Class: VaspUtils::VaspEbmDir

Inherits:
Comana::ComputationManager
  • Object
show all
Defined in:
lib/vasputils/vaspebmdir.rb

Class Method Summary collapse

Class Method Details

.generate(path0, path1, new_dir_name, num_images, periodic) ⇒ Object

path0 and path1 for POSCAR’s INCAR などは以下から検索して最初に見つかった物をベースとする。

path0 と同じディレクトリ
path1 と同じディレクトリ
path0 の親ディレクトリ
path1 の親ディレクトリ



16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
 
# File 'lib/vasputils/vaspebmdir.rb', line 16

def self.generate(path0, path1, new_dir_name, num_images, periodic)
  path0 = Pathname.new(path0)
  path1 = Pathname.new(path1)
  poscar0 = VaspUtils::Poscar.load_file(path0)
  poscar1 = VaspUtils::Poscar.load_file(path1)

  Dir.mkdir new_dir_name
  (num_images + 2).times do |i|
    subdir_name = new_dir_name + sprintf("/%02d", i)
    ratio = i.to_f/(num_images + 1).to_f 
    poscar = VaspUtils::Poscar.interpolate(poscar0, poscar1, ratio, periodic)
    Dir.mkdir subdir_name
    File.open("#{subdir_name}/POSCAR", "w") do |io|
      poscar.dump(io)
    end
  end

  dir0 = path0.dirname
  dir1 = path1.dirname
  paths = {}
  ['INCAR', 'KPOINTS', 'POTCAR'].each do |basename|
    path = 
      [dir0, dir1, dir0.parent, dir1.parent].find { |dir|
        File.exist?(dir + basename)
      }
    paths[basename] = path if path
  end

  paths.each do |file, path|
    FileUtils.cp( "#{path}/#{file}", new_dir_name.to_s)
  end

  incar_path = "#{new_dir_name}/INCAR" 
  incar = VaspUtils::Incar.load_file incar_path

  incar.data["IMAGES"] = num_images.to_s
  incar.data["SPRING"] = 0.to_s
  File.open( incar_path, "w") do |io|
    incar.dump(io)
  end
end