def test1(self):
"multiphonon.forward.phonon.computeAnESet"
from dos import loadDOS
E, g = loadDOS()
dE = E[1] - E[0]
# expand E a bit
E = np.arange(E[0], 70, dE)
g = np.concatenate((g, np.zeros(len(E) - len(g))))
g /= g.sum() * dE
from multiphonon.forward.phonon import computeAnESet
kelvin2mev = 0.0862
beta = 1. / (300 * kelvin2mev)
E, An_set = computeAnESet(N=5, E=E, g=g, beta=beta, dE=dE)
self._check(
E, np.load(os.path.join(expected_results_dir,
'phonon.test1.E.npy')))
self._check(
An_set,
np.load(
os.path.join(expected_results_dir, 'phonon.test1.An_set.npy')))
if interactive:
import pylab
for An in An_set:
pylab.plot(E, An)
continue
pylab.show()
return
def test2(self):
"mccomponents.sample.phonon.multiphonon.computeSQESet"
from dos import loadDOS
dos = loadDOS()
E = dos.energy; g = dos.I
# expand E a bit
dE = E[1] - E[0]
E = numpy.arange(E[0], 70, dE)
g = numpy.concatenate((g, numpy.zeros(len(E)-len(g))))
int_g = numpy.sum(g) * dE
g/=int_g
Q = numpy.arange(0, 10, 0.1)
dQ = Q[1] - Q[0]
kelvin2mev = 0.0862
beta = 1./(300*kelvin2mev)
M = 50.
from mccomponents.sample.phonon.multiphonon import computeSQESet
Q, E, S_set= computeSQESet(5, Q, dQ, E, dE, M, g, beta)
import histogram as H, histogram.hdf as hh
def save(S, name): saveSQE(Q,E,S,name)
# import pylab
for i, Sn in enumerate(S_set):
# pylab.imshow(Sn.T)
# pylab.show()
save(Sn, 'S%s' % (i+1))
continue
summed = S_set.sum(axis=0)
save(summed, 'S')
return
def test1(self):
"mccomponents.sample.phonon.multiphonon.computeAnESet"
from dos import loadDOS
dos = loadDOS()
E = dos.energy
dE = E[1] - E[0]
g = dos.I
# expand E a bit
E = numpy.arange(E[0], 70, dE)
g = numpy.concatenate((g, numpy.zeros(len(E)-len(g))))
g/=g.sum()*dE
from mccomponents.sample.phonon.multiphonon import computeAnESet
kelvin2mev = 0.0862
beta = 1./(300*kelvin2mev)
E, An_set = computeAnESet(N=5, E=E, g=g, beta=beta, dE=dE)
# check sum rule
for An in An_set:
self.assertAlmostEqual(An.sum() * dE, 1.)
if interactive:
import pylab
for An in An_set:
pylab.plot(E, An)
continue
pylab.show()
return
def test1a(self):
"singlephonon_sqe2dos: simulated vanadium SQE -> DOS"
S = hh.load(os.path.join(datadir, "V-S1.h5"))
with warnings.catch_warnings(record=True) as ws:
warnings.simplefilter('always')
DOS = sqe2dos.singlephonon_sqe2dos(S,
T=300,
Ecutoff=55.,
elastic_E_cutoff=(0., 0.),
M=50.94)
for w in ws:
assert 'Scaling factor' not in str(w)
E = DOS.E
g = DOS.I
# compare to the original dos data
E1, g1 = loadDOS()
ginterp = np.interp(E1, E, g)
self.assert_(np.allclose(g1, ginterp))
# plot
if interactive:
import pylab
pylab.plot(E1, g1, label="Original DOS")
pylab.plot(E1, ginterp, label="DOS from SQE")
pylab.legend()
pylab.show()
return
def test3(self):
"multiphonon.forward.phonon.sqe"
from dos import loadDOS
E,g = loadDOS()
from multiphonon.forward.phonon import sqe
Q, E, S = sqe(E,g, N=4)
saveSQE(Q,E,S, 'S_2..5')
return
def test3(self):
"multiphonon.forward.phonon.sqe"
from dos import loadDOS
E, g = loadDOS()
from multiphonon.forward.phonon import sqe
Q, E, S = sqe(E, g, N=4)
# saveSQE(Q,E,S, 'S_2..5')
self._check(S,
