def test3(self):
'LinearlyInterpolatedDispersion_3D'
import mccomponents.sample.phonon.bindings as bindings
b = bindings.get('BoostPython')
nAtoms = 2
nBranches = 3 * nAtoms
nQx = 10
nQy = 12
nQz = 14
Qaxes = [
([1, 1, 0], nQx),
([1, 0, 1], nQy),
([0, 1, 1], nQz),
]
import histogram as H
qx = H.axis('qx', H.arange(0, 1 + 1e-10, 1. / (nQx - 1)))
qy = H.axis('qy', H.arange(0, 1 + 1e-10, 1. / (nQy - 1)))
qz = H.axis('qz', H.arange(0, 1 + 1e-10, 1. / (nQz - 1)))
br = H.axis('branchId', range(nBranches))
atoms = H.axis('atomId', range(nAtoms))
pols = H.axis('polId', range(3))
realimags = H.axis('realimagId', range(2))
eps = H.histogram('eps', [qx, qy, qz, br, atoms, pols, realimags],
fromfunction=lambda qx, qy, qz, br, atom, pol,
realimag: qx + qy + qz + br + atom + pol + realimag)
e = H.histogram('e', [qx, qy, qz, br],
fromfunction=lambda qx, qy, qz, br: qx + qy + qz + br)
disp = b.linearlyinterpolateddispersion_3d(nAtoms, Qaxes, eps.I, e.I)
Q = b.vector3
# XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
# these tests failed because we are not doing interpolation
# right now since we don't have a good way to do
# it for the polarization vectors.
# right now we just take the value of the closest vertex.
checkDiff = self.assertAlmostEqual
def checkDiff(a, b):
print a, b
checkDiff(disp.energy(0, Q(0, 0, 0)), 0)
checkDiff(disp.energy(0, Q(1 - 1e-5, 1 - 1e-5, 0)), 1 - 1e-5)
checkDiff(disp.energy(0, Q(0.5, 0.5, 0)), 0.5)
checkDiff(disp.energy(0, Q(0.5, 0, 0.5)), 0.5)
checkDiff(disp.energy(0, Q(0, 0.5, 0.5)), 0.5)
checkDiff(disp.energy(0, Q(0.5, 0.5, 1 - 1e-10)), 1)
return
def test3(self):
'LinearlyInterpolatedDispersion_3D'
import mccomponents.sample.phonon.bindings as bindings
b = bindings.get('BoostPython')
nAtoms = 2
nBranches = 3 * nAtoms
nQx = 10; nQy = 12; nQz = 14
Qaxes = [ ([1,1,0], nQx),
([1,0,1], nQy),
([0,1,1], nQz),
]
import histogram as H
qx = H.axis('qx', H.arange(0, 1+1e-10, 1./(nQx-1)))
qy = H.axis('qy', H.arange(0, 1+1e-10, 1./(nQy-1)))
qz = H.axis('qz', H.arange(0, 1+1e-10, 1./(nQz-1)))
br = H.axis('branchId', range(nBranches))
atoms = H.axis('atomId', range(nAtoms))
pols = H.axis('polId', range(3))
realimags = H.axis('realimagId', range(2))
eps = H.histogram(
'eps', [qx,qy,qz,br,atoms,pols,realimags],
fromfunction = lambda qx,qy,qz,br,atom,pol,realimag: qx+qy+qz+br+atom+pol+realimag)
e = H.histogram(
'e', [qx,qy,qz,br],
fromfunction = lambda qx,qy,qz,br: qx+qy+qz+br)
disp = b.linearlyinterpolateddispersion_3d(nAtoms, Qaxes, eps.I, e.I)
