Line data Source code
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 initialize mixed environment
10 : !> \author fschiff
11 : ! **************************************************************************************************
12 : MODULE mixed_environment
13 : USE atomic_kind_types, ONLY: atomic_kind_type
14 : USE cell_methods, ONLY: read_cell,&
15 : write_cell
16 : USE cell_types, ONLY: cell_release,&
17 : cell_type,&
18 : get_cell
19 : USE cp_subsys_methods, ONLY: cp_subsys_create
20 : USE cp_subsys_types, ONLY: cp_subsys_set,&
21 : cp_subsys_type
22 : USE distribution_1d_types, ONLY: distribution_1d_release,&
23 : distribution_1d_type
24 : USE distribution_methods, ONLY: distribute_molecules_1d
25 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
26 : section_vals_type
27 : USE kinds, ONLY: dp
28 : USE message_passing, ONLY: mp_para_env_type
29 : USE mixed_energy_types, ONLY: allocate_mixed_energy,&
30 : mixed_energy_type
31 : USE mixed_environment_types, ONLY: mixed_environment_type,&
32 : set_mixed_env
33 : USE molecule_kind_types, ONLY: molecule_kind_type,&
34 : write_molecule_kind_set
35 : USE molecule_types, ONLY: molecule_type
36 : USE particle_types, ONLY: particle_type
37 : #include "./base/base_uses.f90"
38 :
39 : IMPLICIT NONE
40 :
41 : PRIVATE
42 :
43 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mixed_environment'
44 : PUBLIC :: mixed_init
45 :
46 : CONTAINS
47 :
48 : ! **************************************************************************************************
49 : !> \brief reads the input and database file for mixed
50 : !> \param mixed_env ...
51 : !> \param root_section ...
52 : !> \param para_env ...
53 : !> \param force_env_section ...
54 : !> \param use_motion_section ...
55 : !> \par Used By
56 : !> mixed_main
57 : !> \author fschiff
58 : ! **************************************************************************************************
59 130 : SUBROUTINE mixed_init(mixed_env, root_section, para_env, force_env_section, &
60 : use_motion_section)
61 :
62 : TYPE(mixed_environment_type), INTENT(INOUT) :: mixed_env
63 : TYPE(section_vals_type), POINTER :: root_section
64 : TYPE(mp_para_env_type), POINTER :: para_env
65 : TYPE(section_vals_type), POINTER :: force_env_section
66 : LOGICAL, INTENT(IN) :: use_motion_section
67 :
68 : CHARACTER(len=*), PARAMETER :: routineN = 'mixed_init'
69 :
70 : INTEGER :: handle
71 : LOGICAL :: use_ref_cell
72 : REAL(KIND=dp), DIMENSION(3) :: abc
73 : TYPE(cell_type), POINTER :: cell, cell_ref
74 : TYPE(cp_subsys_type), POINTER :: subsys
75 : TYPE(section_vals_type), POINTER :: cell_section, subsys_section
76 :
77 130 : CALL timeset(routineN, handle)
78 :
79 130 : NULLIFY (subsys, cell, cell_ref)
80 130 : NULLIFY (cell_section)
81 :
82 130 : subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
83 130 : cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
84 :
85 130 : CALL set_mixed_env(mixed_env, input=force_env_section)
86 : CALL cp_subsys_create(subsys, para_env, root_section, &
87 : force_env_section=force_env_section, &
88 130 : use_motion_section=use_motion_section)
89 :
90 : CALL read_cell(cell, cell_ref, use_ref_cell=use_ref_cell, &
91 130 : cell_section=cell_section, para_env=para_env)
92 130 : CALL get_cell(cell, abc=abc)
93 :
94 : ! Print the cell parameters ***
95 130 : CALL write_cell(cell, subsys_section)
96 130 : CALL write_cell(cell_ref, subsys_section)
97 :
98 : CALL mixed_init_subsys(mixed_env, subsys, cell, cell_ref, &
99 130 : force_env_section, subsys_section)
100 :
101 130 : CALL cell_release(cell)
102 130 : CALL cell_release(cell_ref)
103 :
104 130 : CALL timestop(handle)
105 :
106 130 : END SUBROUTINE mixed_init
107 :
108 : ! **************************************************************************************************
109 : !> \brief Read the input and the database files for the setup of the
110 : !> mixed environment.
111 : !> \param mixed_env ...
112 : !> \param subsys ...
113 : !> \param cell ...
114 : !> \param cell_ref ...
115 : !> \param force_env_section ...
116 : !> \param subsys_section ...
117 : !> \date 11.06
118 : !> \author fschiff
119 : !> \version 1.0
120 : ! **************************************************************************************************
121 130 : SUBROUTINE mixed_init_subsys(mixed_env, subsys, cell, cell_ref, &
122 : force_env_section, subsys_section)
123 :
124 : TYPE(mixed_environment_type), INTENT(INOUT) :: mixed_env
125 : TYPE(cp_subsys_type), POINTER :: subsys
126 : TYPE(cell_type), POINTER :: cell, cell_ref
127 : TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
128 :
129 : CHARACTER(len=*), PARAMETER :: routineN = 'mixed_init_subsys'
130 :
131 : INTEGER :: handle
132 130 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
133 : TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
134 : TYPE(mixed_energy_type), POINTER :: mixed_energy
135 130 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
136 130 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
137 130 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
138 :
139 130 : CALL timeset(routineN, handle)
140 130 : NULLIFY (mixed_energy, local_molecules, local_particles)
141 130 : particle_set => subsys%particles%els
142 130 : atomic_kind_set => subsys%atomic_kinds%els
143 130 : molecule_set => subsys%molecules%els
144 130 : molecule_kind_set => subsys%molecule_kinds%els
145 :
146 : ! Create the mixed_energy_type
147 130 : CALL allocate_mixed_energy(mixed_energy)
148 :
149 : ! Print the molecule kind set
150 130 : CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
151 :
152 : ! Distribute molecules and atoms using the new data structures ***
153 : CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
154 : particle_set=particle_set, &
155 : local_particles=local_particles, &
156 : molecule_kind_set=molecule_kind_set, &
157 : molecule_set=molecule_set, &
158 : local_molecules=local_molecules, &
159 130 : force_env_section=force_env_section)
160 :
161 130 : CALL cp_subsys_set(subsys, cell=cell)
162 :
163 : ! set the mixed_env
164 130 : CALL set_mixed_env(mixed_env=mixed_env, subsys=subsys)
165 : CALL set_mixed_env(mixed_env=mixed_env, &
166 : cell_ref=cell_ref, &
167 : local_molecules=local_molecules, &
168 : local_particles=local_particles, &
169 130 : mixed_energy=mixed_energy)
170 :
171 130 : CALL distribution_1d_release(local_particles)
172 130 : CALL distribution_1d_release(local_molecules)
173 :
174 130 : CALL timestop(handle)
175 :
176 130 : END SUBROUTINE mixed_init_subsys
177 :
178 : END MODULE mixed_environment
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