Package: wnpp Severity: wishlist Owner: Alexandre Mestiashvili <a...@biotec.tu-dresden.de>
* Package name : ergo Version : 3.2.1 Upstream Author : Elias Rudberg, Emanuel H. Rubensson, Pawel Salek * URL : http://ergoscf.org * License : GPL-3 Programming Lang: C++ Description : quantum chemistry program for large-scale self-consistent field calculations. Performs electronic structure calculations using Hartree-Fock and Kohn-Sham density functional theory. Uses Gaussian basis sets. Both core and valence electrons are included in the calculations. Both restricted and unrestricted models are implemented for energy calculations. Implements a broad range of both pure and hybrid Kohn-Sham density functionals. Employs modern linear scaling techniques like fast multipole methods, hierarchic sparse matrix algebra, density matrix purification, and efficient integral screening. Linear scaling is achieved not only in terms of CPU usage but also memory utilization. The time consuming parts of the code are currently parallelized using the shared-memory paradigm. -- To UNSUBSCRIBE, email to debian-wnpp-requ...@lists.debian.org with a subject of "unsubscribe". Trouble? Contact listmas...@lists.debian.org Archive: http://lists.debian.org/512fca49.4080...@biotec.tu-dresden.de
