Projects

FreeON

claimed by Los Alamos National Lab

FreeON is an experimental, open source (GPL) suite of programs for linear scaling quantum chemistry. It is highly modular, and has been written from scratch for N-scaling SCF theory in Fortran95 and C. Platform independent I/O is supported with HDF5. FreeON should compile with most modern Linux ... [More] distributions and OS X. FreeON performs Hartree-Fock, pure Density Functional, and hybrid HF/DFT calculations (e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or O(N log N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3 dimensions have been implemented through the Lorentz field (Γ-point), and an internal coordinate geometry optimizer allows full (atom+cell) relaxation using analytic derivatives. Effective core potentials for energies and forces have been [Less]

ROSE Compiler

A compiler infrastructure to build source-to-source program transformation and analysis tools.

i3rc-monte-carlo-model

This is the I3RC community Monte Carlo model for solving problems in radiative transfer in three-dimensionally variable atmospheres. The basic framework is a set of modules that describe parts of a radiative transfer problem, such as the illumination source or the three-dimensional distribution of ... [More] optical properties within a domain. On top of this framework we have built a solver capable of computing fluxes and intensities at the top and bottom boundaries of a domain and flux divergence within the domain. We have also provided a general purpose driver, programs to help define problems and do preliminary calculations (i.e. the calculation of cloud optical properties), and several example programs. [Less]

shadow3

shadow x-ray tracing code version 3