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get_kohn_sham_energy

esta.qeBag.get_kohn_sham_energy

get_energies(band_str_list)

given list of dictionaries containing band structure information; cast this data into energy(nband, kpt), occupation(nband, kpt), and kpt(nkpt,3) and return as kpt, energies, and occupations

Parameters:

  • band_str_list –

    list containing dictionaries; each dictionary contaions k_point, eigenvalues and occupations as keys and corresponding data as values

Returns:

  • kpt ( 1d array for each point ) –

    kpt pt, k (nkpts, 0:3) (in Fortran : k(0:3, nkpts)), at which energies and occupations are given

  • energies ( 2d array for each kpoint ) –

    energies, e(nkpts, nbands) for a given kpt; in Fortran : e(nbands, nkpts) should be used for the array to be contiguous

  • occupations ( 1d array for each kpoint ) –

    occupations, oc(nkpts, nbands) for a given kpt; in Fortran : oc(nbands, nkpts) should be used for the array to be contiguous