WIP 2D in 3D -periodic scatsystem
Former-commit-id: e53b6b1f8361efc6c66260e776688b4e941660ad
This commit is contained in:
Marek Nečada
parent
f994514aeb
commit
2b628736f0
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@ -43,6 +43,22 @@ void qpms_scatsystem_set_nthreads(long n) {
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qpms_scatsystem_nthreads_override = n;
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}
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static inline void qpms_ss_ensure_periodic(qpms_scatsys_t *ss) {
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QPMS_ENSURE(ss->lattice_dimension > 0, "This method is applicable only to periodic systems.");
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}
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static inline void qpms_ss_ensure_periodic_a(qpms_scatsys_t *ss, const char *s) {
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QPMS_ENSURE(ss->lattice_dimension > 0, "This method is applicable only to periodic systems. Use %s instead.", s);
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}
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static inline void qpms_ss_ensure_nonperiodic(qpms_scatsys_t *ss) {
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QPMS_ENSURE(ss->lattice_dimension == 0, "This method is applicable only to nonperiodic systems.");
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}
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static inline void qpms_ss_ensure_nonperiodic_a(qpms_scatsys_t *ss, const char *s) {
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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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// ------------ Stupid implementation of qpms_scatsys_apply_symmetry() -------------
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#define MIN(x,y) (((x)<(y))?(x):(y))
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@ -151,6 +167,7 @@ static void process_lattice_bases(qpms_scatsys_t *ss, const qpms_tolerance_spec_
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normsq = cart3_normsq(ss->per->lattice_basis[0]);
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ss->per->unitcell_volume = sqrt(normsq);
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ss->per->reciprocal_basis[0] = cart3_divscale(ss->per->lattice_basis[0], normsq);
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ss->per->eta = 2. / M_2_SQRTPI / ss->per->unitcell_volume;
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} break;
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case 2: {
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// (I) Create orthonormal basis of the plane in which the basis vectors lie
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@ -169,6 +186,7 @@ static void process_lattice_bases(qpms_scatsys_t *ss, const qpms_tolerance_spec_
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// (III) Reduce lattice basis and get reciprocal bases in the 2D plane
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l2d_reduceBasis(b2d[0], b2d[1], &b2d[0], &b2d[1]);
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ss->per->unitcell_volume = l2d_unitcell_area(b2d[0], b2d[1]);
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ss->per->eta = 2. / M_2_SQRTPI / sqrt(ss->per->unitcell_volume);
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cart2_t r2d[2];
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QPMS_ENSURE_SUCCESS(l2d_reciprocalBasis1(b2d[0], b2d[1], &r2d[0], &r2d[1]));
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// (IV) Rotate everything back to the original 3D space.
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@ -185,6 +203,7 @@ static void process_lattice_bases(qpms_scatsys_t *ss, const qpms_tolerance_spec_
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l3d_reduceBasis(ss->per->lattice_basis, ss->per->lattice_basis);
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ss->per->unitcell_volume = fabs(l3d_reciprocalBasis1(ss->per->lattice_basis,
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ss->per->reciprocal_basis));
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ss->per->eta = 2. / M_2_SQRTPI / cbrt(ss->per->unitcell_volume);
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// TODO check unitcell_volume for sanity w.r.t tolerance
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} break;
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default:
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@ -1134,6 +1153,7 @@ complex double *qpms_scatsys_build_translation_matrix_e_full(
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qpms_bessel_t J ///< Bessel function type.
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)
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{
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qpms_ss_ensure_nonperiodic(ss);
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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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@ -1164,7 +1184,50 @@ complex double *qpms_scatsys_build_translation_matrix_e_full(
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return target;
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}
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static inline int qpms_ss_ppair_W32xy(qpms_scatsys_t *ss,
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qpms_ss_pi_t pdest, qpms_ss_pi_t psrc, complex double wavenumber,
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const cart2_t kvector,
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complex double *target, const ptrdiff_t deststride, const ptrdiff_t srcstride,
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qpms_ewald_part parts) {
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const qpms_vswf_set_spec_t *srcspec = qpms_ss_bspec_pi(ss, psrc);
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const qpms_vswf_set_spec_t *destspec = qpms_ss_bspec_pi(ss, pdest);
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// This might be a bit arbitrary, roughly "copied" from Unitcell constructor. TODO review.
