Electronic structure E-CAM modules I

In this report for Deliverable 2.1 of E-CAM, 9 software modules in electronic structure, which are related to an Extended Software Development Workshop (ESDW) held by E-CAM in Zaragoza in June 2016, are presented.

These modules are libraries intended to be leveraged during the development process of new applications that span most of the electronic structure community, but the main focus are codes that implement Density Functional Theory, which can be used to determine a wide range of properties of atoms, molecules, and materials.

9 modules are respectively named: LibOMM, MatrixSwitch, Libpspio, Libescdf, Poke, SQARE radial grid  & function, SQARE ODE solvers, SQARE states and FDF. These include codes for solvers of localised orbitals, for computing on a grid  and their documentation. In addition to the solvers, data format modules, a pseudopotential data file I/O operation module and intermediary interface layer module are also present in this document.

A short description is written for each module as well as the codes where they have been implemented, followed by a link to the respective Merge-Request on the GitLab service of E-CAM. These merge requests contain detailed information about the code development, testing and documentation of the modules.