eip_environment_types::eip_environment_type Type Reference

The empirical interatomic potential environment. More...

Data Fields
integer	eip_model = 0
real(kind=dp)	eip_energy = 0.0_dp
real(kind=dp)	eip_kinetic_energy = 0.0_dp
real(kind=dp)	eip_potential_energy = 0.0_dp
real(kind=dp)	eip_energy_var = 0.0_dp
real(kind=dp), dimension(:, :), pointer	eip_forces => Null()
real(kind=dp)	coord_avg = 0.0_dp
real(kind=dp)	coord_var = 0.0_dp
real(kind=dp)	count = 0.0_dp
type(cp_subsys_type), pointer	subsys => Null()
type(section_vals_type), pointer	eip_input => Null()
type(section_vals_type), pointer	force_env_input => Null()
type(cell_type), pointer	cell_ref => Null()
logical	use_ref_cell = .FALSE.

Detailed Description

The empirical interatomic potential environment.

Parameters

eip_model	Specifies which EIP model is in use.
eip_kinetic_energy	The EIP kinetic energy
eip_potential_energy	The EIP potential energy
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!
subsystem	the particles, molecules,... of this environment
eip_input	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
virial	Dummy virial pointer

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 83 of file eip_environment_types.F.

Field Documentation

eip_model

integer eip_environment_types::eip_environment_type::eip_model = 0

Definition at line 84 of file eip_environment_types.F.

eip_energy

real(kind=dp) eip_environment_types::eip_environment_type::eip_energy = 0.0_dp

Definition at line 85 of file eip_environment_types.F.

eip_kinetic_energy

real(kind=dp) eip_environment_types::eip_environment_type::eip_kinetic_energy = 0.0_dp

Definition at line 85 of file eip_environment_types.F.

eip_potential_energy

real(kind=dp) eip_environment_types::eip_environment_type::eip_potential_energy = 0.0_dp

Definition at line 85 of file eip_environment_types.F.

eip_energy_var

real(kind=dp) eip_environment_types::eip_environment_type::eip_energy_var = 0.0_dp

Definition at line 85 of file eip_environment_types.F.

eip_forces

real(kind=dp), dimension(:, :), pointer eip_environment_types::eip_environment_type::eip_forces => Null()

Definition at line 89 of file eip_environment_types.F.

coord_avg

real(kind=dp) eip_environment_types::eip_environment_type::coord_avg = 0.0_dp

Definition at line 90 of file eip_environment_types.F.

coord_var

real(kind=dp) eip_environment_types::eip_environment_type::coord_var = 0.0_dp

Definition at line 90 of file eip_environment_types.F.

count

real(kind=dp) eip_environment_types::eip_environment_type::count = 0.0_dp

Definition at line 90 of file eip_environment_types.F.

subsys

type(cp_subsys_type), pointer eip_environment_types::eip_environment_type::subsys => Null()

Definition at line 93 of file eip_environment_types.F.

eip_input

type(section_vals_type), pointer eip_environment_types::eip_environment_type::eip_input => Null()

Definition at line 94 of file eip_environment_types.F.

force_env_input

type(section_vals_type), pointer eip_environment_types::eip_environment_type::force_env_input => Null()

Definition at line 94 of file eip_environment_types.F.

cell_ref

type(cell_type), pointer eip_environment_types::eip_environment_type::cell_ref => Null()

Definition at line 96 of file eip_environment_types.F.

use_ref_cell

logical eip_environment_types::eip_environment_type::use_ref_cell = .FALSE.

Definition at line 97 of file eip_environment_types.F.

---

The documentation for this type was generated from the following file:

• eip_environment_types.F