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const double maxR = sqrt(ss->per->unitcell_volume) * 32;
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const double maxK = 1024 * 2 * M_PI / maxR;
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return qpms_trans_calculator_get_trans_array_e32_e(ss->c,
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target, NULL /*err*/, destspec, deststride, srcspec, srcstride,
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ss->eta, wavenumber,
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cart3xy2cart2(ss->per->lattice_basis[0]), cart3xy2cart2(ss->per->lattice_basis[1]),
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kvector,
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cart2_substract(cart3xy2cart2(ss->p[pdest].pos), cart3xy2cart2(ss->p[psrc].pos))
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u->maxR, u->maxK, parts);
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}
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complex double *qpms_scatsys_periodic_build_translation_matrix_full(
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complex double *target, const qpms_scatsys_t *ss,
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complex double wavenumber, const cart3_t *wavevector) {
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QPMS_UNTESTED;
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qpms_ss_ensure_periodic(ss);
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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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const ptrdiff_t deststride = ss->fecv_size, srcstride = 1;
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// We have some limitations in the current implementation
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if(ss->lattice_dimension == 2 && // Currently, we can only the xy-plane
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!ss->per->lattice_basis[0].z && !ss->per_lattice_basis[1].z &&
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!wavevector->z) {
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for (qpms_ss_pi_t pd = 0; pd < ss->p_count; ++pd)
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for (qpms_ss_pi_t ps = 0; ps < ss->p_count; ++ps) {
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QPMS_ENSURE_SUCCESS(qpms_ss_ppair_W32xy(ss, pd, ps, wavenumber, cart3xy2cart2(*wavevector),
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target + deststride * ss->fecv_pstarts[pd] + srcstride * ss->fecv_pstarts[ps],
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deststride, srcstride, QPMS_EWALD_FULL));
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}
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} else
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QPMS_NOT_IMPLEMENTED("Only 2D xy-lattices currently supported");
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return target;
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}
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complex double *qpms_scatsysw_build_modeproblem_matrix_full(
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/// Target memory with capacity for ss->fecv_size**2 elements. If NULL, new will be allocated.
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@ -1174,6 +1237,7 @@ complex double *qpms_scatsysw_build_modeproblem_matrix_full(
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{
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const complex double k = ssw->wavenumber;
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const qpms_scatsys_t *ss = ssw->ss;
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qpms_ss_ensure_nonperiodic(ss);
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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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@ -1216,6 +1280,24 @@ complex double *qpms_scatsysw_build_modeproblem_matrix_full(
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return target;
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}
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complex double *qpms_scatsyswk_build_modeproblem_matrix_full(
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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_k_t *sswk
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)
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{
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const qpms_scatsys_at_omega_t *ssw = sswk->ssw;
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const complex double k = ssw->wavenumber;
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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 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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//////////// TODO ////////////////
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QPMS_NOT_IMPLEMENTED("TODO");
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return target;
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}
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// Serial reference implementation.
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complex double *qpms_scatsysw_build_modeproblem_matrix_irrep_packed_serial(
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/// Target memory with capacity for ss->saecv_sizes[iri]**2 elements. If NULL, new will be allocated.
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@ -1225,6 +1307,7 @@ complex double *qpms_scatsysw_build_modeproblem_matrix_irrep_packed_serial(
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)
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{
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const qpms_scatsys_t *ss = ssw->ss;
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qpms_ss_ensure_nonperiodic(ss);
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const complex double k = ssw->wavenumber;
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const size_t packedlen = ss->saecv_sizes[iri];
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if (!packedlen) // THIS IS A BIT PROBLEMATIC, TODO how to deal with empty irreps?
