pCI documentation

pCI is a high-precision relativistic atomic structure software package written in Fortran and designed for use on modern HPC systems. The calculations are based on the configuration interaction method, and extendable to utilize second-order perturbation theory or the all-order method to attain even higher accuracy.

pCI is developed and maintained at the University of Delaware. All of its development is done in the GitHub repository under the development branch.

We welcome all contributions to the pCI software package, including bug fixes, feature enhancements, and documentation improvements. In order to contribute, open an issue or a pull request on GitHub.

To learn how to use pCI, there are walk-through guides and smaller examples that demonstrate how to use different parts of the pCI software package.

Using pCI

• Installation
• Working at UD

pCI Technical Details

• Theory
• Overview of the pCI software package
• All-order/MBPT code package
• Upscaling basis sets
• Supplementary programs
• pci-py scripts
• Isotope shift calculations
• How to include QED corrections
• Portal codes
• Changing the radial grid

Examples

• Generating portal data for Sr
• Atomic properties of neutral Sr
• Ac and Sr
• Fe XVII and Ni XIX

About

• About Us
• Publications

pCI Resources

pCI development is hosted at GitHub:

• https://github.com/ud-pci/pCI