scottyuecao / multiplety

Multiplet calculation of XAS and RIXS spectra

multiplety

Multiplet calculation of XAS and RIXS spectra using the Cowan's and Racer codes. These codes are not distributed here but are essential, please contact me for more information.

Installation Instructions

1. Create a python environment to work in (optional).

   Download and install anaconda.

   Create a conda environment:

   conda create --name <name_of_enviroment>
   

   where <name_of_enviroment> is what you want to call the environment. N.B. python 3 is required, which should be the default, but can be explicitly requested by appending python=3 to the conda create command above.

   Activate the environment:

   source activate <name_of_enviroment>
   

2. Install gfortran.

   Download and install gfortran.

3. Install package.

   Download and extract multiplety package.

   Edit the atomic_calculation.py module to correct the folder for Cowan's and Racer codes. This module is located at multiplety-master/multiplety. The global parameter install_folder in line 50 needs to contain the correct folder for these atomic codes.

   Change directory and install pyrixs:

   cd multiplety-master
   python setup.py install
   conda install pandas
   

4. Launch analysis session.

   Open jupyter:

   jupyter notebook
   

   Navigate to notebooks and click example_xas, example_rixs or example_rixs_dichroism.