Gabrielgerez/response

linear response in VAMPyR

SCF solver implementation using the VAMPyR library for MultiWavelets computations

This is a Python implementation for a SCF solver afor zeroth and first order perturbed orbitals using the VAMPyR package. This implementation serves as a playground for a future linear response implementation in MultiWavelets in the MRChem software.

How to run the code

Dependancies

Required python packages are listed in the SCFsolv.yml file. These can be imported into a Conda environment by running the following command:

conda env create -n scfsolv --file scfsolv.yml

Run the code

The code itself in concentrated in the scfsolv.py file and can be called as a class. An exemple of use is provided in the main.py file.