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. Please note that this is a mirror of https://gitlab.com/ElectronicStructureLibrary/omm-bundle.

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

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).

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