Documentation for module eip_environment_types

The environment for the empirical interatomic potential methods.

source: eip_environment_types.F
Loading...

public Types:

eip_environment_type
The empirical interatomic potential environment

public Subroutines/Functions:

SUBROUTINE
eip_env_create (eip_env)
Creates the eip environment
Returns various attributes of the eip environment
Releases the given eip environment (see doc/ReferenceCounting.html)
SUBROUTINE
eip_env_retain (eip_env)
Retains a eip environment (see doc/ReferenceCounting.html)
Sets various attributes of the eip environment

public Types:

TYPE :: eip_environment_type

The empirical interatomic potential environment


INTEGER
:: id_nr unique identifier
INTEGER
:: ref_count reference counter (see doc/ReferenceCounting.html)
INTEGER
:: eip_model Specifies which EIP model is in use.
REAL(dp)
:: eip_energy The total eip energy
REAL(dp)
:: eip_kinetic_energy The EIP kinetic energy
REAL(dp)
:: eip_potential_energy The EIP potential energy
REAL(dp)
:: eip_energy_var Variance of the energy/atom
REAL(dp),
DIMENSION(:,:), POINTER :: eip_forces The final eip forces [eV/A]
REAL(dp)
:: coord_avg The average coordination number
REAL(dp)
:: coord_var The variance of the coordination number
REAL(dp)
:: count Counts how often the empirical interatomic potential function is called. Don't ask why this is a real!
POINTER :: subsys ...
POINTER :: eip_input Pointer to the EIP input section
POINTER :: force_env_input Pointer to the force_env input section
TYPE(cell_type),
POINTER :: cell_ref The reference simulation cell
LOGICAL
:: use_ref_cell Logical which indicates if reference simulation cell is used

SUBROUTINEeip_env_create(eip_env)

Creates the eip environment

Arguments:
POINTER
:: eip_env The eip environment to be created

SUBROUTINEeip_env_get(eip_env, id_nr, 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

Arguments:
POINTER
:: eip_env The enquired eip environment
INTEGER,
INTENT(out),
OPTIONAL
:: id_nr unique identifier
INTEGER,
INTENT(out),
OPTIONAL
:: eip_model Specifies which EIP model is in use.
REAL(dp),
INTENT(out),
OPTIONAL
:: eip_energy The total eip energy
REAL(dp),
INTENT(out),
OPTIONAL
:: eip_energy_var Variance of the energy/atom
REAL(dp),
OPTIONAL, POINTER
:: eip_forces(:,:) The final eip forces [eV/A]
REAL(dp),
INTENT(out),
OPTIONAL
:: coord_avg The average coordination number
REAL(dp),
INTENT(out),
OPTIONAL
:: coord_var The variance of the coordination number
REAL(dp),
INTENT(out),
OPTIONAL
:: count Counts how often the empirical interatomic potential function is called. Don't ask why this is a real!
OPTIONAL, POINTER
:: subsys the particles, molecules,... of this environment
OPTIONAL, POINTER
:: atomic_kind_set(:) The set of all atomic kinds involved
OPTIONAL, POINTER
:: particle_set(:) The set of all particles
OPTIONAL, POINTER
:: local_particles All particles on this particular node
OPTIONAL, POINTER
:: molecule_kind_set(:) The set of all different molecule kinds involved
OPTIONAL, POINTER
:: molecule_set(:) The set of all molecules
OPTIONAL, POINTER
:: local_molecules All molecules on this particular node
OPTIONAL, POINTER
:: eip_input the pointer to the EIP input section
OPTIONAL, POINTER
:: force_env_input Pointer to the force_env input section
TYPE(cell_type),
OPTIONAL, POINTER
:: cell The simulation cell
TYPE(cell_type),
OPTIONAL, POINTER
:: cell_ref The reference simulation cell
LOGICAL,
INTENT(out),
OPTIONAL
:: use_ref_cell Logical which indicates if reference simulation cell is used
REAL(dp),
INTENT(out),
OPTIONAL
:: eip_kinetic_energy The EIP kinetic energy
REAL(dp),
INTENT(out),
OPTIONAL
:: eip_potential_energy The EIP potential energy
OPTIONAL, POINTER
:: virial Dummy virial pointer

SUBROUTINEeip_env_release(eip_env)

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

Arguments:
POINTER
:: eip_env The eip environment to release

SUBROUTINEeip_env_retain(eip_env)

Retains a eip environment (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: eip_env The eip environment to retain

SUBROUTINEeip_env_set(eip_env, id_nr, 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

Arguments:
POINTER
:: eip_env The enquired eip environment
INTEGER,
INTENT(in),
OPTIONAL
:: id_nr unique identifier
INTEGER,
INTENT(in),
OPTIONAL
:: eip_model Specifies which EIP model is in use
REAL(dp),
INTENT(in),
OPTIONAL
:: eip_energy The total eip energy
REAL(dp),
INTENT(in),
OPTIONAL
:: eip_energy_var Variance of the energy/atom
REAL(dp),
OPTIONAL, POINTER
:: eip_forces(:,:) The final eip forces [eV/A]
REAL(dp),
INTENT(in),
OPTIONAL
:: coord_avg The average coordination number
REAL(dp),
INTENT(in),
OPTIONAL
:: coord_var The variance of the coordination number
REAL(dp),
INTENT(in),
OPTIONAL
:: count Counts how often the empirical interatomic potential function is called. Don't ask why this is a real!
OPTIONAL, POINTER
:: subsys the particles, molecules,... of this environment
OPTIONAL, POINTER
:: atomic_kind_set(:) The set of all atomic kinds involved
OPTIONAL, POINTER
:: particle_set(:) The set of all particles
OPTIONAL, POINTER
:: local_particles All particles on this particular node
OPTIONAL, POINTER
:: molecule_kind_set(:) The set of all different molecule kinds involved
OPTIONAL, POINTER
:: molecule_set(:) The set of all molecules
OPTIONAL, POINTER
:: local_molecules All molecules on this particular node
OPTIONAL, POINTER
:: eip_input the pointer to the EIP input section
OPTIONAL, POINTER
:: force_env_input Pointer to the force_env input section
TYPE(cell_type),
OPTIONAL, POINTER
:: cell_ref The reference simulation cell
LOGICAL,
INTENT(in),
OPTIONAL
:: use_ref_cell Logical which indicates if reference simulation cell is used
REAL(dp),
INTENT(in),
OPTIONAL
:: eip_kinetic_energy The EIP kinetic energy
REAL(dp),
INTENT(in),
OPTIONAL
:: eip_potential_energy The EIP potential energy