Index

A

add_correction_scheme_data() (spinney.structures.pointdefect.PointDefect method) alignment_potential_vs_distance_sampling_region (spinney.defects.kumagai.KumagaiCorr attribute)

atomic_mapping (spinney.defects.kumagai.KumagaiCorr attribute) atoms_in_sampling_region (spinney.defects.kumagai.KumagaiCorr attribute) average_core_potential_wien2k() (in module spinney.io.wien2k)

C

calculate_defect_formation_energy() (in module spinney.tools.reactions) calculate_energies() (spinney.structures.defectivesystem.DefectiveSystem method) calculate_finite_size_correction() (spinney.structures.pointdefect.PointDefect method) calculate_formation_energy_fu() (in module spinney.tools.reactions) calculate_reaction_energy() (in module spinney.tools.reactions) Carrier (class in spinney.defects.concentration) cbm (spinney.defects.concentration.EquilibriumConcentrations attribute)

charge_states (spinney.defects.concentration.EquilibriumConcentrations attribute) check_value_variables() (spinney.thermodynamics.chempots.Range method) chemical_potentials (spinney.structures.defectivesystem.DefectiveSystem attribute) ChlorineChemPot (class in spinney.thermodynamics.chempots) ConductionElectron (class in spinney.defects.concentration) correction_scheme (spinney.structures.defectivesystem.DefectiveSystem attribute) count_elements() (in module spinney.tools.formulas)

D

data (spinney.structures.defectivesystem.DefectiveSystem attribute) defect_charge (spinney.structures.pointdefect.PointDefect attribute) defect_order (spinney.defects.concentration.EquilibriumConcentrations attribute) defect_position (spinney.structures.pointdefect.PointDefect attribute) DefectConcentration (class in spinney.defects.concentration) DefectiveSystem (class in spinney.structures.defectivesystem) defects (spinney.defects.diagrams.Diagram attribute) defects_degeneracy_numbers() (spinney.structures.defectivesystem.DefectiveSystem property) Diagram (class in spinney.defects.diagrams)

diagram (spinney.structures.defectivesystem.DefectiveSystem attribute) dielectric_tensor (spinney.structures.defectivesystem.DefectiveSystem attribute) difference_potential_vs_distance (spinney.defects.kumagai.KumagaiCorr attribute) difference_potential_vs_distance() (spinney.defects.kumagai.KumagaiCorr property) difference_potential_vs_distance_sampling_region (spinney.defects.kumagai.KumagaiCorr attribute) dilute_limit_approx_concentration (spinney.defects.concentration.DefectConcentration attribute) dilute_limit_concentration (spinney.defects.concentration.DefectConcentration attribute) Direct() (spinney.defects.fnv.FChargeDistribution method) DummyAseCalculator (class in spinney.structures.pointdefect)

E

equilibrium_carrier_concentrations (spinney.defects.concentration.EquilibriumConcentrations attribute) equilibrium_defect_concentrations (spinney.defects.concentration.EquilibriumConcentrations attribute) equilibrium_electron_concentrations (spinney.defects.concentration.EquilibriumConcentrations attribute) equilibrium_fermi_level (spinney.defects.concentration.EquilibriumConcentrations attribute) equilibrium_hole_concentrations (spinney.defects.concentration.EquilibriumConcentrations attribute) EquilibriumConcentrations (class in spinney.defects.concentration)

ewald_potential_vs_distance_sampling_region (spinney.defects.kumagai.KumagaiCorr attribute) extended_gap_range (spinney.structures.defectivesystem.DefectiveSystem attribute) extract_dos() (in module spinney.io.vasp) extract_formation_energies_from_file() (in module spinney.defects.concentration) (in module spinney.defects.diagrams) extract_potential_at_core_vasp() (in module spinney.io.vasp) extract_potential_at_core_wien2k() (in module spinney.io.wien2k)

