github_url: | https://github.com/adc-connect/adcc/blob/master/docs/hostprograms.rst |
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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__
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:
Examples in the adcc source code for these interface are located in the adcc/backend folder. For example pyscf.py or psi4.py.
Note
TODO Explain the OperatorIntegralProvider and its mechanism.
C++ interface
For directly passing data to libadcc on the C++ level, the following interface needs to be implemented:
.. doxygenclass:: libadcc::HartreeFockSolution_i :members: