def test(self):
from LinearlyInterpolatedDispersion_Example import example
disp = example()
from DWFromDOS_Example import example
dw_calctor = example()
atoms = mccomponentsbp.vector_AtomicScatterer(5)
aa = mcnibp.Vector3_double(1,0,0)
bb = mcnibp.Vector3_double(0,1,0)
cc = mcnibp.Vector3_double(0,0,1)
temperature = 300
Ei = 70
max_omega = 55
max_Q = 12
nMCsteps_to_calc_RARV = 10000
kernel = mccomponentsbp.Phonon_CoherentInelastic_PolyXtal_kernel(
disp, atoms, aa, bb, cc,
dw_calctor,
temperature,
max_omega,
)
return
def phonon_coherentinelastic_singlextal_kernel(
self,
dispersion, dw_calctor,
unitcell,
temperature,
):
# unitcell_vol = unitcell.getVolume()
unitcell_vol = unitcell.lattice.getVolume()
unitcell_vol = float(unitcell_vol)
temperature = float(temperature)
atoms = [ self.atomicscatterer_fromSite( site ) for site in unitcell ]
atom_vector = b.vector_AtomicScatterer(0)
for atom in atoms: atom_vector.append( atom )
deltaV_Jacobi = 0.001
zridd = b.ZRidd(10) # 0.1 - accuracy of velocity (m/s)
rootsfinder = b.FindRootsEvenly(zridd, 2000)
targetregion = b.TargetCone(self.vector3(0,0,0),0)
epsilon = 1.e-10
return b.Phonon_CoherentInelastic_SingleXtal_kernel(
dispersion, atom_vector, unitcell_vol, dw_calctor,
temperature,
deltaV_Jacobi,
rootsfinder, targetregion,
epsilon
)
def test(self):
from LinearlyInterpolatedDispersion_Example import example
disp = example()
from DWFromDOS_Example import example
dw_calctor = example()
atoms = mccomponentsbp.vector_AtomicScatterer(5)
aa = mcnibp.Vector3_double(1, 0, 0)
bb = mcnibp.Vector3_double(0, 1, 0)
cc = mcnibp.Vector3_double(0, 0, 1)
temperature = 300
Ei = 70
max_omega = 55
max_Q = 12
nMCsteps_to_calc_RARV = 10000
kernel = mccomponentsbp.Phonon_CoherentInelastic_PolyXtal_kernel(
disp,
atoms,
aa,
bb,
cc,
dw_calctor,
temperature,
max_omega,
)
return
def phonon_coherentinelastic_polyxtal_kernel(
self,
dispersion, dw_calctor,
unitcell,
temperature, max_omega,
):
# unitcell_vol = unitcell.getVolume()
lattice = unitcell.lattice
base = lattice.base
aa = self.vector3(base[0])
bb = self.vector3(base[1])
cc = self.vector3(base[2])
temperature = float(temperature)
atoms = [ self.atomicscatterer_fromSite( site ) for site in unitcell ]
atom_vector = b.vector_AtomicScatterer(0)
for atom in atoms: atom_vector.append( atom )
return b.Phonon_CoherentInelastic_PolyXtal_kernel(
dispersion, atom_vector, aa, bb, cc,
dw_calctor,
temperature, max_omega,
)
def test(self):
atoms = mccomponentsbp.vector_AtomicScatterer(5)
unitcell_vol = 30
dw_core = 0.1
scattering_xs = absorption_xs = 0
kernel = mccomponentsbp.Phonon_IncoherentElastic_kernel(
atoms,
unitcell_vol,
dw_core,
scattering_xs, absorption_xs,
)
return
def test(self):
atoms = mccomponentsbp.vector_AtomicScatterer(5)
unitcell_vol = 30
dw_core = 0.1
scattering_xs = absorption_xs = 0
kernel = mccomponentsbp.Phonon_IncoherentElastic_kernel(
atoms,
unitcell_vol,
dw_core,
scattering_xs,
absorption_xs,
)
return
def phonon_incoherentelastic_kernel(
self,
unitcell, dw_core,
scattering_xs = 0., absorption_xs = 0.,
):
# unitcell_vol = unitcell.getVolume()
unitcell_vol = unitcell.lattice.getVolume()
unitcell_vol = float(unitcell_vol)
atoms = [ self.atomicscatterer_fromSite( site ) for site in unitcell ]
atom_vector = b.vector_AtomicScatterer(0)
for atom in atoms: atom_vector.append( atom )
return b.Phonon_IncoherentElastic_kernel(
atom_vector, unitcell_vol, dw_core,
scattering_xs, absorption_xs,
)
def test2(self):
'vector<AtomicScatterer>'
atoms = mccomponentsbp.vector_AtomicScatterer(2)
return
def test2(self):
'vector<AtomicScatterer>'
atoms = mccomponentsbp.vector_AtomicScatterer(2)
return
