httk4mdse.classes

Classes

`ChemicalPotential`(material, computation, ...)
`DefectCell`(host_name, defect_structure, ...)
`DefectHull`(host_name, defect_stoichiometry, ...)
`DefectInfo`(key, host_name, defect_name, ...)
`HostSuperCell`(unit_cell, host_supercell, ...)
`HostSuperCellResult`(host_name, computation, ...)
`HostUnitCellResult`(host_name, computation, ...)
`HullDistance`(host_name, ...)
`ScreenCell`(defect_key, computation, charge, ...)
`ScreenResult`(defect_key, computation, ...)

class httk4mdse.classes.ChemicalPotential(material, computation, chemical_potential_coarse, chemical_potential, functional): Bases: Result

class httk4mdse.classes.DefectCell(host_name, defect_structure, defect_name, defect_types, defect_positions, key, priority, description): Bases: HttkObject

class httk4mdse.classes.DefectHull(host_name, defect_stoichiometry, defect_key, defect_charge, defect_spin, fermi_levels, formation_energies): Bases: HttkObject

class httk4mdse.classes.DefectInfo(key, host_name, defect_name, defect_stoichiometry, defect_type, configuration, defect_size, vacancy, substitutional, interstitial, S, P, D, F): Bases: HttkObject

class httk4mdse.classes.HostSuperCell(unit_cell, host_supercell, description, data, dimension, material, functional)

Bases: HttkObject

class httk4mdse.classes.HostSuperCellResult(host_name, computation, screen_energy, screen_valance_band_max, screen_conduction_band_min, total_energy_coarse, coarse_valance_band_max, coarse_conduction_band_min, total_energy, full_valance_band_max, full_conduction_band_min, madelung_potential): Bases: Result

class httk4mdse.classes.HostUnitCellResult(host_name, computation, structure, mp_id, formation_entalpy, dielectric_tensor_electric, dielectric_tensor_ionic, refractive_index): Bases: Result

class httk4mdse.classes.HullDistance(host_name, defect_stoichiometry, defect_key, defect_charge, defect_spin, formation_energy_const, min_distance, interval, span): Bases: HttkObject

class httk4mdse.classes.ScreenCell(defect_key, computation, charge, spin, defect_folder_name, workflow, state, name, structure): Bases: Result

class httk4mdse.classes.ScreenResult(defect_key, computation, charge, spin, defect_folder_name, total_energy_coarse, smallest_abs_estimate, smallest_abs_transition_intensity, smallest_abs_partial_density_difference, smallest_abs_polarization_x, smallest_abs_polarization_y, smallest_abs_polarization_z, excitation, abs_estimate, abs_transition_intensity, abs_partial_density_difference, abs_polarization_x, abs_polarization_y, abs_polarization_z, abs_radiative_lifetime, ZPL_converged, ZPL_estimate, ZPL_transition_intensity, ZPL_partial_density_difference, ZPL_polarization_x, ZPL_polarization_y, ZPL_polarization_z, ZPL_radiative_lifetime, max_relaxation, average_relaxation, delta_R, delta_Q, huang_rhys, debye_waller, omega, time): Bases: Result