diff --git a/qpms/apps/hexlattice_ewald.c b/qpms/apps/hexlattice_ewald.c index 7faea31..ec0fae9 100644 --- a/qpms/apps/hexlattice_ewald.c +++ b/qpms/apps/hexlattice_ewald.c @@ -1,10 +1,28 @@ +// c99 -ggdb -O2 -DLATTICESUMS -I .. hexlattice_ewald.c ../translations.c ../bessels.c ../lrhankel_recspace_dirty.c ../gaunt.c -lm -lgsl -lblas #include +#include #include #include #include "kahansum.h" #include "vectors.h" +#include +#include +#include "qpms_types.h" +#include "translations.h" -static const double s3 = 1.732050807568877293527446341505872366942805253810380628055; +#define MAXOMEGACOUNT 1000 +#define MAXKCOUNT 10000 +const double s3 = 1.732050807568877293527446341505872366942805253810380628055; + +// IMPORTANT: lattice properties here +const qpms_y_t lMax = 2; +const double REFINDEX = 1.52; +const double LATTICE_H = 576e-9; +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; +static const double CC = 0.1; // For sorting the points by distance from origin / radius int cart2_cmpr (const void *p1, const void *p2) { @@ -120,11 +138,190 @@ latticepoints_circle_t generate_tripoints_hor(double a, double R, cart2_t offset } int main (int argc, char **argv) { - double h = 1.2; + const double LATTICE_A = s3*LATTICE_H; + const double INVLATTICE_A = 4 * M_PI / s3 / LATTICE_A; + const double MAXR_REAL = 100 * LATTICE_H; + const double MAXR_K = 100 * INVLATTICE_A; + + + char *omegafile = argv[1]; + char *kfile = argv[2]; + char *outfile = argv[3]; + char *outlongfile = argv[4]; + char *outshortfile = argv[5]; + double scuffomegas[MAXOMEGACOUNT]; + cart2_t klist[MAXKCOUNT]; + FILE *f = fopen(omegafile, "r"); + int omegacount = 0; + while (fscanf(f, "%lf", scuffomegas + omegacount) == 1){ + assert(omegacount < MAXOMEGACOUNT); + ++omegacount; + } + fclose(f); + f = fopen(kfile, "r"); + int kcount = 0; + while (fscanf(f, "%lf %lf", &(klist[kcount].x), &(klist[kcount].y)) == 2) { + assert(kcount < MAXKCOUNT); + ++kcount; + } + fclose(f); + + const double refindex = REFINDEX; + const double h = LATTICE_H; + const double a = h * s3; + const double rec_a = 4*M_PI/s3/a; + + // generation of the real-space lattices + const cart2_t cart2_0 = {0, 0}; + const cart2_t ABoffset = {h, 0}; + const cart2_t BAoffset = {-h, 0}; + //const cart2_t ab_particle_offsets[2][2] = {{ {0, 0}, {h, 0} }, {-h, 0}, {0, 0}}; + + // THIS IS THE LATTICE OF r_b + latticepoints_circle_t lattice_0offset = generate_tripoints_ver(a, MAXR_REAL, cart2_0); + // these have to have the same point order, therefore we must make the offset verision manually to avoid sorting; + latticepoints_circle_t lattice_ABoffset, lattice_BAoffset; + lattice_ABoffset.points = malloc(lattice_0offset.npoints * sizeof(cart2_t)); + lattice_ABoffset.capacity = lattice_0offset.npoints * sizeof(cart2_t); + lattice_ABoffset.npoints = lattice_ABoffset.capacity; + lattice_BAoffset.points = malloc(lattice_0offset.npoints * sizeof(cart2_t)); + lattice_BAoffset.capacity = lattice_0offset.npoints * sizeof(cart2_t); + lattice_BAoffset.npoints = lattice_BAoffset.capacity; + for (int i = 0; i < lattice_0offset.npoints; ++i) { + lattice_ABoffset.points[i] = cart2_add(lattice_0offset.points[i], ABoffset); + lattice_BAoffset.points[i] = cart2_add(lattice_0offset.points[i], BAoffset); + } + + // reciprocal