# Copyright (C) 2007 - 2012 Toon Verstraelen <*****@*****.**> # # This file is part of HiPart. # # HiPart is free software; you can redistribute it and/or # modify it under the terms of the GNU General Public License # as published by the Free Software Foundation; either version 3 # of the License, or (at your option) any later version. # # HiPart is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, see <http://www.gnu.org/licenses/> # #-- from hipart.opts import parse_command_line usage = """%prog computes effective atomic charges. The effective atomic charges are the monopole terms in the multipole expansion of each atomic contribution to the density plus the monopole of the nucleus. The atomic densities are obtained from the 'scheme' specified at the command line.""" context, scheme = parse_command_line(usage) scheme.do_charges() context.work.clean()
# -*- coding: utf-8 -*- # HiPart is a program to analyze the electronic structure of molecules with # fuzzy-atom partitioning methods. # Copyright (C) 2007 - 2012 Toon Verstraelen <*****@*****.**> # # This file is part of HiPart. # # HiPart is free software; you can redistribute it and/or # modify it under the terms of the GNU General Public License # as published by the Free Software Foundation; either version 3 # of the License, or (at your option) any later version. # # HiPart is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, see <http://www.gnu.org/licenses/> # #-- from hipart.opts import parse_command_line usage = """%prog computes atomic overlap matrices in the basis of the orbitals.""" context, scheme = parse_command_line(usage) scheme.do_atgrids_overlap_matrix_orb() context.work.clean()