def _prepare_Patom(self):
for iatom in self.ind_mag_atoms:
if self.tbmodel.is_siesta:
self.Pdict[iatom] = pauli_block_sigma_norm_wrongy(
self.get_H_atom(iatom))
else:
self.Pdict[iatom] = pauli_block_sigma_norm(
self.get_H_atom(iatom))
def _prepare_Patom(self):
for iatom in self.ind_mag_atoms:
self.Pdict[iatom] = pauli_block_sigma_norm(self.get_H_atom(iatom))
def get_dP_iatom(self, iatom):
orbs = self.iorb(iatom)
return pauli_block_sigma_norm(self.dHdxR0[np.ix_(orbs, orbs)])