DFToy

3D DFT toy code.

Performs exact and/or iterative calculation of the Eigenstates of a simple system, representative of a simple DFT calculation.

Requirements

• C/MPI compiler
• LAPACK
• BLAS
• FFTW
• ScaLAPACK (optional) - export WITH_SCALAPACK
• ELPA (optional) - export WITH_ELPA (implies WITH_SCALAPACK)

Building

Update the Makefile to suit your compiler/MPI/library paths and flags and run make.

Running

For a basic run with default parameters:

mpirun -np <num_procs> dftoy

Run dftoy --usage for an overview of the available configuration parameters.

Running larger simulations

The time (and memory) required to solve the eigenstate problem in 3D by exact diagonalisation increases very rapidly with the number of wavevectors. It is recommended to only run the iterative solver (dftoy --iterative) for larger problems.