From 803f1525b40bd2b576ddc7c01fe58d0e50acd84e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Marek=20Ne=C4=8Dada?= Date: Wed, 19 Sep 2018 03:12:35 +0000 Subject: [PATCH] Ewald A, B coefficient calculator (for arrays). Former-commit-id: ae5fffb48a91a70dfd89c8caa82914801250dcd3 --- qpms/translations.c | 149 +++++++++++++++++++++++++++++++++++++++++++- qpms/translations.h | 56 +++++++++++++++++ tests/ewaldshift.c | 22 +++++++ 3 files changed, 226 insertions(+), 1 deletion(-) diff --git a/qpms/translations.c b/qpms/translations.c index 423c200..fed2e9f 100644 --- a/qpms/translations.c +++ b/qpms/translations.c @@ -493,6 +493,9 @@ void qpms_trans_calculator_free(qpms_trans_calculator *c) { free(c->A_multipliers); free(c->B_multipliers[0]); free(c->B_multipliers); +#ifdef LATTICESUMS + qpms_ewald32_constants_free(e32c); +#endif #ifdef LATTICESUMS_OLD free(c->hct); #endif @@ -845,7 +848,7 @@ int qpms_trans_calculator_multipliers_B(qpms_normalisation_t norm, complex doubl } qpms_trans_calculator -*qpms_trans_calculator_init (int lMax, qpms_normalisation_t normalisation) { +*qpms_trans_calculator_init (const int lMax, const qpms_normalisation_t normalisation) { assert(lMax > 0); qpms_trans_calculator *c = malloc(sizeof(qpms_trans_calculator)); c->lMax = lMax; @@ -907,6 +910,9 @@ qpms_trans_calculator free(qmaxes); #ifdef LATTICESUMS_OLD c->hct = hankelcoefftable_init(2*lMax+1); +#endif +#ifdef LATTICESUMS32 + c->e32c = qpms_ewald32_constants_init(2 * lMax + 1, /*csphase*/ qpms_normalisation_t_csphase(normalisation)); #endif c->legendre0 = malloc(gsl_sf_legendre_array_n(2*lMax+1) * sizeof(double)); if (gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,2*lMax+1, @@ -1149,6 +1155,147 @@ int qpms_trans_calculator_get_AB_arrays(const qpms_trans_calculator *c, } +#ifdef LATTICESUMS32 + +int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_trans_calculator *c, + complex double * const Adest, double * const Aerr, + complex double * const Bdest, double * const Berr, + const ptrdiff_t deststride, const ptrdiff_t srcstride, + /* qpms_bessel_t J*/ // assume QPMS_HANKEL_PLUS + const double eta, const double k, + const size_t nRpoints, const cart2_t *Rpoints, + const size_t nKpoints, const cart2_t *Kpoinst, + const cart2_t beta, + const cart2_t particle_shift + ) +{ + + const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e32c->lMax); + const qpms_y_t nelem = qpms_lMax2nelem(c->lMax); + const bool doerr = Aerr || Berr; + const bool do_sigma0 = ((particle_shift.x == 0) && (particle_shift.y == 0)); // FIXME ignoring the case where particle_shift equals to lattice vector + + complex double *sigmas_short = malloc(sizeof(complex double)*nelem2_sc); + complex double *sigmas_long = malloc(sizeof(complex double)*nelem2_sc); + complex double *sigmas_total = malloc(sizeof(complex double)*nelem_sc); + double *serr_short, *serr_long, *serr_total; + if(doerr) { + serr_short = malloc(sizeof(double)*nelem2_sc); + serr_long = malloc(sizeof(double)*nelem2_sc); + serr_total = malloc(sizeof(double)*nelem2_sc); + } else serr_short = serr_long = serr_total = NULL; + + int retval; + retval = ewald32_sigma_long_points_and_shift(sigmas_long, serr_long, + c->e32c, eta, k, nKpoints, Kpoints, beta, particle_shift); + if (retval) abort(); + + retval = ewald32_sigma_short_points_and_shift(sigmas_short, serr_short, + c->e32c, eta, k, nRpoints, Rpoints, beta, particle_shift); + if (retval) abort(); + + for(qpms_y_t y = 0; y < nelem2_sc; ++y) + sigmas_total[y] = sigmas_short[y] + sigmas_long[y]; + if (doerr) for(qpms_y_t y = 0; y < nelem2_sc; ++y) + serr_total[y] = serr_short[y] + serr_long[y]; + + complex