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
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
.
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.
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