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
