~cypheon/pkgsrc-wip

pkgsrc-wip/bigdft/DESCR -rw-r--r-- 485 bytes
5f1bf4f5 — Johann Rudloff Subst PLIST paths for platform specific files for other architectures 6 months ago
                                                                                
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BigDFT is a DFT massively parallel electronic structure code using a wavelet
basis set. It was developed in  an European program. Wavelets form a real space
basis set distributed on an adaptive mesh (two levels of resolution in our
implementation). GTH or HGH pseudopotentials are used to remove the
core electrons.  Thanks to our Poisson solver based on a Green function
formalism, periodic systems, surfaces and isolated
systems can be simulated with the proper boundary conditions.