IMLCV.tools.soap_kernel

Attributes

P
T1
T2

Functions

legendre(x, n)
p_i(sp, nl, f_single, f_double, r_cut[, ...])
legendre_l(l, pj, pk)
p_innl_soap(l_max, n_max, r_cut, sigma_a, r_delta[, ...])
p_inl_sb(l_max, n_max, r_cut[, bessel_fun])

Module Contents

IMLCV.tools.soap_kernel.P

IMLCV.tools.soap_kernel.T1

IMLCV.tools.soap_kernel.T2

IMLCV.tools.soap_kernel.legendre(x, n)

IMLCV.tools.soap_kernel.p_i(sp: IMLCV.base.CV.SystemParams, nl: IMLCV.base.CV.NeighbourList, f_single: Callable[[jax.Array, jax.Array], T1], f_double: Callable[[jax.Array, jax.Array, T1, jax.Array, jax.Array, T1], jax.Array], r_cut: float, chunk_size_neigbourgs=None, chunk_size_atoms=None, chunk_size_batch=None, shmap=False, shmap_kwargs=ShmapKwargs.create(), merge_ZZ=True, reshape=True, mul_Z=True)

IMLCV.tools.soap_kernel.legendre_l(l: int, pj: jax.Array, pk: jax.Array)

IMLCV.tools.soap_kernel.p_innl_soap(l_max: int, n_max: int, r_cut: float, sigma_a: float, r_delta: float, num=100, basis='gto', reduce=True)

IMLCV.tools.soap_kernel.p_inl_sb(l_max: int, n_max: int, r_cut: float, bessel_fun='jax')