def allocate(self):
NeedsGD.allocate(self)
self.eps_gradeps = []
eps_g = self.gd.empty()
eps_g.fill(1.0)
self.eps_gradeps.append(eps_g)
self.eps_gradeps.extend([gd.zeros() for gd in (self.gd, ) * 3])
self.del_eps_del_g_g = self.gd.empty()
def allocate(self):
NeedsGD.allocate(self)
self.g_g = self.gd.empty()
self.grad_g_vg = self.gd.empty(3)
if self.depends_on_el_density:
self.del_g_del_n_g = self.gd.empty()
if self.surface_calculator is not None:
self.surface_calculator.allocate()
if self.volume_calculator is not None:
self.volume_calculator.allocate()
def allocate(self):
NeedsGD.allocate(self)
self.delta_E_delta_g_g = self.gd.empty()
if self.depends_on_el_density:
self.delta_E_delta_n_g = self.gd.empty()
def allocate(self):
NeedsGD.allocate(self)
self.delta_V_delta_g_g = self.gd.empty()
def allocate(self):
NeedsGD.allocate(self)
self.rho_g = self.gd.empty()
if self.depends_on_el_density:
self.del_rho_del_n_g = self.gd.empty()
self.grad_rho_vg = self.gd.empty(3)