lattice, without offset – DON'T I NEED REFINDEX HERE? (I DON'T THINK SO.) + latticepoints_circle_t reclattice = generate_tripoints_hor(rec_a, MAXR_K, cart2_0); + + qpms_trans_calculator *c = qpms_trans_calculator_init(lMax, QPMS_NORMALISATION_POWER_CS); + + FILE *out = fopen(outfile, "w"); + FILE *outlong = fopen(outlongfile, "w"); + FILE *outshort = fopen(outshortfile, "w"); + + // as in eq. (5) in my notes + double WL_prefactor = 4*M_PI/(a*a)/s3 / /*??*/ (4*M_PI*M_PI); + + for (int omegai = 0; omegai < omegacount; ++omegai) { + double scuffomega = scuffomegas[omegai]; + double omega = scuffomega * SCUFF_OMEGAUNIT; + double EeV = omega * hbar / eV; + double k0_vac = omega / c0; + double k0_eff = k0_vac * refindex; // this one will be used with the real x geometries + double cv = CC * k0_eff; + + complex double Abuf[c->nelem][c->nelem], Bbuf[c->nelem][c->nelem]; + // indices : destpart (A/B-particle), srcpart (A/B-particle), coeff type (A/B- type), desty, srcy + complex double WS[2][2][2][c->nelem][c->nelem]; + complex double WS_comp[2][2][2][c->nelem][c->nelem]; + complex double WL[2][2][2][c->nelem][c->nelem]; + complex double WL_comp[2][2][2][c->nelem][c->nelem]; + + for (int ki = 0; ki < kcount; ++ki) { + cart2_t k = klist[ki]; + memset(WS, 0, sizeof(WS)); + memset(WS_comp, 0, sizeof(WS_comp)); + memset(WL, 0, sizeof(WL)); + memset(WL_comp, 0, sizeof(WL_comp)); + + for (int bi = 0; bi < lattice_0offset.npoints; ++bi) { + cart2_t point0 = lattice_0offset.points[bi]; + double phase = cart2_dot(k,point0); + complex double phasefac = cexp(I*phase); + + if (point0.x || point0.y) { // skip the singular point + qpms_trans_calculator_get_shortrange_AB_arrays(c, (complex double *) Abuf, (complex double *) Bbuf, c->nelem, 1, + cart22sph(cart2_scale(k0_eff,lattice_0offset.points[bi])), 3, 2, 5, CC); + for (int desty = 0; desty < c->nelem; ++desty) + for (int srcy = 0; srcy < c->nelem; ++srcy) { + ckahanadd(&(WS[0][0][0][desty][srcy]),&(WS_comp[0][0][0][desty][srcy]),Abuf[desty][srcy] * phasefac); + ckahanadd(&(WS[0][0][1][desty][srcy]),&(WS_comp[0][0][1][desty][srcy]),Bbuf[desty][srcy] * phasefac); + } + } + qpms_trans_calculator_get_shortrange_AB_arrays(c, (complex double *) Abuf, (complex double *) Bbuf, c->nelem, 1, + cart22sph(cart2_scale(k0_eff,lattice_ABoffset.points[bi])), 3, 2, 5, CC); + for (int desty = 0; desty < c->nelem; ++desty) + for (int srcy = 0; srcy < c->nelem; ++srcy) { + ckahanadd(&(WS[0][1][0][desty][srcy]),&(WS_comp[0][1][0][desty][srcy]),Abuf[desty][srcy] * phasefac); + ckahanadd(&(WS[0][1][1][desty][srcy]),&(WS_comp[0][1][1][desty][srcy]),Bbuf[desty][srcy] * phasefac); + } + + qpms_trans_calculator_get_shortrange_AB_arrays(c, (complex double *) Abuf, (complex double *) Bbuf, c->nelem, 1, + cart22sph(cart2_scale(k0_eff,lattice_BAoffset.points[bi])), 3, 2, 5, CC); + for (int desty = 0; desty < c->nelem; ++desty) + for (int srcy = 0; srcy < c->nelem; ++srcy) { + ckahanadd(&(WS[1][0][0][desty][srcy]),&(WS_comp[1][0][0][desty][srcy]),Abuf[desty][srcy] * phasefac); + ckahanadd(&(WS[1][0][1][desty][srcy]),&(WS_comp[1][0][1][desty][srcy]),Bbuf[desty][srcy] * phasefac); + } + // WS[1][1] is