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@ -1335,6 +1418,7 @@ complex double *qpms_scatsysw_build_modeproblem_matrix_irrep_packed_orbitorderR(
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)
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{
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const qpms_scatsys_t *ss = ssw->ss;
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qpms_ss_ensure_nonperiodic(ss);
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const complex double k = ssw->wavenumber;
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const size_t packedlen = ss->saecv_sizes[iri];
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if (!packedlen) // THIS IS A BIT PROBLEMATIC, TODO how to deal with empty irreps?
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@ -1726,6 +1810,7 @@ complex double *qpms_scatsys_build_translation_matrix_e_irrep_packed(
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qpms_bessel_t J
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)
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{
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qpms_ss_ensure_nonperiodic(ss);
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QPMS_UNTESTED;
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const size_t packedlen = ss->saecv_sizes[iri];
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if (!packedlen) // THIS IS A BIT PROBLEMATIC, TODO how to deal with empty irreps?
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@ -1778,6 +1863,7 @@ complex double *qpms_scatsysw_build_modeproblem_matrix_irrep_packed(
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const qpms_scatsys_at_omega_t *ssw, qpms_iri_t iri
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)
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{
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qpms_ss_ensure_nonperiodic(ssw->ss);
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const size_t packedlen = ssw->ss->saecv_sizes[iri];
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if (!packedlen) // THIS IS A BIT PROBLEMATIC, TODO how to deal with empty irreps?
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return target_packed;
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@ -1904,7 +1990,14 @@ void qpms_ss_LU_free(qpms_ss_LU lu) {
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}
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qpms_ss_LU qpms_scatsysw_modeproblem_matrix_full_factorise(complex double *mpmatrix_full,
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int *target_piv, const qpms_scatsys_at_omega_t *ssw) {
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int *target_piv, const qpms_scatsys_at_omega_t *ssw, const qpms_scatsys_at_k_omega_t *sswk) {
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if (sswk) {
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QPMS_ASSERT(sswk->ssw == ssw || !ssw);
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ssw = sswk->ssw;
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QPMS_ASSERT(ssw->ss->lattice_dimension > 0);
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} else {
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QPMS_ASSERT(ssw->ss->lattice_dimension == 0);
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}
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const qpms_scatsys_t *ss = ssw->ss;
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QPMS_ENSURE(mpmatrix_full, "A non-NULL pointer to the pre-calculated mode matrix is required");
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if (!target_piv) QPMS_CRASHING_MALLOC(target_piv, ss->fecv_size * sizeof(int));
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@ -1914,6 +2007,7 @@ qpms_ss_LU qpms_scatsysw_modeproblem_matrix_full_factorise(complex double *mpmat
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lu.a = mpmatrix_full;
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lu.ipiv = target_piv;
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lu.ssw = ssw;
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lu.sswk = sswk;
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lu.full = true;
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lu.iri = -1;
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return lu;
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@ -1922,6 +2016,7 @@ qpms_ss_LU qpms_scatsysw_modeproblem_matrix_full_factorise(complex double *mpmat
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qpms_ss_LU qpms_scatsysw_modeproblem_matrix_irrep_packed_factorise(complex double *mpmatrix_packed,
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int *target_piv, const qpms_scatsys_at_omega_t *ssw, qpms_iri_t iri) {
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QPMS_ENSURE(mpmatrix_packed, "A non-NULL pointer to the pre-calculated mode matrix is required");
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qpms_scatsys_ensure_nonperiodic(ssw->ss);
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size_t n = ssw->ss->saecv_sizes[iri];
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if (!target_piv) QPMS_CRASHING_MALLOC(target_piv, n * sizeof(int));
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QPMS_ENSURE_SUCCESS(LAPACKE_zgetrf(LAPACK_ROW_MAJOR, n, n,
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@ -1938,8 +2033,16 @@ qpms_ss_LU qpms_scatsysw_modeproblem_matrix_irrep_packed_factorise(complex doubl
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qpms_ss_LU qpms_scatsysw_build_modeproblem_matrix_full_LU(
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complex double *target, int *target_piv,
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const qpms_scatsys_at_omega_t *ssw){
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qpms_scatsys_ensure_nonperiodic_a(ssw->ss, "qpms_scatsyswk_build_modeproblem_matrix_full_LU()");
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target = qpms_scatsysw_build_modeproblem_matrix_full(target, ssw);
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return qpms_scatsysw_modeproblem_matrix_full_factorise(target, target_piv, ssw);
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return qpms_scatsysw_modeproblem_matrix_full_factorise(target, target_piv, ssw, NULL);
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}