double sigma0 = 0; double sigma0_err = 0; + if (do_sigma0) { + retval = ewald32_sigma0(&sigma0, &sigma0_err, c->e32c, eta, k); + if(retval) abort(); + const qpms_l_t y = qpms_mn2y_sc(0,0); + sigmas_total[y] += sigma0; + if(doerr) serr_total[y] += sigma0_err; + } + + switch(qpms_normalisation_t_normonly(c->normalisation)) { + case QPMS_NORMALISATION_TAYLOR: + case QPMS_NORMALISATION_POWER: + case QPMS_NORMALISATION_NONE: + { + ptrdiff_t desti = 0, srci = 0; + for (qpms_l_t n = 1; n <= c->lMax; ++n) for (qpms_m_t m = -n; m <= n; ++m) { + for (qpms_l_t nu = 1; nu <= c->lMax; ++nu) for (qpms_m_t mu = -nu; mu <= nu; ++mu){ + const size_t i = qpms_trans_calculator_index_mnmu(c, m, n, mu, nu); + const size_t qmax = c->A_multipliers[i+1] - c->A_multipliers[i] - 1; + complex double Asum, Asumc; ckahaninit(&Asum, &Asumc); + double Asumerr, Asumerrc; if(Aerr) kahaninit(&Asumerr, &Asumerrc); + + const qpms_m_t mu_m = mu - m; + // TODO skip if ... + for(qpms_l_t q = 0; q <= qmax; ++q) { + const qpms_l_t p = n + nu - 2*q; + const qpms_y_t y_sc = qpms_mn2y_sc(mu_m, p); + const complex double multiplier = c->A_multipliers[i][q]; + complex double sigma = sigmas_total[y_sc]; + ckahanadd(&Asum, &Asumc, multiplier * sigma); + if (Aerr) kahanadd(&Asumerr, &Asumerrc, multiplier * serr_total[y_sc]); + } + + *(Adest + deststride * desti + srcstride * srci) = Asum; + if (Aerr) *(Aerr + deststride * desti + srcstride * srci) = Asumerr; + + // TODO skip if ... + complex double Bsum, Bsumc; ckahaninit(&Bsum, &Bsumc); + double Bsumerr, Bsumerrc; if(Berr) kahaninit(&Bsumerr, &Bsumerrc); + for(qpms_l_t q = 0; q <= qmax; ++q) { + const qpms_l_t p_ = n + nu - 2*q + 1; + const qpms_y_t y_sc = qpms_mn2y_sc(mu_m, p_); + const complex double multiplier = c->A_multipliers[i][q-BQ_OFFSET]; + complex double sigma = sigmas_total[y_sc]; + ckahanadd(&Bsum, &Bsumc, multiplier * sigma); + if (Berr) kahanadd(&Bsumerr, &Bsumerrc, multiplier * serr_total[y_sc]); + } + + *(Bdest + deststride * desti + srcstride * srci) = Bsum; + if (Berr) *(Berr + deststride * desti + srcstride * srci) = Bsumerr; + + ++srci; + } + ++desti; + srci = 0; + } + } + break; + default: + abort() + } + + free(sigmas_short); + free(sigmas_long); + free(sigmas_total); + if(doerr) { + free(serr_short); + free(serr_long); + free(serr_total); + } + return 0; +} + +#if 0 +int qpms_trans_calculator_e32_long_points_and_shift(const qpms_trans_calculator *c, + complex double *Adest_long, double *Aerr_long, + complex double *Bdest_long, double *Berr_long, + double eta, double k, double unitcell_area, + size_t npoints, const cart2_t *Kpoints, + cart2_t beta, + cart2_t particle_shift + ) +{ + +} + +int qpms_trans_calculator_e32_short_points_and_shift(const qpms_trans_calculator *c, + complex double *Adest_short, double *Aerr_short, + complex double *Bdest_short, double *Berr_short, + double eta, double k, + size_t npoints, const cart2_t *Rpoints, + cart2_t beta, + cart2_t particle_shift + }; +#endif // 0 +#endif // LATTICESUMS32 + #ifdef LATTICESUMS_OLD int qpms_trans_calculator_get_shortrange_AB_arrays_buf(const qpms_trans_calculator *c, diff --git a/qpms/translations.h b/qpms/translations.h index c1c4f6f..272952c 100644 --- a/qpms/translations.h +++ b/qpms/translations.h @@ -10,6 +10,10 @@ #include "bessels.h" #endif +#ifdef LATTICESUMS32 +#include "ewald.h" +#endif + /* * Argument conventions: @@ -29,6 +33,15 @@ * */ +/* + * r_ge_d argument: + * + * If r_ge_d == true, the translation coefficients are calculated using regular bessel functions, + * regardless of what J argument is. + * + */ + + // TODO replace the xplicit "Taylor" functions with general, // taking qpms_normalisation_t argument. complex double qpms_trans_single_A_Taylor(qpms_m_t m, qpms_l_t n, qpms_m_t mu, qpms_l_t nu, sph_t kdlj, @@ -64,6 +77,10 @@ typedef struct qpms_trans_calculator { // Spherical Bessel function coefficients: // TODO #endif + +#ifdef LATTICESUMS32 + qpms_ewald32_constants_t *e32c; +#endif #ifdef LATTICESUMS_OLD complex double *hct; // Hankel function coefficient table #endif @@ -138,6 +155,45 @@ int qpms_trans_calculator_get_2DFT_longrange_AB_arrays(const qpms_trans_calculat #endif // LATTICESUMS_OLD +#ifdef LATTICESUMS32 +// for the time being there are only those relatively low-level quick&dirty functions +// according to what has been implemented from ewald.h; +// TODO more high-level functions with more advanced lattice generators etc. (after +// the prerequisities from lattices2d.h are implememted) + +#if 0 // NI +int qpms_trans_calculator_e32_long_points_and_shift(const qpms_trans_calculator *c, + complex double *Adest_long, double *Aerr_long, + complex double *Bdest_long, double *Berr_long, + double eta, double k, double unitcell_area, + size_t npoints, const cart2_t *Kpoints, + cart2_t beta, + cart2_t particle_shift + ); + +int qpms_trans_calculator_e32_short_points_and_shift(const qpms_trans_calculator *c, + complex double *Adest_short, double *Aerr_short, + complex double *Bdest_short, double *Berr_short, + double eta, double k, + size_t npoints, const cart2_t *Rpoints, + cart2_t beta, + cart2_t particle_shift + ); +#endif + +int qpms_trans_calculator_e32_both_points_and_shift(const qpms_trans_calculator *c, + complex double *Adest, double *Aerr, + complex double *Bdest, double *Berr, + const ptrdiff_t deststride, const ptrdiff_t srcstride, + const double eta, const double k, + const size_t nRpoints, const cart2_t *Rpoints, + const size_t nKpoints, const cart2_t *Kpoinst, + const cart2_t beta, + const cart2_t particle_shift + ); +#endif //LATTICESUMS32 + + #ifdef QPMS_COMPILE_PYTHON_EXTENSIONS #include diff --git a/tests/ewaldshift.c b/tests/ewaldshift.c index aed80d5..ee12752 100644 --- a/tests/ewaldshift.c +++ b/tests/ewaldshift.c @@ -111,6 +111,28 @@ ewaldtest_triang_params paramslist[] = { { 2, {1.1*0.5,-1.1*0.8}, {0.4,0.25}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL}, { 2, {1.1*0.5,-1.1*0.8}, {0.4,0.25}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + // miniposun + { 3, {3.1*0.5,-3.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + { 3, {3.1*0.5,-3.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + { 3, {3.1*0.5,-3.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + { 3, {3.1*0.5,-3.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + + { 3, {1.1*0.5,-1.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + { 3, {1.1*0.5,-1.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + { 3, {1.1*0.5,-1.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + { 3, {1.1*0.5,-1.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + + { 3, {3.1*0.5,-3.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + { 3, {3.1*0.5,-3.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + { 3, {3.1*0.5,-3.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + { 3, {3.1*0.5,-3.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + + { 3, {1.1*0.5,-1.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + { 3, {1.1*0.5,-1.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + { 3, {1.1*0.5,-1.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + { 3, {1.1*0.5,-1.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL}, + + /*