Adjust eta for each (omega, k) pair to prevent hi-freq breakdown.
This effectively reverts 0b9129, because it does not make to define Ewald parameter for just each frequency after all... Former-commit-id: 6a3df5ecc1eecd6c120a74c70df5b747d593aae3
This commit is contained in:
Marek Nečada
parent
999dc7f72e
commit
14a5c32202
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@ -964,6 +964,13 @@ cdef class _ScatteringSystemAtOmegaK:
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cdef qpms_scatsys_at_omega_k_t *rawpointer(self):
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return &self.sswk
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property eta:
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"""Ewald parameter η"""
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def __get__(self):
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return self.sswk.eta
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def __set__(self, double eta):
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self.sswk.eta = eta
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cdef class _ScatteringSystemAtOmega:
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'''
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Wrapper over the C qpms_scatsys_at_omega_t structure
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@ -1021,6 +1028,7 @@ cdef class _ScatteringSystemAtOmega:
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sswk.sswk.k[0] = k[0]
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sswk.sswk.k[1] = k[1]
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sswk.sswk.k[2] = k[2]
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sswk.eta = qpms_ss_adjusted_eta(self.ssw[0].ss, self.ssw[0].wavenumber, sswk.sswk.k)
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return sswk
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property fecv_size:
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@ -1033,20 +1041,6 @@ cdef class _ScatteringSystemAtOmega:
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def __get__(self): return self.ss_pyref.nirreps
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property wavenumber:
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def __get__(self): return self.ssw[0].wavenumber
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property eta:
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"""Ewald parameter η (only relevant for periodic systems)"""
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def __get__(self):
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self.check_s()
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if self.lattice_dimension:
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return self.ssw[0].eta
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else:
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return None
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def __set__(self, double eta):
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self.check_s()
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if self.lattice_dimension:
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self.ssw[0].eta = eta
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else:
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raise AttributeError("Cannot set Ewald parameter for finite system") # different exception?
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def modeproblem_matrix_full(self, k=None):
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@ -630,7 +630,6 @@ cdef extern from "scatsystem.h":
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cdouble omega
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qpms_epsmu_t medium
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cdouble wavenumber
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double eta
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qpms_scatsys_at_omega_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qpms_finite_group_t *sym,
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cdouble omega, const qpms_tolerance_spec_t *tol)
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qpms_scatsys_at_omega_t *qpms_scatsys_at_omega(const qpms_scatsys_t *ss, cdouble omega)
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@ -688,6 +687,7 @@ cdef extern from "scatsystem.h":
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struct qpms_scatsys_at_omega_k_t:
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const qpms_scatsys_at_omega_t *ssw
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double k[3]
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double eta
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cdouble *qpms_scatsyswk_build_modeproblem_matrix_full(cdouble *target, const qpms_scatsys_at_omega_k_t *sswk)
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cdouble *qpms_scatsys_periodic_build_translation_matrix_full(cdouble *target, const qpms_scatsys_t *ss, cdouble wavenumber, const cart3_t *wavevector, double eta)
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qpms_ss_LU qpms_scatsyswk_build_modeproblem_matrix_full_LU(cdouble *target, int *target_piv, const qpms_scatsys_at_omega_k_t *sswk)
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@ -703,6 +703,8 @@ cdef extern from "scatsystem.h":
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const cdouble *f_excitation_vector_full, cart3_t where)
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ccart3_t qpms_scatsysw_scattered_E__alt(const qpms_scatsys_at_omega_t *ssw, qpms_bessel_t btyp,
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const cdouble *f_excitation_vector_full, cart3_t where)
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double qpms_ss_adjusted_eta(const qpms_scatsys_t *ss, cdouble wavenumber, const double *wavevector);
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cdef extern from "ewald.h":
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struct qpms_csf_result:
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@ -23,6 +23,7 @@
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#include "kahansum.h"
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#include "tolerances.h"
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#include "beyn.h"
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#include "tiny_inlines.h"
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#ifdef QPMS_SCATSYSTEM_USE_OWN_BLAS
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#include "qpmsblas.h"
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@ -31,11 +32,15 @@
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#define SERIAL_ZGEMM cblas_zgemm
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#endif
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#define SQ(x) ((x)*(x))
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#define QPMS_SCATSYS_LEN_RTOL 1e-13
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#define QPMS_SCATSYS_TMATRIX_ATOL 1e-12
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#define QPMS_SCATSYS_TMATRIX_RTOL 1e-12
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// This is used in adjustment of Ewald parameter to avoid high frequency breakdown.
