Index

_

_1st_shell_roller() (openferro.lattice.BodyCenteredCubic3D method) (openferro.lattice.SimpleCubic3D method) (openferro.lattice.SimpleSquare2D method) _2nd_shell_roller() (openferro.lattice.BodyCenteredCubic3D method) (openferro.lattice.SimpleCubic3D method) (openferro.lattice.SimpleSquare2D method) _3rd_shell_roller() (openferro.lattice.BodyCenteredCubic3D method) (openferro.lattice.SimpleCubic3D method) (openferro.lattice.SimpleSquare2D method) _4th_shell_roller() (openferro.lattice.BodyCenteredCubic3D method) __init__() (openferro.field.Field method) (openferro.field.FieldR3 method) (openferro.field.FieldRn method) (openferro.field.FieldScalar method) (openferro.field.FieldSO3 method) (openferro.field.GlobalStrain method) (openferro.field.LocalStrain3D method) (openferro.integrator.base.Integrator method) (openferro.integrator.llg.ConservativeLLIntegrator method) (openferro.integrator.llg.ConservativeLLSIBIntegrator method) (openferro.integrator.llg.LLIntegrator method) (openferro.integrator.llg.LLLangevinIntegrator method) (openferro.integrator.llg.LLSIBIntegrator method) (openferro.integrator.llg.LLSIBLangevinIntegrator method) (openferro.integrator.md.GradientDescentIntegrator method) (openferro.integrator.md.GradientDescentIntegrator_Strain method) (openferro.integrator.md.LangevinIntegrator method) (openferro.integrator.md.LangevinIntegrator_Strain method) (openferro.integrator.md.LeapFrogIntegrator method) (openferro.integrator.md.LeapFrogIntegrator_Strain method) (openferro.integrator.md.OverdampedLangevinIntegrator method) (openferro.interaction.interaction_base method) (openferro.interaction.mutual_interaction method) (openferro.interaction.self_interaction method) (openferro.interaction.triple_interaction method) (openferro.lattice.BodyCenteredCubic3D method) (openferro.lattice.BravaisLattice2D method) (openferro.lattice.BravaisLattice3D method) (openferro.lattice.FaceCenteredCubic3D method) (openferro.lattice.Hexagonal2D method) (openferro.lattice.Hexagonal3D method) (openferro.lattice.SimpleCubic3D method) (openferro.lattice.SimpleSquare2D method) (openferro.parallelism.DeviceMesh method) (openferro.reporter.Field_Reporter method) (openferro.reporter.Thermo_Reporter method) (openferro.simulation.MDMinimize method) (openferro.simulation.Simulation method) (openferro.simulation.SimulationNPTLangevin method) (openferro.simulation.SimulationNVE method) (openferro.simulation.SimulationNVTLangevin method) (openferro.system.RingPolymerSystem method) (openferro.system.System method)

_add_interaction_sanity_check() (openferro.system.System method) _add_isotropic_exchange_interaction_by_rollers() (openferro.system.System method) _step() (openferro.simulation.MDMinimize method) (openferro.simulation.Simulation method) (openferro.simulation.SimulationNVE method) (openferro.simulation.SimulationNVTLangevin method) _step_b() (openferro.integrator.llg.LLIntegrator method) _step_x() (openferro.integrator.llg.ConservativeLLIntegrator method) _update_b() (openferro.integrator.llg.LLSIBIntegrator method) _update_x() (openferro.integrator.llg.ConservativeLLSIBIntegrator method) (openferro.integrator.llg.LLSIBIntegrator method)

A

accumulate_force() (openferro.field.Field method) add_cubic_anisotropy_interaction() (openferro.system.System method) add_dipole_dipole_interaction() (openferro.system.System method) add_dipole_efield_interaction() (openferro.system.System method) add_dipole_interaction_1st_shell() (openferro.system.System method) add_dipole_interaction_2nd_shell() (openferro.system.System method) add_dipole_interaction_3rd_shell() (openferro.system.System method) add_dipole_onsite_interaction() (openferro.system.System method) add_field() (openferro.system.System method) add_field_reporter() (openferro.simulation.Simulation method) add_global_strain() (openferro.system.System method) add_homo_elastic_interaction() (openferro.system.System method) add_homo_strain_dipole_interaction() (openferro.system.System method) add_inhomo_elastic_interaction() (openferro.system.System method)

