Source code for gw_embedding.qp_evs_to_eig

import sys

from h5 import HDFArchive
from scipy.constants import physical_constants




def extract_qp_eig():
    r"""
    This script read bdft output and dump g0w0 eigenvalues to si.eig for wannier90 interpolation
    """

    # first arg is the h5 to use
    if len(sys.argv) < 2:
        print('Usage: python qp_evs_to_eig.py <h5>')
        quit()
    print('h5 archive:', str(sys.argv[1]))
    bdft_output = str(sys.argv[1])

    Hartree_eV = physical_constants['Hartree energy in eV'][0]

    ###### params ######
    # bdft output is defined by "ouptut" in "evgw0" block.
    # number of bands used in wannier90.
    # It should be consistent with  "num_bands" in si.win
    nbnd_pp = 3
    # number of bands to include in the beginning
    excl = 20
    # iteration of evGW0
    it = None
    # seed for w90
    seed = 'svo'

    ############
    ############

    # Read evGW0 eigenvalues
    with HDFArchive(bdft_output, 'r') as ar:
        if not it:
            it = ar['scf']['final_iter']
        eig = ar[f'scf/iter{it}/E_ska'].real * Hartree_eV

    # Write eigenvalues in the format of Quantum Espresso .eig file
    ns, nkpts, nbnd_gw = eig.shape
    with open(f'{seed}.eig', 'w') as f:
        for k in range(1, nkpts + 1):
            for i in range(excl + 1, excl + nbnd_pp + 1):
                f.write('   {}   {}   {}\n'.format(i - excl, k, eig[0, k - 1, i - 1]))



if __name__ == '__main__':
    extract_qp_eig()