QPMS
/
qpms
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

Fix orbit building 

Former-commit-id: eff33b43a5f7f4994e56cd2ef83be5fe10db6cfb
This commit is contained in:
Marek Nečada 2019-03-11 22:46:16 +00:00
parent 04a181ae9b
commit 431c8b9933
1 changed files with 6 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
qpms/scatsystem.c
View File

@ -374,6 +374,9 @@ static void add_orbit_type(qpms_scatsys_t *ss, const qpms_ss_orbit_type_t *ot_cu
#ifdef DUMP_ORBIT_ACTION #ifdef DUMP_ORBIT_ACTION
fprintf(stderr, "Orbit action:\n"); fprintf(stderr, "Orbit action:\n");
for (qpms_gmi_t gmi = 0; gmi < ss->sym->order; ++gmi) { for (qpms_gmi_t gmi = 0; gmi < ss->sym->order; ++gmi) {
const qpms_quat4d_t q = qpms_quat_4d_from_2c(ss->sym->rep3d[gmi].rot);
fprintf(stderr, "%+d[%g %g %g %g] ", (int)ss->sym->rep3d[gmi].det,
q.c1, q.ci, q.cj, q.ck);
fprintf(stderr, "%s\t", (ss->sym->permrep && ss->sym->permrep[gmi])? fprintf(stderr, "%s\t", (ss->sym->permrep && ss->sym->permrep[gmi])?
ss->sym->permrep[gmi] : ""); ss->sym->permrep[gmi] : "");
for (qpms_ss_orbit_pi_t pi = 0; pi < ot_new->size; ++pi) for (qpms_ss_orbit_pi_t pi = 0; pi < ot_new->size; ++pi)
@ -581,8 +584,8 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qp
ss->p[ss->p_count] = newparticle; ss->p[ss->p_count] = newparticle;
++(ss->p_count); ++(ss->p_count);
} }
ss->p_sym_map[gmi + pi * sym->order] = pi; ss->p_sym_map[gmi + pi * sym->order] = pj;
if (new_orbit) { if (new_orbit) {
// Now check whether the particle (result of the symmetry op) is already in the current orbit // Now check whether the particle (result of the symmetry op) is already in the current orbit
qpms_ss_orbit_pi_t opj; qpms_ss_orbit_pi_t opj;
@ -603,7 +606,7 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qp
assert(0 == sym->order % ot_current.size); assert(0 == sym->order % ot_current.size);
if (oti == ss->orbit_type_count) // MISS, add the new orbit type if (oti == ss->orbit_type_count) // MISS, add the new orbit type
add_orbit_type(ss, &ot_current); add_orbit_type(ss, &ot_current);
// Walk through the orbit again and set up the orbit info of the particles // Walk through the orbit again and set up the orbit info of the particles
for (qpms_ss_orbit_pi_t opi = 0; opi < ot_current.size; ++opi) { for (qpms_ss_orbit_pi_t opi = 0; opi < ot_current.size; ++opi) {
const qpms_ss_pi_t pi_opi = current_orbit[opi]; const qpms_ss_pi_t pi_opi = current_orbit[opi];