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WIP T-matrix generators debugging 

Former-commit-id: e3708a28b1fe62522fa45527452d2aa1c37bca49
This commit is contained in:
Marek Nečada 2019-08-12 11:18:25 +03:00
parent 8ec697a1dc
commit 82337ca07f
5 changed files with 34 additions and 14 deletions
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2
qpms/__init__.py
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@ -5,7 +5,7 @@ from .qpms_c import PointGroup, FinitePointGroup, FinitePointGroupElement, Parti
from .qpms_p import *
from .cyquaternions import CQuat, IRot3
from .cybspec import VSWFNorm, BaseSpec
from .cytmatrices import CTMatrix, TMatrixInterpolator
from .cytmatrices import CTMatrix, TMatrixInterpolator, TMatrixGenerator
from .cytranslations import trans_calculator
from .cymaterials import MaterialInterpolator, EpsMu, LorentzDrudeModel, lorentz_drude, EpsMuGenerator
from .cycommon import dbgmsg_enable, dbgmsg_disable, dbgmsg_active, BesselType

12
qpms/cytmatrices.pyx
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@ -231,7 +231,7 @@ cdef class TMatrixGenerator:
raise ValueError("Something went wrong")
return
elif isinstance(arg, BaseSpec): # Make a new CTMatrix
tm = CTMatrix(bspec, None)
tm = CTMatrix(arg, None)
if self.g.function(tm.rawpointer(), omega, self.g.params) != 0:
raise ValueError("Something went wrong")
return tm
@ -243,12 +243,14 @@ cdef class TMatrixGenerator:
def sphere(outside, inside, r):
return TMatrixGenerator(__MieParams(EpsMuGenerator(outside),
EpsMuGenerator(inside), r))
@staticmethod
def sphere_asarc(outside, inside, r, *args, **kwargs):
return TMatrixGenerator(__AxialSymParams(
EpsMuGenerator(outside), EpsMuGenerator(inside),
ArcFunction(__ArcSphere(r)), *args, **kwargs))
@staticmethod
def cylinder(outside, inside, r, h, *args, **kwargs):
return TMatrixGenerator(__AxialSymParams(
EpsMuGenerator(outside), EpsMuGenerator(inside),
ArcFunction(__ArcCylinder(r, h)), *args, **kwargs))
def sphere_asarc(outside, inside, r, h, *args, **kwargs):
return TMatrixGenerator(__AxialSymParams(
EpsMuGenerator(outside), EpsMuGenerator(inside),
ArcFunction(__ArcSphere(r)), *args, **kwargs))

