# 差分

この文書の現在のバージョンと選択したバージョンの差分を表示します。

ab_initio:ase_manual 2009/01/24 01:02 — 現在
ライン 1: ライン 1:
-====== ASEマニュアル ======
-===== 行列の固有値 =====
-<code python>
-from LinearAlgebra import Heigenvalues
-from Numeric import array
-a = array([[1.0, 0.01j], [-0.01j, 1.0]])
-b = Heigenvalues(a)
-print b
-</code>
-
-===== 状態密度 =====
-
-<code python>
-the_filename = 'out.nc'
-
-from Dacapo import Dacapo
-the_model = Dacapo.ReadAtoms(filename = the_filename)
-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]
-</code>
-
-===== 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
-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']
-
-# Change the radius to 2.0 AA and set the color to blue