https://github.com/Warlocat/x2camf

SOC integrals generator with atomic mean field approximation
https://github.com/Warlocat/x2camf

Last synced: 3 months ago
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SOC integrals generator with atomic mean field approximation

• Host: GitHub
• URL: https://github.com/Warlocat/x2camf
• Owner: Warlocat
• Created: 2020-06-22T13:43:22.000Z (over 4 years ago)
• Default Branch: master
• Last Pushed: 2024-07-29T21:11:27.000Z (4 months ago)
• Last Synced: 2024-07-30T03:12:00.563Z (4 months ago)
• Language: C++
• Size: 3.32 MB
• Stars: 8
• Watchers: 1
• Forks: 4
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# X2CAMF

An efficient implementation of atomic relativistic four-component Hartree-Fock calculation

with spherical symmetry and two-electron Coulomb and Breit interaction. The X2CAMF program 

can generate spin-orbit integrals within the exact two-component theory with atomic-mean-field 

integral (the X2CAMF scheme, which has the same name as the program).

The X2CAMF program is a free open-source software.

For a detailed description of X2CAMF scheme and the implementation of spherical symmetry, 

please see https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c02181.

The X2CAMF program has been embarrassingly interfaced with CFOUR and PySCF. 

The interface to PySCF makes use of pybind.

To install the program, you must have Eigen3 C++ and CMake version >= 3.9. One can modify 

the cmake list to adjust what to install.

    git submodule update --init --recursive  (to enable git submodule pybind)

    mkdir build

    cd build

    cmake ..

    make

Known problems:

    The default stack size is not enough for larger systems. Use "ulimit -s unlimited" to solve this.