Source code for ase2sprkkr.asr.test.mocks.gpaw.response.bse

from .. import GPAW


[docs] class BSE:
[docs] def __init__(self, calc=None, *args, **kwargs): self.calc = GPAW(calc)
[docs] def calculate(self): pass
[docs] def get_polarizability(self, w_w=None, eta=0.1, q_c=[0.0, 0.0, 0.0], direction=0, filename='pol_bse.csv', readfile=None, pbc=None, write_eig='eig.dat'): # world.rank == 0 and if filename is not None: fd = open(filename, 'w') for iw, w in enumerate(w_w): print('%.9f, %.9f, %.9f' % (w, 1.0, 0.1), file=fd) fd.close() if write_eig is not None: f = open(write_eig, 'w') print('# %s eigenvalues in eV' % 'BSE', file=f) for iw in range(100): print('%8d %12.6f %12.16f' % (iw, iw * 0.1, 1.0), file=f) f.close() return w_w, w_w