Beispiel #1
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 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))
Beispiel #2
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 def _prepare_Patom(self):
     for iatom in self.ind_mag_atoms:
         self.Pdict[iatom] = pauli_block_sigma_norm(self.get_H_atom(iatom))
Beispiel #3
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 def get_dP_iatom(self, iatom):
     orbs = self.iorb(iatom)
     return pauli_block_sigma_norm(self.dHdxR0[np.ix_(orbs, orbs)])