"Basis fields" for finite systems.
There seem to be race conditions in the prange'd cython parts.
This commit is contained in:
Marek Nečada
parent
414bee6c9f
commit
1158e116d2
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@ -1286,8 +1286,9 @@ cdef class _ScatteringSystemAtOmega:
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return results.reshape(evalpos.shape)
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@boundscheck(False)
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def scattered_field_basis(self, evalpos, blochvector=None, btyp=QPMS_HANKEL_PLUS):
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def scattered_field_basis(self, evalpos, blochvector=None, particle=None, btyp=QPMS_HANKEL_PLUS):
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# TODO examples
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# FIXME periodic case not implemented
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"""Evaluate scattered field "basis"
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This function enables the evaluation of "scattered" fields
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@ -1301,25 +1302,31 @@ cdef class _ScatteringSystemAtOmega:
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Evaluation points in cartesian coordinates.
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blochvector: array_like or None
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Bloch vector, must be supplied (non-None) for periodic systems, else None.
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particle_index: int or None (default), optional
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A valid particle index; if specified, only the contribution of the given particle
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is evaluated. Not applicable for periodic arrays.
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btyp: BesselType, optional
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Kind of the waves. Defaults to BesselType.HANKEL_PLUS.
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Returns
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-------
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ndarray of complex, with the shape `evalpos.shape[:-1] + (self.fecv_size, 3)`
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ndarray of complex, with the shape `evalpos.shape[:-1] + (n, 3)`
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"Basis" fields at the positions given in `evalpos`, in cartesian coordinates.
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`n` here stays either for `self.fecv_size` (if `particle==None`)
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or `len(self.bspec_pi(particle))`.
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"""
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if(btyp != QPMS_HANKEL_PLUS):
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raise NotImplementedError("Only first kind Bessel function-based fields are supported")
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#if(btyp != QPMS_HANKEL_PLUS): # #TODO, IIRC not supported only for periodic systems
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# raise NotImplementedError("Only first kind Bessel function-based fields are supported")
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cdef qpms_bessel_t btyp_c = BesselType(btyp)
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cdef Py_ssize_t fecv_size = self.fecv_size
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cdef Py_ssize_t basissize = self.fecv_size if particle is None else len(self.bspec_pi(particle))
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cdef qpms_ss_pi_t pi = particle
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evalpos = np.array(evalpos, dtype=float, copy=False)
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if evalpos.shape[-1] != 3:
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raise ValueError("Last dimension of evalpos has to be 3")
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cdef np.ndarray[double,ndim=2] evalpos_a = evalpos.reshape(-1,3)
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cdef np.ndarray[complex, ndim=3] results = np.empty((evalpos_a.shape[0], fecv_size, 3), dtype=complex)
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cdef np.ndarray[complex, ndim=3] results = np.empty((evalpos_a.shape[0], basissize, 3), dtype=complex)
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cdef ccart3_t *res
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res = <ccart3_t *> malloc(fecv_size*sizeof(ccart3_t))
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res = <ccart3_t *> malloc(basissize*sizeof(ccart3_t))
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cdef cart3_t pos
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cdef Py_ssize_t i, j
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with nogil, wraparound(False), parallel():
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@ -1327,14 +1334,24 @@ cdef class _ScatteringSystemAtOmega:
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pos.x = evalpos_a[i,0]
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pos.y = evalpos_a[i,1]
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pos.z = evalpos_a[i,2]
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qpms_scatsysw_scattered_field_basis(res, self.ssw, btyp_c, pos)
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for j in range(fecv_size):
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if particle is None:
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qpms_scatsysw_scattered_field_basis(res, self.ssw, btyp_c, pos)
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else:
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qpms_scatsysw_scattered_field_basis_pi(res, self.ssw, pi, btyp_c, pos)
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for j in range(basissize):
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results[i,j,0] = res[j].x
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results[i,j,1] = res[j].y
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results[i,j,2] = res[j].z
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free(res)
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return results.reshape(evalpos.shape[:-1] + (self.fecv_size, 3))
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return results.reshape(evalpos.shape[:-1] + (basissize, 3))
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def bspec_pi(self, pi):
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return self.ss_pyref.bspec_pi(pi)
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property bspecs:
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def __get__(self):
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return self.ss_pyref.bspecs
