Contents

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

# Class to dearl with KPOINTS.
# This can deal with only Automatic mesh style of KPOINTS,
# i.e., this cannot deal with other various styles of KPOINTS.
class VaspUtils::Kpoints

  attr_reader :comment, :mesh, :shift, :type, :scheme, :points

  class UnsupportedFormat < Exception; end

  def initialize(hash)
    hash.each do |key,val|
      @comment = val if :comment == key
      @mesh    = val if :mesh    == key
      @points  = val if :points  == key
      @scheme  = val if :scheme  == key
      @shift   = val if :shift   == key
      @type    = val if :type    == key
    end
  end

  def self.load_file(path)
    io = File.open(path, "r")
    comment = io.readline.chomp

    #raise "Not automatic generating KPOINTS! 2nd line must be 0." unless io.readline =~ /^0$/
    num = io.readline.to_i
    if num == 0
      scheme = :automatic
      line = io.readline
      case line
      when /^m/i; then; type = :monkhorst
      when /^g/i; then; type = :gamma_center
      else
        raise "Unsupported automatic generation of KPOINTS."
      end

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

      coordinate_style = io.readline
      unless coordinate_style =~ /^[c|k]/i
        raise "Unsupported coordinate style of KPOINTS."
      end
      num.times do |i|
        points << io.readline.strip.split(/\s+/).map{|v| v.to_f}
      end
    end

    options = {
      :comment => comment,
      :mesh    => mesh   ,
      :points  => points ,
      :scheme  => scheme ,
      :shift   => shift  ,
      :type    => type   ,
    }
    self.new(options)
  end

  # Dump in KPOINTS style.
  # Only automatic generation scheme is supported.
  def dump(io)
    io.puts "Automatic mesh"
    io.puts "0"
    io.puts @type.to_s.capitalize
    io.puts @mesh.join(" ")
    io.puts @shift.join(" ")
  end

end

Version data entries

5 entries across 5 versions & 1 rubygems

Version	Path
vasputils-0.1.7	lib/vasputils/kpoints.rb
vasputils-0.1.6	lib/vasputils/kpoints.rb
vasputils-0.1.5	lib/vasputils/kpoints.rb
vasputils-0.1.4	lib/vasputils/kpoints.rb
vasputils-0.1.3	lib/vasputils/kpoints.rb