oqp.export.cubegen
==================

.. py:module:: oqp.export.cubegen

.. autoapi-nested-parse::

   .. code-block:: text

      Gaussian .cube export for MRSF orbitals and excited-state densities.

      Uses the self-contained GTO evaluator (``oqp.analysis.gto_grid``).  Density
      cubes store rho(r) = sum_uv D_uv chi_u(r) chi_v(r); orbital cubes store the
      amplitude phi(r).  Grid integrals are validated against analytic traces:
      state density -> N, transition density -> 0, attachment/detachment ->
      n_promoted, |orbital|^2 -> 1.



Classes
-------

.. autoapisummary::

   oqp.export.cubegen.CubeExporter


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

.. py:class:: CubeExporter(states, ao=None, padding=5.0, spacing=0.15)

   .. py:attribute:: st


   .. py:attribute:: ao


   .. py:attribute:: Z


   .. py:attribute:: coords


   .. py:attribute:: dV
      :value: 0.003375



   .. py:method:: integrate_density(D_ao, spacing=None, padding=5.0)


   .. py:method:: integrate_orbital_sq(c_ao, spacing=None, padding=5.0)


   .. py:method:: mo_cube(path, mo_index, spin='alpha')


   .. py:method:: state_density_cube(path, n)


   .. py:method:: transition_density_cube(path, i, j)


   .. py:method:: attachment_detachment_cubes(path_attach, path_detach, ad)


   .. py:method:: nto_cube(path, c_ao, label)