// 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 #ifdef HAVE_CONFIG_H #include #endif #include "transop_ewald_cmdline.h" #include #include #include #include #define LATTICESUMS32 #include #include #include // Command line order: // outfile b1.x b1.y b2.x b2.y lMax scuffomega refindex npart part0.x part0.y [part1.x part1.y [...]] // // Standard input (per line): // k.x k.y // // Output data format (line): // // TODO move to qpmslib later. /** Parse doubles from a string. * * The doubles can be separated by whitespaces, comma or semicolon. * The parsed numbers are saved into an array specified by *target * that has been preallocated with malloc() to contain at least start_index * members. If start_index is nonzero, the newly parsed numbers are * saved to the positions starting from start_index. * * If *target is NULL, the function allocates the necessary space. * * \return Number of newly parsed doubles + start_index. */ size_t qpms_parse_doubles( double **target, size_t start_index, const char *orig ) { QPMS_ENSURE(target, "The target parameter must not be NULL"); char * const dup = strdup(orig); QPMS_ENSURE(dup, "Memory error in a strdup() call."); size_t capacity = start_index * 2; if (capacity < 128) capacity = 128; // Replace commas and semicolons with whitespaces for (char *c = dup; *c; ++c) if (*c == ',' || *c == ';') *c = ' '; size_t i = start_index; const char *beg = dup; do { char *endptr; errno = 0; double parsed = strtod(beg, endptr); if (endptr > beg) { (*target)[i] = parsed; ++i; if (i >= capacity) { capacity *= 2; QPMS_CRASHING_REALLOC(*target, capacity * sizeof(double)); } } else { while (*beg) { if (!isspace(*beg)) { QPMS_WARN("Invalid character (expected a double), leaving the rest of the string unprocessed: %s\n", beg); errno = EILSEQ; goto qpms_parse_doubles_cleanup; } ++beg; } } qpms_parse_doubles_cleanup: free(dup); return i; } #define MAXKCOUNT 200 // 200 // serves as klist default buffer size //#define KMINCOEFF 0.783 //0.9783 // 0.783 // not used if KSTDIN defined //#define KMAXCOEFF 1.217 //1.0217 // 1.217 // not used if KSTDIN defined #define KLAYERS 20 #define RLAYERS 20 const double s3 = 1.732050807568877293527446341505872366942805253810380628055; //const qpms_y_t lMax = 3; //const double REFINDEX = 1.52; static const double SCUFF_OMEGAUNIT = 3e14; static const double hbar = GSL_CONST_MKSA_PLANCKS_CONSTANT_HBAR; static const double eV = GSL_CONST_MKSA_ELECTRON_CHARGE; static const double c0 = GSL_CONST_MKSA_SPEED_OF_LIGHT; int main (int argc, char **argv) { struct gengetopt_args_info args_info; int retval = cmdline_parser(argc, argv, *args_info); if (retval) return retval; cart2_t b1 = {strtod(argv[2], NULL), strtod(argv[3], NULL)}, b2 = {strtod(argv[4], NULL), strtod(argv[5], NULL)}; const qpms_l_t lMax = strtol(argv[6], NULL, 10); assert(lMax>0); const double scuffomega = strtod(argv[7], NULL); const double refindex = strtod(argv[8], NULL); const int npart = strtol(argv[9], NULL, 10); assert(npart>0); assert(argc >= 2*npart + 10); assert(npart > 0); cart2_t part_positions[npart]; for(int p = 0; p < npart; ++p) { part_positions[p].x = strtod(argv[10+2*p], NULL); part_positions[p].y = strtod(argv[10+2*p+1], NULL); } //#ifdef KSTDIN size_t kcount = 0; size_t klist_capacity = MAXKCOUNT; cart2_t *klist = malloc(sizeof(cart2_t) * klist_capacity); while (scanf("%lf %lf", &(klist[kcount].x), &(klist[kcount].y)) == 2) { ++kcount; if(kcount >= klist_capacity) { klist_capacity *= 2; klist = realloc(klist, sizeof(cart2_t) * klist_capacity); if (klist == NULL) abort(); } } //#else #if 0 cart2_t klist[MAXKCOUNT]; int kcount = MAXKCOUNT; for (int i = 0; i < kcount; ++i) { // TODO this should depend on orientation... klist[i].x = 0; klist[i].y = (4.