Contents

#! /usr/bin/env ruby
# coding: utf-8

require "optparse"
require "rubygems"
gem "vasputils"
require "vasputils.rb"


## option analysis
#OPTIONS = {}
#op = OptionParser.new
##op.on("-p POTCAR", "--potcar=POTCAR", "Element data from POTCAR. (vasp 5 sytle POTCAR only.)"){|v| OPTIONS[:potcar] = v}
##op.on("-o", "--output-file", "Output to POTCAR file."){|v| OPTIONS[:potcar] = v}
#op.parse!(ARGV)

unless ARGV.size == 4
  puts "USAGE: genkpoints style kx ky kz"
  puts "  where style is m or g, indicating Monkhorst or GammaCenter, respectively."
  puts "  kx, ky, kz indicate mesh points for each direction."
  exit
end

data = {}
if ARGV[0] =~ /^m/i
  data[:type] = :monkhorst
elsif ARGV[0] =~ /^g/i
  data[:type] = :gamma_center
else
  puts "Unknown type. Exit."
  exit
end

data[:mesh] = ARGV[1..3].map do |i|
  unless i.to_i 
    puts "Mesh divisions must be larger than 0. Exit"
    exit
  end
  i.to_i
end

data[:shift] = [0.0, 0.0, 0.0]

VaspUtils::Kpoints.dump(data, STDOUT)

Version data entries

1 entries across 1 versions & 1 rubygems

Version	Path
vasputils-0.0.11	bin/genkpoints