Bug#701932: ITP: ergo -- quantum chemistry program for large-scale self-consistent field calculations

[Alex Mestiashvili <alex@biotec.tu-dresden.de>]

Package: wnpp
Severity: wishlist
Owner: Alexandre Mestiashvili <alex@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.