ESL Demonstrator - A basic DFT Code

esl-demo demonstrates how to use Electronic Structure Library components to build and run a basic Density Functional Theory code.

The demonstrator implements both a plane-wave code and a atomic orbital code.

The ESL demonstrator documentation may be found here.

Minimum requirements

The following software elements are required to play with this project:

• A C compiler (e.g. gcc, icc, pgcc, xlc, ...)
• A Fortran compiler (e.g. gfortran, ifort, pgif90, xlf, ...)
• A recent Python interpreter (Python 2 >= 2.7.13 or Python 3 >= 3.5.1)
• GNU Make >= 2.80 (other versions may work but have not been tested)

To build the documentation, you will need a recent version of Sphinx.

Developer requirements

If you clone the Git repository of esl-demo, you will need the following packages to build the demonstrator:

• Autoconf >= 2.69
• Automake >= 1.15
• Libtool >= 2.4.2
• M4 >= 1.4.17
• cmake > 3.0.2

ESL Components

This ESL Demonstrator makes use of the following ESL components:

• ESCDF
• FDF
• LibXC
• OMM Bundle
• Pspio
• SQARE
• ESLW_Drivers
• flook

They will be downloaded and built automatically the first time you try to build esl-demo.