General 2D vector translation coefficient app.
Results seem consistent with the prior triangular lattice code Former-commit-id: 99e2aec5d0662c46c2aaa5e4496033ddbb506042
This commit is contained in:
Marek Nečada
parent
70af55649e
commit
665ad09dbb
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@ -0,0 +1,154 @@
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// c99 -o ew_gen_kin -Wall -I ../.. -O2 -ggdb -DQPMS_VECTORS_NICE_TRANSFORMATIONS -DLATTICESUMS32 2dlattice_ewald.c ../translations.c ../ewald.c ../ewaldsf.c ../gaunt.c ../lattices2d.c ../latticegens.c -lgsl -lm -lblas
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#include <stdio.h>
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#include <math.h>
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#include <string.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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// Command line order:
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// outfile b1.x b1.y b2.x b2.y lMax scuffomega refindex npart part0.x part0.y [part1.x part1.y [...]]
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//
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// Standard input (per line):
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// k.x k.y
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//
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// Output data format (line):
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//
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#define MAXKCOUNT 200 // 200 // serves as klist default buffer size
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//#define KMINCOEFF 0.783 //0.9783 // 0.783 // not used if KSTDIN defined
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//#define KMAXCOEFF 1.217 //1.0217 // 1.217 // not used if KSTDIN defined
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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 = 3;
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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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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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if (argc < 12) abort();
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char *outfile = argv[1];
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char *errfile = NULL; // Filename for the error estimate output; NOT USED
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cart2_t b1 = {strtod(argv[2], NULL), strtod(argv[3], NULL)},
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b2 = {strtod(argv[4], NULL), strtod(argv[5], NULL)};
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const qpms_l_t lMax = strtol(argv[6], NULL, 10); assert(lMax>0);
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const double scuffomega = strtod(argv[7], NULL);
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const double refindex = strtod(argv[8], NULL);
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const int npart = strtol(argv[9], NULL, 10); assert(npart>0);
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assert(argc >= 2*npart + 10);
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assert(npart > 0);
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cart2_t part_positions[npart];
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for(int p = 0; p < npart; ++p) {
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part_positions[p].x = strtod(argv[10+2*p], NULL);
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part_positions[p].y = strtod(argv[10+2*p+1], NULL);
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}
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//#ifdef KSTDIN
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size_t kcount = 0;
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size_t klist_capacity = MAXKCOUNT;
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cart2_t *klist = malloc(sizeof(cart2_t) * klist_capacity);
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while (scanf("%lf %lf", &(klist[kcount].x), &(klist[kcount].y)) == 2) {
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++kcount;
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if(kcount >= klist_capacity) {
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klist_capacity *= 2;
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klist = realloc(klist, sizeof(cart2_t) * klist_capacity);
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if (klist == NULL) abort();
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}
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}
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//#else
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#if 0
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cart2_t klist[MAXKCOUNT];
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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 = (4.* M_PI / 3. / LATTICE_A) * (KMINCOEFF + (KMAXCOEFF-KMINCOEFF)/kcount*i);
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}
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#endif
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const double unitcell_area = l2d_unitcell_area(b1, b2);
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l2d_reduceBasis(b1, b2, &b1, &b2);
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// TODO more clever way of determining the cutoff
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const double a = sqrt(unitcell_area); // N.B. different meaning than before
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const double maxR = 25 * a;
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const double maxK = 25 * 2*M_PI/a;
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qpms_trans_calculator *c = qpms_trans_calculator_init(lMax, QPMS_NORMALISATION_POWER_CS); // 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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{
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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 = 5.224/a; // FIXME quite arbitrary, but this one should work
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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[npart][npart][2][c->nelem][c->nelem];
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double Werr[npart][npart][npart][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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for (size_t ps = 0; ps < npart; ++ps) for (size_t pd = 0; pd < npart; ++pd)
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// TODO optimize (calculate only once for each particle shift; especially if pd == ps)
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qpms_trans_calculator_get_AB_arrays_e32(c,
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&(W[pd][ps][0][0][0]), err ? &(Werr[pd][ps][0][0][0]) : NULL, // Adest, Aerr,
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&(W[pd][ps][1][0][0]), err ? &(Werr[pd][ps][1][0][0]) : NULL, // Bdest, Berr,
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deststride, srcstride,
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eta, k0_eff, b1, b2,
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beta,
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cart2_substract(part_positions[pd], part_positions[ps]), // CHECKSIGN
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maxR, maxK
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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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//#ifdef KSTDIN
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free(klist);
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//#endif
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qpms_trans_calculator_free(c);
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}
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@ -1154,6 +1154,125 @@ int qpms_trans_calculator_get_AB_arrays(const qpms_trans_calculator *c,
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}
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#ifdef LATTICESUMS31
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int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_trans_calculator *c,
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complex double * const Adest, double * const Aerr,
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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, const double unitcell_area,
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const size_t nRpoints, const cart2_t *Rpoints, // n.b. can't contain 0; TODO automatic recognition and skip
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const size_t nKpoints, const cart2_t *Kpoints,
