Bug#771112: ITP: chemps2 -- spin-adapted DMRG for ab initio quantum chemistry

Package: wnpp
Severity: wishlist
Owner: Sebastian Wouters <sebastianwouters@gmail.com>

* Package name    : chemps2
Version         : 1.4
Upstream Author : Sebastian Wouters <sebastianwouters@gmail.com>
* URL             : https://github.com/SebWouters/CheMPS2
* License         : GPLv2
Programming Lang: C++, Python
Description     : spin-adapted DMRG for ab initio quantum chemistry

chemps2 provides a free open-source spin-adapted implementation of the density
matrix renormalization group (DMRG) for ab initio quantum chemistry. This
method allows to obtain numerical accuracy in active spaces beyond the
capabilities of full configuration interaction. For the input Hamiltonian and
targeted symmetry sector, the library performs successive DMRG sweeps
according to a user-defined convergence scheme. As output, the library returns
the minimal encountered energy as well as the 2-RDM of the active space. The
latter allows to calculate various properties, as well as the gradient and
Hessian for orbital rotations or nuclear displacements.

Usefulness: chemps2 will be needed for psi4 (http://www.psicode.org/),
            horton (http://theochem.github.io/horton/), and
            pyscf (https://github.com/sunqm/pyscf). psi4 is, and horton will
            be, packaged for debian and redhat.
Maintaining: As the upstream author of chemps2, developed at Ghent University,
             I want my library to be useful for others. Therefore the library
             will be integrated in other quantum chemistry packages. Since I
             have an ongoing employment in academia, I will continue to
             maintain the upstream source as well as the package for this
             intent.