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()
