Index

A

as_dict() (py_sc_fermi.defect_charge_state.DefectChargeState method) (py_sc_fermi.defect_species.DefectSpecies method) (py_sc_fermi.defect_system.DefectSystem method) (py_sc_fermi.dos.DOS method)

B

bandgap (py_sc_fermi.dos.DOS property) (py_sc_fermi.inputs.InputFermiData attribute)

C

carrier_concentrations() (py_sc_fermi.dos.DOS method) charge (py_sc_fermi.defect_charge_state.DefectChargeState property) charge_state_concentrations() (py_sc_fermi.defect_species.DefectSpecies method) charge_states (py_sc_fermi.defect_species.DefectSpecies property) charge_states_by_formation_energy() (py_sc_fermi.defect_species.DefectSpecies method)

charges (py_sc_fermi.defect_species.DefectSpecies property) concentration_dict() (py_sc_fermi.defect_system.DefectSystem method) convergence_tolerance (py_sc_fermi.inputs.InputSet attribute) custom_warning() (py_sc_fermi.defect_system.CustomWarningManager method) CustomWarningManager (class in py_sc_fermi.defect_system)

D

defect_charge_contributions() (py_sc_fermi.defect_species.DefectSpecies method) defect_species (py_sc_fermi.inputs.InputFermiData attribute) (py_sc_fermi.inputs.InputSet attribute) defect_species_by_name() (py_sc_fermi.defect_system.DefectSystem method) defect_species_names (py_sc_fermi.defect_system.DefectSystem property) DefectChargeState (class in py_sc_fermi.defect_charge_state)

DefectSpecies (class in py_sc_fermi.defect_species) DefectSystem (class in py_sc_fermi.defect_system) degeneracy (py_sc_fermi.defect_charge_state.DefectChargeState property) DOS (class in py_sc_fermi.dos) dos (py_sc_fermi.dos.DOS property) (py_sc_fermi.inputs.InputSet attribute)

E

edos (py_sc_fermi.dos.DOS property) emax() (py_sc_fermi.dos.DOS method)

emin() (py_sc_fermi.dos.DOS method) energy (py_sc_fermi.defect_charge_state.DefectChargeState property)

F

fix_concentration() (py_sc_fermi.defect_charge_state.DefectChargeState method) (py_sc_fermi.defect_species.DefectSpecies method) fixed_conc_charge_states() (py_sc_fermi.defect_species.DefectSpecies method) fixed_concentration (py_sc_fermi.defect_charge_state.DefectChargeState property) (py_sc_fermi.defect_species.DefectSpecies property) from_dict() (py_sc_fermi.defect_charge_state.DefectChargeState class method) (py_sc_fermi.defect_species.DefectSpecies class method) (py_sc_fermi.defect_system.DefectSystem class method) (py_sc_fermi.dos.DOS class method)

from_input_set() (py_sc_fermi.defect_system.DefectSystem class method) from_sc_fermi_inputs() (py_sc_fermi.inputs.InputSet class method) from_string() (py_sc_fermi.defect_charge_state.DefectChargeState class method) from_vasprun() (py_sc_fermi.dos.DOS class method) from_yaml() (py_sc_fermi.defect_system.DefectSystem class method) (py_sc_fermi.inputs.InputSet class method)

G

get_concentration() (py_sc_fermi.defect_charge_state.DefectChargeState method) (py_sc_fermi.defect_species.DefectSpecies method) get_formation_energies() (py_sc_fermi.defect_species.DefectSpecies method)

get_formation_energy() (py_sc_fermi.defect_charge_state.DefectChargeState method) get_sc_fermi() (py_sc_fermi.defect_system.DefectSystem method) get_transition_level_and_energy() (py_sc_fermi.defect_species.DefectSpecies method) get_transition_levels() (py_sc_fermi.defect_system.DefectSystem method)

I

InputFermiData (class in py_sc_fermi.inputs)

InputSet (class in py_sc_fermi.inputs) is_yaml() (in module py_sc_fermi.inputs)

M

min_energy_charge_state() (py_sc_fermi.defect_species.DefectSpecies method) module py_sc_fermi py_sc_fermi.defect_charge_state py_sc_fermi.defect_species py_sc_fermi.defect_system py_sc_fermi.dos py_sc_fermi.inputs

N

n_trial_steps (py_sc_fermi.inputs.InputSet attribute) name (py_sc_fermi.defect_species.DefectSpecies property) nelect (py_sc_fermi.dos.DOS property) (py_sc_fermi.inputs.InputFermiData attribute)

normalise_dos() (py_sc_fermi.dos.DOS method) nsites (py_sc_fermi.defect_species.DefectSpecies property)

P

py_sc_fermi module py_sc_fermi.defect_charge_state module py_sc_fermi.defect_species module

py_sc_fermi.defect_system module py_sc_fermi.dos module py_sc_fermi.inputs module

Q

q_tot() (py_sc_fermi.defect_system.DefectSystem method)

R

read_dos_data() (in module py_sc_fermi.inputs) read_input_fermi() (in module py_sc_fermi.inputs)

read_volume_from_structure_file() (in module py_sc_fermi.inputs) report() (py_sc_fermi.defect_system.DefectSystem method)

S

site_percentages() (py_sc_fermi.defect_system.DefectSystem method) spin_pol (py_sc_fermi.inputs.InputFermiData attribute)

spin_polarised (py_sc_fermi.dos.DOS property) sum_dos() (py_sc_fermi.dos.DOS method)

T

temperature (py_sc_fermi.inputs.InputFermiData attribute) (py_sc_fermi.inputs.InputSet attribute)

tl_profile() (py_sc_fermi.defect_species.DefectSpecies method) total_defect_charge_contributions() (py_sc_fermi.defect_system.DefectSystem method)

V

variable_conc_charge_states() (py_sc_fermi.defect_species.DefectSpecies method) volume (py_sc_fermi.inputs.InputSet attribute)

volume_from_structure() (in module py_sc_fermi.inputs) volume_from_unitcell() (in module py_sc_fermi.inputs)