oqp.utils.matrix
================

.. py:module:: oqp.utils.matrix

.. autoapi-nested-parse::

   .. code-block:: text

      Matrix manipulation utilities



Classes
-------

.. autoapisummary::

   oqp.utils.matrix.DispersionModel


Functions
---------

.. autoapisummary::

   oqp.utils.matrix.unpack_symmetric
   oqp.utils.matrix.pack_matrix
   oqp.utils.matrix.orb_to_dens
   oqp.utils.matrix.DampingParam


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

.. py:function:: unpack_symmetric(matrix_packed, matrix_dim=None)

   .. code-block:: text

      Convert symmetric packed matrix to full square format


.. py:function:: pack_matrix(matrix)

   .. code-block:: text

      Saving the lower triangular part of the matrix in a packed format,
      which corresponds to the upper triangular part in Fortran notation.


.. py:function:: orb_to_dens(v, x)

   .. code-block:: text

      Compute density matrix from a set of orbitals and respective occupation numbers.
      Compute the transformation: D = V * diag(X) * V^T
      :param V  - matrix of orbitals:
      :param X  - vector of occupation numbers:

      :returns: D  - density matrix


.. py:class:: DispersionModel(atoms, coordinates)

   .. py:attribute:: natom


   .. py:method:: get_dispersion(model, grad)


.. py:function:: DampingParam(method=None)