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embed_environment.F
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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 initialize embed environment: clone of the mixed environment
10!> \author Vladimir Rybkin
11! **************************************************************************************************
12MODULE embed_environment
13 USE atomic_kind_types, ONLY: atomic_kind_type
14 USE cell_types, ONLY: cell_type
15 USE cp_subsys_methods, ONLY: cp_subsys_create
16 USE cp_subsys_types, ONLY: cp_subsys_type
17 USE distribution_1d_types, ONLY: distribution_1d_release,&
18 distribution_1d_type
19 USE distribution_methods, ONLY: distribute_molecules_1d
20 USE embed_types, ONLY: embed_env_type,&
21 set_embed_env
22 USE input_section_types, ONLY: section_vals_get_subs_vals,&
23 section_vals_type
24 USE message_passing, ONLY: mp_para_env_type
25 USE molecule_kind_types, ONLY: molecule_kind_type,&
26 write_molecule_kind_set
27 USE molecule_types, ONLY: molecule_type
28 USE particle_types, ONLY: particle_type
29#include "./base/base_uses.f90"
30
31 IMPLICIT NONE
32
33 PRIVATE
34
35 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'embed_environment'
36 PUBLIC :: embed_init
37
38CONTAINS
39
40! **************************************************************************************************
41!> \brief reads the input and database file for embedding
42!> \param embed_env ...
43!> \param root_section ...
44!> \param para_env ...
45!> \param force_env_section ...
46!> \param use_motion_section ...
47!> \par Used By
48!> embed_main
49!> \author Vladimir Rybkin
50! **************************************************************************************************
51 SUBROUTINE embed_init(embed_env, root_section, para_env, force_env_section, &
52 use_motion_section)
53
54 TYPE(embed_env_type), INTENT(INOUT) :: embed_env
55 TYPE(section_vals_type), POINTER :: root_section
56 TYPE(mp_para_env_type), POINTER :: para_env
57 TYPE(section_vals_type), POINTER :: force_env_section
58 LOGICAL, INTENT(IN) :: use_motion_section
59
60 CHARACTER(len=*), PARAMETER :: routinen = 'embed_init'
61
62 INTEGER :: handle
63 TYPE(cp_subsys_type), POINTER :: subsys
64 TYPE(section_vals_type), POINTER :: subsys_section
65
66 CALL timeset(routinen, handle)
67
68 NULLIFY (subsys)
69
70 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
71
72 CALL set_embed_env(embed_env, input=force_env_section)
73 CALL cp_subsys_create(subsys, para_env, root_section, &
74 force_env_section=force_env_section, &
75 use_motion_section=use_motion_section)
76
77 CALL embed_init_subsys(embed_env, subsys, &
78 force_env_section, subsys_section)
79
80 CALL timestop(handle)
81
82 END SUBROUTINE embed_init
83
84! **************************************************************************************************
85!> \brief Read the input and the database files for the setup of the
86!> embed environment.
87!> \param embed_env ...
88!> \param subsys ...
89!> \param force_env_section ...
90!> \param subsys_section ...
91!> \date 02.2018
92!> \author Vladimir Rybkin
93! **************************************************************************************************
94 SUBROUTINE embed_init_subsys(embed_env, subsys, force_env_section, &
95 subsys_section)
96
97 TYPE(embed_env_type), INTENT(INOUT) :: embed_env
98 TYPE(cp_subsys_type), POINTER :: subsys
99 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
100
101 CHARACTER(len=*), PARAMETER :: routinen = 'embed_init_subsys'
102
103 INTEGER :: handle
104 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
105 TYPE(cell_type), POINTER :: my_cell_ref
106 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
107 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
108 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
109 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
110
111 CALL timeset(routinen, handle)
112 NULLIFY (local_molecules, local_particles, my_cell_ref)
113 particle_set => subsys%particles%els
114 atomic_kind_set => subsys%atomic_kinds%els
115 molecule_set => subsys%molecules%els
116 molecule_kind_set => subsys%molecule_kinds%els
117 my_cell_ref => subsys%cell_ref
118
119 ! Print the molecule kind set
120 CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
121
122 ! Distribute molecules and atoms using the new data structures ***
123 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
124 particle_set=particle_set, &
125 local_particles=local_particles, &
126 molecule_kind_set=molecule_kind_set, &
127 molecule_set=molecule_set, &
128 local_molecules=local_molecules, &
129 force_env_section=force_env_section)
130
131 ! set the embed_env
132 CALL set_embed_env(embed_env=embed_env, subsys=subsys)
133 CALL set_embed_env(embed_env=embed_env, &
134 cell_ref=my_cell_ref, &
135 local_molecules=local_molecules, &
136 local_particles=local_particles)
137
138 CALL distribution_1d_release(local_particles)
139 CALL distribution_1d_release(local_molecules)
140
141 CALL timestop(handle)
142
143 END SUBROUTINE embed_init_subsys
144
145END MODULE embed_environment
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_subsys_methods
Initialize a small environment for a particular calculation.
Definition cp_subsys_methods.F:15
cp_subsys_methods::cp_subsys_create
subroutine, public cp_subsys_create(subsys, para_env, root_section, force_env_section, subsys_section, use_motion_section, qmmm, qmmm_env, exclusions, elkind)
Creates allocates and fills subsys from given input.
Definition cp_subsys_methods.F:97
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
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
distribution_1d_types::distribution_1d_release
subroutine, public distribution_1d_release(distribution_1d)
releases the given distribution_1d
Definition distribution_1d_types.F:149
distribution_methods
Distribution methods for atoms, particles, or molecules.
Definition distribution_methods.F:15
distribution_methods::distribute_molecules_1d
subroutine, public distribute_molecules_1d(atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, force_env_section, prev_molecule_kind_set, prev_local_molecules)
Distribute molecules and particles.
Definition distribution_methods.F:108
embed_environment
initialize embed environment: clone of the mixed environment
Definition embed_environment.F:12
embed_environment::embed_init
subroutine, public embed_init(embed_env, root_section, para_env, force_env_section, use_motion_section)
reads the input and database file for embedding
Definition embed_environment.F:53
embed_types
Definition embed_types.F:8
embed_types::set_embed_env
subroutine, public set_embed_env(embed_env, atomic_kind_set, particle_set, local_particles, local_molecules, molecule_kind_set, molecule_set, cell_ref, subsys, input, sub_para_env)
...
Definition embed_types.F:231
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:731
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_kind_types::write_molecule_kind_set
subroutine, public write_molecule_kind_set(molecule_kind_set, subsys_section)
Write a moleculeatomic kind set data set to the output unit.
Definition molecule_kind_types.F:968
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
embed_types::embed_env_type
Embedding environment type.
Definition embed_types.F:127
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:151
molecule_types::molecule_type
Definition molecule_types.F:159
particle_types::particle_type
Definition particle_types.F:35