EPWpy.BGW.EPWpy_BGW#

Classes

PyBGW(structure)

Interface to the BerkeleyGW package.
class EPWpy.BGW.EPWpy_BGW.PyBGW(structure)[source]#

Bases: SetDir, WriteBGWFiles, WriteQEBGWFiles

Interface to the BerkeleyGW package.

This class provides a high-level interface to perform GW and Bethe–Salpeter equation (BSE) calculations using BerkeleyGW. It manages file preparation, data linking between Quantum ESPRESSO and BerkeleyGW, and parameter consistency across modules.

Parameters:

structure (object) -- A structure object containing information about the material (usually obtained from Quantum ESPRESSO or another interface).

Notes

  • BerkeleyGW requires prior DFT calculations (e.g., QE) to provide wavefunction and eigenvalue inputs.

  • The class currently initializes a basic GW flow but can be extended to include epsilon, sigma, kernel, and absorption calculations.

  • To do: Implement full workflow automation and dependency tracking.

GW(GW=None)[source]#
property GW_k#
absorption(absorption=None)[source]#
epsilon(epsilon=None, type_calc=1)[source]#
kernel(kernel=None)[source]#
property nbnd_co#
property nbnd_cond#
property nbnd_fi#
property nbnd_val#
prepare_GW()[source]#
prepare_wfn(kpoints=None, control=None, system=None, electrons=None, cell=None, pw2bgw=None, filename='GW/wfn')[source]#
prepare_wfnfi(kpoints=None, control=None, system=None, electrons=None, cell=None, pw2bgw=None, filename='GW/wfnfi')[source]#
prepare_wfnfiq(kpoints=None, control=None, system=None, electrons=None, cell=None, pw2bgw=None, filename='GW/wfnfiq')[source]#
prepare_wfnq(kpoints=None, control=None, system=None, electrons=None, cell=None, pw2bgw=None, filename='GW/wfnq')[source]#
sigma(sigma=None)[source]#