oqp.molden.moldenwriter
=======================

.. py:module:: oqp.molden.moldenwriter

.. autoapi-nested-parse::

   .. code-block:: text

      Molden compatibility module
      writer class



Classes
-------

.. autoapisummary::

   oqp.molden.moldenwriter.MoldenWriter


Functions
---------

.. autoapisummary::

   oqp.molden.moldenwriter.write_frequency


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

.. py:class:: MoldenWriter(file)

   .. code-block:: text

      Class to write molecule information in Molden format

      Molecular orbitals sequence for various angular momentum:
      5D: D 0, D+1, D-1, D+2, D-2
      6D: xx, yy, zz, xy, xz, yz

      7F: F 0, F+1, F-1, F+2, F-2, F+3, F-3
      10F: xxx, yyy, zzz, xyy, xxy, xxz, xzz, yzz, yyz, xyz

      9G: G 0, G+1, G-1, G+2, G-2, G+3, G-3, G+4, G-4
      15G: xxxx yyyy zzzz xxxy xxxz yyyx yyyz zzzx zzzy,
           xxyy xxzz yyzz xxyz yyxz zzxy


   .. py:attribute:: ORDERS


   .. py:attribute:: SPH_ORDERS


   .. py:attribute:: SHELL_TYPES
      :value: 'spdfg'



   .. py:attribute:: NORMS


   .. py:attribute:: NBFS


   .. py:attribute:: SPH_NBFS


   .. py:method:: write_spherical_markers(basis)

      .. code-block:: text

         Emit Molden [5D]/[7F]/[9G] markers when the basis is spherical.



   .. py:attribute:: file


   .. py:method:: write_atoms(num_atoms, q_n, xyz, header=True, angstrom=False)

      .. code-block:: text

         Write atomic coordinates section



   .. py:method:: write_basis(num_atoms, basis, header=True)

      .. code-block:: text

         Write GTO basis set section



   .. py:method:: write_mo(basis, orbitals, energies, occupancies, spin, header=True)

      .. code-block:: text

         Write molecular orbitals section



.. py:function:: write_frequency(mol, freqs, modes)