qpms/qpms/apps/hexlattice_wrongewald.c

345 lines
14 KiB
C
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

// c99 -ggdb -O2 -DLATTICESUMS -I .. hexlattice_ewald.c ../translations.c ../bessels.c ../lrhankel_recspace_dirty.c ../gaunt.c -lm -lgsl -lblas
#include <stdlib.h>
#include <string.h>
#include <stddef.h>
#include <math.h>
#include <stdio.h>
#include "kahansum.h"
#include "vectors.h"
#include <gsl/gsl_const_mksa.h>
#include <gsl/gsl_math.h>
#include "qpms_types.h"
#include "translations.h"
#define MAXOMEGACOUNT 1000
#define MAXKCOUNT 100
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) {
const cart2_t *p1t = (const cart2_t *)p1;
const cart2_t *p2t = (const cart2_t *)p2;
double r21 = cart2norm(*p1t);
double r22 = cart2norm(*p2t);
if (r21 < r22) return -1;
else if (r21 > r22) return 1;
else return 0;
}
typedef struct {
ptrdiff_t npoints; // number of lattice points.
ptrdiff_t capacity; // for how much points memory is allocated
double maxR; // circle radius, points <= R
cart2_t *points;
} latticepoints_circle_t;
void sort_cart2points_by_r(cart2_t *points, size_t nmemb) {
qsort(points, nmemb, sizeof(cart2_t), cart2_cmpr);
}
void latticepoints_circle_free(latticepoints_circle_t *c) {
free(c->points);
c->capacity = 0;
}
// "horizontal" orientation of the adjacent A, B points
latticepoints_circle_t generate_hexpoints_hor(double h, double R, cart2_t offset /* if zero, an A is in the origin */) {
latticepoints_circle_t lat;
lat.maxR = R;
lat.npoints = 0;
int nmax = R / (1.5 * h) + 2; // max no of lattice shifts in each direction (with reserve)
double unitcellS = s3 * 3 / 2 * h * h; // unit cell area
double flcapacity = 5 + 2 * (R + 5*h) * (R + 5*h) * M_PI / unitcellS; // should be enough with some random reserve
lat.capacity = flcapacity;
lat.points = malloc(lat.capacity *sizeof(cart2_t));
cart2_t BAoffset = {h, 0};
cart2_t a1 = {-1.5*h, s3/2 *h};
cart2_t a2 = {1.5*h, s3/2 *h};
for (ptrdiff_t i1 = -nmax; i1 <= nmax; ++i1)
for (ptrdiff_t i2 = -nmax; i2 <= nmax; ++i2) {
cart2_t Apoint = cart2_add(offset, cart2_add(cart2_scale(i1, a1), cart2_scale(i2, a2)));
if (lat.npoints >= lat.capacity)
printf("%zd %zd %g %g %g %g\n", lat.npoints, lat.capacity, flcapacity, R, h, unitcellS); if (cart2norm(Apoint) <= R) {
assert(lat.npoints < lat.capacity);
lat.points[lat.npoints] = Apoint;
lat.npoints++;
}
cart2_t Bpoint = cart2_add(Apoint, BAoffset);
if (cart2norm(Bpoint) <= R) {
assert(lat.npoints < lat.capacity);
lat.points[lat.npoints] = Bpoint;
lat.npoints++;
}
}
sort_cart2points_by_r(lat.points, lat.npoints);
return lat;
}
latticepoints_circle_t generate_tripoints_ver(double a, double R, cart2_t offset /* if zero, an A is in the origin */) {
double h = a / s3;
latticepoints_circle_t lat;
lat.maxR = R;
lat.npoints = 0;
int nmax = R / (1.5 * h) + 2; // max no of lattice shifts in each direction (with reserve)
double unitcellS = (s3 * 3) / 2 * h * h; // unit cell area
double flcapacity = 5 + (R + 3*a) * (R + 3*a) * M_PI / unitcellS; // should be enough with some random reserve
lat.capacity = flcapacity; // should be enough with some random reserve
lat.points = malloc(lat.capacity *sizeof(cart2_t));
cart2_t a1 = {-1.5*h, s3/2 *h};
cart2_t a2 = {1.5*h, s3/2 *h};
for (ptrdiff_t i1 = -nmax; i1 <= nmax; ++i1)
for (ptrdiff_t i2 = -nmax; i2 <= nmax; ++i2) {
cart2_t Apoint = cart2_add(offset, cart2_add(cart2_scale(i1, a1), cart2_scale(i2, a2)));
if (cart2norm(Apoint) <= R) {
if (lat.npoints >= lat.capacity)
printf("%zd %zd %g %g %g %g\n", lat.npoints, lat.capacity, flcapacity, R, a, unitcellS);
assert(lat.npoints < lat.capacity);
lat.points[lat.npoints] = Apoint;
lat.npoints++;
}
}
sort_cart2points_by_r(lat.points, lat.npoints);
return lat;
}
latticepoints_circle_t generate_tripoints_hor(double a, double R, cart2_t offset /* if zero, an A is in the origin */) {
double h = a / s3;
latticepoints_circle_t lat;
lat.maxR = R;
lat.npoints = 0;
int nmax = R / (1.5 * h) + 2; // max no of lattice shifts in each direction (with reserve)
double unitcellS = s3 * 3 / 2 * h * h; // unit cell area
double flcapacity = 5 + (R + 3*a) * (R + 3*a) * M_PI / unitcellS; // should be enough with some random reserve
lat.capacity = flcapacity; // should be enough with some random reserve
lat.points = malloc(lat.capacity *sizeof(cart2_t));
cart2_t a1 = {s3/2 *h, -1.5*h};
cart2_t a2 = {s3/2 *h, 1.5 * h};
for (int i1 = -nmax; i1 <= nmax; ++i1)
for (int i2 = -nmax; i2 <= nmax; ++i2) {
if (lat.npoints >= lat.capacity)
printf("%zd %zd %.12g %g %g %g\n", lat.npoints, lat.capacity, flcapacity, R, a, unitcellS);
cart2_t Apoint = cart2_add(offset, cart2_add(cart2_scale(i1, a1), cart2_scale(i2, a2)));
if (cart2norm(Apoint) <= R) {
assert(lat.npoints < lat.capacity);
lat.points[lat.npoints] = Apoint;
lat.npoints++;
}
}
sort_cart2points_by_r(lat.points, lat.npoints);
return lat;
}
int main (int argc, char **argv) {
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]; // not used
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 = 100;
while (fscanf(f, "%lf %lf", &(klist[kcount].x), &(klist[kcount].y)) == 2) {
assert(kcount < MAXKCOUNT);
++kcount;
}
fclose(f);
*/
int kcount = MAXKCOUNT;
for (int i = 0; i < kcount; ++i) {
klist[i].x = 0;
klist[i].y = 2. * 4. * M_PI / 3. / LATTICE_A / kcount * i;
}
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(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