CAS-AC0 module for PySCF

This is a PySCF extension implementing CAS-AC0, using refactored portions of GAMMCOR. GAMMCOR and the ACn theory have been developed by the Pernal group at Łódź University of Technology

Getting started

pyscf-ac0 is available on pypi for Python 3.10, 3.11, and 3.12 on Linux and MacOS. Install with:

pip install pyscf-ac0

A command line executable rdm_ac0 is provided for interfacing with the inquanto-pyscf extension to compute the AC0 correlation energy. Use this executable with:

rdm_ac0 file.h5

where file.h5 is a data file produced by inquanto-pyscf.

Installing from source

pyscf-ac0 uses the scikit-build-core build system. This requires a C and Fortran compiler. Try installing from source with:

pip install .

If this runs into issues, you may need to be more deliberate with compilers. Specify C and Fortran compilers with:

pip install -v . -Ccmake.args="-DCMAKE_C_COMPILER=/my/C/compiler; -DCMAKE_Fortran_COMPILER=/my/fortran/compiler"

On linux, we test with gcc-10 for C and Fortran. And on MacOS, we test with AppleClang 15 for C, and gcc-11 for Fortran.

Development

Install packages for development with

pip install -r tests/test-requirements.txt

This repository comes with two simple tests. Once installed from source, run tests from the project root with

pytest