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qpms_ss_LU qpms_scatsyswk_build_modeproblem_matrix_full_LU(
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complex double *target, int *target_piv,
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const qpms_scatsys_at_omega_k_t *sswk){
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target = qpms_scatsyswk_build_modeproblem_matrix_full(target, sswk);
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return qpms_scatsysw_modeproblem_matrix_full_factorise(target, target_piv, sswk->ssw, sswk);
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}
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qpms_ss_LU qpms_scatsysw_build_modeproblem_matrix_irrep_packed_LU(
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@ -1990,6 +2093,7 @@ beyn_result_t *qpms_scatsys_finite_find_eigenmodes(
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complex double omega_centre, double omega_rr, double omega_ri,
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size_t contour_npoints,
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double rank_tol, size_t rank_sel_min, double res_tol) {
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qpms_ss_ensure_nonperiodic(ss);
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size_t n; // matrix dimension
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if (qpms_iri_is_valid(ss->sym, iri)) {
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n = ss->saecv_sizes[iri];
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@ -146,6 +146,9 @@ typedef struct qpms_scatsys_periodic_info_t {
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* lattice_dimension == 2, a 2D area.
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*/
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double unitcell_volume;
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/// Ewald parameter \f$ \eta \f$.
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double eta;
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} qpms_scatsys_periodic_info_t;
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@ -240,6 +243,7 @@ typedef struct qpms_scatsys_at_omega_t {
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complex double wavenumber; ///< Background medium wavenumber
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} qpms_scatsys_at_omega_t;
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/// Creates a new scatsys by applying a symmetry group onto a "proto-scatsys", copying particles if needed.
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/** In fact, it copies everything except the vswf set specs and qpms_abstract_tmatrix_t instances,
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* so keep them alive until scatsys is destroyed.
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@ -352,6 +356,16 @@ complex double *qpms_scatsys_build_translation_matrix_full(
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complex double k ///< Wave number to use in the translation matrix.
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);
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/// Creates the full \f$ (I - WS) \f$ matrix of the periodic scattering system. NI
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/**
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* \returns \a target on success, NULL on error.
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*/
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complex double *qpms_scatsysw_build_modeproblem_matrix_full(
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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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);
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/// As qpms_scatsys_build_translation_full() but with choice of Bessel function type.
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/** Might be useful for evaluation of cross sections and testing.
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*/
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@ -377,15 +391,6 @@ complex double *qpms_scatsys_build_translation_matrix_e_irrep_packed(
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qpms_bessel_t J
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);
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/// Creates the full \f$ (I - TS) \f$ matrix of the scattering system.
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/**
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* \returns \a target on success, NULL on error.
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*/
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complex double *qpms_scatsysw_build_modeproblem_matrix_full(
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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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);
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/// Creates the mode problem matrix \f$ (I - TS) \f$ directly in the irrep-packed form.
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/**
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* \returns \a target on success, NULL on error.
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@ -420,6 +425,7 @@ complex double *qpms_scatsysw_build_modeproblem_matrix_irrep_packed_serial(
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/// LU factorisation (LAPACKE_zgetrf) result holder.
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typedef struct qpms_ss_LU {
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const qpms_scatsys_at_omega_t *ssw;
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const qpms_scatsys_at_omega_k_t *sswk; ///< Only for periodic systems, otherwise NULL.
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bool full; ///< true if full matrix; false if irrep-packed.
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qpms_iri_t iri; ///< Irrep index if `full == false`.
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/// LU decomposition array.
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@ -429,7 +435,7 @@ typedef struct qpms_ss_LU {
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} qpms_ss_LU;
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void qpms_ss_LU_free(qpms_ss_LU);
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/// Builds an LU-factorised mode/scattering problem \f$ (I - TS) \f$ matrix from scratch.