F

FChargeDistribution (class in spinney.defects.fnv) FCorrection (class in spinney.defects.fnv) FermiDiracDistribution (class in spinney.defects.concentration) FFitChargeDensity (class in spinney.defects.fnv) find_partial_pressure_given_mu() (in module spinney.thermodynamics.chempots) find_root_algo (spinney.defects.concentration.EquilibriumConcentrations attribute)

fit_model() (spinney.defects.fnv.FFitChargeDensity method) FluorineChemPot (class in spinney.thermodynamics.chempots) formation_energies_equilibrium (spinney.defects.concentration.EquilibriumConcentrations attribute) formation_energies_vbm (spinney.defects.concentration.EquilibriumConcentrations attribute) Fourier_transform() (spinney.defects.fnv.FChargeDistribution method) Fourier_transform_gto0() (spinney.defects.fnv.FChargeDistribution method) FPlotterPot (class in spinney.defects.fnv)

G

G_diff_Shomate_Eq() (spinney.thermodynamics.chempots.IdealGasChemPot method) gap_range (spinney.structures.defectivesystem.DefectiveSystem attribute) generate_reciprocal_space_grid() (spinney.defects.fnv.FCorrection method) get_chem_pots_conditions() (in module spinney.thermodynamics.chempots) get_compound_energy_per_atom() (in module spinney.tools.reactions) get_compound_energy_per_formula_unit() (in module spinney.tools.reactions) get_conditions_from_file() (in module spinney.thermodynamics.chempots) get_conduction_electron_number() (spinney.defects.concentration.ConductionElectron method) get_correction_energy() (spinney.defects.fnv.FCorrection method) get_defect_formation_energy() (spinney.structures.pointdefect.PointDefect method) get_E_lat() (spinney.defects.fnv.FCorrection method)

get_equilibrium_defect_concentrations() (spinney.defects.concentration.EquilibriumConcentrations method) get_equilibrium_electron_concentrations() (spinney.defects.concentration.EquilibriumConcentrations method) get_equilibrium_fermi_level() (spinney.defects.concentration.EquilibriumConcentrations method) get_formula_unit() (in module spinney.tools.formulas) get_ideal_gas_chemical_potential_Shomate() (spinney.thermodynamics.chempots.IdealGasChemPot method) get_model_D() (spinney.defects.fnv.FChargeDistribution class method) get_number_fu() (in module spinney.tools.formulas) get_potential_alignment() (spinney.defects.fnv.FCorrection method) get_stoichiometry() (in module spinney.tools.formulas) get_valence_holes_number() (spinney.defects.concentration.ValenceHole method) grouped_atom_by_distance (spinney.defects.kumagai.KumagaiCorr attribute)

H

HydrogenChemPot (class in spinney.thermodynamics.chempots)

I

ideal_gas_chemical_potential() (in module spinney.thermodynamics.chempots) IdealGasChemPot (class in spinney.thermodynamics.chempots)

intersections (spinney.defects.diagrams.PointDefectLines attribute) intersections() (spinney.defects.diagrams.PointDefectLines property)

K

kb (spinney.defects.concentration.FermiDiracDistribution attribute)

kumagai_sampling_region() (in module spinney.defects.kumagai) KumagaiCorr (class in spinney.defects.kumagai)

L

labels (spinney.defects.diagrams.Diagram attribute) Line (class in spinney.defects.diagrams)

lines (spinney.defects.diagrams.PointDefectLines attribute) lines_limits (spinney.defects.diagrams.PointDefectLines attribute) lines_limits() (spinney.defects.diagrams.PointDefectLines property)

M

map_atoms_pristine_defect() (in module spinney.defects.kumagai) module spinney spinney.defects.concentration spinney.defects.diagrams spinney.defects.fnv spinney.defects.kumagai spinney.io.vasp spinney.io.wien2k spinney.structures.defectivesystem spinney.structures.pointdefect spinney.thermodynamics.chempots spinney.tools.formulas spinney.tools.reactions

mu (spinney.defects.concentration.Carrier attribute) (spinney.defects.concentration.FermiDiracDistribution attribute) mu_labels (spinney.thermodynamics.chempots.Range attribute) my_name (spinney.structures.pointdefect.PointDefect attribute)

