Contents

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

#require "vasputils.rb"

# Module dearing with KPOINTS.
# This can deal with only Automatic mesh style of KPOINTS,
# i.e., this cannot deal with other various styles of KPOINTS.
module VaspUtils::Kpoints
    def self.parse(io)
        results = {}
        results[:comment] = io.readline.chomp

        raise "Not automatic generating KPOINTS! 2nd line must be 0." unless io.readline =~ /^0$/

        line = io.readline
        case line
        when /^m/i; then; results[:type] = :monkhorst
        when /^g/i; then; results[:type] = :gamma_center
        else
            raise "Kpoints module can deal with only monkhorst and gamma-center."
        end

        results[:mesh] = io.readline.strip.split(/\s+/).map{|i| i.to_i}
        results[:shift] = io.readline.strip.split(/\s+/).map{|i| i.to_f}

        return results
    end

    # 
    def self.load_file(file)
        self.parse(File.open(file, "r"))
    end

    def self.dump(data, io)
        io.puts "Automatic mesh"
        io.puts "0"
        io.puts data[:type].to_s.capitalize
        io.puts data[:mesh].join(" ")
        io.puts data[:shift].join(" ")
    end
end

Version data entries

1 entries across 1 versions & 1 rubygems

Version	Path
vasputils-0.0.12	lib/vasputils/kpoints.rb