Free unfinished PGens from Ewald sums.
Also replace some bare `if (xxx) abort();` with `QPMS_ENSURE_SUCCESS(xxx)`. Former-commit-id: d4712292fe0f9fb397cf3a490131bcb37d542fa6
This commit is contained in:
Marek Nečada
parent
7e74cb100c
commit
c7f2e32ee4
12
qpms/ewald.h
12
qpms/ewald.h
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@ -178,6 +178,12 @@ int ewald3_sigma_short(
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/** Ignored apart from asserts and possible optimisations, as the SR formula stays the same. */
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const LatticeDimensionality latdim,
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/// Lattice point generator for the direct Bravais lattice.
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/** There is a possibility that the whole PGen is not consumed
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* (this might happen if the summand start to be consistently smaller
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* than the (partial) sums * DBL_EPSILON.
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* In such case, it is the responsibility of the caller to deallocate
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* the generator.
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*/
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PGen *pgen_R,
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/// Indicates whether pgen_R already generates shifted points.
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/** If false, the behaviour corresponds to the old ewald32_sigma_short_points_and_shift(),
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@ -204,6 +210,12 @@ int ewald3_sigma_long( // calls ewald3_21_sigma_long or ewald3_3_sigma_long, dep
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/// Lattice dimensionality.
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const LatticeDimensionality latdim,
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/// Lattice point generator for the reciprocal lattice.
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/** There is a possibility that the whole PGen is not consumed
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* (this might happen if the summand start to be consistently smaller
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* than the (partial) sums * DBL_EPSILON.
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* In such case, it is the responsibility of the caller to deallocate
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* the generator.
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*/
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PGen *pgen_K,
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/// Indicates whether pgen_K already generates shifted points.
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/** If false, the behaviour corresponds to the old ewald32_sigma_long_points_and_shift(),
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@ -10,7 +10,6 @@
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#include "tiny_inlines.h"
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#include "assert_cython_workaround.h"
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#include "kahansum.h"
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#include <stdlib.h> //abort()
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#include <gsl/gsl_sf_coupling.h>
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#include "qpms_error.h"
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#include "normalisation.h"
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@ -145,13 +144,13 @@ complex double qpms_trans_single_A(qpms_normalisation_t norm,
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double a1q[qmax+1];
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int err;
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gaunt_xu(-m,n,mu,nu,qmax,a1q,&err);
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QPMS_ENSURE_SUCCESS(err);
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double a1q0 = a1q[0];
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if (err) abort();
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double leg[gsl_sf_legendre_array_n(n+nu)];
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if (gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,n+nu,costheta,-1,leg)) abort();
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QPMS_ENSURE_SUCCESS(gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,n+nu,costheta,-1,leg));
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complex double bes[n+nu+1];
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if (qpms_sph_bessel_fill(J, n+nu, kdlj.r, bes)) abort();
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QPMS_ENSURE_SUCCESS(qpms_sph_bessel_fill(J, n+nu, kdlj.r, bes));
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complex double sum = 0;
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for(int q = 0; q <= qmax; ++q) {
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int p = n+nu-2*q;
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@ -219,16 +218,18 @@ complex double qpms_trans_single_B(qpms_normalisation_t norm,
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a2q0 = 1;
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}
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else {
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gaunt_xu(-m-1,n+1,mu+1,nu,q2max,a2q,&err); if (err) abort();
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gaunt_xu(-m-1,n+1,mu+1,nu,q2max,a2q,&err);
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QPMS_ENSURE_SUCCESS(err);
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a2q0 = a2q[0];
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}
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gaunt_xu(-m,n+1,mu,nu,Qmax,a3q,&err); if (err) abort();
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gaunt_xu(-m,n+1,mu,nu,Qmax,a3q,&err);
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QPMS_ENSURE_SUCCESS(err);
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a3q0 = a3q[0];
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double leg[gsl_sf_legendre_array_n(n+nu+1)];
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if (gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,n+nu+1,costheta,-1,leg)) abort();
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QPMS_ENSURE_SUCCESS(gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,n+nu+1,costheta,-1,leg));
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complex double bes[n+nu+2];
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if (qpms_sph_bessel_fill(J, n+nu+1, kdlj.r, bes)) abort();
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QPMS_ENSURE_SUCCESS(qpms_sph_bessel_fill(J, n+nu+1, kdlj.r, bes));
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complex double sum = 0;
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for (int q = 0; q <= realQmax; ++q) {
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@ -317,7 +318,7 @@ static void qpms_trans_calculator_multipliers_A(
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double a1q[qmax+1];
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int err;
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gaunt_xu(-m,n,mu,nu,qmax,a1q,&err);
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if (err) abort();
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QPMS_ENSURE_SUCCESS(err);
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double a1q0 = a1q[0];
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double normlogfac = qpms_trans_normlogfac(norm,m,n,mu,nu);
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@ -502,8 +503,8 @@ qpms_trans_calculator
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c->e3c = qpms_ewald3_constants_init(2 * lMax + 1, /*csphase*/ qpms_normalisation_t_csphase(normalisation));
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#endif
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c->legendre0 = malloc(gsl_sf_legendre_array_n(2*lMax+1) * sizeof(double));
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if (gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,2*lMax+1,
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0,-1,c->legendre0)) abort(); // TODO maybe use some "precise" analytical formula instead?
