de/d63/ipi__environment_8F_source.html

!--------------------------------------------------------------------------------------------------!

!   CP2K: A general program to perform molecular dynamics simulations                              !

!   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !

!                                                                                                  !

!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !

!--------------------------------------------------------------------------------------------------!


! **************************************************************************************************

!> \brief Methods and functions on the i–PI environment

!> \par History

!>      03.2024 initial create

!> \author Sebastian Seidenath (sebastian.seidenath@uni-jena.de)

! **************************************************************************************************

MODULE ipi_environment

   USE atomic_kind_types,               ONLY: atomic_kind_type

   USE cell_methods,                    ONLY: read_cell,&

                                              write_cell

   USE cell_types,                      ONLY: cell_release,&

                                              cell_type,&

                                              get_cell

   USE cp_subsys_methods,               ONLY: cp_subsys_create

   USE cp_subsys_types,                 ONLY: cp_subsys_set,&

                                              cp_subsys_type

   USE distribution_1d_types,           ONLY: distribution_1d_release,&

                                              distribution_1d_type

   USE distribution_methods,            ONLY: distribute_molecules_1d

   USE input_section_types,             ONLY: section_vals_get_subs_vals,&

                                              section_vals_type

   USE ipi_environment_types,           ONLY: ipi_env_set,&

                                              ipi_environment_type

   USE ipi_server,                      ONLY: start_server

   USE kinds,                           ONLY: dp

   USE message_passing,                 ONLY: mp_para_env_type

   USE molecule_kind_types,             ONLY: molecule_kind_type,&

                                              write_molecule_kind_set

   USE molecule_types,                  ONLY: molecule_type

   USE particle_methods,                ONLY: write_fist_particle_coordinates,&

                                              write_particle_distances,&

                                              write_structure_data

   USE particle_types,                  ONLY: particle_type

#include "./base/base_uses.f90"


   IMPLICIT NONE


   PRIVATE


! *** Global parameters ***


   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ipi_environment'


! *** Public subroutines ***


   PUBLIC :: ipi_init


CONTAINS


! **************************************************************************************************

!> \brief Initialize the ipi environment

!> \param ipi_env The ipi environment to retain

!> \param root_section ...

!> \param para_env ...

!> \param force_env_section ...

!> \param subsys_section ...

!> \par History

!>      03.2006 initial create

!> \author Sebastian Seidenath (sebastian.seidenath@uni-jena.de)

! **************************************************************************************************


   SUBROUTINE ipi_init(ipi_env, root_section, para_env, force_env_section, &

                       subsys_section)

      TYPE(ipi_environment_type), POINTER                :: ipi_env

      TYPE(section_vals_type), POINTER                   :: root_section

      TYPE(mp_para_env_type), POINTER                    :: para_env

      TYPE(section_vals_type), POINTER                   :: force_env_section, subsys_section


      CHARACTER(len=*), PARAMETER                        :: routinen = 'ipi_init'


      INTEGER                                            :: handle

      REAL(kind=dp), DIMENSION(3)                        :: abc

      TYPE(cell_type), POINTER                           :: cell, cell_ref

      TYPE(cp_subsys_type), POINTER                      :: subsys

      TYPE(section_vals_type), POINTER                   :: cell_section, driver_section, &

                                                            motion_section


      CALL timeset(routinen, handle)


      cpassert(ASSOCIATED(ipi_env))


      ! nullifying  pointers

      NULLIFY (cell_section, cell, cell_ref, subsys)


      IF (.NOT. ASSOCIATED(subsys_section)) THEN

         subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")

      END IF

      cell_section => section_vals_get_subs_vals(subsys_section, "CELL")


      CALL ipi_env_set(ipi_env=ipi_env, force_env_input=force_env_section)


      CALL read_cell(cell=cell, cell_ref=cell_ref, &

                     cell_section=cell_section, para_env=para_env)

      CALL get_cell(cell=cell, abc=abc)

      CALL write_cell(cell=cell, subsys_section=subsys_section)


      CALL cp_subsys_create(subsys, para_env, root_section)


      CALL ipi_init_subsys(ipi_env=ipi_env, subsys=subsys, cell=cell, &

                           cell_ref=cell_ref, subsys_section=subsys_section)


      CALL cell_release(cell)

      CALL cell_release(cell_ref)


      motion_section => section_vals_get_subs_vals(root_section, "MOTION")

      driver_section => section_vals_get_subs_vals(motion_section, "DRIVER")

      CALL start_server(para_env=para_env, driver_section=driver_section, ipi_env=ipi_env)


      CALL timestop(handle)


   END SUBROUTINE ipi_init


! **************************************************************************************************

!> \brief Initialize the ipi environment

!> \param ipi_env The ipi environment

!> \param subsys the subsys

!> \param cell Pointer to the actual simulation cell

!> \param cell_ref Pointer to the reference cell, used e.g. in NPT simulations

!> \param subsys_section ...

