(git:e7e05ae)
csvr_system_init.F
Go to the documentation of this file.
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 ! **************************************************************************************************
11 MODULE 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 
41 CONTAINS
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 
186 END 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