hh.load(os.path.join(expected_results_dir, 'S_2..5.h5')).I)
return
def test3(self):
"mccomponents.sample.phonon.multiphonon.sqe"
from dos import loadDOS
dos = loadDOS()
assert dos.__class__.__name__ == 'Histogram', "%s is not a histogram" % (dos,)
E = dos.energy
g = dos.I
from mccomponents.sample.phonon.multiphonon import sqe
Q, E, S = sqe(E,g, N=4)
saveSQE(Q,E,S, 'S_2..5')
return
def test1(self):
from dos import loadDOS
dos = loadDOS()
E = dos.energy; g = dos.I
import pylab
pylab.plot(E, g)
pylab.show()
from mccomponents.sample.phonon.utils import fitparabolic
E, g = fitparabolic(E,g)
pylab.plot(E,g)
pylab.show()
return
def test3(self):
"mccomponents.sample.phonon.multiphonon.sqe"
from dos import loadDOS
dos = loadDOS()
assert dos.__class__.__name__ == 'Histogram', "%s is not a histogram" % (
dos, )
E = dos.energy
g = dos.I
from mccomponents.sample.phonon.multiphonon import sqe
Q, E, S = sqe(E, g, N=4)
saveSQE(Q, E, S, 'S_2..5')
return
def test1(self):
from dos import loadDOS
dos = loadDOS()
E = dos.energy
g = dos.I
import pylab
pylab.plot(E, g)
pylab.show()
from mccomponents.sample.phonon.utils import fitparabolic
E, g = fitparabolic(E, g)
pylab.plot(E, g)
pylab.show()
return
def test1(self):
"multiphonon.forward.dos2sqe"
from dos import loadDOS
E, g = loadDOS()
Eaxis = H.axis('E', unit='meV', centers=E)
doshist = H.histogram('DOS', [Eaxis], g)
dE = E[1] - E[0]
iqe = hh.load(os.path.join(datadir, 'V-iqe.h5'))
from multiphonon.sqe import interp
newiqe = interp(iqe, newE=np.arange(iqe.energy[0], 80., dE))
hh.dump(newiqe, 'V-iqe-interped.h5')
from multiphonon.forward import dos2sqe
sqe = dos2sqe(doshist, 0.01, newiqe, 300, 50.94, 120.)
return
def test1a(self):
S = hh.load(os.path.join(datadir, "V-S1.h5"))
DOS = sqe2dos.singlephonon_sqe2dos(S, T=300, Ecutoff=55.0, elastic_E_cutoff=(0.0, 0.0), M=50.94)
E = DOS.E
g = DOS.I
# compare to the original dos data
E1, g1 = loadDOS()
ginterp = np.interp(E1, E, g)
self.assert_(np.allclose(g1, ginterp))
# plot
if interactive:
import pylab
pylab.plot(E1, g1)
pylab.plot(E1, ginterp)
pylab.show()
return
def test1(self):
"multiphonon.forward.phonon.DWExp"
from multiphonon.forward.phonon import DWExp
from dos import loadDOS
E, g = loadDOS()
dE = E[1] - E[0]
import numpy as np
Q = np.arange(0, 20, 0.1)
M = 50.94 # vanadium
# M = 58.6934 # nicole
kelvin2mev = 0.0862
T = 300
beta = 1. / (T * kelvin2mev)
dwexp = DWExp(Q, M, E, g, beta, dE)
print dwexp
return
def test1(self):
"multiphonon.forward.phonon.DWExp"
from multiphonon.forward.phonon import DWExp
from dos import loadDOS
E, g = loadDOS()
dE = E[1]-E[0]
import numpy as np
Q = np.arange(0,20,0.1)
M = 50.94 # vanadium
# M = 58.6934 # nicole
kelvin2mev = 0.0862
T = 300
beta = 1./(T*kelvin2mev)
dwexp = DWExp(Q, M, E,g, beta, dE)
print dwexp
return
def test1(self):
from dos import loadDOS
dos = loadDOS()
# from histogram import plot
# plot(dos)
# create c object
from mccomponents.sample.phonon.bindings.BoostPythonBinding import New
b = New()
bpdos = b.dos_fromhistogram(dos)
mass = 51
temperature = 300
nsampling = 100
bpdw = b.dwfromDOS(bpdos, mass, temperature, nsampling)