!> \par History

!>      03.2024 initial create

!> \author Sebastian Seidenath (sebastian.seidenath@uni-jena.de)

! **************************************************************************************************

   SUBROUTINE ipi_init_subsys(ipi_env, subsys, cell, cell_ref, subsys_section)

      TYPE(ipi_environment_type), POINTER                :: ipi_env

      TYPE(cp_subsys_type), POINTER                      :: subsys

      TYPE(cell_type), POINTER                           :: cell, cell_ref

      TYPE(section_vals_type), POINTER                   :: subsys_section


      CHARACTER(len=*), PARAMETER                        :: routinen = 'ipi_init_subsys'


      INTEGER                                            :: handle, natom

      TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set

      TYPE(distribution_1d_type), POINTER                :: local_molecules, local_particles

      TYPE(molecule_kind_type), DIMENSION(:), POINTER    :: molecule_kind_set

      TYPE(molecule_type), DIMENSION(:), POINTER         :: molecule_set

      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set


      CALL timeset(routinen, handle)


      NULLIFY (atomic_kind_set, molecule_kind_set, particle_set, molecule_set, &

               local_molecules, local_particles)


      particle_set => subsys%particles%els

      atomic_kind_set => subsys%atomic_kinds%els

      molecule_kind_set => subsys%molecule_kinds%els

      molecule_set => subsys%molecules%els


!   *** Print the molecule kind set ***

      CALL write_molecule_kind_set(molecule_kind_set, subsys_section)


!   *** Print the atomic coordinates ***

      CALL write_fist_particle_coordinates(particle_set, subsys_section)

      CALL write_particle_distances(particle_set, cell=cell, &

                                    subsys_section=subsys_section)

      CALL write_structure_data(particle_set, cell=cell, &

                                input_section=subsys_section)


!   *** Distribute molecules and atoms using the new data structures ***

      CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &

                                   particle_set=particle_set, &

                                   local_particles=local_particles, &

                                   molecule_kind_set=molecule_kind_set, &

                                   molecule_set=molecule_set, &

                                   local_molecules=local_molecules, &

                                   force_env_section=ipi_env%force_env_input)


      natom = SIZE(particle_set)


      ALLOCATE (ipi_env%ipi_forces(3, natom))

      ipi_env%ipi_forces(:, :) = 0.0_dp


      CALL cp_subsys_set(subsys, cell=cell)

      CALL ipi_env_set(ipi_env=ipi_env, subsys=subsys, &

                       cell_ref=cell_ref, &

                       local_molecules=local_molecules, &

                       local_particles=local_particles)


      CALL distribution_1d_release(local_particles)

      CALL distribution_1d_release(local_molecules)


      CALL timestop(handle)


   END SUBROUTINE ipi_init_subsys


END MODULE ipi_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:731

ipi_environment_types
The environment for the empirical interatomic potential methods.
Definition ipi_environment_types.F:14

ipi_environment_types::ipi_env_set
subroutine, public ipi_env_set(ipi_env, ipi_energy, ipi_forces, subsys, atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, force_env_input, cell_ref, sockfd)
Sets various attributes of the ipi environment.
Definition ipi_environment_types.F:204

ipi_environment
Methods and functions on the i–PI environment.
Definition ipi_environment.F:14

ipi_environment::ipi_init
subroutine, public ipi_init(ipi_env, root_section, para_env, force_env_section, subsys_section)
Initialize the ipi environment.
Definition ipi_environment.F:70

ipi_server
i–PI server mode: Communication with i–PI clients
Definition ipi_server.F:14

ipi_server::start_server
subroutine, public start_server(driver_section, para_env, ipi_env)
Starts the i–PI server. Will block until it recieves a connection.
Definition ipi_server.F:79

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

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_methods
Define methods related to particle_type.
Definition particle_methods.F:14

particle_methods::write_fist_particle_coordinates
subroutine, public write_fist_particle_coordinates(particle_set, subsys_section, charges)
Write the atomic coordinates to the output unit.
Definition particle_methods.F:484

particle_methods::write_structure_data
subroutine, public write_structure_data(particle_set, cell, input_section)
Write structure data requested by a separate structure data input section to the output unit....
Definition particle_methods.F:786

particle_methods::write_particle_distances
subroutine, public write_particle_distances(particle_set, cell, subsys_section)
Write the matrix of the particle distances to the output unit.
Definition particle_methods.F:606

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:55

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

input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127

ipi_environment_types::ipi_environment_type
The i–PI environment.
Definition ipi_environment_types.F:71

message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763

molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161

molecule_types::molecule_type
Definition molecule_types.F:110

particle_types::particle_type
Definition particle_types.F:35