Package: wnpp Severity: wishlist Owner: Michael Banck <mba...@debian.org>
* Package name : neci Version : git snapshot Upstream Author : George H. Booth and Ali Alavi * URL : https://github.com/ghb24/NECI_STABLE * License : GPLv3 Programming Lang: Fortran90 Description : Full Configuration Interaction Quantum Monte Carlo Code The N-Electron Configuration Interaction (NECI) code base implements FCIQMC (Full Configuration Interaction Quantum Monte Carlo), a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. It can be interfaced to both OpenMolcas and pySCF in order to implement stochastic CASSCF (complete active space SCF).
