IMLCV.tools.soap_kernel
=======================

.. py:module:: IMLCV.tools.soap_kernel


Attributes
----------

.. autoapisummary::

   IMLCV.tools.soap_kernel.P
   IMLCV.tools.soap_kernel.T1
   IMLCV.tools.soap_kernel.T2


Functions
---------

.. autoapisummary::

   IMLCV.tools.soap_kernel.legendre
   IMLCV.tools.soap_kernel.p_i
   IMLCV.tools.soap_kernel.legendre_l
   IMLCV.tools.soap_kernel.p_innl_soap
   IMLCV.tools.soap_kernel.p_inl_sb


Module Contents
---------------

.. py:data:: P

.. py:data:: T1

.. py:data:: T2

.. py:function:: legendre(x, n)

.. py:function:: 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)

.. py:function:: legendre_l(l: int, pj: jax.Array, pk: jax.Array)

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

.. py:function:: p_inl_sb(l_max: int, n_max: int, r_cut: float, bessel_fun='jax')