def test1b(self):
iqehist = hh.load(os.path.join(datadir, "V-iqe.h5"))
from multiphonon.sqe import interp
newiqe = interp(iqehist, newE=np.arange(-50, 50, 1.0))
DOS = sqe2dos.singlephonon_sqe2dos(newiqe, T=300, Ecutoff=65.0, elastic_E_cutoff=(-20.0, 6.7), M=50.94)
# plot
if interactive:
H.plot(DOS)
return
def test2(self):
iqehist = hh.load(os.path.join(datadir, "V-iqe.h5"))
newsqe = interp(iqehist, newE=np.arange(-50, 50, 1.))
mask = dynamical_range_mask(newsqe, Ei=120)
# plot
if interactive:
import pylab
pylab.imshow(mask.T[::-1])
pylab.clim(0, None)
pylab.colorbar()
pylab.show()
return
def test2(self):
iqehist = hh.load(os.path.join(datadir, "V-iqe.h5"))
newsqe = interp(iqehist, newE=np.arange(-50, 50, 1.))
mask = dynamical_range_mask(newsqe, Ei=120)
# plot
if interactive:
import pylab
pylab.imshow(mask.T[::-1])
pylab.clim(0, None)
pylab.colorbar()
pylab.show()
return
def test1b2(self):
"singlephonon_sqe2dos: check energy axis"
iqehist = hh.load(os.path.join(datadir, "V-iqe.h5"))
from multiphonon.sqe import interp
newiqe = interp(iqehist, newE=np.arange(-50.5, 50, 1.))
from multiphonon.backward.singlephonon_sqe2dos import EnergyAxisMissingBinCenterAtZero
with self.assertRaises(EnergyAxisMissingBinCenterAtZero):
DOS = sqe2dos.singlephonon_sqe2dos(newiqe,
T=300,
Ecutoff=65.,
elastic_E_cutoff=(-20., 6.7),
M=50.94)
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 test2a(self):
"sqe2dos: V exp"
iqehist = hh.load(os.path.join(datadir, "V-iqe.h5"))
from multiphonon.sqe import interp
newiqe = interp(iqehist, newE=np.arange(-15, 80, 1.))
hh.dump(newiqe, 'V-iqe-interped.h5')
iterdos = sqe2dos.sqe2dos(newiqe,
T=300,
Ecutoff=55.,
elastic_E_cutoff=(-12., 6.7),
M=50.94,
C_ms=.2,
Ei=120.,
workdir='work-V')
with warnings.catch_warnings(record=True) as ws:
warnings.simplefilter('always')
for i, dos in enumerate(iterdos):
# print dos
# plot
if interactive:
# print '*' * 70
pylab.plot(dos.E, dos.I, label='%d' % i)
pass
# check warning
for w in ws:
assert 'Scaling factor' not in str(w)
path = os.path.join(here, 'expected_results',
'sqe2dos-test2a-final-dos.h5')
# hh.dump(dos, path)
expected = hh.load(path)
self.assert_(np.allclose(dos.I, expected.I))
self.assert_(np.allclose(dos.E2, expected.E2))
if interactive:
pylab.figure()
pylab.errorbar(dos.E,
dos.I + dos.I.max() / 5.,
dos.E2**.5,
label='new')
pylab.errorbar(expected.E,
expected.I,
expected.E2**.5,
label='expected')
pylab.legend()
pylab.show()
return
def test1b(self):
"singlephonon_sqe2dos: exp vanadium SQE -> DOS"
iqehist = hh.load(os.path.join(datadir, "V-iqe.h5"))
from multiphonon.sqe import interp
newiqe = interp(iqehist, newE=np.arange(-50, 50, 1.))
DOS = sqe2dos.singlephonon_sqe2dos(newiqe,
T=300,
Ecutoff=65.,
elastic_E_cutoff=(-20., 6.7),
M=50.94)
path = os.path.join(here, 'expected_results', 'test1b-dos.h5')
expected = hh.load(path)
self.assert_(np.allclose(DOS.I, expected.I))
self.assert_(np.allclose(DOS.E2, expected.E2))
# plot
if interactive:
H.plot(DOS)
return
def test2b(self):
iqehist = hh.load(os.path.join(datadir, "Al-iqe.h5"))
from multiphonon.sqe import interp
newiqe = interp(iqehist, newE=np.arange(-40, 70, 1.0))
hh.dump(newiqe, "Al-iqe-interped.h5")
iterdos = sqe2dos.sqe2dos(
newiqe, T=300, Ecutoff=50.0, elastic_E_cutoff=(-10.0, 7), M=26.98, C_ms=0.2, Ei=80.0, workdir="work-Al"
)
for i, dos in enumerate(iterdos):
# print dos
# plot
if interactive:
# print '*' * 70
pylab.plot(dos.E, dos.I, label="%d" % i)
if interactive:
pylab.legend()
pylab.show()
return
def test2a2(self):
"sqe2dos: check energy axis"
iqehist = hh.load(os.path.join(datadir, "V-iqe.h5"))
from multiphonon.sqe import interp
newiqe = interp(iqehist, newE=np.arange(-15.5, 80, 1.))
