Qiskit Aqua Chemistry requires a computational chemistry program or library to be available in order that it can be used for electronic structure computation. For example the computation of one and two electron integrals for the molecule in the experiment.
This folder contains drivers which have been already written to interface to a number of such programs/libraries. More information for each driver about the program/library it interfaces with and installation instructions may be found in each driver folder.
At least one chemistry program/library needs to be installed.
- Gaussian: A commercial chemistry program
- PyQuante: An open-source Python library, with a pure Python version usable cross-platform
- PySCF: An open-source Python library
- PSI4: An open-source chemistry program built on Python
However it is possible to run some chemistry experiments if you have a Qiskit Aqua Chemistry HDF5 file that has been previously created when using one of the above drivers. The HDF5 driver takes such an input.
- HDF5: Driver for Qiskit Aqua Chemistry hdf5 files
The drivers here were designed to be pluggable and discoverable. Thus a new driver can be created and simply added and will be found for use within Qiskit Aqua Chemistry. If you are writing a new driver to your favorite chemistry program/library then the driver should derive from BaseDriver class.
A configuration.json file is also needed that names the driver and specifies its main class that has been derived from BaseDriver.
The core of the driver should use the chemistry program/library and populate a QMolecule instance with the electronic structure data.
Consulting the existing drivers may be helpful in accomplishing the above.