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// Very roughly, the value of 16 should lead to allowing terms containing incomplete Gamma
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// functions with magnitudes around exp(16) == 8.9e6
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static const double QPMS_SCATSYS_EWALD_MAX_EXPONENT = 16.;
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long qpms_scatsystem_nthreads_default = 4;
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long qpms_scatsystem_nthreads_override = 0;
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@ -59,18 +64,23 @@ static inline void qpms_ss_ensure_nonperiodic_a(const qpms_scatsys_t *ss, const
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QPMS_ENSURE(ss->lattice_dimension == 0, "This method is applicable only to nonperiodic systems. Use %s instead.", s);
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}
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// Adjust Ewald parameter to avoid high-frequency breakdown;
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// TODO make this actually do something (other than just copying ss's eta.)
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static inline double ss_adjusted_eta(const qpms_scatsys_t *ss, complex double omega) {
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// Adjust Ewald parameter to avoid high-frequency breakdown
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double qpms_ss_adjusted_eta(const qpms_scatsys_t *ss, complex double wavenumber, const double k[3]) {
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qpms_ss_ensure_periodic(ss);
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return ss->per.eta;
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const double eta_default = ss->per.eta;
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// FIXME here we silently assume that k lies in the first Brillioun zone, we should ensure that.
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const double k2 = k[0]*k[0] + k[1]*k[1] + k[2] * k[2];
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const double kappa2 = SQ(cabs(wavenumber)); // maybe creal would be enough
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if(kappa2 < k2) // This should happen only for pretty low frequencies
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return eta_default;
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const qpms_l_t maxj = ss->c->lMax; // Based on ewald.c:301, note that VSWF (c's) lMax is already half of corresponding translation matrix Ewald factors' (c->e3c's) lMax
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const double mina = 0.5 * (ss->lattice_dimension - 1) - maxj; // minimum incomplete Gamma first argument, based on ewald.c:301; CHECKME whether this is fine also for 3D lattice
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const double eta_min = sqrt(fabs((kappa2 - k2) * (mina - 1.) / QPMS_SCATSYS_EWALD_MAX_EXPONENT));
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return MAX(eta_default, eta_min);
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}
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// ------------ Stupid implementation of qpms_scatsys_apply_symmetry() -------------
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#define MIN(x,y) (((x)<(y))?(x):(y))
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#define MAX(x,y) (((x)>(y))?(x):(y))
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// The following functions are just to make qpms_scatsys_apply_symmetry more readable.
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// They are not to be used elsewhere, as they do not perform any array capacity checks etc.
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@ -549,8 +559,6 @@ qpms_scatsys_at_omega_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig,
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ss->c = qpms_trans_calculator_init(lMax, normalisation);
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ssw->eta = ss->lattice_dimension ? ss_adjusted_eta(ss, omega) : NAN;
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return ssw;
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}
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@ -604,7 +612,6 @@ qpms_scatsys_at_omega_t *qpms_scatsys_at_omega(const qpms_scatsys_t *ss,
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ssw->ss = ss;
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ssw->medium = qpms_epsmu_generator_eval(ss->medium, omega);
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ssw->wavenumber = qpms_wavenumber(omega, ssw->medium);
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ssw->eta = ss->lattice_dimension ? ss_adjusted_eta(ss, omega) : NAN;
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QPMS_CRASHING_CALLOC(ssw->tm, ss->tm_count, sizeof(*ssw->tm));
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qpms_tmatrix_t **tmatrices_preop;
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QPMS_CRASHING_CALLOC(tmatrices_preop, ss->tmg_count, sizeof(*tmatrices_preop));
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@ -1167,7 +1174,7 @@ complex double *qpms_scatsyswk_build_translation_matrix_full(
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const qpms_scatsys_t *ss = ssw->ss;
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qpms_ss_ensure_periodic(ss);
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const cart3_t k_cart3 = cart3_from_double_array(sswk->k);
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return qpms_scatsys_periodic_build_translation_matrix_full(target, ss, wavenumber, &k_cart3, ssw->eta);
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return qpms_scatsys_periodic_build_translation_matrix_full(target, ss, wavenumber, &k_cart3, sswk->eta);
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}
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complex double *qpms_scatsys_build_translation_matrix_e_full(
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@ -1247,8 +1254,12 @@ complex double *qpms_scatsys_periodic_build_translation_matrix_full(
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complex double wavenumber, const cart3_t *wavevector, double eta) {
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QPMS_UNTESTED;
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qpms_ss_ensure_periodic(ss);
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if (eta == 0 || isnan(eta))
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eta = ss->per.eta;
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if (eta == 0 || isnan(eta)) {
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double tmp[3];
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cart3_to_double_array(tmp, *wavevector);
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eta = qpms_ss_adjusted_eta(ss, wavenumber, tmp);
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}
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const size_t full_len = ss->fecv_size;
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if(!target)
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QPMS_CRASHING_MALLOC(target, SQ(full_len) * sizeof(complex double));
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@ -1273,7 +1284,8 @@ static inline complex double *qpms_scatsysw_scatsyswk_build_modeproblem_matrix_f
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/// Target memory with capacity for ss->fecv_size**2 elements. If NULL, new will be allocated.
