dfttopif.parsers.pwscf module

class dfttopif.parsers.pwscf.PwscfParser(directory)

Bases: dfttopif.parsers.base.DFTParser

Parser for PWSCF calculations

get_KPPRA()

Determine the no. of k-points in the BZ (from the input) times the no. of atoms (from the output)

get_U_settings()

Determine the DFT+U type and parameters from the output

get_band_gap()

Compute the band gap from the DOS

get_cutoff_energy()

Determine the cutoff energy from the output

get_dos()

Find the total DOS shifted by the Fermi energy

get_forces()

get_incar()

get_name()

get_outcar()

get_output_structure()

Determine the structure from the output

get_poscar()

get_pp_name()

Determine the pseudopotential names from the output

get_pressure()

Determine the pressure from the output

get_stresses()

Determine the stress tensor from the output

get_total_energy()

Determine the total energy from the output

get_vdW_settings()

Determine the vdW type if using vdW xc functional or correction scheme from the input otherwise

get_version_number()

Determine the version number from the output

get_xc_functional()

Determine the xc functional from the output

is_relaxed(x)

test_if_from(directory)

Look for PWSCF input and output files

uses_SOC(x)