add_inhomo_strain_dipole_interaction() (openferro.system.System method) add_isotropic_exchange_interaction_1st_shell() (openferro.system.System method) add_isotropic_exchange_interaction_2nd_shell() (openferro.system.System method) add_isotropic_exchange_interaction_3rd_shell() (openferro.system.System method) add_isotropic_exchange_interaction_4th_shell() (openferro.system.System method) add_mutual_interaction() (openferro.system.System method) add_pressure() (openferro.system.System method) add_self_interaction() (openferro.system.System method) add_thermo_reporter() (openferro.simulation.Simulation method) add_triple_interaction() (openferro.system.System method) Ampere (openferro.units.Constants attribute) amu (openferro.units.Constants attribute) Angstrom (openferro.units.Constants attribute) AtomicUnits_to_InternalUnits (class in openferro.units)

B

bar (openferro.units.Constants attribute) BodyCenteredCubic3D (class in openferro.lattice)

bohr_radius (openferro.units.Constants attribute) BravaisLattice2D (class in openferro.lattice) BravaisLattice3D (class in openferro.lattice)

C

calc_energy() (openferro.interaction.interaction_base method) (openferro.interaction.mutual_interaction method) (openferro.interaction.self_interaction method) (openferro.interaction.triple_interaction method) calc_energy_by_ID() (openferro.system.System method) calc_excess_stress() (openferro.system.System method) calc_force() (openferro.interaction.interaction_base method) (openferro.interaction.mutual_interaction method) (openferro.interaction.self_interaction method) (openferro.interaction.triple_interaction method) calc_force_by_ID() (openferro.system.System method) calc_temp_by_ID() (openferro.system.System method) calc_total_kinetic_energy() (openferro.system.System method) calc_total_mutual_interaction() (openferro.system.System method) calc_total_potential_energy() (openferro.system.System method)

calc_total_self_energy() (openferro.system.System method) calc_total_triple_interaction() (openferro.system.System method) charge (openferro.units.Constants attribute) clear_reporters() (openferro.simulation.Simulation method) cm (openferro.units.Constants attribute) compare_shape() (openferro.field.Field method) compare_sharding() (openferro.field.Field method) ConservativeLLIntegrator (class in openferro.integrator.llg) ConservativeLLSIBIntegrator (class in openferro.integrator.llg) Constants (class in openferro.units) Coulomb (openferro.units.Constants attribute) create_force_engine() (openferro.interaction.mutual_interaction method) (openferro.interaction.self_interaction method) (openferro.interaction.triple_interaction method) cubic_anisotropy_energy() (in module openferro.engine.magnetic)

D

DeviceMesh (class in openferro.parallelism) dipole_dipole_ewald_plain() (in module openferro.engine.ewald)

dipole_efield_interaction() (in module openferro.engine.ferroelectric) Dzyaloshinskii_Moriya_energy() (in module openferro.engine.magnetic)

E

electric_dipole_moment (openferro.units.AtomicUnits_to_InternalUnits attribute) electron_g_factor (openferro.units.Constants attribute) electron_gyro_ratio (openferro.units.Constants attribute) elementary_charge (openferro.units.Constants attribute)

energy (openferro.units.AtomicUnits_to_InternalUnits attribute) (openferro.units.Constants attribute) epsilon0 (openferro.units.Constants attribute) eV (openferro.units.Constants attribute) external_field_energy() (in module openferro.engine.magnetic)

F

FaceCenteredCubic3D (class in openferro.lattice) Field (class in openferro.field) Field_Reporter (class in openferro.reporter) FieldR3 (class in openferro.field)

FieldRn (class in openferro.field) FieldScalar (class in openferro.field) FieldSO3 (class in openferro.field) force (openferro.units.AtomicUnits_to_InternalUnits attribute) fs (openferro.units.Constants attribute)

