ASEマニュアル

行列の固有値

```from LinearAlgebra import Heigenvalues
from Numeric import array
a = array([[1.0, 0.01j], [-0.01j, 1.0]])
b = Heigenvalues(a)
print b```

状態密度

```the_filename = 'out.nc'

from Dacapo import Dacapo
the_calculator = the_model.GetCalculator()

from ASE.Utilities.DOS import DOS
a_dos = DOS(the_calculator)
x  = a_dos.GetEnergies()
y1 = a_dos.GetDOS(0)
y2 = a_dos.GetDOS(1)

for i in range(len(x)):
print x[i], y1[i], -y2[i]```

VTK (Visual Tool Kit)

<code python>

band = 0 'CO_in_a_box.nc'

from ASE import ListOfAtoms from ASE import Atom from ASE.Visualization.VTK import VTKPlotWaveFunction from ASE.Visualization.VTK import VTKPlotAtoms

from Dacapo import Dacapo atoms = Dacapo.ReadAtoms(filename='CO_in_a_box.nc') calc = atoms.GetCalculator()

# make a combined plot of the wavefunction and the atoms atomplot = VTKPlotAtoms(atoms) wfplot = VTKPlotWaveFunction(atoms,band=band,parent=atomplot) atomplot.Update()

# The appearence of the individual atomic elements can also be changed. # Finding aluminium atom avatar (found in the dictionary of species avatars) p1_O=atomplot.GetDictOfSpecies()['O'] p1_C=atomplot.GetDictOfSpecies()['C']