def setylm(self):
'''
Calculate the real spherical harmonics for a set of G-grid points up to
LMAX.
'''
lmax = np.max([p.proj_l.max() for p in self.pawpp])
self.ylm = []
for l in range(lmax + 1):
self.ylm.append(sph_r(self.Gk, l))
def calc_rproj(self):
'''
Nonlocal projector for each elements
'''
self.rproj_atoms = []
for iatom in range(self.natoms):
ntype = self.element_idx[iatom]
pp = self.pawpp[ntype]
# number of grid points in the sphere
irmax = self.ion_grid_distance[iatom].shape[0]
tmp = np.zeros((pp.lmmax, irmax))
rproj_ylm = [
sph_r(self.ion_grid_direction[iatom], l).T
for l in range(pp.proj_l.max() + 1)
]
# np.savetxt('pj.{}'.format(pp.symbol), np.c_[pp.proj_rgrid, pp.rprojs.T])
# xxx = np.zeros((pp.lmmax + 1, irmax))
# xxx[0] = self.ion_grid_distance[iatom]
# ii = 1
iL = 0
for l, spl_r in zip(pp.proj_l, pp.spl_rproj):
TLP1 = 2 * l + 1
rproj_radial = spl_r(self.ion_grid_distance[iatom])
tmp[iL:iL + TLP1, :] = rproj_radial * rproj_ylm[l]
iL += TLP1
# xxx[ii] = rproj_radial
# ii += 1
# np.savetxt('pj.csp.{}{}'.format(pp.symbol, iatom), xxx.T)
# For reciprocal space projectors, the factor is sqrt(1 / Omega)
tmp *= np.sqrt(self.atoms.get_volume())
self.rproj_atoms.append(tmp)