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QPMS_ENSURE_SUCCESS(gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,2*lMax+1,
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0,-1,c->legendre0)); // TODO maybe use some "precise" analytical formula instead?
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return c;
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}
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@ -540,9 +541,9 @@ complex double qpms_trans_calculator_get_A_buf(const qpms_trans_calculator *c,
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int csphase = qpms_normalisation_t_csphase(c->normalisation);
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double costheta = cos(kdlj.theta);
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if (gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,n+nu,
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costheta,csphase,legendre_buf)) abort();
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if (qpms_sph_bessel_fill(J, n+nu+1, kdlj.r, bessel_buf)) abort();
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QPMS_ENSURE_SUCCESS(gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,n+nu,
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costheta,csphase,legendre_buf));
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QPMS_ENSURE_SUCCESS(qpms_sph_bessel_fill(J, n+nu+1, kdlj.r, bessel_buf));
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return qpms_trans_calculator_get_A_precalcbuf(c,m,n,mu,nu,
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kdlj,r_ge_d,J,bessel_buf,legendre_buf);
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}
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@ -579,9 +580,9 @@ complex double qpms_trans_calculator_get_B_buf(const qpms_trans_calculator *c,
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return NAN+I*NAN;
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int csphase = qpms_normalisation_t_csphase(c->normalisation);
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double costheta = cos(kdlj.theta);
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if (gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,n+nu+1,
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costheta,csphase,legendre_buf)) abort();
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if (qpms_sph_bessel_fill(J, n+nu+1, kdlj.r, bessel_buf)) abort();
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QPMS_ENSURE_SUCCESS(gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,n+nu+1,
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costheta,csphase,legendre_buf));
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QPMS_ENSURE_SUCCESS(qpms_sph_bessel_fill(J, n+nu+1, kdlj.r, bessel_buf));
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return qpms_trans_calculator_get_B_precalcbuf(c,m,n,mu,nu,
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kdlj,r_ge_d,J,bessel_buf,legendre_buf);
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}
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@ -599,9 +600,9 @@ int qpms_trans_calculator_get_AB_buf_p(const qpms_trans_calculator *c,
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return 0;
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}
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double costheta = cos(kdlj.theta);
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if (gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,n+nu+1,
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costheta,-1,legendre_buf)) abort();
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if (qpms_sph_bessel_fill(J, n+nu+1, kdlj.r, bessel_buf)) abort();
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QPMS_ENSURE_SUCCESS(gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,n+nu+1,
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costheta,-1,legendre_buf));
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QPMS_ENSURE_SUCCESS(qpms_sph_bessel_fill(J, n+nu+1, kdlj.r, bessel_buf));
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*Adest = qpms_trans_calculator_get_A_precalcbuf(c,m,n,mu,nu,
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kdlj,r_ge_d,J,bessel_buf,legendre_buf);
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*Bdest = qpms_trans_calculator_get_B_precalcbuf(c,m,n,mu,nu,
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@ -627,9 +628,9 @@ int qpms_trans_calculator_get_AB_arrays_buf(const qpms_trans_calculator *c,
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}
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{
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double costheta = cos(kdlj.theta);
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if (gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,2*c->lMax+1,
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costheta,-1,legendre_buf)) abort();
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if (qpms_sph_bessel_fill(J, 2*c->lMax+1, kdlj.r, bessel_buf)) abort();
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QPMS_ENSURE_SUCCESS(gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,2*c->lMax+1,
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costheta,-1,legendre_buf));
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QPMS_ENSURE_SUCCESS(qpms_sph_bessel_fill(J, 2*c->lMax+1, kdlj.r, bessel_buf));
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size_t desti = 0, srci = 0;
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for (int n = 1; n <= c->lMax; ++n) for (int m = -n; m <= n; ++m) {
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for (int nu = 1; nu <= c->lMax; ++nu) for (int mu = -nu; mu <= nu; ++mu) {
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@ -829,14 +830,11 @@ int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_tr
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serr_total = malloc(sizeof(double)*nelem2_sc);
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} else serr_short = serr_long = serr_total = NULL;
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int retval;
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retval = ewald31z_sigma_long_points_and_shift(sigmas_long, serr_long, //DIFF21
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c->e3c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
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if (retval) abort();
