| github_url: | https://github.com/adc-connect/adcc/blob/master/docs/reference.rst |
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adcc reference
Note
Work in progress. Many function do not yet follow the numpy standard in their documentation!
This page contains a structured overview of the python API of adcc. See also the :ref:`genindex`. 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