N

N_eff (spinney.defects.concentration.EquilibriumConcentrations attribute)

NitrogenChemPot (class in spinney.thermodynamics.chempots) number_of_variables (spinney.thermodynamics.chempots.Range attribute)

O

OxygenChemPot (class in spinney.thermodynamics.chempots)

P

parent_compounds (spinney.structures.pointdefect.PointDefect attribute) parent_elements (spinney.structures.pointdefect.PointDefect attribute) parse_mu_from_string() (in module spinney.thermodynamics.chempots) plane_average_potential() (in module spinney.defects.fnv) plot() (spinney.defects.diagrams.Diagram method) (spinney.defects.fnv.FPlotterPot method)

plot_feasible_region_on_plane() (spinney.thermodynamics.chempots.Range method) plot_lines() (spinney.defects.diagrams.PointDefectLines method) point_defects (spinney.structures.defectivesystem.DefectiveSystem attribute) PointDefect (class in spinney.structures.pointdefect) PointDefectLines (class in spinney.defects.diagrams) prepare_ase_atoms_wien2k() (in module spinney.io.wien2k) pristine_system (spinney.structures.pointdefect.PointDefect attribute)

R

Range (class in spinney.thermodynamics.chempots) read_energy_wien2k() (in module spinney.io.wien2k)

read_wien2k_radial_data() (in module spinney.io.wien2k) read_wien2k_vcoul() (in module spinney.io.wien2k)

S

set_chemical_potential_labels() (spinney.thermodynamics.chempots.Range method) set_chemical_potential_ranges() (spinney.structures.pointdefect.PointDefect method) set_chemical_potential_values() (spinney.structures.pointdefect.PointDefect method) set_color_map() (spinney.thermodynamics.chempots.Range method) set_compound_dict() (spinney.thermodynamics.chempots.Range method) set_defect_charge() (spinney.structures.pointdefect.PointDefect method) set_defect_position() (spinney.structures.pointdefect.PointDefect method) set_dielectric_tensor() (spinney.structures.pointdefect.PointDefect method) set_Eg() (spinney.structures.pointdefect.PointDefect method) set_fermi_level_value_from_vbm() (spinney.structures.pointdefect.PointDefect method) set_finite_size_correction_scheme() (spinney.structures.pointdefect.PointDefect method) set_latex_globally() (in module spinney.defects.diagrams) set_parent_elements() (spinney.structures.pointdefect.PointDefect method) set_pristine_system() (spinney.structures.pointdefect.PointDefect method) set_vbm() (spinney.structures.pointdefect.PointDefect method) site_conc (spinney.defects.concentration.EquilibriumConcentrations attribute) spinney module spinney.defects.concentration module

spinney.defects.diagrams module spinney.defects.fnv module spinney.defects.kumagai module spinney.io.vasp module spinney.io.wien2k module spinney.structures.defectivesystem module spinney.structures.pointdefect module spinney.thermodynamics.chempots module spinney.tools.formulas module spinney.tools.reactions module

T

T (spinney.defects.concentration.Carrier attribute) (spinney.defects.concentration.EquilibriumConcentrations attribute)

transition_levels (spinney.defects.diagrams.PointDefectLines attribute) transition_levels() (spinney.defects.diagrams.PointDefectLines property)

V

ValenceHole (class in spinney.defects.concentration) values (spinney.defects.concentration.FermiDiracDistribution attribute) variables_extrema (spinney.thermodynamics.chempots.Range attribute)

variables_extrema_2d (spinney.thermodynamics.chempots.Range attribute) vbm (spinney.defects.concentration.EquilibriumConcentrations attribute) (spinney.structures.defectivesystem.DefectiveSystem attribute)

W

write_formation_energies() (spinney.structures.defectivesystem.DefectiveSystem method)

write_transition_levels() (spinney.defects.diagrams.Diagram method)