ASEマニュアル

行列の固有値

from LinearAlgebra import Heigenvalues
from Numeric import array
a1 = array([[1.0, 0.01j], [-0.01j, 1.0]])
b1 = Heigenvalues(a1)
print b1

状態密度

f1 = 'out.nc'
 
from Dacapo import Dacapo
s1 = Dacapo.ReadAtoms(filename = f1)
c1 = s1.GetCalculator()
 
from ASE.Utilities.DOS import DOS
d1 = DOS(c1)
x0 = d1.GetEnergies()
y1 = d1.GetDOS(0)
y2 = d1.GetDOS(1)
 
for i in range(len(x0)):
  print x0[i], y1[i], -y2[i]

WriteXYZ

from Dacapo import Dacapo
s1 = Dacapo.ReadAtoms(filename = 'out.nc')
 
from ASE.IO.xyz import WriteXYZ
WriteXYZ('out.xyz', atoms = s1)

標準ツール trajectory2xyz ソースコード

#!/usr/bin/env python
from optparse import OptionParser
 
from ASE.IO.xyz import WriteXYZ
from ASE.Trajectories.NetCDFTrajectory import NetCDFTrajectory
 
 
 
parser = OptionParser(usage='%prog [-r R1 R2 R3] trajectory xyzfile',
                      version='%prog 0.1')
parser.add_option('-r', '--repeat', type='int', nargs=3,
                  help='Repeat R1, R2, R3 times along the three axes',
                  metavar='R1 R2 R3')
 
options, args = parser.parse_args()
 
if len(args) != 2:
    parser.print_help()
    raise SystemExit
 
print 'Creating xyz file:' ,args[1]
trajectory = NetCDFTrajectory(args[0])
WriteXYZ(args[1],trajectory=trajectory,repeat=options.repeat,id=args[0])

VTK (Visual Tool Kit)

f1 = 'out.nc'
 
from Dacapo import Dacapo
s1 = Dacapo.ReadAtoms(filename = f1)
 
from ASE.Visualization.VTK import VTKPlotAtoms
ap1 = VTKPlotAtoms(s1)
f1 = 'out.nc'
 
from Dacapo import Dacapo
s1 = Dacapo.ReadAtoms(filename = f1)
 
from ASE.Visualization.VTK import VTKPlotDensity
dp1 = VTKPlotDensity(s1, showatoms = True)
f1 = 'out.nc'
m1 = 0
 
from Dacapo import Dacapo
s1 = Dacapo.ReadAtoms(filename = f1)
 
from ASE.Visualization.VTK import VTKPlotWaveFunction
wp1 = VTKPlotWaveFunction(s1, band = m1, showatoms = True)
ab_initio/ase_manual.txt · 最終更新: 2009/05/19 18:35 by kimi
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