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/// Builds an LU-factorised mode/scattering problem \f$ (I - TS) \f$ matrix from scratch. Nonperiodic systems only.
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qpms_ss_LU qpms_scatsysw_build_modeproblem_matrix_full_LU(
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complex double *target, ///< Pre-allocated target array. Optional (if NULL, new one is allocated).
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int *target_piv, ///< Pre-allocated pivot array. Optional (if NULL, new one is allocated).
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@ -448,7 +454,8 @@ qpms_ss_LU qpms_scatsysw_build_modeproblem_matrix_irrep_packed_LU(
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qpms_ss_LU qpms_scatsysw_modeproblem_matrix_full_factorise(
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complex double *modeproblem_matrix_full, ///< Pre-calculated mode problem matrix (I-TS). Mandatory.
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int *target_piv, ///< Pre-allocated pivot array. Optional (if NULL, new one is allocated).
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const qpms_scatsys_at_omega_t *ssw
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const qpms_scatsys_at_omega_t *ssw, ///< Must be filled for non-periodic systems.
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const qpms_scatsys_at_omega_k_t *sswk ///< Must be filled for periodic systems, otherwise must be NULL.
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);
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/// Computes LU factorisation of a pre-calculated irrep-packed mode/scattering problem matrix, replacing its contents.
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@ -466,6 +473,50 @@ complex double *qpms_scatsys_scatter_solve(
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qpms_ss_LU ludata ///< Pre-factorised \f$ I - TS \f$ matrix data.
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);
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// ======================= Periodic system -only related stuff =============================
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/// Scattering system at a given frequency and k-vector. Used only with periodic systems.
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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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} qpms_scatsys_at_omega_k_t;
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|
||||
/// Creates the full \f$ (I - WS) \f$ matrix of the periodic scattering system. NI
|
||||
/**
|
||||
* \returns \a target on success, NULL on error.
|
||||
*/
|
||||
complex double *qpms_scatsyswk_build_modeproblem_matrix_full(
|
||||
/// Target memory with capacity for ss->fecv_size**2 elements. If NULL, new will be allocated.
|
||||
complex double *target,
|
||||
const qpms_scatsys_at_omega_k_t *sswk
|
||||
);
|
||||
|
||||
/// Global translation matrix.
|
||||
complex double *qpms_scatsys_periodic_build_translation_matrix_full(
|
||||
/// Target memory with capacity for ss->fecv_size**2 elements. If NULL, new will be allocated.
|
||||
complex double *target,
|
||||
const qpms_scatsys_t *ss,
|
||||
complex double wavenumber, ///< Wave number to use in the translation matrix.
|
||||
const double wavevector[] ///< Wavevector / pseudomomentum in cartesian coordinates.
|
||||
);
|
||||
|
||||
/// Global translation matrix. NI
|
||||
complex double *qpms_scatsyswk_build_translation_matrix_full(
|
||||
/// Target memory with capacity for ss->fecv_size**2 elements. If NULL, new will be allocated.
|
||||
complex double *target,
|
||||
const qpms_scatsys_omega_k_t *sswk
|
||||
);
|
||||
|
||||
|
||||
/// Builds an LU-factorised mode/scattering problem \f$ (I - TS) \f$ matrix from scratch. Periodic systems only.
|
||||
qpms_ss_LU qpms_scatsysw_build_modeproblem_matrix_full_LU(
|
||||
complex double *target, ///< Pre-allocated target array. Optional (if NULL, new one is allocated).
|
||||
int *target_piv, ///< Pre-allocated pivot array. Optional (if NULL, new one is allocated).
|
||||
const qpms_scatsys_at_omega_k_t *sswk
|
||||
);
|
||||
|
||||
// ======================= Periodic system -only related stuff end =========================
|
||||
|
||||
|
||||
/// NOT IMPLEMENTED Dumps a qpms_scatsys_t structure to a file.
|
||||
qpms_errno_t qpms_scatsys_dump(qpms_scatsys_t *ss, char *path);
|
||||
|
|
|
|||
Loading…
Reference in New Issue