals_get,&
19 section_vals_get_subs_vals,&
20 section_vals_type,&
21 section_vals_val_get
22 USE message_passing, ONLY: mp_para_env_type
23 USE molecule_kind_types, ONLY: molecule_kind_type
24 USE molecule_types, ONLY: global_constraint_type,&
25 molecule_type
26 USE parallel_rng_types, ONLY: rng_record_length,&
27 rng_stream_type_from_record
28 USE simpar_types, ONLY: simpar_type
29 USE thermostat_types, ONLY: thermostat_info_type
30#include "../../base/base_uses.f90"
31
32 IMPLICIT NONE
33
34 PRIVATE
35
36 PUBLIC :: initialize_csvr_part, initialize_csvr_baro, &
37 initialize_csvr_shell
38
39 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'csvr_system_init'
40
41CONTAINS
42
43! **************************************************************************************************
44!> \brief fire up the thermostats, if NPT
45!> \param simpar ...
46!> \param csvr ...
47!> \param csvr_section ...
48!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
49! **************************************************************************************************
50 SUBROUTINE initialize_csvr_baro(simpar, csvr, csvr_section)
51
52 TYPE(simpar_type), POINTER :: simpar
53 TYPE(csvr_system_type), POINTER :: csvr
54 TYPE(section_vals_type), POINTER :: csvr_section
55
56 CALL csvr_to_barostat_mapping(simpar, csvr)
57 CALL restart_csvr(csvr, csvr_section)
58
59 END SUBROUTINE initialize_csvr_baro
60
61! **************************************************************************************************
62!> \brief ...
63!> \param thermostat_info ...
64!> \param simpar ...
65!> \param local_molecules ...
66!> \param molecule ...
67!> \param molecule_kind_set ...
68!> \param para_env ...
69!> \param csvr ...
70!> \param csvr_section ...
71!> \param gci ...
72!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
73! **************************************************************************************************
74 SUBROUTINE initialize_csvr_part(thermostat_info, simpar, local_molecules, &
75 molecule, molecule_kind_set, para_env, csvr, csvr_section, &
76 gci)
77
78 TYPE(thermostat_info_type), POINTER :: thermostat_info
79 TYPE(simpar_type), POINTER :: simpar
80 TYPE(distribution_1d_type), POINTER :: local_molecules
81 TYPE(molecule_type), POINTER :: molecule(:)
82 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
83 TYPE(mp_para_env_type), POINTER :: para_env
84 TYPE(csvr_system_type), POINTER :: csvr
85 TYPE(section_vals_type), POINTER :: csvr_section
86 TYPE(global_constraint_type), POINTER :: gci
87
88 CALL csvr_to_particle_mapping(thermostat_info, simpar, local_molecules, &
89 molecule, molecule_kind_set, csvr, para_env, gci)
90 CALL restart_csvr(csvr, csvr_section)
91
92 END SUBROUTINE initialize_csvr_part
93
94! **************************************************************************************************
95!> \brief ...
96!> \param thermostat_info ...
97!> \param simpar ...
98!> \param local_molecules ...
99!> \param molecule ...
100!> \param molecule_kind_set ...
101!> \param para_env ...
102!> \param csvr ...
103!> \param csvr_section ...
104!> \param gci ...
105!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
106! **************************************************************************************************
107 SUBROUTINE initialize_csvr_shell(thermostat_info, simpar, local_molecules, &
108 molecule, molecule_kind_set, para_env, csvr, csvr_section, &
109 gci)
110
111 TYPE(thermostat_info_type), POINTER :: thermostat_info
112 TYPE(simpar_type), POINTER :: simpar
113 TYPE(distribution_1d_type), POINTER :: local_molecules
114 TYPE(molecule_type), POINTER :: molecule(:)
115 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
116 TYPE(mp_para_env_type), POINTER :: para_env
117 TYPE(csvr_system_type), POINTER :: csvr
118 TYPE(section_vals_type), POINTER :: csvr_section
119 TYPE(global_constraint_type), POINTER :: gci
120
121 CALL csvr_to_shell_mapping(thermostat_info, simpar, local_molecules, &
122 molecule, molecule_kind_set, csvr, para_env, gci)
123 CALL restart_csvr(csvr, csvr_section)
124
125 END SUBROUTINE initialize_csvr_shell
126
127! **************************************************************************************************
128!> \brief ...
129!> \param csvr ...
130!> \param csvr_section ...
