def periodicdispersion_fromidf( datapath ): dispersion = dispersion_fromidf( datapath ) from mccomponents.sample.idf import readDispersion nAtoms, dimension, Qaxes, polarizations, energies, dos = readDispersion( datapath ) reciprocalcell = [ bi for bi,n in Qaxes ] return periodicdispersion(dispersion, reciprocalcell)
def dispersion_fromidf( datapath ): from mccomponents.sample.idf import readDispersion nAtoms, dimension, Qaxes, polarizations, energies, dos = readDispersion( datapath ) dispersion = linearlyinterpolateddispersion( nAtoms, dimension, Qaxes, polarizations, energies, dos = dos ) return dispersion
def periodicdispersion_fromidf(datapath): dispersion = dispersion_fromidf(datapath) from mccomponents.sample.idf import readDispersion nAtoms, dimension, Qaxes, polarizations, energies, dos = readDispersion( datapath) reciprocalcell = [bi for bi, n in Qaxes] return periodicdispersion(dispersion, reciprocalcell)
def test0(self): from mccomponents.sample.idf import readDispersion nAtoms, dimension, Qaxes, polarizations, energies, dos \ = readDispersion( datapath ) print nAtoms, dimension, Qaxes print energies if interactive: import pylab pylab.plot(dos[0], dos[1]) pylab.show() raw_input('Press ENTER to continue...') return
def test0(self): from mccomponents.sample.idf import readDispersion nAtoms, dimension, Qaxes, polarizations, energies, dos \ = readDispersion( datapath ) print nAtoms, dimension, Qaxes print energies if interactive: import pylab pylab.plot( dos[0], dos[1] ) pylab.show() raw_input('Press ENTER to continue...') return
def dispersion_fromidf(datapath): from mccomponents.sample.idf import readDispersion nAtoms, dimension, Qaxes, polarizations, energies, dos = readDispersion( datapath) dispersion = linearlyinterpolateddispersion(nAtoms, dimension, Qaxes, polarizations, energies, dos=dos) return dispersion
def __init__(self, *args, **kwds): super(TestCase, self).__init__(*args, **kwds) from vnf.dom.material_simulations.Phonons import Phonons from mccomponents.sample.idf import readDispersion datadir = '../../../../content/data/phonons/bvk-bccFeAt295-N40-df0.2' nAtoms, dimension, Qaxes, polarizations, energies, dos = readDispersion(datadir) disp = Phonons() disp.nAtoms = nAtoms disp.dimension = dimension disp.Qaxes = Qaxes disp.polarizations = polarizations disp.energies = energies self.disp = disp return
def __init__(self, *args, **kwds): super(TestCase, self).__init__(*args, **kwds) from vnf.dom.material_simulations.Phonons import Phonons from mccomponents.sample.idf import readDispersion datadir = '../../../../content/data/phonons/bvk-bccFeAt295-N40-df0.2' nAtoms, dimension, Qaxes, polarizations, energies, dos = readDispersion( datadir) disp = Phonons() disp.nAtoms = nAtoms disp.dimension = dimension disp.Qaxes = Qaxes disp.polarizations = polarizations disp.energies = energies self.disp = disp return
def __init__(self, *args, **kwds): super(TestCase, self).__init__(*args, **kwds) from vnf.dom.material_simulations.Phonons import Phonons from mccomponents.sample.idf import readDispersion import os datadir = '../../../../content/data/phonons/bvk-fccAgAt293-N20-df0.2' if os.path.exists(os.path.join(datadir, 'data.idf')): datadir = os.path.join(datadir, 'data.idf') nAtoms, dimension, Qaxes, polarizations, energies, dos = readDispersion(datadir) disp = Phonons() disp.nAtoms = nAtoms disp.dimension = dimension disp.Qaxes = Qaxes disp.polarizations = polarizations disp.energies = energies self.disp = disp return