eip_environment_types Module Reference

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

Functions/Subroutines
subroutine, public	eip_env_release (eip_env)
	Releases the given eip environment (see doc/ReferenceCounting.html) More...
subroutine, public	eip_env_get (eip_env, eip_model, eip_energy, eip_energy_var, eip_forces, coord_avg, coord_var, count, subsys, atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, eip_input, force_env_input, cell, cell_ref, use_ref_cell, eip_kinetic_energy, eip_potential_energy, virial)
	Returns various attributes of the eip environment. More...
subroutine, public	eip_env_set (eip_env, eip_model, eip_energy, eip_energy_var, eip_forces, coord_avg, coord_var, count, subsys, atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, eip_input, force_env_input, cell_ref, use_ref_cell, eip_kinetic_energy, eip_potential_energy)
	Sets various attributes of the eip environment. More...
subroutine, public	eip_env_create (eip_env)
	Creates the eip environment. More...

Detailed Description

The environment for the empirical interatomic potential methods.

History

03.2006 initial create [tdk]

Author

Thomas D. Kuehne (tkueh.nosp@m.ne@p.nosp@m.hys.c.nosp@m.hem..nosp@m.ethz..nosp@m.ch)

Function/Subroutine Documentation

eip_env_release()

subroutine, public eip_environment_types::eip_env_release

(

type(eip_environment_type), intent(inout)

eip_env

)

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

Parameters

eip_env

The eip environment to release

History

03.2006 initial create [tdk]

Author

Thomas D. Kuehne (tkueh.nosp@m.ne@p.nosp@m.hys.c.nosp@m.hem..nosp@m.ethz..nosp@m.ch)

Definition at line 109 of file eip_environment_types.F.

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eip_env_get()

subroutine, public eip_environment_types::eip_env_get	(	type(eip_environment_type), intent(in)	eip_env,
		integer, intent(out), optional	eip_model,
		real(kind=dp), intent(out), optional	eip_energy,
		real(kind=dp), intent(out), optional	eip_energy_var,
		real(kind=dp), dimension(:, :), optional, pointer	eip_forces,
		real(kind=dp), intent(out), optional	coord_avg,
		real(kind=dp), intent(out), optional	coord_var,
		real(kind=dp), intent(out), optional	count,
		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	eip_input,
		type(section_vals_type), optional, pointer	force_env_input,
		type(cell_type), optional, pointer	cell,
		type(cell_type), optional, pointer	cell_ref,
		logical, intent(out), optional	use_ref_cell,
		real(kind=dp), intent(out), optional	eip_kinetic_energy,
		real(kind=dp), intent(out), optional	eip_potential_energy,
		type(virial_type), optional, pointer	virial
	)

Returns various attributes of the eip environment.

Parameters

eip_env	The enquired eip environment
eip_model	Specifies which EIP model is in use.
eip_energy	The total eip energy
eip_energy_var	Variance of the energy/atom
eip_forces	The final eip forces [eV/A]
coord_avg	The average coordination number
coord_var	The variance of the coordination number
count	Counts how often the empirical interatomic potential function is called. Don't ask why this is a real!
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
eip_input	the pointer to the EIP input section
force_env_input	Pointer to the force_env input section
cell	The simulation cell
cell_ref	The reference simulation cell
use_ref_cell	Logical which indicates if reference simulation cell is used
eip_kinetic_energy	The EIP kinetic energy
eip_potential_energy	The EIP potential energy
virial	Dummy virial pointer For possible missing arguments see the attributes of eip_environment_type

History

03.2006 initial create [tdk]

Author

Thomas D. Kuehne (tkueh.nosp@m.ne@p.nosp@m.hys.c.nosp@m.hem..nosp@m.ethz..nosp@m.ch)

Definition at line 167 of file eip_environment_types.F.

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eip_env_set()

subroutine, public eip_environment_types::eip_env_set	(	type(eip_environment_type), intent(inout)	eip_env,
		integer, intent(in), optional	eip_model,
		real(kind=dp), intent(in), optional	eip_energy,
		real(kind=dp), intent(in), optional	eip_energy_var,
		real(kind=dp), dimension(:, :), optional, pointer	eip_forces,
		real(kind=dp), intent(in), optional	coord_avg,
		real(kind=dp), intent(in), optional	coord_var,
		real(kind=dp), intent(in), optional	count,
		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	eip_input,
		type(section_vals_type), optional, pointer	force_env_input,
		type(cell_type), optional, pointer	cell_ref,
		logical, intent(in), optional	use_ref_cell,
		real(kind=dp), intent(in), optional	eip_kinetic_energy,
		real(kind=dp), intent(in), optional	eip_potential_energy
	)

Sets various attributes of the eip environment.

Parameters

eip_env	The enquired eip environment
eip_model	Specifies which EIP model is in use
eip_energy	The total eip energy
eip_energy_var	Variance of the energy/atom
eip_forces	The final eip forces [eV/A]
coord_avg	The average coordination number
coord_var	The variance of the coordination number
count	Counts how often the empirical interatomic potential function is called. Don't ask why this is a real!
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
eip_input	the pointer to the EIP input section
force_env_input	Pointer to the force_env input section
cell_ref	The reference simulation cell
use_ref_cell	Logical which indicates if reference simulation cell is used
eip_kinetic_energy	The EIP kinetic energy
eip_potential_energy	The EIP potential energy

History

03.2006 initial create [tdk]

Author

Thomas D. Kuehne (tkueh.nosp@m.ne@p.nosp@m.hys.c.nosp@m.hem..nosp@m.ethz..nosp@m.ch)

Note

For possible missing arguments see the attributes of eip_environment_type

Definition at line 272 of file eip_environment_types.F.

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eip_env_create()

subroutine, public eip_environment_types::eip_env_create

(

type(eip_environment_type), intent(out)

eip_env

)

Creates the eip environment.

Parameters

eip_env

The eip environment to be created

History

03.2006 initial create [tdk]

Author

Thomas D. Kuehne (tkueh.nosp@m.ne@p.nosp@m.hys.c.nosp@m.hem..nosp@m.ethz..nosp@m.ch)

Definition at line 408 of file eip_environment_types.F.

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