Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Methods and functions on the i–PI environment
10 : !> \par History
11 : !> 03.2024 initial create
12 : !> \author Sebastian Seidenath (sebastian.seidenath@uni-jena.de)
13 : ! **************************************************************************************************
14 : MODULE ipi_environment
15 : USE atomic_kind_types, ONLY: atomic_kind_type
16 : USE cell_types, ONLY: cell_type
17 : USE cp_subsys_methods, ONLY: cp_subsys_create
18 : USE cp_subsys_types, ONLY: cp_subsys_type
19 : USE distribution_1d_types, ONLY: distribution_1d_release,&
20 : distribution_1d_type
21 : USE distribution_methods, ONLY: distribute_molecules_1d
22 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
23 : section_vals_type
24 : USE ipi_environment_types, ONLY: ipi_env_set,&
25 : ipi_environment_type
26 : USE ipi_server, ONLY: start_server
27 : USE kinds, ONLY: dp
28 : USE message_passing, ONLY: mp_para_env_type
29 : USE molecule_kind_types, ONLY: molecule_kind_type,&
30 : write_molecule_kind_set
31 : USE molecule_types, ONLY: molecule_type
32 : USE particle_methods, ONLY: write_fist_particle_coordinates,&
33 : write_particle_distances,&
34 : write_structure_data
35 : USE particle_types, ONLY: particle_type
36 : #include "./base/base_uses.f90"
37 :
38 : IMPLICIT NONE
39 :
40 : PRIVATE
41 :
42 : ! *** Global parameters ***
43 :
44 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ipi_environment'
45 :
46 : ! *** Public subroutines ***
47 :
48 : PUBLIC :: ipi_init
49 :
50 : CONTAINS
51 :
52 : ! **************************************************************************************************
53 : !> \brief Initialize the ipi environment
54 : !> \param ipi_env The ipi environment to retain
55 : !> \param root_section ...
56 : !> \param para_env ...
57 : !> \param force_env_section ...
58 : !> \param subsys_section ...
59 : !> \par History
60 : !> 03.2006 initial create
61 : !> \author Sebastian Seidenath (sebastian.seidenath@uni-jena.de)
62 : ! **************************************************************************************************
63 0 : SUBROUTINE ipi_init(ipi_env, root_section, para_env, force_env_section, &
64 : subsys_section)
65 : TYPE(ipi_environment_type), POINTER :: ipi_env
66 : TYPE(section_vals_type), POINTER :: root_section
67 : TYPE(mp_para_env_type), POINTER :: para_env
68 : TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
69 :
70 : CHARACTER(len=*), PARAMETER :: routineN = 'ipi_init'
71 :
72 : INTEGER :: handle
73 : TYPE(cp_subsys_type), POINTER :: subsys
74 : TYPE(section_vals_type), POINTER :: driver_section, motion_section
75 :
76 0 : CALL timeset(routineN, handle)
77 :
78 0 : CPASSERT(ASSOCIATED(ipi_env))
79 :
80 : ! nullifying pointers
81 0 : NULLIFY (subsys)
82 :
83 0 : IF (.NOT. ASSOCIATED(subsys_section)) THEN
84 0 : subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
85 : END IF
86 :
87 0 : CALL ipi_env_set(ipi_env=ipi_env, force_env_input=force_env_section)
88 :
89 0 : CALL cp_subsys_create(subsys, para_env, root_section)
90 :
91 0 : CALL ipi_init_subsys(ipi_env=ipi_env, subsys=subsys, subsys_section=subsys_section)
92 :
93 0 : motion_section => section_vals_get_subs_vals(root_section, "MOTION")
94 0 : driver_section => section_vals_get_subs_vals(motion_section, "DRIVER")
95 0 : CALL start_server(para_env=para_env, driver_section=driver_section, ipi_env=ipi_env)
96 :
97 0 : CALL timestop(handle)
98 :
99 0 : END SUBROUTINE ipi_init
100 :
101 : ! **************************************************************************************************
102 : !> \brief Initialize the ipi environment
103 : !> \param ipi_env The ipi environment
104 : !> \param subsys the subsys
105 : !> \param subsys_section ...
106 : !> \par History
107 : !> 03.2024 initial create
108 : !> \author Sebastian Seidenath (sebastian.seidenath@uni-jena.de)
109 : ! **************************************************************************************************
110 0 : SUBROUTINE ipi_init_subsys(ipi_env, subsys, subsys_section)
111 : TYPE(ipi_environment_type), POINTER :: ipi_env
112 : TYPE(cp_subsys_type), POINTER :: subsys
113 : TYPE(section_vals_type), POINTER :: subsys_section
114 :
115 : CHARACTER(len=*), PARAMETER :: routineN = 'ipi_init_subsys'
116 :
117 : INTEGER :: handle, natom
118 0 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
119 : TYPE(cell_type), POINTER :: my_cell, my_cell_ref
120 : TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
121 0 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
122 0 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
123 0 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
124 :
125 0 : CALL timeset(routineN, handle)
126 :
127 : NULLIFY (atomic_kind_set, molecule_kind_set, particle_set, molecule_set, &
128 0 : local_molecules, local_particles, my_cell, my_cell_ref)
129 :
130 0 : particle_set => subsys%particles%els
131 0 : atomic_kind_set => subsys%atomic_kinds%els
132 0 : molecule_kind_set => subsys%molecule_kinds%els
133 0 : molecule_set => subsys%molecules%els
134 0 : my_cell => subsys%cell
135 0 : my_cell_ref => subsys%cell_ref
136 :
137 : ! *** Print the molecule kind set ***
138 0 : CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
139 :
140 : ! *** Print the atomic coordinates ***
141 0 : CALL write_fist_particle_coordinates(particle_set, subsys_section)
142 : CALL write_particle_distances(particle_set, cell=my_cell, &
143 0 : subsys_section=subsys_section)
144 : CALL write_structure_data(particle_set, cell=my_cell, &
145 0 : input_section=subsys_section)
146 :
147 : ! *** Distribute molecules and atoms using the new data structures ***
148 : CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
149 : particle_set=particle_set, &
150 : local_particles=local_particles, &
151 : molecule_kind_set=molecule_kind_set, &
152 : molecule_set=molecule_set, &
153 : local_molecules=local_molecules, &
154 0 : force_env_section=ipi_env%force_env_input)
155 :
156 0 : natom = SIZE(particle_set)
157 :
158 0 : ALLOCATE (ipi_env%ipi_forces(3, natom))
159 0 : ipi_env%ipi_forces(:, :) = 0.0_dp
160 :
161 : CALL ipi_env_set(ipi_env=ipi_env, subsys=subsys, &
162 : cell_ref=my_cell_ref, &
163 : local_molecules=local_molecules, &
164 0 : local_particles=local_particles)
165 :
166 0 : CALL distribution_1d_release(local_particles)
167 0 : CALL distribution_1d_release(local_molecules)
168 :
169 0 : CALL timestop(handle)
170 :
171 0 : END SUBROUTINE ipi_init_subsys
172 :
173 : END MODULE ipi_environment
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