Utility Structures and Functions
================================

``gen_grid_s``
********************
.. autofunction:: xcquinox.utils.gen_grid_s

``PBE_Fx``
********************
.. autofunction:: xcquinox.utils.PBE_Fx

``PBE_Fc``
********************
.. autofunction:: xcquinox.utils.PBE_Fc

``pw91_correlation_energy_density``
********************
.. autofunction:: xcquinox.utils.pw91_correlation_energy_density

``lda_x``
********************
.. autofunction:: xcquinox.utils.lda_x

``pw92c``
********************
.. autofunction:: xcquinox.utils.pw92c

``pw92c_unpolarized``
********************
.. autofunction:: xcquinox.utils.pw92c_unpolarized

``pad_array``
********************
.. autofunction:: xcquinox.utils.pad_array

``pad_array_list``
********************
.. autofunction:: xcquinox.utils.pad_array_list


``ase_atoms_to_mol``
********************
.. autofunction:: xcquinox.utils.ase_atoms_to_mol

``get_spin``
********************
.. autofunction:: xcquinox.utils.get_spin

``get_dm_moe``
********************
.. autofunction:: xcquinox.utils.get_dm_moe


``make_rdm1``
********************
.. autoclass:: xcquinox.utils.make_rdm1
    :special-members: __init__, __call__
    :members:
    :show-inheritance:

``get_rho``
********************
.. autoclass:: xcquinox.utils.get_rho
    :special-members: __init__, __call__
    :members:
    :show-inheritance:

``energy_tot``
********************
.. autoclass:: xcquinox.utils.energy_tot
    :special-members: __init__, __call__
    :members:
    :show-inheritance:

``get_fock``
********************
.. autoclass:: xcquinox.utils.get_fock
    :special-members: __init__, __call__
    :members:
    :show-inheritance:

``get_hcore``
********************
.. autoclass:: xcquinox.utils.get_hcore
    :special-members: __init__, __call__
    :members:
    :show-inheritance:

``get_veff``
********************
.. autoclass:: xcquinox.utils.get_veff
    :special-members: __init__, __call__
    :members:
    :show-inheritance:

``eig``
********************
.. autoclass:: xcquinox.utils.eig
    :special-members: __init__, __call__
    :members:
    :show-inheritance: