Class: VaspUtils::Kpoints

Inherits:
Object
  • Object
show all
Defined in:
lib/vasputils/kpoints.rb

Overview

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.

Defined Under Namespace

Classes: UnsupportedFormat

Instance Attribute Summary collapse

Class Method Summary collapse

Instance Method Summary collapse

Constructor Details

#initialize(hash) ⇒ Kpoints

Returns a new instance of Kpoints.



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# File 'lib/vasputils/kpoints.rb', line 13

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

Instance Attribute Details

#comment ⇒ Object (readonly)

Returns the value of attribute comment.



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# File 'lib/vasputils/kpoints.rb', line 9

def comment
  @comment
end

#mesh ⇒ Object (readonly)

Returns the value of attribute mesh.



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# File 'lib/vasputils/kpoints.rb', line 9

def mesh
  @mesh
end

#points ⇒ Object (readonly)

Returns the value of attribute points.



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# File 'lib/vasputils/kpoints.rb', line 9

def points
  @points
end

#scheme ⇒ Object (readonly)

Returns the value of attribute scheme.



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# File 'lib/vasputils/kpoints.rb', line 9

def scheme
  @scheme
end

#shift ⇒ Object (readonly)

Returns the value of attribute shift.



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# File 'lib/vasputils/kpoints.rb', line 9

def shift
  @shift
end

#type ⇒ Object (readonly)

Returns the value of attribute type.



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# File 'lib/vasputils/kpoints.rb', line 9

def type
  @type
end

Class Method Details

.load_file(path) ⇒ Object 



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# File 'lib/vasputils/kpoints.rb', line 24

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

Instance Method Details

#dump(io) ⇒ Object

Dump in KPOINTS style. Only automatic generation scheme is supported.



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# File 'lib/vasputils/kpoints.rb', line 70

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