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complex double *target,
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const qpms_scatsys_at_omega_t *ssw,
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const double k[] // NULL if non-periodic
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const double k[], // NULL if non-periodic
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const double eta // ignored if non-periodic
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)
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{
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const complex double wavenumber = ssw->wavenumber;
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@ -1307,7 +1319,7 @@ static inline complex double *qpms_scatsysw_scatsyswk_build_modeproblem_matrix_f
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} else { // periodic case
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QPMS_ENSURE_SUCCESS(qpms_ss_ppair_W(ss, piR, piC, wavenumber, k,
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tmp /*target*/, bspecC->n /*deststride*/, 1 /*srcstride*/,
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QPMS_EWALD_FULL, ssw->eta));
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QPMS_EWALD_FULL, eta));
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}
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cblas_zgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans,
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@ -1334,14 +1346,14 @@ complex double *qpms_scatsysw_build_modeproblem_matrix_full(
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complex double *target, const qpms_scatsys_at_omega_t *ssw) {
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qpms_ss_ensure_nonperiodic_a(ssw->ss, "qpms_scatsyswk_build_modeproblem_matrix_full()");
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return qpms_scatsysw_scatsyswk_build_modeproblem_matrix_full(
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target, ssw, NULL);
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target, ssw, NULL, NAN);
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}
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complex double *qpms_scatsyswk_build_modeproblem_matrix_full(
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complex double *target, const qpms_scatsys_at_omega_k_t *sswk)
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{
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qpms_ss_ensure_periodic_a(sswk->ssw->ss, "qpms_scatsysw_build_modeproblem_matrix_full()");
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return qpms_scatsysw_scatsyswk_build_modeproblem_matrix_full(target, sswk->ssw, sswk->k);
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return qpms_scatsysw_scatsyswk_build_modeproblem_matrix_full(target, sswk->ssw, sswk->k, sswk->eta);
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}
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@ -2246,7 +2258,8 @@ static int qpms_scatsys_periodic_eval_Beyn_ImTW(complex double *target,
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QPMS_ENSURE(ssw != NULL, "qpms_scatsys_at_omega() returned NULL");
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qpms_scatsys_at_omega_k_t sswk = {
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.ssw = ssw,
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.k = {p->k[0], p->k[1], p->k[2]}
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.k = {p->k[0], p->k[1], p->k[2]},
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.eta = qpms_ss_adjusted_eta(p->ss, ssw->wavenumber, p->k)
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};
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QPMS_ASSERT(m == p->ss->fecv_size);
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QPMS_ENSURE(NULL !=
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@ -246,7 +246,6 @@ typedef struct qpms_scatsys_at_omega_t {
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complex double omega; ///< Angular frequency
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qpms_epsmu_t medium; ///< Background medium optical properties at the given frequency
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complex double wavenumber; ///< Background medium wave number
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double eta; ///< Ewald parameter \f$ \eta \f$.
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} qpms_scatsys_at_omega_t;
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@ -489,6 +488,7 @@ complex double *qpms_scatsys_scatter_solve(
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typedef struct qpms_scatsys_at_omega_k_t {
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const qpms_scatsys_at_omega_t *ssw;
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double k[3]; ///< The k-vector's cartesian coordinates.
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double eta; ///< Ewald parameter η.
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} qpms_scatsys_at_omega_k_t;
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/// Creates the full \f$ (I - WS) \f$ matrix of the periodic scattering system.
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@ -769,6 +769,10 @@ ccart3_t qpms_scatsysw_scattered_E__alt(
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cart3_t evalpoint ///< A point \f$ \vect r \f$, at which the field is evaluated.
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);
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/// Adjusted Ewadl parameter to avoid high-frequency breakdown.
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// TODO DOC
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double qpms_ss_adjusted_eta(const qpms_scatsys_t *ss, complex double wavenumber, const double wavevector[3]);
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#if 0
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/** Evaluates partial scattered fields (corresponding to a given irrep-reduced excitation vector)
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* at a given point.
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