* M_PI / 3. / LATTICE_A) * (KMINCOEFF + (KMAXCOEFF-KMINCOEFF)/kcount*i); } #endif const double unitcell_area = l2d_unitcell_area(b1, b2); l2d_reduceBasis(b1, b2, &b1, &b2); // TODO more clever way of determining the cutoff const double a = sqrt(unitcell_area); // N.B. different meaning than before const double maxR = 25 * a; const double maxK = 25 * 2*M_PI/a; qpms_trans_calculator *c = qpms_trans_calculator_init(lMax, QPMS_NORMALISATION_POWER_CS); // vai POWER_CS? FILE *out, *ferr = NULL; if (args_info.error_estimate_output_given) { if (!strcmp(args_info.error_estimate_output_arg, "-")) ferr = stdout; else ferr = fopen(args_info.error_estimate_output_arg, "w"); QPMS_ENSURE(ferr, "Could not open error output file %s", args_info.error_estimate_output_arg); if (args_info.output_given && !strcmp(args_info.output_arg, "-") && args_info.output_arg[0]) { out = fopen(args_info.output_arg, "w"); QPMS_ENSURE(out, "Could not open output file %s", args_info.output_arg); } else out = stdout; { const double omega = scuffomega * SCUFF_OMEGAUNIT; const double EeV = omega * hbar / eV; const double k0_vac = omega / c0; const double k0_eff = k0_vac * refindex; const double eta = 5.224/a; // FIXME quite arbitrary, but this one should work // indices : destpart (A/B-particle), srcpart (A/B-particle), coeff type (A/B- type), desty, srcy complex double W[npart][npart][2][c->nelem][c->nelem]; double Werr[npart][npart][npart][c->nelem][c->nelem]; for (size_t ki = 0; ki < kcount; ++ki) { cart2_t beta = klist[ki]; memset(W, 0, sizeof(W)); if(ferr) memset(Werr, 0, sizeof(Werr)); const ptrdiff_t deststride = &(W[0][0][0][1][0]) - &(W[0][0][0][0][0]); const ptrdiff_t srcstride = &(W[0][0][0][0][1]) - &(W[0][0][0][0][0]); assert (srcstride == 1 && deststride == c->nelem); for (size_t ps = 0; ps < npart; ++ps) for (size_t pd = 0; pd < npart; ++pd) // TODO optimize (calculate only once for each particle shift; especially if pd == ps) qpms_trans_calculator_get_AB_arrays_e32(c, &(W[pd][ps][0][0][0]), ferr ? &(Werr[pd][ps][0][0][0]) : NULL, // Adest, Aerr, &(W[pd][ps][1][0][0]), ferr ? &(Werr[pd][ps][1][0][0]) : NULL, // Bdest, Berr, deststride, srcstride, eta, k0_eff, b1, b2, beta, cart2_substract(part_positions[pd], part_positions[ps]), // CHECKSIGN maxR, maxK ); // TODO CHECK B<-A vs. A<-B relation fprintf(out, "%.16g\t%.16g\t%.16g\t%.16g\t%.16g\t", scuffomega, EeV, k0_eff, beta.x, beta.y); if(ferr) fprintf(ferr, "%.16g\t%.16g\t%16g\t%.16g\t%.16g\t", scuffomega, EeV, k0_eff, beta.x, beta.y); size_t totalelems = sizeof(W) / sizeof(complex double); for (size_t i = 0; i < totalelems; ++i) { complex double w = ((complex double *)W)[i]; fprintf(out, "%.16g\t%.16g\t", creal(w), cimag(w)); if (ferr) fprintf(ferr, "%.3g\t", ((double *)Werr)[i]); } fputc('\n', out); if(ferr) fputc('\n', ferr); } } fclose(out); if(ferr) fclose(ferr); //#ifdef KSTDIN free(klist); //#endif qpms_trans_calculator_free(c); }