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cdef class ScatteringMatrix:
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'''
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@ -709,6 +709,10 @@ cdef extern from "scatsystem.h":
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qpms_bessel_t btyp, cdouble wavenumber, cart3_t where) nogil
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qpms_errno_t qpms_scatsysw_scattered_field_basis(ccart3_t *target, const qpms_scatsys_at_omega_t *ssw,
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qpms_bessel_t btyp, cart3_t where) nogil
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qpms_errno_t qpms_scatsys_scattered_field_basis_pi(ccart3_t *target, const qpms_scatsys_t *ss,
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qpms_ss_pi_t pi, qpms_bessel_t btyp, cdouble wavenumber, cart3_t where) nogil
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qpms_errno_t qpms_scatsysw_scattered_field_basis_pi(ccart3_t *target, const qpms_scatsys_at_omega_t *ssw,
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qpms_ss_pi_t pi, qpms_bessel_t btyp, cart3_t where) nogil
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qpms_errno_t qpms_scatsyswk_scattered_field_basis(ccart3_t *target, const qpms_scatsys_at_omega_k_t *sswk,
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qpms_bessel_t btyp, cart3_t where) nogil
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double qpms_ss_adjusted_eta(const qpms_scatsys_t *ss, cdouble wavenumber, const double *wavevector) nogil
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@ -2043,6 +2043,37 @@ ccart3_t qpms_scatsysw_scattered_E(const qpms_scatsys_at_omega_t *ssw,
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cvf, where);
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}
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qpms_errno_t qpms_scatsys_scattered_field_basis_pi(
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ccart3_t *target,
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const qpms_scatsys_t *ss,
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const qpms_ss_pi_t pi,
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const qpms_bessel_t btyp,
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const complex double k,
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const cart3_t where
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) {
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qpms_ss_ensure_nonperiodic_a(ss, "qpms_scatsyswk_scattered_field_basis()");
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QPMS_UNTESTED;
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const qpms_vswf_set_spec_t *bspec = qpms_ss_bspec_pi(ss, pi);
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csphvec_t *vswfs_sph; //Single particle contributions in spherical coordinates
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QPMS_CRASHING_MALLOC(vswfs_sph, bspec->n * sizeof(*vswfs_sph));
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const cart3_t particle_pos = ss->p[pi].pos;
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const csph_t kr = sph_cscale(k, cart2sph(
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cart3_substract(where, particle_pos)));
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QPMS_ENSURE_SUCCESS(qpms_uvswf_fill(vswfs_sph, bspec, kr, btyp));
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for(size_t i = 0; i < bspec->n; ++i)
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target[i] = csphvec2ccart_csph(vswfs_sph[i], kr);
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free(vswfs_sph);
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return QPMS_SUCCESS;
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}
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qpms_errno_t qpms_scatsysw_scattered_field_basis_pi(
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ccart3_t *target, const qpms_scatsys_at_omega_t *ssw, const qpms_ss_pi_t pi,
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const qpms_bessel_t btyp, const cart3_t where) {
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return qpms_scatsys_scattered_field_basis_pi(target, ssw->ss, pi, btyp,
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ssw->wavenumber, where);
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}
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qpms_errno_t qpms_scatsys_scattered_field_basis(
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ccart3_t *target,
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const qpms_scatsys_t *ss,
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@ -2052,20 +2083,9 @@ qpms_errno_t qpms_scatsys_scattered_field_basis(
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) {
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qpms_ss_ensure_nonperiodic_a(ss, "qpms_scatsyswk_scattered_field_basis()");
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QPMS_UNTESTED;
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csphvec_t *vswfs_sph; //Single particle contributions in spherical coordinates
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QPMS_CRASHING_CALLOC(vswfs_sph, ss->max_bspecn, sizeof(*vswfs_sph));
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for (qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) {
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const qpms_vswf_set_spec_t *bspec = qpms_ss_bspec_pi(ss, pi);
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const cart3_t particle_pos = ss->p[pi].pos;
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const csph_t kr = sph_cscale(k, cart2sph(
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cart3_substract(where, particle_pos)));
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QPMS_ENSURE_SUCCESS(qpms_uvswf_fill(vswfs_sph, bspec, kr, btyp));
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for(size_t i = 0; i < bspec->n; ++i)
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target[ss->fecv_pstarts[pi] + i] = csphvec2ccart_csph(vswfs_sph[i], kr);
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}
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free(vswfs_sph);
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for (qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi)
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QPMS_ENSURE_SUCCESS(qpms_scatsys_scattered_field_basis_pi(
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target + ss->fecv_pstarts[pi], ss, pi, btyp, k, where));
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return QPMS_SUCCESS;
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}
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@ -757,12 +757,77 @@ qpms_errno_t qpms_scatsys_scattered_field_basis(
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cart3_t evalpoint ///< A point \f$ \vect r \f$, at which the field is evaluated.