G

get_all_fields() (openferro.system.System method) get_all_non_SO3_fields() (openferro.system.System method) get_all_SO3_fields() (openferro.system.System method) get_dipole_dipole_ewald() (in module openferro.engine.ewald) get_excess_stress() (openferro.field.GlobalStrain method) get_field_by_ID() (openferro.system.System method) get_force() (openferro.field.Field method) get_inhomo_strain_dipole_interaction() (in module openferro.engine.ferroelectric) get_interaction_by_ID() (openferro.system.System method) get_isotropic_exchange_energy_engine() (in module openferro.engine.magnetic) get_kinetic_energy() (openferro.field.Field method) get_local_strain() (openferro.field.LocalStrain3D static method) get_local_strain_symmetric() (openferro.field.LocalStrain3D static method)

get_magnitude() (openferro.field.FieldSO3 method) get_mass() (openferro.field.Field method) get_noise() (openferro.integrator.llg.LLLangevinIntegrator method) (openferro.integrator.llg.LLSIBLangevinIntegrator method) (openferro.integrator.md.LangevinIntegrator method) get_parameters() (openferro.interaction.interaction_base method) get_short_range_3rdnn_isotropic() (in module openferro.engine.ferroelectric) get_temperature() (openferro.field.Field method) get_values() (openferro.field.Field method) get_velocity() (openferro.field.Field method) GlobalStrain (class in openferro.field) GradientDescentIntegrator (class in openferro.integrator.md) GradientDescentIntegrator_Strain (class in openferro.integrator.md)

H

hartree (openferro.units.Constants attribute) hbar (openferro.units.Constants attribute) Hexagonal2D (class in openferro.lattice)

Hexagonal3D (class in openferro.lattice) homo_elastic_energy() (in module openferro.engine.elastic) homo_strain_dipole_interaction() (in module openferro.engine.ferroelectric)

I

inhomo_elastic_energy() (in module openferro.engine.elastic) init_velocity() (openferro.field.Field method) (openferro.field.FieldSO3 method) (openferro.simulation.Simulation method) initialize() (openferro.reporter.Field_Reporter method) (openferro.reporter.Thermo_Reporter method)

initialize_reporters() (openferro.simulation.Simulation method) Integrator (class in openferro.integrator.base) interaction_base (class in openferro.interaction) interaction_dict (openferro.system.System property)

J

Joule (openferro.units.Constants attribute)

K

kb (openferro.units.Constants attribute)

Kelvin (openferro.units.Constants attribute)

L

LangevinIntegrator (class in openferro.integrator.md) LangevinIntegrator_Strain (class in openferro.integrator.md) latt_vec (openferro.lattice.BravaisLattice2D property) (openferro.lattice.BravaisLattice3D property) lattice (openferro.system.System attribute) LeapFrogIntegrator (class in openferro.integrator.md) LeapFrogIntegrator_Strain (class in openferro.integrator.md)

length (openferro.units.AtomicUnits_to_InternalUnits attribute) (openferro.units.Constants attribute) LLIntegrator (class in openferro.integrator.llg) LLLangevinIntegrator (class in openferro.integrator.llg) LLSIBIntegrator (class in openferro.integrator.llg) LLSIBLangevinIntegrator (class in openferro.integrator.llg) LocalStrain3D (class in openferro.field)

M

mass (openferro.units.AtomicUnits_to_InternalUnits attribute) MDMinimize (class in openferro.simulation) me (openferro.units.Constants attribute) mean (openferro.field.FieldRn property) meter (openferro.units.Constants attribute) mm (openferro.units.Constants attribute) module openferro.engine.elastic openferro.engine.ewald openferro.engine.ferroelectric openferro.engine.magnetic openferro.field openferro.integrator.base openferro.integrator.llg openferro.integrator.md openferro.interaction openferro.lattice openferro.parallelism openferro.reporter openferro.simulation openferro.system openferro.units openferro.utilities

move_fields_to_multi_devs() (openferro.system.System method) mRy (openferro.units.Constants attribute) ms (openferro.units.Constants attribute) mu0 (openferro.units.Constants attribute) muB (openferro.units.Constants attribute) mutual_interaction (class in openferro.interaction)

N

nm (openferro.units.Constants attribute) normalize() (openferro.field.FieldSO3 method)

ns (openferro.units.Constants attribute) nsites (openferro.lattice.BravaisLattice3D property)

O

openferro.engine.elastic module openferro.engine.ewald module openferro.engine.ferroelectric module openferro.engine.magnetic module openferro.field module openferro.integrator.base module openferro.integrator.llg module openferro.integrator.md module

openferro.interaction module openferro.lattice module openferro.parallelism module openferro.reporter module openferro.simulation module openferro.system module openferro.units module openferro.utilities module OverdampedLangevinIntegrator (class in openferro.integrator.md)

