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mixed_environment.F
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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  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  CALL timeset(routinen, handle)
78 
79  NULLIFY (subsys, cell, cell_ref)
80  NULLIFY (cell_section)
81 
82  subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
83  cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
84 
85  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  use_motion_section=use_motion_section)
89 
90  CALL read_cell(cell, cell_ref, use_ref_cell=use_ref_cell, &
91  cell_section=cell_section, para_env=para_env)
92  CALL get_cell(cell, abc=abc)
93 
94  ! Print the cell parameters ***
95  CALL write_cell(cell, subsys_section)
96  CALL write_cell(cell_ref, subsys_section)
97 
98  CALL mixed_init_subsys(mixed_env, subsys, cell, cell_ref, &
99  force_env_section, subsys_section)
100 
101  CALL cell_release(cell)
102  CALL cell_release(cell_ref)
103 
104  CALL timestop(handle)
105 
106  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  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  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  TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
136  TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
137  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
138 
139  CALL timeset(routinen, handle)
140  NULLIFY (mixed_energy, local_molecules, local_particles)
141  particle_set => subsys%particles%els
142  atomic_kind_set => subsys%atomic_kinds%els
143  molecule_set => subsys%molecules%els
144  molecule_kind_set => subsys%molecule_kinds%els
145 
146  ! Create the mixed_energy_type
147  CALL allocate_mixed_energy(mixed_energy)
148 
149  ! Print the molecule kind set
150  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  force_env_section=force_env_section)
160 
161  CALL cp_subsys_set(subsys, cell=cell)
162 
163  ! set the mixed_env
164  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  mixed_energy=mixed_energy)
170 
171  CALL distribution_1d_release(local_particles)
172  CALL distribution_1d_release(local_molecules)
173 
174  CALL timestop(handle)
175 
176  END SUBROUTINE mixed_init_subsys
177 
178 END MODULE mixed_environment
atomic_kind_types
Define the atomic kind types and their sub types.
Definition: atomic_kind_types.F:23
cell_methods
Handles all functions related to the CELL.
Definition: cell_methods.F:15
cell_methods::read_cell
recursive subroutine, public read_cell(cell, cell_ref, use_ref_cell, cell_section, check_for_ref, para_env)
...
Definition: cell_methods.F:272
cell_methods::write_cell
subroutine, public write_cell(cell, subsys_section, tag)
Write the cell parameters to the output unit.
Definition: cell_methods.F:731
cell_types
Handles all functions related to the CELL.
Definition: cell_types.F:15
cell_types::cell_release
subroutine, public cell_release(cell)
releases the given cell (see doc/ReferenceCounting.html)
Definition: cell_types.F:559
cell_types::get_cell
subroutine, public get_cell(cell, alpha, beta, gamma, deth, orthorhombic, abc, periodic, h, h_inv, symmetry_id, tag)
Get informations about a simulation cell.
Definition: cell_types.F:195
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:96
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition: cp_subsys_types.F:16
cp_subsys_types::cp_subsys_set
subroutine, public cp_subsys_set(subsys, atomic_kinds, particles, local_particles, molecules, molecule_kinds, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, results, cell)
sets various propreties of the subsys
Definition: cp_subsys_types.F:205
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
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:724
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
mixed_energy_types
Definition: mixed_energy_types.F:12
mixed_energy_types::allocate_mixed_energy
subroutine, public allocate_mixed_energy(mixed_energy)
Allocate and/or initialise a mixed energy data structure.
Definition: mixed_energy_types.F:50
mixed_environment_types
Definition: mixed_environment_types.F:11
mixed_environment_types::set_mixed_env
subroutine, public set_mixed_env(mixed_env, atomic_kind_set, particle_set, local_particles, local_molecules, molecule_kind_set, molecule_set, cell_ref, mixed_energy, subsys, input, sub_para_env, cdft_control)
Set the MIXED environment.
Definition: mixed_environment_types.F:198
mixed_environment
initialize mixed environment
Definition: mixed_environment.F:12
mixed_environment::mixed_init
subroutine, public mixed_init(mixed_env, root_section, para_env, force_env_section, use_motion_section)
reads the input and database file for mixed
Definition: mixed_environment.F:61
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:966
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