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Hexlattice ewald macro option to read k vectors from stdin 

Former-commit-id: d0d48d789344b52a272540283bc142f4186aae1b
This commit is contained in:
Marek Nečada 2018-09-19 12:39:52 +03:00
parent 12c92a6423
commit f45b11928e
1 changed files with 29 additions and 7 deletions
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36
qpms/apps/hexlattice_ewald.c
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@ -1,4 +1,5 @@
// c99 -o ew_altin -DALTIN -Wall -I ../.. -O2 -ggdb -DLATTICESUMS32 hexlattice_ewald.c ../translations.c ../ewald.c ../ewaldsf.c ../gaunt.c ../lattices2d.c -lgsl -lm -lblas // c99 -o ew_altin -DALTIN -Wall -I ../.. -O2 -ggdb -DLATTICESUMS32 hexlattice_ewald.c ../translations.c ../ewald.c ../ewaldsf.c ../gaunt.c ../lattices2d.c -lgsl -lm -lblas
// c99 -o ew_kin -DALTIN -DKSTDIN -Wall -I ../.. -O2 -ggdb -DLATTICESUMS32 hexlattice_ewald.c ../translations.c ../ewald.c ../ewaldsf.c ../gaunt.c ../lattices2d.c -lgsl -lm -lblas
// c99 -o ew -Wall -I ../.. -O2 -ggdb -DLATTICESUMS32 hexlattice_ewald.c ../translations.c ../ewald.c ../ewaldsf.c ../gaunt.c ../lattices2d.c -lgsl -lm -lblas // c99 -o ew -Wall -I ../.. -O2 -ggdb -DLATTICESUMS32 hexlattice_ewald.c ../translations.c ../ewald.c ../ewaldsf.c ../gaunt.c ../lattices2d.c -lgsl -lm -lblas
#include <stdio.h> #include <stdio.h>
#include <math.h> #include <math.h>
@ -9,7 +10,9 @@
#define MAXOMEGACOUNT 1000 #define MAXOMEGACOUNT 1000
#define MAXKCOUNT 100 #define MAXKCOUNT 100 // serves as klist default buffer size if KSTDIN is defined
#define KMINCOEFF 0.998 // not used if KSTDIN defined
#define KMAXCOEFF 1.002 // not used if KSTDIN defined
#define KLAYERS 20 #define KLAYERS 20
#define RLAYERS 20 #define RLAYERS 20
@ -36,7 +39,6 @@ int main (int argc, char **argv) {
char *errfile = NULL; char *errfile = NULL;
if (argc > 3) if (argc > 3)
errfile = argv[3]; errfile = argv[3];
cart2_t klist[MAXKCOUNT];
#ifdef ALTIN // omega is provided on command line #ifdef ALTIN // omega is provided on command line
char *omegastr = argv[1]; char *omegastr = argv[1];
@ -52,6 +54,7 @@ int main (int argc, char **argv) {
} }
fclose(f); fclose(f);
#endif #endif
/*f = fopen(kfile, "r"); /*f = fopen(kfile, "r");
int kcount = 100; int kcount = 100;
while (fscanf(f, "%lf %lf", &(klist[kcount].x), &(klist[kcount].y)) == 2) { while (fscanf(f, "%lf %lf", &(klist[kcount].x), &(klist[kcount].y)) == 2) {
@ -61,11 +64,26 @@ int main (int argc, char **argv) {
fclose(f); fclose(f);
*/ */
#ifdef KSTDIN
size_t kcount = 0;
size_t klist_capacity = MAXKCOUNT;
cart2_t *klist = malloc(sizeof(cart2_t) * klist_capacity);
while (fscanf(f, "%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
cart2_t klist[MAXKCOUNT];
int kcount = MAXKCOUNT; int kcount = MAXKCOUNT;
for (int i = 0; i < kcount; ++i) { // TODO this should depend on orientation... for (int i = 0; i < kcount; ++i) { // TODO this should depend on orientation...
klist[i].x = 0; klist[i].x = 0;
klist[i].y = 2. * 4. * M_PI / 3. / LATTICE_A / kcount * i; klist[i].y = (4.* M_PI / 3. / LATTICE_A) * (KMINCOEFF + (KMAXCOEFF-KMINCOEFF)/kcount*i);
} }
#endif
const double refindex = REFINDEX; const double refindex = REFINDEX;
const double h = LATTICE_H; const double h = LATTICE_H;
@ -94,11 +112,11 @@ int main (int argc, char **argv) {
const point2d pshift0 = {0, 0}; const point2d pshift0 = {0, 0};
point2d pshiftAB = {0, 0}, pshiftBA = {0,0}; point2d pshiftAB = {0, 0}, pshiftBA = {0,0};
if(rs_orientation == TRIANGULAR_VERTICAL) { // CHECKSIGN if(rs_orientation == TRIANGULAR_VERTICAL) { // CHECKSIGN
pshiftAB.x = h; pshiftAB.x = h/2;
pshiftBA.x = -h; pshiftBA.x = -h/2;
} else { // CHECKSIGN } else { // CHECKSIGN
pshiftAB.y = -h; pshiftAB.y = -h/2;
pshiftBA.y = h; pshiftBA.y = h/2;
} }
qpms_trans_calculator *c = qpms_trans_calculator_init(lMax, QPMS_NORMALISATION_POWER); // vai POWER_CS? qpms_trans_calculator *c = qpms_trans_calculator_init(lMax, QPMS_NORMALISATION_POWER); // vai POWER_CS?
@ -185,6 +203,10 @@ int main (int argc, char **argv) {
fclose(out); fclose(out);
if(err) fclose(err); if(err) fclose(err);
#ifdef KSTDIN
free(klist)
#endif
triangular_lattice_gen_free(Klg); triangular_lattice_gen_free(Klg);
triangular_lattice_gen_free(Rlg); triangular_lattice_gen_free(Rlg);
} }