Modules

• The Driver object
  • List of all Methods
    • Driver
      • Driver.calc_energy()
      • Driver.check_convergence()
      • Driver.create_array()
      • Driver.data2field()
      • Driver.diagonalize()
      • Driver.driver_initialize()
      • Driver.electrons()
      • Driver.end_scf()
      • Driver.field2data()
      • Driver.get_ase_atoms()
      • Driver.get_bz_k_points()
      • Driver.get_core_density()
      • Driver.get_density()
      • Driver.get_density_functional()
      • Driver.get_dftpy_grid()
      • Driver.get_dftpy_ions()
      • Driver.get_dipole_tddft()
      • Driver.get_ecutrho()
      • Driver.get_eigenvalues()
      • Driver.get_elf()
      • Driver.get_energy()
      • Driver.get_exchange_correlation()
      • Driver.get_fermi_level()
      • Driver.get_forces()
      • Driver.get_hartree()
      • Driver.get_ibz_k_points()
      • Driver.get_ions_lattice()
      • Driver.get_ions_positions()
      • Driver.get_ions_symbols()
      • Driver.get_k_point_weights()
      • Driver.get_kinetic_energy_density()
      • Driver.get_local_pp()
      • Driver.get_magnetic_moment()
      • Driver.get_number_of_bands()
      • Driver.get_number_of_grid_points()
      • Driver.get_number_of_k_points()
      • Driver.get_number_of_spins()
      • Driver.get_occupation_numbers()
      • Driver.get_output()
      • Driver.get_potential_energy()
      • Driver.get_pseudo_density()
      • Driver.get_pseudo_wave_function()
      • Driver.get_rdg()
      • Driver.get_scf_error()
      • Driver.get_scf_steps()
      • Driver.get_spin_polarized()
      • Driver.get_stress()
      • Driver.get_volume()
      • Driver.get_wave_function()
      • Driver.get_xc_functional()
      • Driver.is_root
      • Driver.mix()
      • Driver.non_scf()
      • Driver.pwscf_restart()
      • Driver.restart()
      • Driver.save()
      • Driver.scf()
      • Driver.set_density()
      • Driver.set_external_potential()
      • Driver.stop()
      • Driver.sum_band()
      • Driver.switch_nlpp()
      • Driver.tddfpt_davidson_stop()
      • Driver.tddfpt_initialize()
      • Driver.tddft_initialize()
      • Driver.tddft_restart()
      • Driver.tddft_stop()
      • Driver.update_exchange_correlation()
      • Driver.update_ions()
• The QEpyCalculator object
  • List of all Methods
    • QEpyCalculator
      • QEpyCalculator.get_atoms_from_qepy()
      • QEpyCalculator.get_band_structure()
      • QEpyCalculator.get_bz_k_points()
      • QEpyCalculator.get_density()
      • QEpyCalculator.get_dos()
      • QEpyCalculator.get_eigenvalues()
      • QEpyCalculator.get_fermi_level()
      • QEpyCalculator.get_forces()
      • QEpyCalculator.get_ibz_k_points()
      • QEpyCalculator.get_k_point_weights()
      • QEpyCalculator.get_magnetic_moment()
      • QEpyCalculator.get_number_of_bands()
      • QEpyCalculator.get_number_of_grid_points()
      • QEpyCalculator.get_number_of_k_points()
      • QEpyCalculator.get_number_of_spins()
      • QEpyCalculator.get_occupation_numbers()
      • QEpyCalculator.get_potential_energy()
      • QEpyCalculator.get_pseudo_density()
      • QEpyCalculator.get_pseudo_wave_function()
      • QEpyCalculator.get_spin_polarized()
      • QEpyCalculator.get_stress()
      • QEpyCalculator.get_wave_function()
      • QEpyCalculator.get_xc_functional()
      • QEpyCalculator.implemented_properties
      • QEpyCalculator.is_root
      • QEpyCalculator.stop()
• The QEInput object
  • List of all Methods
    • QEInput
      • QEInput.iter_lines()
      • QEInput.read_card()
      • QEInput.read_namelist()
      • QEInput.read_qe_input()
      • QEInput.update_atoms()
      • QEInput.update_options()
      • QEInput.write_qe_input()