Python module for quantum chemistry
Role in this project:
Back-end Developer Contributions:6 commits, 9 PRs, 2 pushes in 1 year 1 month
Contributions summary:Chong optimized and cleaned up code related to the `ipccsd_diag` function, which is part of an equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) calculation. They introduced performance improvements, likely involving efficient index manipulation and refactoring the original loops. Furthermore, the user added and modified code related to the `eaccsd_matvec` function and the `foo fvv fov` terms, indicating involvement in equation-of-motion calculations for electron attachment (EA-CCSD). This suggests contributions to improving the performance and accuracy of the PySCF library's computational chemistry capabilities.
python-modulesquantum-chemistry
Contributions:13 commits, 19 pushes, 1 branch in 8 months