def run(self, nsteps, inverse_overlap='exact'):
if inverse_overlap == 'exact':
self.solver = self.solve
elif inverse_overlap == 'approximate':
self.solver = self.solve2
elif inverse_overlap == 'noinverse':
self.solver = self.solve3
else:
raise RuntimeError("Error, inverse_solver must be either 'exact' "
"'approximate' or 'noinverse'")
self.overlap = Overlap()
ni = self.a_uci.shape[2]
a_uci = np.empty((self.nmykpts, self.dim, ni + nsteps), self.wfs.dtype)
b_uci = np.empty((self.nmykpts, self.dim, ni + nsteps), self.wfs.dtype)
a_uci[:, :, :ni] = self.a_uci
b_uci[:, :, :ni] = self.b_uci
self.a_uci = a_uci
self.b_uci = b_uci
for u in range(self.nmykpts):
for i in range(nsteps):
self.step(u, ni + i)
def __init__(self, diagksl, orthoksl, initksl, *args, **kwargs):
WaveFunctions.__init__(self, *args, **kwargs)
self.diagksl = diagksl
self.orthoksl = orthoksl
self.initksl = initksl
self.set_orthonormalized(False)
self.overlap = Overlap(orthoksl, self.timer)
