Class: VasprunXmlCommand

Inherits:
Thor
  • Object
show all
Defined in:
bin/vasprunxml

Overview

Command template

Constant Summary collapse

DEFAULT_XML = 
'vasprun.xml'
DOS_BASENAME = 
'dos'
PDOS_PREFIX = 
'pdos'

Instance Method Summary collapse

Instance Method Details

#dos ⇒ Object

:type => :numeric で負数を指定できなかった。



31
32
33
34
35
36
37
38
39
40
41
42
43
 
# File 'bin/vasprunxml', line 31

def dos
  @options = options
  @xml = VaspUtils::VasprunXml.load_file( @options[:xml] || DEFAULT_XML )

  dos_data1 = @xml.total_dos(1)
  dos_data2 = @xml.total_dos(2) if @xml.num_spins == 2

  ## remove integrated
  dos_data1.map!{|i| [i[0], i[1]]}
  dos_data2.map!{|i| [i[0], i[1]]} if @xml.num_spins == 2

  plot_dos(dos_data1, dos_data2, DOS_BASENAME, dos_labels)
end

#pdos(*ion_indices) ⇒ Object 



63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
 
# File 'bin/vasprunxml', line 63

def pdos(* ion_indices)
  @options = options
  if ion_indices.empty?
    puts "'pdos' subcommand needs at least one atom index. Exit."
    exit
  end

  @xml = VaspUtils::VasprunXml.load_file( options[:xml] || DEFAULT_XML )
  pdos1_for_ions = []
  pdos2_for_ions = []
  ion_indices.size.times do |i|
    ion_index = ion_indices[i].to_i
    tmp_pdos = @xml.partial_dos(ion_index, 1)
    tmp_pdos = sum_azimuthal(tmp_pdos) if @options[:azimuthal]
    pdos1_for_ions << tmp_pdos
    if @xml.num_spins == 2
      tmp_pdos = @xml.partial_dos(ion_index, 2)
      tmp_pdos = sum_azimuthal(tmp_pdos) if @options[:azimuthal]
      pdos2_for_ions << tmp_pdos
    end
  end

  if @options[:sum]
    sum_pdos1 = sum_ions(pdos1_for_ions)
    sum_pdos2 = sum_ions(pdos2_for_ions)
    plot_dos(sum_pdos1, sum_pdos2, "#{PDOS_PREFIX}-sum", pdos_labels)
  else
    pdos1_for_ions.size.times do |i|
      plot_dos(pdos1_for_ions[i], pdos2_for_ions[i], "#{PDOS_PREFIX}-#{ion_indices[i]}", pdos_labels)
    end
  end
end