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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