https://github.com/adc-connect/adcc
Tip revision: 734084b328a0e04475114ef27bdc9559d87f7535 authored by Maximilian Scheurer on 03 March 2020, 22:08:31 UTC
Bump version: 0.14.0 → 0.14.1
Bump version: 0.14.0 → 0.14.1
Tip revision: 734084b
hostprograms.rst
:github_url: https://github.com/adc-connect/adcc/blob/master/docs/hostprograms.rst
.. _hostprograms:
Connecting host programs to adcc
================================
Documentation for host programs and how to talk to adcc
Python dictionary or HDF5 file
------------------------------
.. autoclass:: adcc.DataHfProvider
:members: __init__
.. note::
TODO Have some examples
Host-program specific interface
-------------------------------
For implementing a host-program specific interface
to adcc, taking advantage of all features of the host program,
a derived class of the :class:`adcc.HartreeFockProvider` has to be implemented.
The interface for this is:
.. autoclass:: adcc.HartreeFockProvider
:members:
.. note::
TODO Explain the OperatorIntegralProvider and its mechanism.
.. note::
TODO Point at examples in adcc source code
C++ interface
-------------
For directly passing data to *adccore* on the C++ level,
the following interface needs to be implemented:
.. doxygenclass:: adcc::HartreeFockSolution_i
:members: