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 Noam Bernstein [noamb] 02.2012
10 : ! **************************************************************************************************
11 : MODULE al_system_init
12 :
13 : USE al_system_mapping, ONLY: al_to_particle_mapping
14 : USE al_system_types, ONLY: al_system_type
15 : USE distribution_1d_types, ONLY: distribution_1d_type
16 : USE input_section_types, ONLY: section_vals_get,&
17 : section_vals_get_subs_vals,&
18 : section_vals_type,&
19 : section_vals_val_get
20 : USE kinds, ONLY: dp
21 : USE message_passing, ONLY: mp_para_env_type
22 : USE molecule_kind_types, ONLY: molecule_kind_type
23 : USE molecule_types, ONLY: global_constraint_type,&
24 : molecule_type
25 : USE simpar_types, ONLY: simpar_type
26 : USE thermostat_types, ONLY: thermostat_info_type
27 : #include "../../base/base_uses.f90"
28 :
29 : IMPLICIT NONE
30 :
31 : PRIVATE
32 : PUBLIC :: initialize_al_part
33 :
34 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'al_system_init'
35 :
36 : CONTAINS
37 :
38 : ! **************************************************************************************************
39 : !> \brief ...
40 : !> \param thermostat_info ...
41 : !> \param simpar ...
42 : !> \param local_molecules ...
43 : !> \param molecule ...
44 : !> \param molecule_kind_set ...
45 : !> \param para_env ...
46 : !> \param al ...
47 : !> \param al_section ...
48 : !> \param gci ...
49 : !> \author Noam Bernstein [noamb] 02.2012
50 : ! **************************************************************************************************
51 4 : SUBROUTINE initialize_al_part(thermostat_info, simpar, local_molecules, &
52 : molecule, molecule_kind_set, para_env, al, al_section, &
53 : gci)
54 :
55 : TYPE(thermostat_info_type), POINTER :: thermostat_info
56 : TYPE(simpar_type), POINTER :: simpar
57 : TYPE(distribution_1d_type), POINTER :: local_molecules
58 : TYPE(molecule_type), POINTER :: molecule(:)
59 : TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
60 : TYPE(mp_para_env_type), POINTER :: para_env
61 : TYPE(al_system_type), POINTER :: al
62 : TYPE(section_vals_type), POINTER :: al_section
63 : TYPE(global_constraint_type), POINTER :: gci
64 :
65 : LOGICAL :: restart
66 :
67 4 : restart = .FALSE.
68 : CALL al_to_particle_mapping(thermostat_info, simpar, local_molecules, &
69 4 : molecule, molecule_kind_set, al, para_env, gci)
70 :
71 4 : CALL restart_al(al, al_section, restart)
72 :
73 4 : IF (.NOT. restart) THEN
74 4 : CALL init_al_variables(al)
75 : END IF
76 :
77 4 : END SUBROUTINE initialize_al_part
78 :
79 : ! **************************************************************************************************
80 : !> \brief ...
81 : !> \param al ...
82 : ! **************************************************************************************************
83 4 : SUBROUTINE init_al_variables(al)
84 : TYPE(al_system_type), POINTER :: al
85 :
86 49597 : al%nvt(:)%mass = al%nvt(:)%nkt*al%tau_nh**2
87 49597 : al%nvt(:)%chi = 0.0_dp
88 4 : END SUBROUTINE init_al_variables
89 :
90 : ! **************************************************************************************************
91 : !> \brief ...
92 : !> \param al ...
93 : !> \param al_section ...
94 : !> \param restart ...
95 : !> \author Noam Bernstein [noamb] 02.2012
96 : ! **************************************************************************************************
97 12 : SUBROUTINE restart_al(al, al_section, restart)
98 : TYPE(al_system_type), POINTER :: al
99 : TYPE(section_vals_type), POINTER :: al_section
100 : LOGICAL, INTENT(inout) :: restart
101 :
102 : INTEGER :: i, my_index, n_rep
103 : LOGICAL :: explicit
104 : TYPE(section_vals_type), POINTER :: work_section
105 :
106 4 : restart = .FALSE.
107 :
108 : ! Possibly restart the initial thermostat DOF value
109 : work_section => section_vals_get_subs_vals(section_vals=al_section, &
110 4 : subsection_name="CHI")
111 4 : CALL section_vals_get(work_section, explicit=explicit)
112 4 : restart = explicit
113 4 : IF (explicit) THEN
114 : CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
115 0 : n_rep_val=n_rep)
116 0 : IF (n_rep == al%glob_num_al) THEN
117 0 : DO i = 1, al%loc_num_al
118 0 : my_index = al%map_info%index(i)
119 : CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
120 0 : i_rep_val=my_index, r_val=al%nvt(i)%chi)
121 : END DO
122 : ELSE
123 : CALL cp_abort(__LOCATION__, &
124 : 'Number pf restartable stream not equal to the number of'// &
125 0 : ' total thermostats!')
126 : END IF
127 : END IF
128 :
129 : ! Possibly restart the initial thermostat mass
130 : work_section => section_vals_get_subs_vals(section_vals=al_section, &
131 4 : subsection_name="MASS")
132 4 : CALL section_vals_get(work_section, explicit=explicit)
133 4 : IF (restart .NEQV. explicit) &
134 : CALL cp_abort(__LOCATION__, &
135 0 : "You need to define both CHI and MASS sections (or none) in the AD_LANGEVIN section")
136 4 : restart = restart .AND. explicit
137 4 : IF (explicit) THEN
138 : CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
139 0 : n_rep_val=n_rep)
140 0 : IF (n_rep == al%glob_num_al) THEN
141 0 : DO i = 1, al%loc_num_al
142 0 : my_index = al%map_info%index(i)
143 : CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
144 0 : i_rep_val=my_index, r_val=al%nvt(i)%mass)
145 : END DO
146 : ELSE
147 : CALL cp_abort(__LOCATION__, &
148 : 'Number pf restartable stream not equal to the number of'// &
149 0 : ' total thermostats!')
150 : END IF
151 : END IF
152 :
153 4 : END SUBROUTINE restart_al
154 :
155 : END MODULE al_system_init
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