def test2(self):
from mccomponents.sample.phonon import periodicdispersion_fromidf
dispersion = periodicdispersion_fromidf(datapath)
from mccomponents.sample import scattererEngine
disp = scattererEngine(dispersion)
from mccomponents.sample.phonon.bindings import default
binding = default()
b = 2.001014429
N = 20
Qs = [
[b / 2, b / 2, 0],
[0, 0, 0],
[b, 0, 0],
[b / 2, b / 2, b / 2],
[0, 0, 0],
]
xs = [[] for i in range(3)]
ys = [[] for i in range(3)]
segment = 0
for start, end in zip(Qs[:-1], Qs[1:]):
start = numpy.array(start)
end = numpy.array(end)
diff = end - start
step = diff / N
qs = [start + step * i for i in range(N + 1)]
for br in range(3):
es = [disp.energy(br, binding.Q(q)) for q in qs]
xs[br] += list(numpy.arange(0, 1. + 1e-10, 1. / N) + segment)
ys[br] += es
segment += 1
for br in range(3):
x = xs[br]
y = ys[br]
pylab.plot(x, y)
pylab.show()
return
def test2(self):
from mccomponents.sample.phonon import periodicdispersion_fromidf
dispersion = periodicdispersion_fromidf( datapath )
from mccomponents.sample import scattererEngine
disp = scattererEngine( dispersion )
from mccomponents.sample.phonon.bindings import default
binding = default()
b = 2.001014429
N = 20
Qs = [
[b/2,b/2,0],
[0,0,0],
[b,0,0],
[b/2,b/2,b/2],
[0,0,0],
]
xs=[[] for i in range(3)]; ys=[[] for i in range(3)]
segment = 0
for start, end in zip(Qs[:-1], Qs[1:]):
start = numpy.array(start)
end = numpy.array(end)
diff = end-start
step = diff/N
qs = [ start + step*i for i in range(N+1) ]
for br in range(3):
es = [ disp.energy(br, binding.Q(q)) for q in qs ]
xs[br] += list(numpy.arange(0, 1.+1e-10, 1./N)+segment)
ys[br] += es
segment += 1
for br in range(3):
x = xs[br]
y = ys[br]
pylab.plot(x,y)
pylab.show()
return
def test1(self):
from mccomponents.sample.phonon import dispersion_fromidf
dispersion = dispersion_fromidf(datapath)
from mccomponents.sample import scattererEngine
disp = scattererEngine(dispersion)
a = 3.52 # Ni lattice parameter
from math import pi
ra = 2 * pi / a # reciprocal lattice parameter
N = 10
qs = [(0, 0, ra * i / N) for i in range(N)]
from mccomponents.sample.phonon.bindings import default
binding = default()
es = [disp.energy(0, binding.Q(q)) for q in qs]
print qs, es
return
def _getEsAndPols(disp, Qs):
# this only works for mcvine>=1.3.3
Qs = np.array(
Qs, order='C', dtype='double'
) # C order and double required to work with binding of histogram NdArray
nQ = len(Qs)
nbr = disp.nBranches()
natoms = disp.nAtoms()
Es = np.zeros((nQ, nbr), dtype='double')
from mccomponents.sample.phonon.bindings import default
binding = default()
disp.energy_arr(binding.ndarray(Qs), binding.ndarray(Es))
realpol = np.zeros((nQ, nbr, natoms, 3), dtype='double')
imagpol = np.zeros((nQ, nbr, natoms, 3), dtype='double')
disp.polarization_arr(binding.ndarray(Qs), binding.ndarray(realpol),
binding.ndarray(imagpol))
pols = realpol + 1j * imagpol
return Es, pols
def test2(self):
from mccomponents.sample.phonon import periodicdispersion_fromidf
dispersion = periodicdispersion_fromidf(datapath)
from mccomponents.sample import scattererEngine
disp = scattererEngine(dispersion)
a = 3.52 # Ni lattice parameter
from math import pi
ra = 2 * pi / a # reciprocal lattice parameter
N = 10
qs = [(0, 0, ra * i / N) for i in range(N)]
from mccomponents.sample.phonon.bindings import default
binding = default()
es = [disp.energy(0, binding.Q(q)) for q in qs]
print qs, es
q = qx, qy, qz = 1.2, 0.3, 0.22
Q = binding.Q(q)
self.assertAlmostEqual(
disp.energy(0, binding.Q(qx + 2 * ra, qy + 8 * ra, qz - 6 * ra)),
disp.energy(0, Q), 3)
return