20
qpms/tmatrices.c
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@ -26,8 +26,8 @@
#include <gsl/gsl_integration.h>
// These are quite arbitrarily chosen constants for the quadrature in qpms_tmatrix_axialsym_fill()
#define TMATRIX_AXIALSYM_INTEGRAL_EPSREL (1e-6)
#define TMATRIX_AXIALSYM_INTEGRAL_EPSABS (1e-10)
#define TMATRIX_AXIALSYM_INTEGRAL_EPSREL (1e-5)
#define TMATRIX_AXIALSYM_INTEGRAL_EPSABS (1e-8)
#define HBAR (1.05457162825e-34)
#define ELECTRONVOLT (1.602176487e-19)
@ -511,6 +511,8 @@ complex double *qpms_mie_coefficients_reflection(
/*
* This implementation pretty much copies mie_coefficients() from qpms_p.py, so
* any bugs there should affect this function as well and perhaps vice versa.
*
* Compared to mie_coefficients() from qpms_p.py, this has opposite sign.
*/
QPMS_ENSURE(J_ext != J_scat, "J_ext and J_scat must not be equal. Perhaps you want J_ext = 1 and J_scat = 3 anyways.");
if (!target) QPMS_CRASHING_MALLOC(target, bspec->n * sizeof(complex double));
@ -536,8 +538,8 @@ complex double *qpms_mie_coefficients_reflection(
complex double fi = zi[l]/x_i+dzi;
complex double fs = zs[l]/x_e+dzs;
complex double fe = ze[l]/x_e+dze;
RV[l] = -((-eta_inv_i * fe * zi[l] + eta_inv_e * ze[l] * fi)/(-eta_inv_e * fi * zs[l] + eta_inv_i * zi[l] * fs));
RH[l] = -((-eta_inv_e * fe * zi[l] + eta_inv_i * ze[l] * fi)/(-eta_inv_i * fi * zs[l] + eta_inv_e * zi[l] * fs));
RV[l] = (-eta_inv_i * fe * zi[l] + eta_inv_e * ze[l] * fi)/(-eta_inv_e * fi * zs[l] + eta_inv_i * zi[l] * fs);
RH[l] = (-eta_inv_e * fe * zi[l] + eta_inv_i * ze[l] * fi)/(-eta_inv_i * fi * zs[l] + eta_inv_e * zi[l] * fs);
}
for (size_t i = 0; i < bspec->n; ++i) {
@ -701,6 +703,7 @@ qpms_errno_t qpms_tmatrix_axialsym_fill(
p.z = qpms_waveimpedance(outside);
p.z_in = qpms_waveimpedance(inside);
p.f = shape;
p.bspec = bspec;
const gsl_function f = {tmatrix_axialsym_integrand, (void *) &p};
if (lMaxQR < bspec->lMax) lMaxQR = bspec->lMax;
@ -721,6 +724,7 @@ qpms_errno_t qpms_tmatrix_axialsym_fill(
for(size_t i2 = 0; i2 < bspecQR->n; ++i2) {
// NOTE that the Q', R' matrices are !TRANSPOSED! here because of zgetrs
const size_t iQR = i1 + i2 * bspecQR->n;
double abserr; // gsl_integration_qag() needs this; thrown away for now
qpms_m_t m1, m2;
qpms_l_t l1, l2;
qpms_vswf_type_t t1, t2;
@ -740,26 +744,26 @@ qpms_errno_t qpms_tmatrix_axialsym_fill(
p.btype = QPMS_BESSEL_REGULAR;
p.realpart = true;
QPMS_ENSURE_SUCCESS(gsl_integration_qag(&f, 0, M_PI, epsabs, epsrel,
intlimit, 2, w, &result, NULL));
intlimit, 2, w, &result, &abserr));
R[iQR] = result;
// Im(R')
p.realpart = false;
QPMS_ENSURE_SUCCESS(gsl_integration_qag(&f, 0, M_PI, epsabs, epsrel,
intlimit, 2, w, &result, NULL));
intlimit, 2, w, &result, &abserr));
R[iQR] += I*result;
// Re(Q')
p.btype = QPMS_HANKEL_PLUS;
p.realpart = true;
QPMS_ENSURE_SUCCESS(gsl_integration_qag(&f, 0, M_PI, epsabs, epsrel,
intlimit, 2, w, &result, NULL));
intlimit, 2, w, &result, &abserr));
Q[iQR] = result;
// Im(Q')
p.realpart = false;
QPMS_ENSURE_SUCCESS(gsl_integration_qag(&f, 0, M_PI, epsabs, epsrel,
intlimit, 2, w, &result, NULL));
intlimit, 2, w, &result, &abserr));
Q[iQR] += I*result;
}
}

5
qpms/tmatrices.h
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@ -435,6 +435,11 @@ qpms_arc_function_retval_t qpms_arc_sphere(double theta,
/// Replaces T-matrix contents with those of a particle with \f$ C_\infty \f$ symmetry.
/**
* N.B. currently, this might crash for higher values of lMax (lMax > 5).
* Also, it seems that I am doing something wrong, as the result is accurate for sphere
* with lMax = 1 and for higher l the accuracy decreases.
*/
qpms_errno_t qpms_tmatrix_axialsym_fill(
qpms_tmatrix_t *t, ///< T-matrix whose contents are to be replaced. Not NULL.
complex double omega, ///< Angular frequency.

9
tests/tmatrixgens.py Normal file
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@ -0,0 +1,9 @@
from qpms import *
lMax = 3
spec = BaseSpec(lMax=lMax)
ω = 1.5*eV/ℏ
gensphere_arc = TMatrixGenerator.sphere_asarc(outside=EpsMu(2.3104,1), inside=lorentz_drude['Au'], r=50e-9)
np.diag(gensphere_arc(spec,ω)[...])