The code in this repository was used in the the paper
F. Henneke, L. Lin, C. Vorwerk, C. Draxl, R. Klein, C. Yang, Fast optical absorption spectra calculations for periodic solid state systems, submitted
see arxiv for a preprint. The software is written in julia.
The software requires julia 1.0 to be available on the machine. It can then be installed from within the julia REPL using the command
]add https://github.com/fhenneke/BSE_k_ISDF.jlThe tests can then be run using
]test BSE_k_ISDFTo run the examples, you need to install additional dependencies via
]add BenchmarkTools JLD2 FileIO FFTW ArpackThe one-dimensional examples is self-contained and can be run from within the folder examples. The three commands
include("benchmarks_1d.jl") # takes about 400 seconds
include("errors_1d.jl") # takes about 4000 secondsshould run the code to compute benchmarks and errors.
To produce the figures from the article you additionally have to use the PGFPlotsX package. The figures are the created using the command
include("plotting_1d.jl")For the three-dimensional examples, additional input files have to be obtained. This can be done in two ways.
- Download the additional files from (example_data.zip; ~11 GB) and add them to the
examplesfolder. - Generate the input files using the electronic structure code exciting (add link) using the provided input files. It should be noted that some of the computations require multiple thousands of CPU hours. The version of exciting used to generate the date for the article was in development at the time of submission and has git hash (add hash of commit). The features used are expected to be included in the next major release of the exciting software.
The diamond and graphene examples can then be run using the commands
include("benchmarks_3d.jl") # takes about 1200 seconds
include("errors_3d.jl") $ takes about 40000 seconds
include("plotting_3d.jl")