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 : !> \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_methods, ONLY: read_cell,&
17 : write_cell
18 : USE cell_types, ONLY: cell_release,&
19 : cell_type,&
20 : get_cell
21 : USE cp_subsys_methods, ONLY: cp_subsys_create
22 : USE cp_subsys_types, ONLY: cp_subsys_set,&
23 : cp_subsys_type
24 : USE distribution_1d_types, ONLY: distribution_1d_release,&
25 : distribution_1d_type
26 : USE distribution_methods, ONLY: distribute_molecules_1d
27 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
28 : section_vals_type
29 : USE ipi_environment_types, ONLY: ipi_env_set,&
30 : ipi_environment_type
31 : USE ipi_server, ONLY: start_server
32 : USE kinds, ONLY: dp
33 : USE message_passing, ONLY: mp_para_env_type
34 : USE molecule_kind_types, ONLY: molecule_kind_type,&
35 : write_molecule_kind_set
36 : USE molecule_types, ONLY: molecule_type
37 : USE particle_methods, ONLY: write_fist_particle_coordinates,&
38 : write_particle_distances,&
39 : write_structure_data
40 : USE particle_types, ONLY: particle_type
41 : #include "./base/base_uses.f90"
42 :
43 : IMPLICIT NONE
44 :
45 : PRIVATE
46 :
47 : ! *** Global parameters ***
48 :
49 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ipi_environment'
50 :
51 : ! *** Public subroutines ***
52 :
53 : PUBLIC :: ipi_init
54 :
55 : CONTAINS
56 :
57 : ! **************************************************************************************************
58 : !> \brief Initialize the ipi environment
59 : !> \param ipi_env The ipi environment to retain
60 : !> \param root_section ...
61 : !> \param para_env ...
62 : !> \param force_env_section ...
63 : !> \param subsys_section ...
64 : !> \par History
65 : !> 03.2006 initial create
66 : !> \author Sebastian Seidenath (sebastian.seidenath@uni-jena.de)
67 : ! **************************************************************************************************
68 0 : SUBROUTINE ipi_init(ipi_env, root_section, para_env, force_env_section, &
69 : subsys_section)
70 : TYPE(ipi_environment_type), POINTER :: ipi_env
71 : TYPE(section_vals_type), POINTER :: root_section
72 : TYPE(mp_para_env_type), POINTER :: para_env
73 : TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
74 :
75 : CHARACTER(len=*), PARAMETER :: routineN = 'ipi_init'
76 :
77 : INTEGER :: handle
78 : REAL(KIND=dp), DIMENSION(3) :: abc
79 : TYPE(cell_type), POINTER :: cell, cell_ref
80 : TYPE(cp_subsys_type), POINTER :: subsys
81 : TYPE(section_vals_type), POINTER :: cell_section, driver_section, &
82 : motion_section
83 :
84 0 : CALL timeset(routineN, handle)
85 :
86 0 : CPASSERT(ASSOCIATED(ipi_env))
87 :
88 : ! nullifying pointers
89 0 : NULLIFY (cell_section, cell, cell_ref, subsys)
90 :
91 0 : IF (.NOT. ASSOCIATED(subsys_section)) THEN
92 0 : subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
93 : END IF
94 0 : cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
95 :
96 0 : CALL ipi_env_set(ipi_env=ipi_env, force_env_input=force_env_section)
97 :
98 : CALL read_cell(cell=cell, cell_ref=cell_ref, &
99 0 : cell_section=cell_section, para_env=para_env)
100 0 : CALL get_cell(cell=cell, abc=abc)
101 0 : CALL write_cell(cell=cell, subsys_section=subsys_section)
102 :
103 0 : CALL cp_subsys_create(subsys, para_env, root_section)
104 :
105 : CALL ipi_init_subsys(ipi_env=ipi_env, subsys=subsys, cell=cell, &
106 0 : cell_ref=cell_ref, subsys_section=subsys_section)
107 :
108 0 : CALL cell_release(cell)
109 0 : CALL cell_release(cell_ref)
110 :
111 0 : motion_section => section_vals_get_subs_vals(root_section, "MOTION")
112 0 : driver_section => section_vals_get_subs_vals(motion_section, "DRIVER")
113 0 : CALL start_server(para_env=para_env, driver_section=driver_section, ipi_env=ipi_env)
114 :
115 0 : CALL timestop(handle)
116 :
117 0 : END SUBROUTINE ipi_init
118 :
119 : ! **************************************************************************************************
120 : !> \brief Initialize the ipi environment
121 : !> \param ipi_env The ipi environment
122 : !> \param subsys the subsys
123 : !> \param cell Pointer to the actual simulation cell
124 : !> \param cell_ref Pointer to the reference cell, used e.g. in NPT simulations
125 : !> \param subsys_section ...
126 : !> \par History
127 : !> 03.2024 initial create
128 : !> \author Sebastian Seidenath (sebastian.seidenath@uni-jena.de)
129 : ! **************************************************************************************************
130 0 : SUBROUTINE ipi_init_subsys(ipi_env, subsys, cell, cell_ref, subsys_section)
131 : TYPE(ipi_environment_type), POINTER :: ipi_env
132 : TYPE(cp_subsys_type), POINTER :: subsys
133 : TYPE(cell_type), POINTER :: cell, cell_ref
134 : TYPE(section_vals_type), POINTER :: subsys_section
135 :
136 : CHARACTER(len=*), PARAMETER :: routineN = 'ipi_init_subsys'
137 :
138 : INTEGER :: handle, natom
139 0 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
140 : TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
141 0 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
142 0 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
143 0 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
144 :
145 0 : CALL timeset(routineN, handle)
146 :
147 : NULLIFY (atomic_kind_set, molecule_kind_set, particle_set, molecule_set, &
148 0 : local_molecules, local_particles)
149 :
150 0 : particle_set => subsys%particles%els
151 0 : atomic_kind_set => subsys%atomic_kinds%els
152 0 : molecule_kind_set => subsys%molecule_kinds%els
153 0 : molecule_set => subsys%molecules%els
154 :
155 : ! *** Print the molecule kind set ***
156 0 : CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
157 :
158 : ! *** Print the atomic coordinates ***
159 0 : CALL write_fist_particle_coordinates(particle_set, subsys_section)
160 : CALL write_particle_distances(particle_set, cell=cell, &
161 0 : subsys_section=subsys_section)
162 : CALL write_structure_data(particle_set, cell=cell, &
163 0 : input_section=subsys_section)
164 :
165 : ! *** Distribute molecules and atoms using the new data structures ***
166 : CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
167 : particle_set=particle_set, &
168 : local_particles=local_particles, &
169 : molecule_kind_set=molecule_kind_set, &
170 : molecule_set=molecule_set, &
171 : local_molecules=local_molecules, &
172 0 : force_env_section=ipi_env%force_env_input)
173 :
174 0 : natom = SIZE(particle_set)
175 :
176 0 : ALLOCATE (ipi_env%ipi_forces(3, natom))
177 0 : ipi_env%ipi_forces(:, :) = 0.0_dp
178 :
179 0 : CALL cp_subsys_set(subsys, cell=cell)
180 : CALL ipi_env_set(ipi_env=ipi_env, subsys=subsys, &
181 : cell_ref=cell_ref, &
182 : local_molecules=local_molecules, &
183 0 : local_particles=local_particles)
184 :
185 0 : CALL distribution_1d_release(local_particles)
186 0 : CALL distribution_1d_release(local_molecules)
187 :
188 0 : CALL timestop(handle)
189 :
190 0 : END SUBROUTINE ipi_init_subsys
191 :
192 : END MODULE ipi_environment
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