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const double beta,//DIFF21
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const double particle_shift//DIFF21
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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 bool doerr = Aerr || Berr;
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const bool do_sigma0 = (particle_shift == 0)//DIFF21((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)*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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serr_long = malloc(sizeof(double)*nelem2_sc);
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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->e32c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
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if (retval) abort();
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retval = ewald31z_sigma_short_points_and_shift(sigmas_short, serr_short, //DIFF21
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c->e32c, eta, k, nRpoints, Rpoints, beta, particle_shift);
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if (retval) abort();
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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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if (doerr) for(qpms_y_t y = 0; y < nelem2_sc; ++y)
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serr_total[y] = serr_short[y] + serr_long[y];
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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->e32c, eta, k);//DIFF21
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if(retval) abort();
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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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}
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switch(qpms_normalisation_t_normonly(c->normalisation)) {
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case QPMS_NORMALISATION_TAYLOR:
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case QPMS_NORMALISATION_POWER:
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case QPMS_NORMALISATION_NONE:
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{
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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_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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const qpms_m_t mu_m = mu - m;
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// TODO skip if ... (N.B. skip will be different for 31z and 32)
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for(qpms_l_t q = 0; q <= qmax; ++q) {
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const qpms_l_t p = n + nu - 2*q;
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const qpms_y_t y_sc = qpms_mn2y_sc(mu_m, p);
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const complex double multiplier = c->A_multipliers[i][q];
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complex double sigma = sigmas_total[y_sc];
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ckahanadd(&Asum, &Asumc, multiplier * sigma);
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if (Aerr) kahanadd(&Asumerr, &Asumerrc, multiplier * serr_total[y_sc]);
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}
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*(Adest + deststride * desti + srcstride * srci) = Asum;
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if (Aerr) *(Aerr + deststride * desti + srcstride * srci) = Asumerr;
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// TODO skip if ...
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complex double Bsum, Bsumc; ckahaninit(&Bsum, &Bsumc);
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double Bsumerr, Bsumerrc; if(Berr) kahaninit(&Bsumerr, &Bsumerrc);
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for(qpms_l_t q = 0; q <= qmax; ++q) {
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const qpms_l_t p_ = n + nu - 2*q + 1;
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const qpms_y_t y_sc = qpms_mn2y_sc(mu_m, p_);
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const complex double multiplier = c->B_multipliers[i][q-BQ_OFFSET];
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complex double sigma = sigmas_total[y_sc];
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ckahanadd(&Bsum, &Bsumc, multiplier * sigma);
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if (Berr) kahanadd(&Bsumerr, &Bsumerrc, multiplier * serr_total[y_sc]);
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}
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*(Bdest + deststride * desti + srcstride * srci) = Bsum;
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if (Berr) *(Berr + deststride * desti + srcstride * srci) = Bsumerr;
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++srci;
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}
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++desti;
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srci = 0;
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}
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}
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break;
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default:
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abort();
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}
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free(sigmas_short);
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free(sigmas_long);
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free(sigmas_total);
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if(doerr) {
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free(serr_short);
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free(serr_long);
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free(serr_total);
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}
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return 0;
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}
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#endif LATTICESUMS_31
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#ifdef LATTICESUMS32
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int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_trans_calculator *c,
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@ -1271,48 +1390,28 @@ int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_tra
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return 0;
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}
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#if 0
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int qpms_trans_calculator_e32_long_points_and_shift(const qpms_trans_calculator *c,
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complex double *Adest_long, double *Aerr_long,
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complex double *Bdest_long, double *Berr_long,
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double eta, double k, double unitcell_area,
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size_t npoints, const cart2_t *Kpoints,
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cart2_t beta,
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cart2_t particle_shift
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)
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{
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}
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int qpms_trans_calculator_e32_short_points_and_shift(const qpms_trans_calculator *c,
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complex double *Adest_short, double *Aerr_short,
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complex double *Bdest_short, double *Berr_short,
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double eta, double k,
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size_t npoints, const cart2_t *Rpoints,
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cart2_t beta,
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cart2_t particle_shift
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};
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#endif // 0
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#endif // LATTICESUMS32
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#ifdef LATTICESUMS31
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int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_trans_calculator *c,
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// N.B. alternative point generation strategy toggled by macro GEN_RSHIFTEDPOINTS
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// and GEN_KSHIFTEDPOINTS.
