NanoDCAL+/RESCU+

RESCU+ is a suite of tools for electronic structure calculations. NanoDCAL+ is a suite of tools for non-equilibrium quantum transport. The software is mostly written in Fortran, parallelized with OpenMP and MPI, and links various mathematical libraries like BLAS and ScaLAPACK. RESCUPy is a Python user interface for RESCU+ and NanoDCAL+. It includes modules to describes atomic structures and modules to perform calculations (e.g. total energy, EOS, dielectric constant).

• Installation provides instructions on how to build NanoDCAL+/RESCU+ and their dependencies.

• Activation provides instructions on how to obtain your license.

• Getting Started walks you through a very simple calculation example for RESCU+.

• API Reference provides detailed documentation for RESCUPy classes.

• Tutorials contains how-to’s and tutorials for all calculation types and more.

• Contact will tell you how to reach us.