161 lines
5.5 KiB
C
161 lines
5.5 KiB
C
// c99 -o ew_gen_kin -Wall -I ../.. -I ../../amos/ -O2 -ggdb -DQPMS_VECTORS_NICE_TRANSFORMATIONS -DLATTICESUMS32 2dlattice_ewald.c ../translations.c ../ewald.c ../ewaldsf.c ../gaunt.c ../lattices2d.c ../latticegens.c ../bessel.c -lgsl -lm -lblas ../../amos/libamos.a -lgfortran ../error.c
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#ifdef HAVE_CONFIG_H
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#include <config.h>
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#endif
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#include "transop_ewald_cmdline.h"
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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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#define LATTICESUMS32
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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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//const qpms_y_t lMax = 3;
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//const double REFINDEX = 1.52;
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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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struct gengetopt_args_info args_info;
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int retval = cmdline_parser(argc, argv, *argc_info);
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if (retval) return retval;
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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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