Overview

An open-source library that supports exascale implementations of Green’s-function-based methodologies. Its layered design separates higher-level functionalities (distinguishing between code-independent and code-family-specific parts) from architecture-dependent numerical routines, common to all code families.

Currently, our library supports the following electronic structure methods:

• conventional and low-scaling RPA
• low-scaling \(GW\)
• Laplace-transformed direct MP2

Components

• Analytic Continuation
• LAPW component
• PAW component
• Plane-wave component
• LAPW component
• Numerical-orbital component
• Time-Frequency component
• Common component
• q=0 Coulomb component

Technical Details

GreenX is written in Fortran 2008. The functionality needed for testing and error handling is written in C and Python. In the following we provide a few more details for current and future developers of GreenX.

• Structure of the library
• Coding conventions and regression testing