Installation

In order to run polaritonic_adcc, you first need to install the dependencies required, which consist of adcc and an SCF provider.

Installing adcc

How to install adcc in general can be found here .

Installing an SCF provider

Many SCF providers are already supported, for instance VeloxChem, psi4 and pyscf. However, since you want to conduct a polaritonic electronic structure calculation, you probably also want to use a polaritonic SCF provider. More on this can be found in the Theory section, but just as a short answer you should know, that polaritonic_adcc supports usage of both standard (non-polaritonic) and polaritonic SCF providers, which do not yield the same result.

Installing a standard SCF provider

How to install the standard SCF providers can be found here , and on the corresponding homepages of the program packages.

Installing a polaritonic SCF provider

For polaritonic SCF providers one out of two things can occur.

An extension to one of the supported SCF providers yields the same object a standard calculation would yield. In this case the polaritonic SCF result can be parsed from polaritonic_adcc out of the box.
An extension to one of the supported SCF providers yields a different object than the standard calculation, or the SCF provider is not supported in the first place. In this case a new functionality needs to be integrated into adcc and/or polaritonic_adcc.

Besides polaritonic SCF providers falling under the first category, the hilbert package is currently supported, which is based on the psi4 program package.

Testing

The implemented test routines are based on pytest and can be executed as follows

pytest  # if you don't want to run the full test routine, use the -k flag

Attention

Note, that the current test routine requires psi4 as a dependency.