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`.
.. 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 to call 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.
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
and the one used by the SCF program.
.. doxygengroup:: ReferenceObjects :members: :content-only:
ADC guess setup
.. doxygengroup:: AdcGuess :members: :content-only:
.. doxygengroup:: Properties :members: :content-only:
The generalised :cpp:class:`libadcc::Tensor` interface used by adcc and libadcc to perform tensor operations.
.. doxygengroup:: Tensor :members: :content-only:
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: