ipi_environment_types Module Reference

The environment for the empirical interatomic potential methods. More...

Data Types
type	ipi_environment_type
	The i–PI environment. More...

Functions/Subroutines
subroutine, public	ipi_env_release (ipi_env)
	Releases the given ipi environment (see doc/ReferenceCounting.html)
subroutine, public	ipi_env_get (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, cell_ref, virial, sockfd)
	Returns various attributes of the ipi environment.
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.
subroutine, public	ipi_env_create (ipi_env)
	Creates the ipi environment.

Detailed Description

The environment for the empirical interatomic potential methods.

History

03.2024 initial create

Author

Sebastian Seidenath (sebas.nosp@m.tian.nosp@m..seid.nosp@m.enat.nosp@m.h@uni.nosp@m.-jen.nosp@m.a.de)

Function/Subroutine Documentation

ipi_env_release()

subroutine, public ipi_environment_types::ipi_env_release

(

type(ipi_environment_type), intent(inout)

ipi_env

)

Releases the given ipi environment (see doc/ReferenceCounting.html)

Parameters

ipi_env

The ipi environment to release

History

03.2024 initial create

Author

Sebastian Seidenath (sebas.nosp@m.tian.nosp@m..seid.nosp@m.enat.nosp@m.h@uni.nosp@m.-jen.nosp@m.a.de)

Definition at line 89 of file ipi_environment_types.F.

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ipi_env_get()

subroutine, public ipi_environment_types::ipi_env_get	(	type(ipi_environment_type), intent(in)	ipi_env,
		real(kind=dp), optional	ipi_energy,
		real(kind=dp), dimension(:, :), optional, pointer	ipi_forces,
		type(cp_subsys_type), optional, pointer	subsys,
		type(atomic_kind_type), dimension(:), optional, pointer	atomic_kind_set,
		type(particle_type), dimension(:), optional, pointer	particle_set,
		type(distribution_1d_type), optional, pointer	local_particles,
		type(molecule_kind_type), dimension(:), optional, pointer	molecule_kind_set,
		type(molecule_type), dimension(:), optional, pointer	molecule_set,
		type(distribution_1d_type), optional, pointer	local_molecules,
		type(section_vals_type), optional, pointer	force_env_input,
		type(cell_type), optional, pointer	cell,
		type(cell_type), optional, pointer	cell_ref,
		type(virial_type), optional, pointer	virial,
		integer, optional	sockfd
	)

Returns various attributes of the ipi environment.

Parameters

ipi_env	The enquired ipi environment
ipi_energy	The total ipi energy
ipi_forces	The final ipi forces [eV/A]
subsys	the particles, molecules,... of this environment
atomic_kind_set	The set of all atomic kinds involved
particle_set	The set of all particles
local_particles	All particles on this particular node
molecule_kind_set	The set of all different molecule kinds involved
molecule_set	The set of all molecules
local_molecules	All molecules on this particular node
force_env_input	Pointer to the force_env input section
cell	The simulation cell
cell_ref	The reference simulation cell
virial	Dummy virial pointer
sockfd	File descriptor of the communications socket

History

03.2024 initial create

Author

Sebastian Seidenath (sebas.nosp@m.tian.nosp@m..seid.nosp@m.enat.nosp@m.h@uni.nosp@m.-jen.nosp@m.a.de)

Definition at line 127 of file ipi_environment_types.F.

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ipi_env_set()

subroutine, public ipi_environment_types::ipi_env_set	(	type(ipi_environment_type), intent(inout)	ipi_env,
		real(kind=dp), optional	ipi_energy,
		real(kind=dp), dimension(:, :), optional, pointer	ipi_forces,
		type(cp_subsys_type), optional, pointer	subsys,
		type(atomic_kind_type), dimension(:), optional, pointer	atomic_kind_set,
		type(particle_type), dimension(:), optional, pointer	particle_set,
		type(distribution_1d_type), optional, pointer	local_particles,
		type(molecule_kind_type), dimension(:), optional, pointer	molecule_kind_set,
		type(molecule_type), dimension(:), optional, pointer	molecule_set,
		type(distribution_1d_type), optional, pointer	local_molecules,
		type(section_vals_type), optional, pointer	force_env_input,
		type(cell_type), optional, pointer	cell_ref,
		integer, optional	sockfd
	)

Sets various attributes of the ipi environment.

Parameters

ipi_env	The enquired ipi environment
ipi_energy	The total ipi energy
ipi_forces	The final ipi forces [eV/A]
subsys	the particles, molecules,... of this environment
atomic_kind_set	The set of all atomic kinds involved
particle_set	The set of all particles
local_particles	All particles on this particular node
molecule_kind_set	The set of all different molecule kinds involved
molecule_set	The set of all molecules
local_molecules	All molecules on this particular node
force_env_input	Pointer to the force_env input section
cell_ref	The reference simulation cell
sockfd	File descriptor of the communications socket

History

03.2024 initial create

Author

Sebastian Seidenath (sebas.nosp@m.tian.nosp@m..seid.nosp@m.enat.nosp@m.h@uni.nosp@m.-jen.nosp@m.a.de)

Definition at line 200 of file ipi_environment_types.F.

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ipi_env_create()

subroutine, public ipi_environment_types::ipi_env_create

(

type(ipi_environment_type), intent(out)

ipi_env

)

Creates the ipi environment.

Parameters

ipi_env

The ipi environment to be created

History

03.2024 initial create

Author

Sebastian Seidenath (sebas.nosp@m.tian.nosp@m..seid.nosp@m.enat.nosp@m.h@uni.nosp@m.-jen.nosp@m.a.de)

Definition at line 310 of file ipi_environment_types.F.