iterdos = sqe2dos.sqe2dos(newiqe,
T=300,
Ecutoff=55.,
elastic_E_cutoff=(-12., 6.7),
M=50.94,
C_ms=.2,
Ei=120.,
workdir='work-V')
from multiphonon.backward.singlephonon_sqe2dos import EnergyAxisMissingBinCenterAtZero
with self.assertRaises(EnergyAxisMissingBinCenterAtZero):
for i, dos in enumerate(iterdos):
# print dos
# plot
if interactive:
# print '*' * 70
pylab.plot(dos.E, dos.I, label='%d' % i)
return
def test2b(self):
iqehist = hh.load(os.path.join(datadir, "Al-iqe.h5"))
from multiphonon.sqe import interp
newiqe = interp(iqehist, newE=np.arange(-40, 70, 1.))
hh.dump(newiqe, 'Al-iqe-interped.h5')
iterdos = sqe2dos.sqe2dos(newiqe,
T=300,
Ecutoff=50.,
elastic_E_cutoff=(-10., 7),
M=26.98,
C_ms=0.2,
Ei=80.,
workdir='work-Al')
for i, dos in enumerate(iterdos):
# print dos
# plot
if interactive:
# print '*' * 70
pylab.plot(dos.E, dos.I, label='%d' % i)
path = os.path.join(here, 'expected_results',
'sqe2dos-test2b-final-dos.h5')
# hh.dump(dos, path)
expected = hh.load(path)
self.assert_(np.allclose(dos.I, expected.I))
self.assert_(np.allclose(dos.E2, expected.E2))
if interactive:
pylab.figure()
pylab.errorbar(dos.E,
dos.I + dos.I.max() / 5,
dos.E2**.5,
label='new')
pylab.errorbar(expected.E,
expected.I,
expected.E2**.5,
label='expected')
pylab.legend()
pylab.show()
return
def test1(self):
"multiphonon.sqe.interp"
sqe = hh.load(os.path.join(datadir, "V-iqe.h5"))
newsqe = interp(sqe, newE=np.arange(-70, 70, 1.))
hh.dump(newsqe, "V-iqe-interpd.h5")
return
# change into "examples" dir
here = os.path.dirname(__file__) or os.curdir
os.chdir(here)
# load I(Q,E) data (numpy arrays)
Q = np.load("data/Al-iqe-Q.npy")
E = np.load("data/Al-iqe-E.npy")
I = np.load("data/Al-iqe-I.npy") # 2D array of intensities
E2 = np.load("data/Al-iqe-E2.npy") # 2D array of errorbar squares
# create a histogram object from the numpy arrays
iqehist = H.histogram('IQE', [('Q', Q, '1./angstrom'), ('E', E, 'meV')], data=I, errors=E2)
# interpolate I(Q, E) data so that the energy axis has "zero" as a bin center
from multiphonon.sqe import interp
newiqe = interp(iqehist, newE = np.arange(-40, 70, 1.))
# save interpolated data just in case we need it later
hh.dump(newiqe, 'data/Al-iqe-interped.h5')
# create processing engine with processing parameters
from multiphonon.backward import sqe2dos
workdir='work-Al-from-nparrs'
iterdos = sqe2dos.sqe2dos(
newiqe, T=300, Ecutoff=50.,
elastic_E_cutoff=(-10., 7), M=26.98,
C_ms=0.2, Ei=80., workdir=workdir)
# process and plot
for i, dos in enumerate(iterdos):
print "* Iteration", i
if not headless:
def test1(self):
"multiphonon.sqe.interp"
sqe = hh.load(os.path.join(datadir, "V-iqe.h5"))
newsqe = interp(sqe, newE=np.arange(-70, 70, 1.))
hh.dump(newsqe, "V-iqe-interpd.h5")
return
