PyXray

A library of ab-initio X-ray spectrum simulation using correction vector restricted active space approach

Installation

• Prerequisites

  • PySCF: 2.0 or higher.
  • Block2: p0.5.2rc7 or higher. (complex mode and general-spin mode are necessary. cmake can be used to compile C++ part of Block2 code. please see Block2 manual for more details.)

    mkdir build
    cd build
    cmake .. -DUSE_MKL=ON -DBUILD_LIB=ON -DLARGE_BOND=ON -DMPI=ON -DUSE_COMPLEX=ON -DUSE_SG=ON
    make -j 10
    

• Add PyXray top-level directory to your PYTHONPATH e.g. if pyxray_preview is installed in /opt, your PYTHONPATH should be

  export PYTHONPATH=/opt/pyxray_preview:$PYTHONPATH
  

Reference

https://arxiv.org/abs/2305.08184