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

API reference

Note

Work in progress. Many functions 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`.

adcc module

.. automodapi:: adcc
   :no-inheritance-diagram:
   :no-heading:

libadcc: Python bindings

The libadcc Python module contains python bindings of :ref:`libadcc-layer`. They are generated directly from the C++ source code using pybind11 and the sources contained in the extension subfolder of the adcc GitHub repository.

It is not recommended calling these functions directly, but instead resort to the higher-level functionality from the :ref:`adccmodule`.

.. automodapi:: libadcc
   :no-inheritance-diagram:
   :no-heading:

libadcc: C++ library

A reference of the C++ part of libadcc and its classes and functions can be found in the following. The functions and classes discussed here are exposed to Python as the :ref:`libadcc` python module.

Reference state

This category lists the libadcc functionality, which imports the data from the :cpp:class:`libadcc::HartreeFockSolution_i` interface into the :cpp:class:`libadcc::ReferenceState` for internal use by the library. See :ref:`hostprograms` for details how to connect host programs to adcc. Important classes in the process are :cpp:class:`libadcc::MoSpaces`, which collects information about the occupied and virtual orbital spaces, and :cpp:class:`libadcc::MoIndexTranslation`, which maps orbitals indices between the ordering used by libadcc and the one used by the SCF program.

.. doxygengroup:: ReferenceObjects
   :members:
   :content-only:

ADC guess setup

.. doxygengroup:: AdcGuess
   :members:
   :content-only:

One-particle operators

.. doxygengroup:: Properties
   :members:
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Tensor interface

The generalised :cpp:class:`libadcc::Tensor` interface used by adcc and libadcc to perform tensor operations.

.. doxygengroup:: Tensor
   :members:
   :content-only:

Utilities

Some random things to set up shop.

.. doxygengroup:: Utilities
   :members:
   :content-only:

Tensor implementation using libtensor

This section describes the implementation of the Tensor functionality of :cpp:class:`libadcc::Tensor` using the libtensor tensor library.

.. doxygengroup:: TensorLibtensor
   :members:
   :content-only: