#!/usr/bin/perl # # Copyright (C) 2004 MAL Marques # # This program 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 2, or (at your option) # any later version. # # This program 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, write to the Free Software # Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA # 02111-1307, USA. while($_=<>){ if(/iscf =\s*-2/){ $last=~/DATASET\s*([^.]*)./; $dataset = $1; $_=<>; /mband = \s*(\S*)\s/; $mband = $1; last; } $last = $_; } $_=<> || die "Did you calculate the band structure (iscf = -2)?\n"; while($_=<>){ last if($_=~/== DATASET\s*$dataset/); } while($_=<>){ last if($_=~/Eigenvalues/); } $i = 0; while($_=<>){ last if($_=~/== END DATASET/); if(/kpt/){ $i++; print $i; $band = 0; while($band < $mband){ $l = <>; foreach $e (split(/ +/, $l)){ if($e!~/^\s*$/){ $band++; print "\t", 1.0*$e; } } } print "\n"; } }