Q = b.vector3
# XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
# these tests failed because we are not doing interpolation
# right now since we don't have a good way to do
# it for the polarization vectors.
# right now we just take the value of the closest vertex.
checkDiff = self.assertAlmostEqual
def checkDiff(a, b):
print a,b
checkDiff(disp.energy(0, Q(0,0,0)), 0)
checkDiff(disp.energy(0, Q(1-1e-5,1-1e-5,0)), 1-1e-5)
checkDiff(disp.energy(0, Q(0.5,0.5,0)), 0.5)
checkDiff(disp.energy(0, Q(0.5,0,0.5)), 0.5)
checkDiff(disp.energy(0, Q(0,0.5,0.5)), 0.5)
checkDiff(disp.energy(0, Q(0.5,0.5,1-1e-10)), 1)
return
def test(self):
nQs = 20
Qx_axis = mccomponentsbp.LinearlyInterpolatableAxis_dbl(-10, 1., nQs)
Qy_axis = mccomponentsbp.LinearlyInterpolatableAxis_dbl(-10, 1., nQs)
Qz_axis = mccomponentsbp.LinearlyInterpolatableAxis_dbl(-10, 1., nQs)
nAtoms = 5
nDims = 3
nBranches = nAtoms * nDims
import numpy
eps_data = numpy.zeros(
(nQs + 1, nQs + 1, nQs + 1, nBranches, nAtoms, nDims, 2),
dtype=numpy.double)
E_data = numpy.zeros((nQs + 1, nQs + 1, nQs + 1, nBranches),
dtype=numpy.double)
from mccomponents.sample.phonon.bindings import get
binding = get('BoostPython')
eps_arr = binding.ndarray(eps_data)
E_arr = binding.ndarray(E_data)
disp = mccomponentsbp.LinearlyInterpolatedDispersionOnGrid_3D_dblarrays(
nAtoms, Qx_axis, Qy_axis, Qz_axis, eps_arr, E_arr)
return
def example():
nQs = 25
Qx_axis = mccomponentsbp.LinearlyInterpolatableAxis_dbl( -12, 1., nQs )
Qy_axis = mccomponentsbp.LinearlyInterpolatableAxis_dbl( -12, 1., nQs )
Qz_axis = mccomponentsbp.LinearlyInterpolatableAxis_dbl( -12, 1., nQs )
nAtoms = 5
nDims = 3
nBranches = nAtoms*nDims
import numpy
eps_data = numpy.zeros(
( nQs+1, nQs+1, nQs+1, nBranches, nAtoms, nDims, 2 ),
dtype = numpy.double)
E_data = numpy.zeros(
( nQs+1, nQs+1, nQs+1, nBranches ),
dtype = numpy.double)
from mccomponents.sample.phonon.bindings import get
binding = get('BoostPython')
eps_arr = binding.ndarray( eps_data )
E_arr = binding.ndarray( E_data )
disp = mccomponentsbp.LinearlyInterpolatedDispersionOnGrid_3D_dblarrays(
nAtoms, Qx_axis, Qy_axis, Qz_axis, eps_arr, E_arr )
return disp
eps = H.histogram('eps', [qx, qy, qz, br, atoms, pols, realimags])
eps.I[:] = 1
e = H.histogram(
'e',
[qx, qy, qz, br],
fromfunction=lambda qx, qy, qz, br:
(qx * qx + qy * qy + qz * qz) / 3. * 50,
)
disp = b.linearlyinterpolateddispersion_3d(nAtoms, Qaxes, eps.I, e.I)
disp = b.periodicdispersion(disp, ((1, 0, 0), (0, 1, 0), (0, 0, 1)))
return disp
import mccomponents.sample.phonon.bindings as bindings
b = bindings.get('BoostPython')
import numpy as N
def pysuite():
suite1 = unittest.makeSuite(TestCase)
return unittest.TestSuite((suite1, ))
def main():
#debug.activate()
#journal.debug("CompositeNeutronScatterer_Impl").activate()
#journal.debug('phonon_coherent_inelastic_polyxtal_kernel').activate()
pytests = pysuite()
alltests = unittest.TestSuite((pytests, ))
def makeDW():
nsampling = 100
return b.dwfromDOS(mkDOS(), mass, temperature, nsampling)
def makeDispersion():
from mccomponents.sample.phonon import periodicdispersion_fromidf
disp = periodicdispersion_fromidf(dispersion_dir)
from mccomponents.homogeneous_scatterer import kernelEngine, scattererEngine
disp = scattererEngine(disp)
return disp
import mccomponents.sample.phonon.bindings as bindings
b = bindings.get('BoostPython')
from mcstas2.pyre_support._component_interfaces.monitors.IQE_monitor import get_histogram
import numpy as N
def pysuite():
TestCase.interactive = True
suite1 = unittest.makeSuite(TestCase)
return unittest.TestSuite( (suite1,) )
def main():
#debug.activate()
#journal.debug("CompositeNeutronScatterer_Impl").activate()
#journal.debug('phonon_coherent_inelastic_polyxtal_kernel').activate()
# {LicenseText}
#
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
#
import unittestX as unittest
import journal
debug = journal.debug( "BoostPython_TestCase" )
warning = journal.warning( "BoostPython_TestCase" )
from mccomponents.sample.phonon.bindings import get
bp = get('BoostPython')
class TestCase(unittest.TestCase):
def test1(self):
'linearlyinterpolateddos'
import numpy as N
Z = N.zeros( 50 )
area = 0
for i in range(50):
Z[i] = i*i
area += Z[i]
continue
dos = bp.linearlyinterpolateddos(0, 1., 50, Z )
# (C) 2007 All Rights Reserved
#
# {LicenseText}
#
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
#
import unittestX as unittest
import journal
debug = journal.debug("BoostPython_TestCase")
warning = journal.warning("BoostPython_TestCase")
from mccomponents.sample.phonon.bindings import get
bp = get('BoostPython')
class TestCase(unittest.TestCase):
def test1(self):
'linearlyinterpolateddos'
import numpy as N
Z = N.zeros(50)
area = 0
for i in range(50):
Z[i] = i * i
area += Z[i]
continue
dos = bp.linearlyinterpolateddos(0, 1., 50, Z)
self.assertAlmostEqual(dos(3), 3.**2 / area)
return
def makeDispersion():
from mccomponents.sample.phonon import periodicdispersion_fromidf
disp = periodicdispersion_fromidf("phonon-dispersion-fccNi-primitive-reciprocal-unitcell")
from mccomponents.homogeneous_scatterer import kernelEngine, scattererEngine
disp = scattererEngine(disp)
return disp
import numpy as N
import mccomponents.sample.phonon.bindings as bindings
bp = bindings.get("BoostPython")
def pysuite():
suite1 = unittest.makeSuite(TestCase)
return unittest.TestSuite((suite1,))
def main():
# debug.activate()
journal.debug("periodicdispersion_3d").activate()
pytests = pysuite()
alltests = unittest.TestSuite((pytests,))
res = unittest.TextTestRunner(verbosity=2).run(alltests)
import sys