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);
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/// Evaluates a "basis" for electric field of a given particle at a given point.
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/**
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* This function evaluates all the included VSWFs from a particle in the system, evaluated
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* at a given point.
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*
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* Finite systems only.
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*
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* \see qpms_scatsys_scattered_field_basis() for the whole-array equivalent.
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*
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* \see qpms_scatsysw_scattered_field_basis_pi()
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*/
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qpms_errno_t qpms_scatsys_scattered_field_basis_pi(
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ccart3_t *target, ///< Target array of length at least `qpms_ss_bspec_pi(ssw->ss, pi)->n`
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const qpms_scatsys_t *ss,
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qpms_ss_pi_t pi, ///< Particle index
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qpms_bessel_t typ, ///< Bessel function kind to use (for scattered fields, use QPMS_HANKEL_PLUS).
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complex double wavenumber, ///< Wavenumber of the background medium
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cart3_t evalpoint ///< A point \f$ \vect r \f$, at which the field is evaluated.
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);
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/// Evaluates a "basis" for electric field at a given point.
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/**
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* This function evaluates all the included VSWFs from the particles in the system, evaluated
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* at a given point. Taking a linear combination of these with the coefficients \a scattcoeff_full[]
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* would be equivalent to the result of qpms_scatsysw_scattered_E().
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*
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* Note that this might require a relatively large amount of memory. Depending
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* on the application, qpms_scatsysw_scattered_field_basis_pi() might be a better
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* alternative.
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*
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* \see qpms_scatsysw_scattered_field_basis_pi() for the single-particle equivalent.
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*
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* \see qpms_scatsys_scattered_field_basis()
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*
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* \see qpms_scatsyswk_scattered_field_basis() for periodic systems.
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*
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*/
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qpms_errno_t qpms_scatsysw_scattered_field_basis(
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ccart3_t *target, ///< Target array of length \a ss->fecv_size
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const qpms_scatsys_at_omega_t *ssw,
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qpms_bessel_t typ, ///< Bessel function kind to use (for scattered fields, use QPMS_HANKEL_PLUS).
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cart3_t evalpoint ///< A point \f$ \vect r \f$, at which the field is evaluated.
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);
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/// Evaluates a "basis" for electric field of a given particle at a given point.
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/**
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* This function evaluates all the included VSWFs from a particle in the system, evaluated
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* at a given point.
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*
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* Finite systems only.
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*
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* \see qpms_scatsysw_scattered_field_basis() for the whole-array equivalent.
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*
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* \see qpms_scatsys_scattered_field_basis_pi()
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*/
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qpms_errno_t qpms_scatsysw_scattered_field_basis_pi(
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ccart3_t *target, ///< Target array of length at least `qpms_ss_bspec_pi(ssw->ss, pi)->n`
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const qpms_scatsys_at_omega_t *ssw,
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qpms_ss_pi_t pi, ///< Particle index
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qpms_bessel_t typ, ///< Bessel function kind to use (for scattered fields, use QPMS_HANKEL_PLUS).
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cart3_t evalpoint ///< A point \f$ \vect r \f$, at which the field is evaluated.
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);
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/// Evaluates a "basis" for electric field at a given point.
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/**
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* This function evaluates all the included VSWFs from the particles in the system, evaluated
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* at a given point. Taking a linear combination of these with the coefficients \a scattcoeff_full[]
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* would be equivalent to the result of qpms_scatsysw_scattered_E().
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*
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* \see qpms_scatsysw_scattered_field_basis_pi()
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*
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* \see qpms_scatsys_scattered_field_basis()
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*
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* \see qpms_scatsyswk_scattered_field_basis() for periodic systems.
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