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Make the additional Drude-Lorentz parameters available from Python 

Former-commit-id: f08c96459c7cfd07b2adbf4670de59b1ce0b6ea1
This commit is contained in:
Marek Nečada 2019-11-06 11:57:04 +02:00
parent 493ba079e2
commit cc9dbb6cc5
3 changed files with 53 additions and 4 deletions
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21
qpms/cymaterials.pxd
View File

@ -1,5 +1,18 @@
from .qpms_cdefs cimport qpms_permittivity_interpolator_t, qpms_epsmu_generator_t, qpms_epsmu_t, qpms_ldparams_t
cdef extern from "materials.h":
const qpms_ldparams_t *const QPMS_LDPARAMS_AG
const qpms_ldparams_t *const QPMS_LDPARAMS_AU
const qpms_ldparams_t *const QPMS_LDPARAMS_CU
const qpms_ldparams_t *const QPMS_LDPARAMS_AL
const qpms_ldparams_t *const QPMS_LDPARAMS_CR
const qpms_ldparams_t *const QPMS_LDPARAMS_TI
const qpms_ldparams_t *const QPMS_LDPARAMS_BE
const qpms_ldparams_t *const QPMS_LDPARAMS_NI
const qpms_ldparams_t *const QPMS_LDPARAMS_PD
const qpms_ldparams_t *const QPMS_LDPARAMS_PT
const qpms_ldparams_t *const QPMS_LDPARAMS_W
cdef class MaterialInterpolator:
cdef qpms_permittivity_interpolator_t *interp
cdef readonly double omegamin
@ -18,6 +31,14 @@ cdef class LorentzDrudeModel:
cdef inline void *rawpointer(self):
return <void *>(self.params)
cdef class _CLorentzDrudeModel:
''' Drude-Lorentz parameters initialised from raw C structure. Private, do not use. '''
cdef const qpms_ldparams_t *params
cdef inline void *rawpointer(self):
return <void *>(self.params)
@staticmethod
cdef link(const qpms_ldparams_t *params) # The actual constructor
cdef class EpsMuGenerator:
cdef qpms_epsmu_generator_t g
cdef object holder

34
qpms/cymaterials.pyx
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@ -68,20 +68,46 @@ cdef class LorentzDrudeModel:
def __call__(self, omega):
return qpms_lorentzdrude_eps(omega, self.params)
cdef class _CLorentzDrudeModel:
def __cinit__(self):
"Do not use directly. Do not use from Python. Use the link() method instead."
pass
@staticmethod
cdef link(const qpms_ldparams_t *params):
self = _CLorentzDrudeModel()
self.params = params
return self
def __call__(self, omega):
return qpms_lorentzdrude_eps(omega, self.params)
cdef double eh = eV/hbar
# Some basic Lorentz-Drude parameters
lorentz_drude = {
'Au' :
'Au_py' : # This should give the same results as 'Au'; to be removed.
LorentzDrudeModel(1, 9.03*eh,
(0.76, 0.024, 0.01, 0.071, 0.601, 4.384),
(0, 0.415*eh, 0.83*eh, 2.969*eh, 4.304*eh, 13.32*eh),
(0.053*eh, 0.241*eh, 0.345*eh, 0.87*eh, 2.494*eh, 2.214*eh)),
'Ag' :
'Ag_py' : # This should give the same results as 'Ag'; to be removed.
LorentzDrudeModel(1, 9.01*eh,
(0.84, 0.065,0.124, 0.111, 0.840, 5.646),
(0, 0.816*eh,4.481*eh, 8.185*eh, 9.083*eh, 20.29*eh),
(0.053*eh, 3.886*eh, 0.452*eh,0.065*eh, 0.916*eh, 2.419*eh)),
'Au' : _CLorentzDrudeModel.link(QPMS_LDPARAMS_AU),
'Ag' : _CLorentzDrudeModel.link(QPMS_LDPARAMS_AG),
'Cu' : _CLorentzDrudeModel.link(QPMS_LDPARAMS_CU),
'Al' : _CLorentzDrudeModel.link(QPMS_LDPARAMS_AL),
'Cr' : _CLorentzDrudeModel.link(QPMS_LDPARAMS_CR),
'Ti' : _CLorentzDrudeModel.link(QPMS_LDPARAMS_TI),
'Be' : _CLorentzDrudeModel.link(QPMS_LDPARAMS_BE),
'Ni' : _CLorentzDrudeModel.link(QPMS_LDPARAMS_NI),
'Pd' : _CLorentzDrudeModel.link(QPMS_LDPARAMS_PD),
'Pt' : _CLorentzDrudeModel.link(QPMS_LDPARAMS_PT),
'W' : _CLorentzDrudeModel.link(QPMS_LDPARAMS_W),
}
cdef qpms_epsmu_t python_epsmu_generator(cdouble omega, const void *params):
@ -100,6 +126,10 @@ cdef class EpsMuGenerator:
self.holder = what
self.g.function = qpms_lorentzdrude_epsmu_g
self.g.params = (<LorentzDrudeModel?>self.holder).rawpointer()
elif isinstance(what, _CLorentzDrudeModel):
self.holder = what
self.g.function = qpms_lorentzdrude_epsmu_g
self.g.params = (<_CLorentzDrudeModel?>self.holder).rawpointer()
elif isinstance(what, MaterialInterpolator):
self.holder = what
self.g.function = qpms_permittivity_interpolator_epsmu_g

2
qpms/qpms_cdefs.pxd
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@ -397,8 +397,6 @@ cdef extern from "materials.h":
double omega_p
size_t n
qpms_ldparams_triple_t data[0]
const qpms_ldparams_t *const QPMS_LDPARAMS_AG
const qpms_ldparams_t *const QPMS_LDPARAMS_AU
cdouble qpms_lorentzdrude_eps(cdouble, const qpms_ldparams_t *)
cdef extern from "tmatrices.h":