P

partition_sharding() (openferro.parallelism.DeviceMesh method) perturb() (openferro.field.FieldSO3 method)

pm (openferro.units.Constants attribute) ps (openferro.units.Constants attribute) pV_energy() (in module openferro.engine.elastic)

R

reciprocal_latt_vec (openferro.lattice.BravaisLattice2D property) (openferro.lattice.BravaisLattice3D property) ref_area (openferro.lattice.BravaisLattice2D property) ref_volume (openferro.lattice.BravaisLattice3D property) remove_all_reporters() (openferro.simulation.Simulation method) replicate_sharding() (openferro.parallelism.DeviceMesh method)

reset_reporters() (openferro.simulation.Simulation method) RingPolymerSystem (class in openferro.system) run() (openferro.simulation.MDMinimize method) (openferro.simulation.Simulation method) (openferro.simulation.SimulationNVE method) (openferro.simulation.SimulationNVTLangevin method) Ry (openferro.units.Constants attribute)

S

second (openferro.units.Constants attribute) self_energy_onsite_isotropic() (in module openferro.engine.ferroelectric) self_energy_onsite_scalar() (in module openferro.engine.ferroelectric) self_interaction (class in openferro.interaction) set_custom_integrator() (openferro.field.Field method) set_energy_engine() (openferro.interaction.interaction_base method) set_force() (openferro.field.Field method) set_integrator() (openferro.field.Field method) (openferro.field.FieldRn method) (openferro.field.FieldSO3 method) (openferro.field.GlobalStrain method) set_local_value() (openferro.field.FieldRn method) set_magnitude() (openferro.field.FieldSO3 method) set_mass() (openferro.field.Field method) set_parameters() (openferro.interaction.interaction_base method) set_values() (openferro.field.Field method) set_velocity() (openferro.field.Field method) short_range_1stnn_anisotropic() (in module openferro.engine.ferroelectric) short_range_1stnn_isotropic() (in module openferro.engine.ferroelectric) short_range_1stnn_isotropic_scalar() (in module openferro.engine.ferroelectric) short_range_2ednn_isotropic() (in module openferro.engine.ferroelectric)

SimpleCubic3D (class in openferro.lattice) SimpleSquare2D (class in openferro.lattice) Simulation (class in openferro.simulation) SimulationNPTLangevin (class in openferro.simulation) SimulationNVE (class in openferro.simulation) SimulationNVTLangevin (class in openferro.simulation) size (openferro.field.Field property) SO3_rotation() (in module openferro.utilities) step() (openferro.integrator.base.Integrator method) (openferro.integrator.llg.ConservativeLLIntegrator method) (openferro.integrator.llg.ConservativeLLSIBIntegrator method) (openferro.integrator.llg.LLIntegrator method) (openferro.integrator.llg.LLLangevinIntegrator method) (openferro.integrator.llg.LLSIBIntegrator method) (openferro.integrator.llg.LLSIBLangevinIntegrator method) (openferro.integrator.md.GradientDescentIntegrator method) (openferro.integrator.md.LangevinIntegrator method) (openferro.integrator.md.LeapFrogIntegrator method) (openferro.reporter.Field_Reporter method) (openferro.reporter.Thermo_Reporter method) step_reporters() (openferro.simulation.Simulation method) System (class in openferro.system)

T

temperature (openferro.units.Constants attribute) Tesla (openferro.units.Constants attribute) Thermo_Reporter (class in openferro.reporter) time (openferro.units.AtomicUnits_to_InternalUnits attribute) (openferro.units.Constants attribute)

to_multi_devs() (openferro.field.Field method) (openferro.field.FieldSO3 method) (openferro.field.GlobalStrain method) triple_interaction (class in openferro.interaction)

U

um (openferro.units.Constants attribute) unit_area (openferro.lattice.BravaisLattice2D property) unit_volume (openferro.lattice.BravaisLattice3D property) update_force() (openferro.system.System method)

update_force_from_mutual_interaction() (openferro.system.System method) update_force_from_self_interaction() (openferro.system.System method) update_force_from_triple_interaction() (openferro.system.System method) us (openferro.units.Constants attribute)

V

V_Angstrom (openferro.units.Constants attribute) var (openferro.field.FieldRn property)

velocity (openferro.units.AtomicUnits_to_InternalUnits attribute) Voltage (openferro.units.Constants attribute)

Z

zero_force() (openferro.field.Field method)