New hexlattice_ewald.c with real ewald sum
Former-commit-id: cb398312fcb1d78f39cc374e3171e216d7604f90
This commit is contained in:
Marek Nečada
parent
5426d5064c
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1f7ac7c1c1
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// c99 -o ew -Wall -I ../.. -O2 -ggdb -DLATTICESUMS32 hexlattice_ewald.c ../translations.c ../ewald.c ../ewaldsf.c ../gaunt.c ../lattices2d.c -lgsl -lm -lblas
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#include <stdio.h>
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#include <math.h>
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#include <qpms/translations.h>
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#include <qpms/lattices.h>
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#include <gsl/gsl_const_mksa.h>
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#define MAXOMEGACOUNT 1000
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#define MAXKCOUNT 100
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#define KLAYERS 20
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#define RLAYERS 20
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const double s3 = 1.732050807568877293527446341505872366942805253810380628055;
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// IMPORTANT: lattice properties here
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const qpms_y_t lMax = 2;
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const double REFINDEX = 1.52;
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const double LATTICE_H = 576e-9;
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static const double SCUFF_OMEGAUNIT = 3e14;
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static const double hbar = GSL_CONST_MKSA_PLANCKS_CONSTANT_HBAR;
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static const double eV = GSL_CONST_MKSA_ELECTRON_CHARGE;
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static const double c0 = GSL_CONST_MKSA_SPEED_OF_LIGHT;
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static const TriangularLatticeOrientation rs_orientation = TRIANGULAR_VERTICAL;
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int main (int argc, char **argv) {
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const double LATTICE_A = s3*LATTICE_H;
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const double INVLATTICE_A = 4*M_PI / s3 / LATTICE_A;
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char *omegafile = argv[1];
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// char *kfile = argv[2]; // not used
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char *outfile = argv[3];
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char *errfile = NULL;
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if (argc > 4)
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errfile = argv[4];
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//char *outlongfile = argv[4];
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//char *outshortfile = argv[5];
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double scuffomegas[MAXOMEGACOUNT];
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cart2_t klist[MAXKCOUNT];
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FILE *f = fopen(omegafile, "r");
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size_t omegacount = 0;
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while (fscanf(f, "%lf", scuffomegas + omegacount) == 1){
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assert(omegacount < MAXOMEGACOUNT);
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++omegacount;
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}
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fclose(f);
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/*f = fopen(kfile, "r");
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int kcount = 100;
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while (fscanf(f, "%lf %lf", &(klist[kcount].x), &(klist[kcount].y)) == 2) {
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assert(kcount < MAXKCOUNT);
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++kcount;
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}
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fclose(f);
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*/
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int kcount = MAXKCOUNT;
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for (int i = 0; i < kcount; ++i) { // TODO this should depend on orientation...
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klist[i].x = 0;
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klist[i].y = 2. * 4. * M_PI / 3. / LATTICE_A / kcount * i;
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}
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const double refindex = REFINDEX;
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const double h = LATTICE_H;
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const double a = h * s3;
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const double unitcell_area = s3*a*a/2.;
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const double rec_a = 4*M_PI/s3/a;
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triangular_lattice_gen_t *Rlg = triangular_lattice_gen_init(a, rs_orientation, true, 0);
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triangular_lattice_gen_extend_to_steps(Rlg, RLAYERS);
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triangular_lattice_gen_t *Klg = triangular_lattice_gen_init(rec_a, reverseTriangularLatticeOrientation(rs_orientation), true, 0);
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triangular_lattice_gen_extend_to_steps(Klg, KLAYERS);
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const point2d *Rpoints = Rlg->ps.base;
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size_t nR = Rlg->ps.r_offsets[Rlg->ps.nrs];
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const point2d *Kpoints = Klg->ps.base;
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size_t nK = Klg->ps.r_offsets[Klg->ps.nrs];
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const point2d pshift0 = {0, 0};
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point2d pshiftAB = {0, 0}, pshiftBA = {0,0};
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if(rs_orientation == TRIANGULAR_VERTICAL) { // CHECKSIGN
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pshiftAB.x = h;
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pshiftBA.x = -h;
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} else { // CHECKSIGN
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pshiftAB.y = -h;
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pshiftBA.y = h;
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}
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qpms_trans_calculator *c = qpms_trans_calculator_init(lMax, QPMS_NORMALISATION_POWER); // vai POWER_CS?