131!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
132! **************************************************************************************************
133 SUBROUTINE restart_csvr(csvr, csvr_section)
134 TYPE(csvr_system_type), POINTER :: csvr
135 TYPE(section_vals_type), POINTER :: csvr_section
136
137 CHARACTER(LEN=rng_record_length) :: rng_record
138 INTEGER :: i, my_index, n_rep
139 LOGICAL :: explicit
140 TYPE(section_vals_type), POINTER :: work_section
141
142! Possibly restart the initial thermostat energy
143
144 work_section => section_vals_get_subs_vals(section_vals=csvr_section, &
145 subsection_name="THERMOSTAT_ENERGY")
146 CALL section_vals_get(work_section, explicit=explicit)
147 IF (explicit) THEN
148 CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
149 n_rep_val=n_rep)
150 IF (n_rep == csvr%glob_num_csvr) THEN
151 DO i = 1, csvr%loc_num_csvr
152 my_index = csvr%map_info%index(i)
153 CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
154 i_rep_val=my_index, r_val=csvr%nvt(i)%thermostat_energy)
155 END DO
156 ELSE
157 CALL cp_abort(__location__, &
158 'Number pf restartable stream not equal to the number of'// &
159 ' total thermostats!')
160 END IF
161 END IF
162
163 ! Possibly restart the random number generators for the different thermostats
164 work_section => section_vals_get_subs_vals(section_vals=csvr_section, &
165 subsection_name="RNG_INIT")
166
167 CALL section_vals_get(work_section, explicit=explicit)
168 IF (explicit) THEN
169 CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
170 n_rep_val=n_rep)
171 IF (n_rep == csvr%glob_num_csvr) THEN
172 DO i = 1, csvr%loc_num_csvr
173 my_index = csvr%map_info%index(i)
174 CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
175 i_rep_val=my_index, c_val=rng_record)
176 csvr%nvt(i)%gaussian_rng_stream = rng_stream_type_from_record(rng_record)
177 END DO
178 ELSE
179 CALL cp_abort(__location__, &
180 'Number pf restartable stream not equal to the number of'// &
181 ' total thermostats!')
182 END IF
183 END IF
184 END SUBROUTINE restart_csvr
185
186END MODULE csvr_system_init
csvr_system_init
Definition csvr_system_init.F:11
csvr_system_init::initialize_csvr_shell
subroutine, public initialize_csvr_shell(thermostat_info, simpar, local_molecules, molecule, molecule_kind_set, para_env, csvr, csvr_section, gci)
...
Definition csvr_system_init.F:110
csvr_system_init::initialize_csvr_baro
subroutine, public initialize_csvr_baro(simpar, csvr, csvr_section)
fire up the thermostats, if NPT
Definition csvr_system_init.F:51
csvr_system_init::initialize_csvr_part
subroutine, public initialize_csvr_part(thermostat_info, simpar, local_molecules, molecule, molecule_kind_set, para_env, csvr, csvr_section, gci)
...
Definition csvr_system_init.F:77
csvr_system_mapping
Definition csvr_system_mapping.F:11
csvr_system_mapping::csvr_to_particle_mapping
subroutine, public csvr_to_particle_mapping(thermostat_info, simpar, local_molecules, molecule_set, molecule_kind_set, csvr, para_env, gci)
Creates the thermostatting maps.
Definition csvr_system_mapping.F:107
csvr_system_mapping::csvr_to_barostat_mapping
subroutine, public csvr_to_barostat_mapping(simpar, csvr)
Creates the thermostatting for the barostat.
Definition csvr_system_mapping.F:54
csvr_system_mapping::csvr_to_shell_mapping
subroutine, public csvr_to_shell_mapping(thermostat_info, simpar, local_molecules, molecule_set, molecule_kind_set, csvr, para_env, gci)
...
Definition csvr_system_mapping.F:247
csvr_system_types
Type for the canonical sampling through velocity rescaling.
Definition csvr_system_types.F:12
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
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_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:697
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
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
parallel_rng_types
Parallel (pseudo)random number generator (RNG) for multiple streams and substreams of random numbers.
Definition parallel_rng_types.F:51
parallel_rng_types::rng_stream_type_from_record
type(rng_stream_type) function, public rng_stream_type_from_record(rng_record)
Create a RNG stream from a record given as an internal file (string).
Definition parallel_rng_types.F:564
parallel_rng_types::rng_record_length
integer, parameter, public rng_record_length
Definition parallel_rng_types.F:65
simpar_types
Type for storing MD parameters.
Definition simpar_types.F:14
thermostat_types
Thermostat structure: module containing thermostat available for MD.
Definition thermostat_types.F:12
csvr_system_types::csvr_system_type
Definition csvr_system_types.F:46
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
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
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161
molecule_types::global_constraint_type
Definition molecule_types.F:93
molecule_types::molecule_type
Definition molecule_types.F:110
simpar_types::simpar_type
Simulation parameter type for molecular dynamics.
Definition simpar_types.F:30
thermostat_types::thermostat_info_type
Definition thermostat_types.F:90