Commit fde6f113 by Francois Gygi

Added copyright, modified comments


git-svn-id: http://qboxcode.org/svn/qb/trunk@832 cba15fb0-1239-40c8-b417-11db7ca47a34
parent fffa636c
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2009-2010 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// dynmat.C: compute and diagonalize a dynamical matrix
//
////////////////////////////////////////////////////////////////////////////////
// Forces are read from Qbox output
// The Qbox output should correspond to a sequence of calculations
// using symmetric finite displacements for all atoms in the x,y,z directions
// Displacements have an amplitude of +/- h
//
// use: dynmat force.dat h Nat1 mass1 [Nat2 mass2] ...
// input_file: force.dat: forces from Qbox XML output file (collected with grep)
......@@ -10,6 +26,8 @@
// Nat1: number of atoms of mass mass1
// Nat2: (optional) number of atoms of mass mass2
// (repeat the above for all atomic species)
// Species masses must be given in the order in which they appear in the
// <atomset> element in Qbox output
#include <cassert>
#include <cstdlib>
......
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