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FILE *out = fopen(outfile, "w");
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FILE *err = NULL;
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if (errfile)
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err = fopen(errfile, "w");
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for (size_t omegai = 0; omegai < omegacount; ++omegai) {
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const double scuffomega = scuffomegas[omegai];
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const double omega = scuffomega * SCUFF_OMEGAUNIT;
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const double EeV = omega * hbar / eV;
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const double k0_vac = omega / c0;
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const double k0_eff = k0_vac * refindex;
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const double eta = 4*rec_a; // FIXME quite arbitrary
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// indices : destpart (A/B-particle), srcpart (A/B-particle), coeff type (A/B- type), desty, srcy
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complex double W[2][2][2][c->nelem][c->nelem];
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double Werr[2][2][2][c->nelem][c->nelem];
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for (size_t ki = 0; ki < kcount; ++ki) {
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cart2_t beta = klist[ki];
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memset(W, 0, sizeof(W));
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if(err)
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memset(Werr, 0, sizeof(Werr));
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const ptrdiff_t deststride = &(W[0][0][0][1][0]) - &(W[0][0][0][0][0]);
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const ptrdiff_t srcstride = &(W[0][0][0][0][1]) - &(W[0][0][0][0][0]);
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assert (srcstride == 1 && deststride == c->nelem);
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// A<-A
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qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(c,
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&(W[0][0][0][0][0]), err ? &(Werr[0][0][0][0][0]) : NULL, // Adest, Aerr,
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&(W[0][0][1][0][0]), err ? &(Werr[0][0][1][0][0]) : NULL, // Bdest, Berr,
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deststride, srcstride,
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eta, k0_eff, unitcell_area, nR, Rpoints, nK, Kpoints, beta, pshift0
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);
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// B<-B
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for(qpms_y_t desty = 0; desty < c->nelem; ++desty)
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for (qpms_y_t srcy = 0; srcy < c->nelem; ++srcy)
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for (int t = 0; t < 2; ++t) {
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W[1][1][t][desty][srcy] = W[0][0][t][desty][srcy];
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if (err)
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Werr[1][1][t][desty][srcy] = Werr[0][0][t][desty][srcy];
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}
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// A<-B
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qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(c,
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&(W[0][1][0][0][0]), err ? &(Werr[0][1][0][0][0]) : NULL, // Adest, Aerr,
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&(W[0][1][1][0][0]), err ? &(Werr[0][1][1][0][0]) : NULL, // Bdest, Berr,
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deststride, srcstride,
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eta, k0_eff, unitcell_area, nR, Rpoints, nK, Kpoints, beta, pshiftAB
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);
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// B<-A
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qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(c,
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&(W[1][0][0][0][0]), err ? &(Werr[1][0][0][0][0]) : NULL, // Adest, Aerr,
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&(W[1][0][1][0][0]), err ? &(Werr[1][0][1][0][0]) : NULL, // Bdest, Berr,
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deststride, srcstride,
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eta, k0_eff, unitcell_area, nR, Rpoints, nK, Kpoints, beta, pshiftBA
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);
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// TODO CHECK B<-A vs. A<-B relation
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fprintf(out, "%.16g\t%.16g\t%16g\t%.16g\t%.16g\t",
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scuffomega, EeV, k0_eff, beta.x, beta.y);
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if(err) fprintf(err, "%.16g\t%.16g\t%16g\t%.16g\t%.16g\t",
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scuffomega, EeV, k0_eff, beta.x, beta.y);
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size_t totalelems = sizeof(W) / sizeof(complex double);
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for (size_t i = 0; i < totalelems; ++i) {
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complex double w = ((complex double *)W)[i];
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fprintf(out, "%.16g\t%.16g\t", creal(w), cimag(w));
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if (err)
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fprintf(err, "%.3g\t", ((double *)Werr)[i]);
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}
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fputc('\n', out);
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if(err) fputc('\n', err);
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}
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}
