Index

C

calc_energy() (qepy.driver.Driver method)

check_convergence() (qepy.driver.Driver method) create_array() (qepy.driver.Driver method)

D

data2field() (qepy.driver.Driver class method) diagonalize() (qepy.driver.Driver method)

Driver (class in qepy.driver) driver_initialize() (qepy.driver.Driver method)

E

electrons() (qepy.driver.Driver method)

end_scf() (qepy.driver.Driver method)

F

field2data() (qepy.driver.Driver class method)

G

get_ase_atoms() (qepy.driver.Driver class method) get_atoms_from_qepy() (qepy.calculator.QEpyCalculator static method) get_band_structure() (qepy.calculator.QEpyCalculator method) get_bz_k_points() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver class method) get_core_density() (qepy.driver.Driver method) get_density() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver method) get_density_functional() (qepy.driver.Driver method) get_dftpy_grid() (qepy.driver.Driver class method) get_dftpy_ions() (qepy.driver.Driver class method) get_dipole_tddft() (qepy.driver.Driver method) get_dos() (qepy.calculator.QEpyCalculator method) get_ecutrho() (qepy.driver.Driver class method) get_eigenvalues() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver class method) get_elf() (qepy.driver.Driver method) get_energy() (qepy.driver.Driver method) get_exchange_correlation() (qepy.driver.Driver method) get_fermi_level() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver class method) get_forces() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver method) get_hartree() (qepy.driver.Driver method) get_ibz_k_points() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver class method) get_ions_lattice() (qepy.driver.Driver class method) get_ions_positions() (qepy.driver.Driver class method) get_ions_symbols() (qepy.driver.Driver class method) get_k_point_weights() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver class method) get_kinetic_energy_density() (qepy.driver.Driver method)

get_local_pp() (qepy.driver.Driver method) get_magnetic_moment() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver class method) get_number_of_bands() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver class method) get_number_of_grid_points() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver class method) get_number_of_k_points() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver class method) get_number_of_spins() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver class method) get_occupation_numbers() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver class method) get_output() (qepy.driver.Driver method) get_potential_energy() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver method) get_pseudo_density() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver method) get_pseudo_wave_function() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver class method) get_rdg() (qepy.driver.Driver method) get_scf_error() (qepy.driver.Driver method) get_scf_steps() (qepy.driver.Driver method) get_spin_polarized() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver class method) get_stress() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver class method) get_volume() (qepy.driver.Driver class method) get_wave_function() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver method) get_xc_functional() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver class method)

I

implemented_properties (qepy.calculator.QEpyCalculator attribute) is_root (qepy.calculator.QEpyCalculator property) (qepy.driver.Driver property)

iter_lines() (qepy.io.QEInput method)

M

mix() (qepy.driver.Driver method) module qepy.calculator qepy.driver qepy.io

N

non_scf() (qepy.driver.Driver method)

P

pwscf_restart() (qepy.driver.Driver method)

Q

QEInput (class in qepy.io) qepy.calculator module qepy.driver module

qepy.io module QEpyCalculator (class in qepy.calculator)

R

read_card() (qepy.io.QEInput method) read_namelist() (qepy.io.QEInput method)

read_qe_input() (qepy.io.QEInput method) restart() (qepy.driver.Driver method)

S

save() (qepy.driver.Driver method) scf() (qepy.driver.Driver method) set_density() (qepy.driver.Driver method) set_external_potential() (qepy.driver.Driver method)

stop() (qepy.calculator.QEpyCalculator method) (qepy.driver.Driver method) sum_band() (qepy.driver.Driver class method) switch_nlpp() (qepy.driver.Driver class method)

T

tddfpt_davidson_stop() (qepy.driver.Driver method) tddfpt_initialize() (qepy.driver.Driver method)

tddft_initialize() (qepy.driver.Driver method) tddft_restart() (qepy.driver.Driver method) tddft_stop() (qepy.driver.Driver method)

U

update_atoms() (qepy.io.QEInput class method) update_exchange_correlation() (qepy.driver.Driver class method)

update_ions() (qepy.driver.Driver method) update_options() (qepy.io.QEInput class method)

W

write_qe_input() (qepy.io.QEInput method)