def __init__(self, gd, spline_j, spos_c, index=None):
rcut = max([spline.get_cutoff() for spline in spline_j])
corner_c = np.ceil(spos_c * gd.N_c - rcut / gd.h_c).astype(int)
size_c = np.ceil(spos_c * gd.N_c + rcut / gd.h_c).astype(int) - corner_c
smallgd = GridDescriptor(N_c=size_c + 1, cell_cv=gd.h_c * (size_c + 1), pbc_c=False, comm=mpi.serial_comm)
lfc = LFC(smallgd, [spline_j])
lfc.set_positions((spos_c[np.newaxis, :] * gd.N_c - corner_c + 1) / smallgd.N_c)
ni = lfc.Mmax
f_iG = smallgd.zeros(ni)
lfc.add(f_iG, {0: np.eye(ni)})
LocalizedFunctions.__init__(self, gd, f_iG, corner_c, index=index)
def __init__(self, gd, spline_j, spos_c, index=None):
rcut = max([spline.get_cutoff() for spline in spline_j])
corner_c = np.ceil(spos_c * gd.N_c - rcut / gd.h_c).astype(int)
size_c = np.ceil(spos_c * gd.N_c + rcut / gd.h_c).astype(int) - corner_c
smallgd = GridDescriptor(N_c=size_c + 1,
cell_cv=gd.h_c * (size_c + 1),
pbc_c=False,
comm=mpi.serial_comm)
lfc = LFC(smallgd, [spline_j])
lfc.set_positions((spos_c[np.newaxis, :] * gd.N_c - corner_c + 1) /
smallgd.N_c)
ni = lfc.Mmax
f_iG = smallgd.zeros(ni)
lfc.add(f_iG, {0: np.eye(ni)})
LocalizedFunctions.__init__(self, gd, f_iG, corner_c,
index=index)
