# MiniDFT

## Description

MiniDFT is a plane-wave density functional theory (DFT) mini-app for modeling materials. Given an set of atomic coordinates and pseudopotentials, MiniDFT computes self-consistent solutions of the Kohn-Sham equations using either the LDA or PBE exchange-correlation functionals. For each iteration of the self-consistent field cycle, the Fock matrix is constructed and then diagonalized. To build the Fock matrix, Fast Fourier Transforms are used to transform orbitals from the plane wave basis ( where the kinetic energy is most readily computed ) to real space (where the potential is evaluated ) and back. Davidson diagonalization is used to compute the orbital energies and update the orbital coefficients.

The MiniDFT mini-app was excised from the general-purpose Quantum Espresso (QE) code. Quantum Espresso is licensed per the GNU General Public License (GPL). A copy of the GPL is provided in the distribution's 'License' file.

## Required Problem Sets

Problems are defined in the ./benchmark directory. For miniDFT, small, and large problems have been defined. The large definition will be used as the reference and target problems in the calculation of SSI.

## Source Distribution

Source and problem sets can be found here.

## How to Build, Run and Verify

Refer to the README.APEX file in the source distribution.

## Authorship

The MiniDFT mini-app was excised from the general-purpose Quantum Espresso http://www.quantum-espresso.org/ (QE) code. QE is an open-source program licensed per the GNU General Public License (GPL). A copy of the GPL is provided in the 'License' file in the distribution.

## Change Log

03/16/2016 | New source distribution with improved OpenMP performance: -- Added band parallelism to exxinit routine -- Added OpenMP pragmas to numerous places throughout exx.f90 New FOM for Edison baseline published. |

11/9/2015 | Source distribution link created |

10/30/2015 |
Initial release |