289 lines
9.0 KiB
C
289 lines
9.0 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
|
|
|
|
#ifdef HAVE_CONFIG_H
|
|
#include <config.h>
|
|
#endif
|
|
|
|
#include "transop_ewald_cmdline.h"
|
|
|
|
#include <stdio.h>
|
|
#include <math.h>
|
|
#include <string.h>
|
|
#include <errno.h>
|
|
#define LATTICESUMS32
|
|
#include <qpms/translations.h>
|
|
#include <qpms/lattices.h>
|
|
#include <qpms/qpms_error.h>
|
|
#include <gsl/gsl_const_mksa.h>
|
|
|
|
// 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):
|
|
//
|
|
|
|
/** Parse a given number of doubles from a string.
|
|
*
|
|
* The doubles can be separated by whitespaces, comma or semicolon.
|
|
*
|
|
* \return If the string included up to n doubles, number of parsed doubles.
|
|
* If more, n+1.
|
|
*/
|
|
size_t qpms_parse_ndoubles(
|
|
double *target,
|
|
size_t n,
|
|
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.");
|
|
|
|
// Replace commas and semicolons with whitespaces
|
|
for (char *c = dup; *c; ++c)
|
|
if (*c == ',' || *c == ';')
|
|
*c = ' ';
|
|
|
|
errno = 0;
|
|
size_t i = 0;
|
|
|
|
const char *beg = dup;
|
|
while(*beg) {
|
|
char *endptr;
|
|
double parsed = strtod(beg, endptr);
|
|
if (endptr > beg) {
|
|
if (i >= n) {
|
|
errno = EOVERFLOW;
|
|
QPMS_WARN("Supplied string contains additional numbers"
|
|
" (expected only %zd numbers): %s\n", n, beg);
|
|
goto qpms_parse_ndoubles_cleanup;
|
|
}
|
|
else
|
|
target[i] = parsed;
|
|
++i;
|
|
beg = endptr;
|
|
} 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_ndoubles_cleanup;
|
|
}
|
|
++beg;
|
|
}
|
|
}
|
|
}
|
|
|
|
qpms_parse_ndoubles_cleanup:
|
|
free(dup);
|
|
return i;
|
|
}
|
|
|
|
// 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;
|
|
errno = 0;
|
|
|
|
const char *beg = dup;
|
|
while(*beg) {
|
|
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));
|
|
}
|
|
beg = endptr;
|
|
} 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);
|
|
|
|
}
|