def setup_overlap(self):
"""
Evaluates projectors <p_i|psi>, as well
as <(phi-phit)|psi> and <(phi_i-phit_i)|(phi_j-phit_j)>,
when needed
"""
M_R, M_S, N_R, N_S, N_RS = self.make_site_lists()
num_N_RS = len(N_RS)
if num_N_RS > 0:
N_RS_R, N_RS_S = zip(*N_RS)
else:
N_RS_R, N_RS_S = [], []
self.site_cat = [M_R, M_S, N_R, N_S, N_RS_R, N_RS_S]
start = time.monotonic()
if self.method == "aug_recip":
self._setup_overlap(self.site_cat, True)
elif self.method == "aug_real":
self._setup_overlap(self.site_cat, False)
else:
raise PAWpyError("method must be aug type for setup_overlap call")
end = time.monotonic()
Timer.overlap_time(end - start)
print(
'-------------\nran overlap_setup in %f seconds\n---------------' %
(end - start))
def _single_band_projection_aug_real(self, band_num, flip_spin=False):
"""
All electron projection of the band_num band of self
onto all the bands of basis. High frequency components
are filtered out from the partial waves, which are then
projected onto the pseudo wavefunctions in real space.
"""
res = self.wf.pseudoprojection(band_num, self.basis, flip_spin)
start = time.monotonic()
self._add_augmentation_terms(res, band_num, flip_spin)
end = time.monotonic()
Timer.augmentation_time(end - start)
#print('---------\nran compensation_terms in %f seconds\n-----------' % (end-start))
return res