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fclose(out);
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if(err) fclose(err);
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triangular_lattice_gen_free(Klg);
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triangular_lattice_gen_free(Rlg);
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}
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@ -1162,22 +1162,22 @@ int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_tra
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complex double * const Bdest, double * const Berr,
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const ptrdiff_t deststride, const ptrdiff_t srcstride,
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/* qpms_bessel_t J*/ // assume QPMS_HANKEL_PLUS
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const double eta, const double k,
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const double eta, const double k, const double unitcell_area,
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const size_t nRpoints, const cart2_t *Rpoints,
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const size_t nKpoints, const cart2_t *Kpoinst,
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const size_t nKpoints, const cart2_t *Kpoints,
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const cart2_t beta,
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const cart2_t particle_shift
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)
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{
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const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e32c->lMax);
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const qpms_y_t nelem = qpms_lMax2nelem(c->lMax);
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//const qpms_y_t nelem = qpms_lMax2nelem(c->lMax);
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const bool doerr = Aerr || Berr;
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const bool do_sigma0 = ((particle_shift.x == 0) && (particle_shift.y == 0)); // FIXME ignoring the case where particle_shift equals to lattice vector
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complex double *sigmas_short = malloc(sizeof(complex double)*nelem2_sc);
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complex double *sigmas_long = malloc(sizeof(complex double)*nelem2_sc);
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complex double *sigmas_total = malloc(sizeof(complex double)*nelem_sc);
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complex double *sigmas_total = malloc(sizeof(complex double)*nelem2_sc);
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double *serr_short, *serr_long, *serr_total;
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if(doerr) {
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serr_short = malloc(sizeof(double)*nelem2_sc);
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@ -1187,7 +1187,7 @@ int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_tra
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int retval;
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retval = ewald32_sigma_long_points_and_shift(sigmas_long, serr_long,
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c->e32c, eta, k, nKpoints, Kpoints, beta, particle_shift);
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c->e32c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
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if (retval) abort();
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retval = ewald32_sigma_short_points_and_shift(sigmas_short, serr_short,
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@ -1216,7 +1216,7 @@ int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_tra
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ptrdiff_t desti = 0, srci = 0;
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for (qpms_l_t n = 1; n <= c->lMax; ++n) for (qpms_m_t m = -n; m <= n; ++m) {
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for (qpms_l_t nu = 1; nu <= c->lMax; ++nu) for (qpms_m_t mu = -nu; mu <= nu; ++mu){
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const size_t i = qpms_trans_calculator_index_mnmu(c, m, n, mu, nu);
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const size_t i = qpms_trans_calculator_index_mnmunu(c, m, n, mu, nu);
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const size_t qmax = c->A_multipliers[i+1] - c->A_multipliers[i] - 1;
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complex double Asum, Asumc; ckahaninit(&Asum, &Asumc);
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double Asumerr, Asumerrc; if(Aerr) kahaninit(&Asumerr, &Asumerrc);
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@ -1258,7 +1258,7 @@ int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_tra
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}
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break;
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default:
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abort()
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abort();
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}
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free(sigmas_short);
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@ -186,6 +186,7 @@ int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_tra
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complex double *Bdest, double *Berr,
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const ptrdiff_t deststride, const ptrdiff_t srcstride,
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const double eta, const double k,
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const double unitcell_area,
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const size_t nRpoints, const cart2_t *Rpoints,
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const size_t nKpoints, const cart2_t *Kpoinst,
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const cart2_t beta,
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