def __init__(self, calculator):
self.calculator = calculator
State.__init__(self, calculator.gd)
self.pw = PlaneWave(self.gd)
# get effective potential
hamiltonian = self.calculator.hamiltonian
if 1:
self.vt_G = hamiltonian.vt_sG[0] # XXX treat spin
else:
self.vt_G = np.where(hamiltonian.vt_sG[0] > 0, 0.0,
hamiltonian.vt_sG[0])
self.intvt = self.gd.integrate(self.vt_G)
print('# int(vt_G)=', self.intvt, np.sometrue(self.vt_G > 0))
self.solve()
def __init__(self, calculator):
self.calculator = calculator
State.__init__(self, calculator.gd)
self.pw = PlaneWave(self.gd)
# get effective potential
hamiltonian = self.calculator.hamiltonian
if 1:
self.vt_G = hamiltonian.vt_sG[0] # XXX treat spin
else:
self.vt_G = np.where(hamiltonian.vt_sG[0] > 0,
0.0, hamiltonian.vt_sG[0])
self.intvt = self.gd.integrate(self.vt_G)
print "# int(vt_G)=", self.intvt, np.sometrue(self.vt_G > 0)
self.solve()
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