Search Results for "grids"

...News: V2.1 with many improvements released on 07/15/2016. Sources and binaries are available. RMG is a density functional theory (DFT) based electronic structure code that uses real space grids to represent wavefunctions, charge densities and ionic potentials. Designed for scaleability it has been run successfully on systems with thousands of nodes and hundreds of thousands of CPU cores. It is currently under active development and contributions are gladly accepted.

vecds - Visual Editor of Crystal Defects - A QT and OSG application for visualization of atom-embedded grids.

PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. If you use orbkit in your work,...

...These require significant effort in practice to compute emissivities for given input spectra. To supplement these matrices I provide here a C++ class which reads the matrices, interpolates on user-defined particle and gamma-ray energy grids, and computes the gamma-ray emissivity either differential or in user-defined bands. A sample user program is provided which can be edited to provide the required functionality. See also http://sourceforge.net/projects/galprop, which includes more models.