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 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 test2c2(self):
iqehist = hh.load(os.path.join(datadir, "DJX-iqe-Ei_20.h5"))
# iqehist -= hh.load(os.path.join(datadir, "DJX-mtiqe-Ei_20.h5"))*(0.1, 0)
initdos = hh.load(os.path.join(datadir, "DJX-dos-Ei_80.h5"))
iterdos = sqe2dos.sqe2dos(iqehist,
T=300,
Ecutoff=17.1,
elastic_E_cutoff=(-3., 2),
M=79.452,
C_ms=0.02,
Ei=20.,
workdir='work-DJX',
initdos=initdos)
for i, dos in enumerate(iterdos):
# print dos
# plot
if interactive:
# print '*' * 70
pylab.errorbar(dos.E, dos.I, dos.E2**.5, label='%d' % i)
return
def test2a(self):
"sqe2dos: V exp"
iqehist = hh.load(os.path.join(datadir, 'XYZ2-iqe-Ei_20.h5'))
initdos = hh.load(os.path.join(datadir, 'XYZ2-initdos-Ei_80.h5'))
iterdos = sqe2dos.sqe2dos(iqehist,
T=300,
Ecutoff=17.1,
elastic_E_cutoff=(-3., 1.1),
M=79.452,
C_ms=.05,
Ei=20.,
workdir='work-XYZ2',
initdos=initdos)
list(iterdos)
if interactive:
dos = hh.load('work-XYZ2/final-dos.h5')
pylab.errorbar(dos.E, dos.I, dos.E2**.5, label='final')
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 test2c(self):
iqehist = hh.load(os.path.join(datadir, "graphite-Ei_130-iqe.h5"))
initdos = hh.load(os.path.join(datadir, "graphite-Ei_300-dos.h5"))
iterdos = sqe2dos.sqe2dos(iqehist,
T=300,
Ecutoff=100.,
elastic_E_cutoff=(-30., 15),
M=12.,
C_ms=0.02,
Ei=130.,
workdir='work-graphite',
initdos=initdos)
for i, dos in enumerate(iterdos):
# print dos
# plot
if interactive:
# print '*' * 70
pylab.errorbar(dos.E, dos.I, dos.E2**.5, label='%d' % i)
path = os.path.join(here, 'expected_results',
'sqe2dos-test2c-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
# 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:
plt.plot(dos.E, dos.I, label='%d' % i)
continue
if not headless:
plt.legend()
plt.show()
print "Intermediate and final results are stored in directory %r" % workdir
if not headless:
print "* Plotting S(Q,E) from $E_i=130$..."
plt.figure()
plot_sqe(iqe_130)
plt.xlim(0, 18)
plt.ylim(-100, 120)
plt.clim(0, 1e-4)
plt.show()
# It is clear here only phonons with $E<120meV$ were measured in this dataset.
print "* Processing and stitching..."
iterdos = sqe2dos.sqe2dos(iqe_130,
T=300,
Ecutoff=100.,
elastic_E_cutoff=(-30., 15),
M=12.,
C_ms=0.02,
Ei=130.,
workdir='work-graphite',
initdos=dos_300)
doslist = list(iterdos)
lastdos = doslist[-1]
# plot the partial DOS
partial_dos = lastdos[(None, 100)]
if not headless:
print "* Plotting the partial DOS from Ei=130 ..."
plt.figure()
plt.plot(partial_dos.E, partial_dos.I)
plt.show()
# plot the final DOS
if not headless: