.. _installation: 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 :ref:`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. 1. 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. 2. 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. .. _tests: Testing ======= The implemented test routines are based on pytest and can be executed as follows .. code-block:: shell 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.