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github_url:https://github.com/adc-connect/adcc/blob/master/docs/topics.rst

Overview of adcc

Note

Work in progress. Should be expanded.

Note

For each logical section of adcc, some nice overview should be given in a separate pagce.

For documentation how to connect host programs to adcc, see :ref:`hostprograms`.

The adcc.adcN family of methods

.. autofunction:: adcc.run_adc

.. py:function:: adcc.adc0(data_or_matrix, **kwargs)

    Run an ADC(0) calculation. For more details see :py:func:`adcc.run_adc`.

.. py:function:: adcc.adc1(data_or_matrix, **kwargs)

    Run an ADC(1) calculation. For more details see :py:func:`adcc.run_adc`.

.. py:function:: adcc.adc2(data_or_matrix, **kwargs)

    Run an ADC(2) calculation. For more details see :py:func:`adcc.run_adc`.

.. py:function:: adcc.adc2x(data_or_matrix, **kwargs)

    Run an ADC(2)-x calculation. For more details see :py:func:`adcc.run_adc`.

.. py:function:: adcc.adc3(data_or_matrix, **kwargs)

    Run an ADC(3) calculation. For more details see :py:func:`adcc.run_adc`.

.. py:function:: adcc.cvs_adc0(data_or_matrix, **kwargs)

    Run an CVS-ADC(0) calculation. For more details see :py:func:`adcc.run_adc`.

.. py:function:: adcc.cvs_adc1(data_or_matrix, **kwargs)

    Run an CVS-ADC(1) calculation. For more details see :py:func:`adcc.run_adc`.

.. py:function:: adcc.cvs_adc2(data_or_matrix, **kwargs)

    Run an CVS-ADC(2) calculation. For more details see :py:func:`adcc.run_adc`.

.. py:function:: adcc.cvs_adc2x(data_or_matrix, **kwargs)

    Run an CVS-ADC(2)-x calculation. For more details see :py:func:`adcc.run_adc`.

.. py:function:: adcc.cvs_adc3(data_or_matrix, **kwargs)

    Run an CVS-ADC(3) calculation. For more details see :py:func:`adcc.run_adc`.

.. autoclass:: adcc.ExcitedStates
    :members:

Visualisation

.. automodule:: adcc.visualisation
    :members:
    :inherited-members:


Adc Middle layer

.. autoclass:: adcc.AdcMatrix
    :members:
    :inherited-members:
    :undoc-members:

.. autoclass:: adcc.AdcMethod
    :members:
    :undoc-members:

.. autoclass:: adcc.ReferenceState
    :members:
    :inherited-members:
    :undoc-members:

.. autoclass:: adcc.LazyMp
    :members:
    :inherited-members:
    :undoc-members:

.. automodule:: adcc.caching_policy
    :members:
    :inherited-members:
    :undoc-members:

Tensor and symmetry interface

.. autoclass:: adcc.Tensor
    :members:
    :inherited-members:
    :undoc-members:

.. autoclass:: adcc.Symmetry
    :members:
    :inherited-members:

.. autoclass:: adcc.AmplitudeVector
    :members:
    :inherited-members:

.. autofunction:: adcc.add
.. autofunction:: adcc.contract
.. autofunction:: adcc.copy
.. autofunction:: adcc.divide
.. autofunction:: adcc.dot
.. autofunction:: adcc.empty_like
.. autofunction:: adcc.linear_combination
.. autofunction:: adcc.multiply
.. autofunction:: adcc.nosym_like
.. autofunction:: adcc.ones_like
.. autofunction:: adcc.subtract
.. autofunction:: adcc.transpose
.. autofunction:: adcc.zeros_like

Solvers

.. automodule:: adcc.solver.conjugate_gradient
    :members:

.. automodule:: adcc.solver.davidson
    :members:

.. automodule:: adcc.solver.power_method
    :members:

Properties

.. autofunction:: adcc.modified_transition_moments.compute_modified_transition_moments


State analysis

TODO

Other stuff and utilities

.. autofunction:: adcc.banner
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