Solvers for quantum atomic radial equations

Solvers for quantum atomic radial equations

Poke, salade de poisson, is a solver for the Poisson equation designed for electronic structure codes. It is currently under early stages of development. (Logo image by Foodista: https://www.flickr.com/photos/foodista/15302773489)

The E-CAM Library is a collection of software, applications and tools relevant to the target research community of E-CAM.

Library implementing the orbital minimization method for solving the Kohn-Sham equation as a generalized eigenvalue problem

Library for the orbital minimization method (OMM) for solving the Kohn-Sham equation.

Wrap around the EasyBuild bootstrap script for systems without the module command

Potential Energy Surface Library

This repository is home to the modules that are generated by the Classical MD work package (including from ESDWs, post-docs and other sources).

Deliverable 2.1 to be submitted before 30/10/2016

This repository is home to the modules that are generated by the Classical MD work package (including from ESDWs, post-docs and other sources).

This repository is home to the modules that are generated by the Electronic Structure work package (including from ESDWs, post-docs and other sources).

This repository is home to the modules that are generated by the Electronic Structure work package (including from ESDWs, post-docs and other sources).

Fortran codes to manipulate molecular geometries

This repository is home to the modules that are generated by the Quantum Dynamics work package (including from ESDWs, post-docs and other sources).

This repository is home to the modules that are generated by the Classical MD work package (including from ESDWs, post-docs and other sources).

This repository is home to the modules that are generated by the Classical MD work package (including from ESDWs, post-docs and other sources).