Molgrid
=======

Molecular quadrature grid for numerical integration.

Constructors
------------
Use predefined grid quality:

.. code-block:: python

   Molgrid(mol, rad_type=RadialQuad.MuraKnowles,
           quality=GridQuality.FineGrid,
           pruning=PruningScheme.Robust,
           batch_size=512)

Manual grid size specification:

.. code-block:: python

   Molgrid(mol, rad_type=RadialQuad.MuraKnowles,
           rad_size=70, ang_size=434,
           pruning=PruningScheme.Robust,
           batch_size=512)

Parameters
----------
* **mol** *(Molecule)* — molecular structure.
* **rad_type** *(RadialQuad)* — radial quadrature scheme.
* **quality** *(GridQuality)* — predefined quality level.
* **rad_size**, **ang_size** *(int)* — custom sizes.
* **pruning** *(PruningScheme)* — pruning strategy.
* **batch_size** *(int)* — batch size for grid processing.

Methods
-------
* ``natoms_uniq()`` — number of unique atomic grid types.

Examples
--------
.. code-block:: python

   # Standard ultrafine grid
   grid = gxc.Molgrid(mol, quality=gxc.GridQuality.UltraFineGrid)

   # Custom grid: 100 radial * 590 angular
   grid = gxc.Molgrid(mol, rad_size=100, ang_size=590)