the same as WS[0][0], so copy in the end rather than double-summing + } + for (int desty = 0; desty < c->nelem; ++desty) + for (int srcy = 0; srcy < c->nelem; ++srcy) + for (int ctype = 0; ctype < 2; ctype++) + WS[1][1][ctype][desty][srcy] = WS[0][0][ctype][desty][srcy]; + // WS DONE + for (int Ki = 0; Ki < reclattice.npoints; ++Ki) { + cart2_t K = reclattice.points[Ki]; + cart2_t k_K = cart2_substract(k, K); + double phase_AB = +#ifdef SWAPSIGN1 + - +#endif + cart2_dot(k_K, ABoffset); // And maybe the sign is excactly opposite!!! FIXME TODO CHECK + complex double phasefacs[2][2]; + phasefacs[0][0] = phasefacs[1][1] = 1; + phasefacs[1][0] = cexp(I * phase_AB); // sign??? + phasefacs[0][1] = cexp(- I * phase_AB); // sign??? + + // FIXME should I skip something (such as the origin?) + qpms_trans_calculator_get_2DFT_longrange_AB_arrays(c, (complex double *) Abuf, (complex double *) Bbuf, c->nelem, 1, + cart22sph(k_K), 3, 2, 5, cv, k0_eff); + for (int dp = 0; dp < 2; dp++) + for (int sp = 0; sp < 2; sp++) + for (int dy = 0; dy < c->nelem; dy++) + for (int sy = 0; sy < c->nelem; sy++) { + ckahanadd(&(WL[dp][sp][0][dy][sy]), &(WL_comp[dp][sp][0][dy][sy]), phasefacs[dp][sp] * Abuf[dy][sy] * WL_prefactor); + ckahanadd(&(WL[dp][sp][1][dy][sy]), &(WL_comp[dp][sp][1][dy][sy]), phasefacs[dp][sp] * Bbuf[dy][sy] * WL_prefactor); + } + } + fprintf(outshort, "%.16g\t%.16g\t%16g\t%.16g\t%.16g\t", + scuffomega, EeV, k0_eff, k.x, k.y); + fprintf(outlong, "%.16g\t%.16g\t%16g\t%.16g\t%.16g\t", + scuffomega, EeV, k0_eff, k.x, k.y); + fprintf(out, "%.16g\t%.16g\t%16g\t%.16g\t%.16g\t", + scuffomega, EeV, k0_eff, k.x, k.y); + size_t totalelems = sizeof(WL) / sizeof(complex double); + for (int i = 0; i < totalelems; ++i) { + complex double ws = ((complex double *)WS)[i]; + complex double wl = ((complex double *)WL)[i]; + complex double w = ws+wl; + fprintf(outshort, "%.16g\t%.16g\t", creal(ws), cimag(ws)); + fprintf(outlong, "%.16g\t%.16g\t", creal(wl), cimag(wl)); + fprintf(out, "%.16g\t%.16g\t", creal(w), cimag(w)); + } + fputc('\n', outshort); + fputc('\n', outlong); + fputc('\n', out); + } + } + fclose(out); + fclose(outlong); + fclose(outshort); + +} + + + + +#if 0 +int main (int argc, char **argv) { cart2_t offset = {0,0}; - latticepoints_circle_t lat = generate_tripoints_ver(h, 30, offset); + latticepoints_circle_t lat = generate_tripoints_ver(1, 200, offset); for (int i = 0; i < lat.npoints; ++i) printf("%g %g %g\n", lat.points[i].x, lat.points[i].y, cart2norm(lat.points[i])); latticepoints_circle_free(&lat); } +#endif diff --git a/qpms/translations.c b/qpms/translations.c index 0947b4a..56e5d5c 100644 --- a/qpms/translations.c +++ b/qpms/translations.c @@ -1422,7 +1422,7 @@ int qpms_trans_calculator_get_2DFT_longrange_AB_arrays_buf(const qpms_trans_calc } -int qpms_trans_calculator_get_Fourier_longrange_AB_arrays(const qpms_trans_calculator *c, +int qpms_trans_calculator_get_2DFT_longrange_AB_arrays(const qpms_trans_calculator *c, complex double *Adest, complex double *Bdest, size_t deststride, size_t srcstride, sph_t k_sph, qpms_bessel_t J /* Only J=3 valid for now */,