Contents

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

require "vasputils/vaspdir.rb"

# 
# 
# 
class VaspKpointsFinder


  def initialize(dir)
    @dir = dir # redefine in subclass. 
    @lockdir    = "lock_vaspkfind"
    @alive_time = 3600

    @previous_kpoints = nil
    @kpoints = [ 0, 0, 0 ] #indicate ka, kb, kc

    @kpoint_candidates = list_kpoints
  end

  private

  def calculate
    @previous_kpoints = Marshal.load(Marshal.dump(@kpoints))

    #@kpoints を起点として、
    #ka の最適化し、精度以下となる最低の条件を @kpoints に登録。
    #kb の最適化し、精度以下となる最低の条件を @kpoints に登録。
    #kc の最適化し、精度以下となる最低の条件を @kpoints に登録。
    3.times do |i| # each three k axis.
      
    end

    #k の gamma center / hexagonal
    #k の shift
    #spin の有無。当面は有りを前提。INCAR で ISPIN をチェックする。
  end

  # Do nothing.
  def prepare_next
  end

  def finished?
    @previous_kpoints == @kpoints
  end

  # Using lattice constants of POSCAR, which is an initial value.
  #
  def list_kpoints
    #vd = VaspDir.new(Dir.glob(@dir + "/*/try00")[0])
    #results = []
    #vd.poscar.axes.get_lattice_constants[0..2].map do |length|
    #end
  end
end


  #def lowest_encut
  #  min_dir = Dir.glob(@dir + "/*/*").min_by { |dir| VaspDir.new(dir).incar["ENCUT"] }
  #  VaspDir.new(min_dir).incar["ENCUT"].to_i
  #end

  #def list_encuts
  #  results = []
  #  (lowest_encut/100).upto 10 do |i|
  #    results << i * 100
  #  end
  #  results
  #end

Version data entries

3 entries across 3 versions & 1 rubygems

Version	Path
vasputils-0.0.11	lib/vasputils/vaspkpointsfinder.rb
vasputils-0.0.10	lib/vasputils/vaspkpointsfinder.rb
vasputils-0.0.9	lib/vasputils/vaspkpointsfinder.rb