def set_grid_descriptor(self, gd):
GGA.set_grid_descriptor(self, gd)
self.dedmu_g = gd.zeros()
self.dedbeta_g = gd.zeros()
# Create gaussian LFC
l_lim = 1.0e-30
rcut = 12
points = 200
r_i = np.linspace(0, rcut, points + 1)
rcgauss = 1.2
g_g = (2 / rcgauss**3 / np.pi *
np.exp(-((r_i / rcgauss)**2)**self.alpha))
# Values too close to zero can cause numerical problems especially with
# forces (some parts of the mu and beta field can become negative)
g_g[np.where(g_g < l_lim)] = l_lim
spline = Spline(l=0, rmax=rcut, f_g=g_g)
spline_j = [[spline]] * len(self.atoms)
self.Pa = LFC(gd, spline_j)
def set_grid_descriptor(self, gd):
GGA.set_grid_descriptor(self, gd)
def set_grid_descriptor(self, gd):
GGA.set_grid_descriptor(self, gd)
def set_grid_descriptor(self, gd):
GGA.set_grid_descriptor(self, gd)
RealSpaceVDWFunctional.set_grid_descriptor(self, gd)
def set_grid_descriptor(self, gd):
GGA.set_grid_descriptor(self, gd)
FFTVDWFunctional.set_grid_descriptor(self, gd)
def set_grid_descriptor(self, gd):
GGA.set_grid_descriptor(self, gd)
RealSpaceVDWFunctional.set_grid_descriptor(self, gd)
def set_grid_descriptor(self, gd):
GGA.set_grid_descriptor(self, gd)
FFTVDWFunctional.set_grid_descriptor(self, gd)