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QPMS_ENSURE_SUCCESS(ewald31z_sigma_long_points_and_shift(sigmas_long, serr_long, //DIFF21
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c->e3c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift));
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retval = ewald31z_sigma_short_points_and_shift(sigmas_short, serr_short, //DIFF21
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c->e3c, eta, k, nRpoints, Rpoints, beta, particle_shift);
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if (retval) abort();
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QPMS_ENSURE_SUCCESS(ewald31z_sigma_short_points_and_shift(sigmas_short, serr_short, //DIFF21
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c->e3c, eta, k, nRpoints, Rpoints, beta, particle_shift));
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for(qpms_y_t y = 0; y < nelem2_sc; ++y)
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sigmas_total[y] = sigmas_short[y] + sigmas_long[y];
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@ -845,8 +843,7 @@ int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_tr
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complex double sigma0 = 0; double sigma0_err = 0;
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if (do_sigma0) {
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retval = ewald31z_sigma0(&sigma0, &sigma0_err, c->e3c, eta, k);//DIFF21
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if(retval) abort();
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QPMS_ENSURE_SUCCESS(ewald31z_sigma0(&sigma0, &sigma0_err, c->e3c, eta, k));
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const qpms_l_t y = qpms_mn2y_sc(0,0);
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sigmas_total[y] += sigma0;
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if(doerr) serr_total[y] += sigma0_err;
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@ -946,7 +943,7 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
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const double unitcell_area = l2d_unitcell_area(b1, b2);
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cart2_t rb1, rb2; // reciprocal basis
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if (QPMS_SUCCESS != l2d_reciprocalBasis2pi(b1, b2, &rb1, &rb2)) abort();
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QPMS_ENSURE_SUCCESS(l2d_reciprocalBasis2pi(b1, b2, &rb1, &rb2));
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PGen Rgen = PGen_xyWeb_new(b1, b2, BASIS_RTOL,
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#ifdef GEN_RSHIFTEDPOINTS
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@ -963,26 +960,27 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
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#endif
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0, true, maxK, false);
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int retval;
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retval = ewald3_sigma_long(sigmas_long, serr_long, c->e3c, eta, k,
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QPMS_ENSURE_SUCCESS(ewald3_sigma_long(sigmas_long, serr_long, c->e3c, eta, k,
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unitcell_area, LAT_2D_IN_3D_XYONLY, &Kgen,
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#ifdef GEN_KSHIFTEDPOINTS
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true,
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#else
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false,
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#endif
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cart22cart3xy(beta), cart22cart3xy(particle_shift));
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if (retval) abort();
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cart22cart3xy(beta), cart22cart3xy(particle_shift)));
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if(Kgen.stateData) // PGen not consumed entirely (converged earlier)
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PGen_destroy(&Kgen);
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retval = ewald3_sigma_short(sigmas_short, serr_short, c->e3c, eta, k,
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QPMS_ENSURE_SUCCESS(ewald3_sigma_short(sigmas_short, serr_short, c->e3c, eta, k,
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LAT_2D_IN_3D_XYONLY, &Rgen,
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#ifdef GEN_RSHIFTEDPOINTS
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true,
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#else
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false,
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#endif
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cart22cart3xy(beta), cart22cart3xy(particle_shift));
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if (retval) abort();
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cart22cart3xy(beta), cart22cart3xy(particle_shift)));
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if(Rgen.stateData) // PGen not consumed entirely (converged earlier)
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PGen_destroy(&Rgen);
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for(qpms_y_t y = 0; y < nelem2_sc; ++y)
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sigmas_total[y] = sigmas_short[y] + sigmas_long[y];
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@ -991,8 +989,7 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
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complex double sigma0 = 0; double sigma0_err = 0;
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if (do_sigma0) {
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retval = ewald3_sigma0(&sigma0, &sigma0_err, c->e3c, eta, k);
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if(retval) abort();
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QPMS_ENSURE_SUCCESS(ewald3_sigma0(&sigma0, &sigma0_err, c->e3c, eta, k));
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const qpms_l_t y = qpms_mn2y_sc(0,0);
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sigmas_total[y] += sigma0;
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if(doerr) serr_total[y] += sigma0_err;
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