def Dyson_orbital(self, I):
"""Return the Dyson orbital corresponding to excition I."""
if not hasattr(self, "g"):
self._calculate()
if not hasattr(self, "morbitals"):
nbands = self.c_m.get_number_of_bands()
spin = self.c_m.get_number_of_spins() == 2
morbitals_ig = []
for i in self.gs_m:
k = int(i >= nbands) * spin
i -= nbands * int(i >= nbands)
morbitals_ig.append(self.c_m.wfs.kpt_u[k].psit_nG[i])
self.morbitals_ig = np.array(morbitals_ig)
dyson = State(self.gd)
gridnn = self.gd.zeros()
for i, g in enumerate(self.g_Ii[I]):
gridnn += g * self.morbitals_ig[i]
dyson.set_grid(gridnn)
dyson.set_energy(-self.be[I])
return dyson
def Dyson_orbital(self, I):
"""Return the Dyson orbital corresponding to excition I."""
if not hasattr(self, 'g'):
self._calculate()
if not hasattr(self, 'morbitals'):
nbands = self.c_m.get_number_of_bands()
spin = self.c_m.get_number_of_spins() == 2
morbitals_ig = []
for i in self.gs_m:
k = int(i >= nbands) * spin
i -= nbands * int(i >= nbands)
morbitals_ig.append(self.c_m.wfs.kpt_u[k].psit_nG[i])
self.morbitals_ig = np.array(morbitals_ig)
dyson = State(self.gd)
gridnn = self.gd.zeros()
for i, g in enumerate(self.g_Ii[I]):
gridnn += g * self.morbitals_ig[i]
dyson.set_grid(gridnn)
dyson.set_energy(-self.be[I])
return dyson