self.assertAlmostEqual(bpdw.core(), 0.0067, places=4)
return
def test1(self):
from dos import loadDOS
dos = loadDOS()
# from histogram import plot
# plot(dos)
# create c object
from mccomponents.sample.phonon.bindings.BoostPythonBinding import New
b = New()
bpdos = b.dos_fromhistogram(dos)
mass = 51
temperature = 300
nsampling = 100
bpdw = b.dwfromDOS(bpdos, mass, temperature, nsampling)
self.assertAlmostEqual(bpdw.core(), 0.0067, places=4)
return
def test1(self):
"multiphonon.forward.phonon.computeAnESet"
from dos import loadDOS
E, g = loadDOS()
dE = E[1] - E[0]
# expand E a bit
E = numpy.arange(E[0], 70, dE)
g = numpy.concatenate((g, numpy.zeros(len(E)-len(g))))
g/=g.sum()*dE
from multiphonon.forward.phonon import computeAnESet
kelvin2mev = 0.0862
beta = 1./(300*kelvin2mev)
E, An_set = computeAnESet(N=5, E=E, g=g, beta=beta, dE=dE)
if interactive:
import pylab
for An in An_set:
pylab.plot(E, An)
continue
pylab.show()
return
def test2(self):
"multiphonon.forward.phonon.computeSQESet"
from dos import loadDOS
E, g = loadDOS()
# expand E a bit
dE = E[1] - E[0]
E = np.arange(E[0], 70, dE)
g = np.concatenate((g, np.zeros(len(E) - len(g))))
int_g = np.sum(g) * dE
g /= int_g
Q = np.arange(0, 10, 0.1)
dQ = Q[1] - Q[0]
kelvin2mev = 0.0862
beta = 1. / (300 * kelvin2mev)
M = 50.
from multiphonon.forward.phonon import computeSQESet
Q, E, S_set = computeSQESet(5, Q, dQ, E, dE, M, g, beta)
import histogram as H, histogram.hdf as hh
def save(S, name):
saveSQE(Q, E, S, name)
# import pylab
for i, Sn in enumerate(S_set):
# pylab.imshow(Sn.T)
# pylab.show()
# save(Sn, 'S%s' % (i+1))
self._check(
Sn,
hh.load(
os.path.join(expected_results_dir,
'S%s.h5' % (i + 1, ))).I)
continue
summed = S_set.sum(axis=0)
save(summed, 'S')
return
def test2(self):
"mccomponents.sample.phonon.multiphonon.computeSQESet"
from dos import loadDOS
dos = loadDOS()
E = dos.energy
g = dos.I
# expand E a bit
dE = E[1] - E[0]
E = numpy.arange(E[0], 70, dE)
g = numpy.concatenate((g, numpy.zeros(len(E) - len(g))))
int_g = numpy.sum(g) * dE
g /= int_g
Q = numpy.arange(0, 10, 0.1)
dQ = Q[1] - Q[0]
kelvin2mev = 0.0862
beta = 1. / (300 * kelvin2mev)
M = 50.
from mccomponents.sample.phonon.multiphonon import computeSQESet
Q, E, S_set = computeSQESet(5, Q, dQ, E, dE, M, g, beta)
import histogram as H, histogram.hdf as hh
def save(S, name):
saveSQE(Q, E, S, name)
# import pylab
for i, Sn in enumerate(S_set):
# pylab.imshow(Sn.T)
# pylab.show()
save(Sn, 'S%s' % (i + 1))
continue
summed = S_set.sum(axis=0)
save(summed, 'S')
return
def test1(self):
"mccomponents.sample.phonon.multiphonon.computeAnESet"
from dos import loadDOS
dos = loadDOS()
E = dos.energy
dE = E[1] - E[0]
g = dos.I
# expand E a bit
E = numpy.arange(E[0], 70, dE)
g = numpy.concatenate((g, numpy.zeros(len(E) - len(g))))
g /= g.sum() * dE
from mccomponents.sample.phonon.multiphonon import computeAnESet
kelvin2mev = 0.0862
beta = 1. / (300 * kelvin2mev)
E, An_set = computeAnESet(N=5, E=E, g=g, beta=beta, dE=dE)
if interactive:
import pylab
for An in An_set:
pylab.plot(E, An)
continue
pylab.show()
return
