oqp.analysis.gto_grid
=====================

.. py:module:: oqp.analysis.gto_grid

.. autoapi-nested-parse::

   .. code-block:: text

      Self-contained Cartesian-GTO evaluator for OQP basis sets.

      Builds AO values on arbitrary points from the basis exposed by
      ``mol.data.get_basis()``, using OQP's normalization/ordering convention
      (verified by reproducing OQP's overlap matrix ``OQP::SM`` to ~1e-6 with an
      analytic McMurchie-Davidson overlap, and on a grid to <=1e-3).

      Convention (from the OQP molden writer):
        * shells store OQP-internal contraction coefficients; the molden/standard
          normalized-primitive coefficient is ``d = coef * NORMS[L] * (2a)^-(L/2+3/4)``.
        * Cartesian component order: L=0 [s]; L=1 [x,y,z]; L=2 [xx,yy,zz,xy,xz,yz];
          L=3 [xxx,yyy,zzz,xyy,xxy,xxz,xzz,yzz,yyz,xyz].



Classes
-------

.. autoapisummary::

   oqp.analysis.gto_grid.AOBasis


Functions
---------

.. autoapisummary::

   oqp.analysis.gto_grid.make_box_grid


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

.. py:class:: AOBasis(mol)

   .. py:attribute:: coords


   .. py:attribute:: nbf


   .. py:attribute:: shells
      :value: []



   .. py:attribute:: ao_index
      :value: []



   .. py:attribute:: ao_atom
      :value: []



   .. py:method:: eval_orbitals(mo_coeff_ao, points)

      .. code-block:: text

         Evaluate orbitals (columns of ``mo_coeff_ao``, AO basis) on points.



   .. py:method:: eval_ao(points)

      .. code-block:: text

         Evaluate all AOs on ``points`` (npts, 3) in Bohr -> (npts, nbf).



   .. py:method:: overlap_analytic()

      .. code-block:: text

         Analytic AO overlap matrix in OQP ordering/normalization.



.. py:function:: make_box_grid(coords, padding=5.0, spacing=0.15)

   .. code-block:: text

      Regular Cartesian grid around ``coords`` (Bohr). Returns
      (origin, (nx,ny,nz), (dx,dy,dz), points[N,3]) in Bohr.