def calculate_paw_correction(self, setup, D_sp, dEdD_sp=None,
addcoredensity=True, a=None):
assert not hasattr(self, 'D_sp')
self.D_sp = D_sp
self.n = 0
self.ae = True
self.c = setup.xc_correction
self.dEdD_sp = dEdD_sp
if self.c.tau_npg is None:
self.c.tau_npg, self.c.taut_npg = self.initialize_kinetic(self.c)
E = GGA.calculate_paw_correction(self, setup, D_sp, dEdD_sp,
addcoredensity, a)
del self.D_sp, self.n, self.ae, self.c, self.dEdD_sp
return E
def calculate_paw_correction(self,
setup,
D_sp,
dEdD_sp=None,
addcoredensity=True,
a=None):
assert not hasattr(self, 'D_sp')
self.D_sp = D_sp
self.n = 0
self.ae = True
self.c = setup.xc_correction
self.dEdD_sp = dEdD_sp
if self.c.tau_npg is None:
self.c.tau_npg, self.c.taut_npg = self.initialize_kinetic(self.c)
E = GGA.calculate_paw_correction(self, setup, D_sp, dEdD_sp,
addcoredensity, a)
del self.D_sp, self.n, self.ae, self.c, self.dEdD_sp
return E
def calculate_paw_correction(self, setup, D_sp, dEdD_sp=None,
addcoredensity=True, a=None):
self.current_atom = a
return GGA.calculate_paw_correction(self, setup, D_sp, dEdD_sp,
addcoredensity, a)