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// The results should be the same. The performance can slightly differ (especially
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// if some optimizations in the point generators are implemented.)
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int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
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complex double * const Adest, double * const Aerr,
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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, const double unitcell_area,
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const size_t nRpoints, const cart2_t *Rpoints, // n.b. can't contain 0; TODO automatic recognition and skip
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const size_t nKpoints, const cart2_t *Kpoints,
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const double beta,//DIFF21
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const double particle_shift//DIFF21
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const double eta, const double k,
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const cart2_t b1, const cart2_t b2,
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const cart2_t beta,
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const cart2_t particle_shift,
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double maxR, double maxK
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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 bool doerr = Aerr || Berr;
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const bool do_sigma0 = (particle_shift == 0)//DIFF21((particle_shift.x == 0) && (particle_shift.y == 0)); // FIXME ignoring the case where particle_shift equals to lattice vector
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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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@ -1324,13 +1423,48 @@ 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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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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PGen Rgen = PGen_xyWeb_new(b1, b2, BASIS_RTOL,
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#ifdef GEN_RSHIFTEDPOINTS
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cart2_scale(-1 /*CHECKSIGN*/, particle_shift),
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#else
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CART2_ZERO,
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#endif
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0, !do_sigma0, maxR, false);
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PGen Kgen = PGen_xyWeb_new(rb1, rb2, BASIS_RTOL,
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#ifdef GEN_KSHIFTEDPOINTS
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beta,
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#else
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CART2_ZERO,
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#endif
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0, true, maxK, false);
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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->e32c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
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//retval = ewald32_sigma_long_points_and_shift(sigmas_long, serr_long,
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// c->e32c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
|
||||
retval = ewald3_sigma_long(sigmas_long, serr_long, c->e32c, 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,
|
||||
#else
|
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false,
|
||||
#endif
|
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cart22cart3xy(beta), cart22cart3xy(particle_shift));
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||||
if (retval) abort();
|
||||
|
||||
retval = ewald31z_sigma_short_points_and_shift(sigmas_short, serr_short, //DIFF21
|
||||
c->e32c, eta, k, nRpoints, Rpoints, beta, particle_shift);
|
||||
//retval = ewald32_sigma_short_points_and_shift(sigmas_short, serr_short,
|
||||
// c->e32c, eta, k, nRpoints, Rpoints, beta, particle_shift);
|
||||
retval = ewald3_sigma_short(sigmas_short, serr_short, c->e32c, eta, k,
|
||||
LAT_2D_IN_3D_XYONLY, &Rgen,
|
||||
#ifdef GEN_RSHIFTEDPOINTS
|
||||
true,
|
||||
#else
|
||||
false,
|
||||
#endif
|
||||
cart22cart3xy(beta), cart22cart3xy(particle_shift));
|
||||
if (retval) abort();
|
||||
|
||||
for(qpms_y_t y = 0; y < nelem2_sc; ++y)
|
||||
|
|
@ -1340,7 +1474,7 @@ int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_tr
|
|||
|
||||
complex double sigma0 = 0; double sigma0_err = 0;
|
||||
if (do_sigma0) {
|
||||
retval = ewald31z_sigma0(&sigma0, &sigma0_err, c->e32c, eta, k);//DIFF21
|
||||
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;
|
||||
|
|
@ -1361,7 +1495,7 @@ int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_tr
|
|||
double Asumerr, Asumerrc; if(Aerr) kahaninit(&Asumerr, &Asumerrc);
|
||||
|
||||
const qpms_m_t mu_m = mu - m;
|
||||
// TODO skip if ... (N.B. skip will be different for 31z and 32)
|
||||
// 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);
|
||||
|
|
@ -1410,6 +1544,31 @@ int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_tr
|
|||
}
|
||||
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,
|
||||
|
|
|
|||
|
|
@ -191,6 +191,18 @@ int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_tra
|
|||
const cart2_t beta,
|
||||
const cart2_t particle_shift
|
||||
);
|
||||
|
||||
int qpms_trans_calculator_get_AB_arrays_e32(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,
|
||||
cart2_t b1, cart2_t b2,
|
||||
const cart2_t beta,
|
||||
const cart2_t particle_shift,
|
||||
double maxR, double maxK
|
||||
);
|
||||
|
||||
#endif //LATTICESUMS32
|
||||
|
||||
#ifdef LATTICESUMS31
|
||||
|
|
|
|||
Loading…
Reference in New Issue