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Numbering the orbits of the same type. 

Former-commit-id: 2911e40cbf8fce5f7fe6fe5c26fccdfb1fad5357
This commit is contained in:
Marek Nečada 2019-03-07 07:42:49 +00:00
parent a4b0022305
commit 0053eeb953
2 changed files with 6 additions and 1 deletions
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3
qpms/scatsystem.c
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@ -400,6 +400,7 @@ static void add_orbit_type(qpms_scatsys_t *ss, const qpms_ss_orbit_type_t *ot_cu
"The cumulative size of the symmetry-adapted bases is wrong; " "The cumulative size of the symmetry-adapted bases is wrong; "
"expected %d = %d * %d, got %d.", "expected %d = %d * %d, got %d.",
ot_new->size * bspecn, ot_new->size, bspecn, bs_cumsum); ot_new->size * bspecn, ot_new->size, bspecn, bs_cumsum);
ot_new->instance_count = 0;
} }
@ -580,7 +581,9 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qp
const qpms_ss_pi_t pi_opi = current_orbit[opi]; const qpms_ss_pi_t pi_opi = current_orbit[opi];
ss->p_orbitinfo[pi_opi].t = oti; ss->p_orbitinfo[pi_opi].t = oti;
ss->p_orbitinfo[pi_opi].p = opi; ss->p_orbitinfo[pi_opi].p = opi;
ss->p_orbitinfo[pi_opi].osn = ss->orbit_types[oti].instance_count;
} }
ss->orbit_types[oti].instance_count++;
} }
} }
// Possibly free some space using the new ss->p_count instead of (old) ss->p_count*sym->order // Possibly free some space using the new ss->p_count instead of (old) ss->p_count*sym->order

4
qpms/scatsystem.h
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@ -352,13 +352,15 @@ typedef struct qpms_ss_orbit_type_t {
* TODO doc. * TODO doc.
*/ */
complex double *irbases; complex double *irbases;
/// TODO doc.
size_t instance_count;
} qpms_ss_orbit_type_t; } qpms_ss_orbit_type_t;
/// Auxillary type used in qpms_scatsys_t that identifies the particle's orbit and its id inside that orbit. /// Auxillary type used in qpms_scatsys_t that identifies the particle's orbit and its id inside that orbit.
typedef struct qpms_ss_particle_orbitinfo { typedef struct qpms_ss_particle_orbitinfo {
qpms_ss_oti_t t; ///< Orbit type. qpms_ss_oti_t t; ///< Orbit type.
#define QPMS_SS_P_ORBITINFO_UNDEF (-1) ///< This labels that the particle has not yet been assigned to an orbit. #define QPMS_SS_P_ORBITINFO_UNDEF (-1) ///< This labels that the particle has not yet been assigned to an orbit.
ptrdiff_t osn; ///< "Serial number" of the orbit in the given type. TODO type and more doc.
qpms_ss_orbit_pi_t p; ///< Order (sija, ei rankki) of the particle inside that orbit type. qpms_ss_orbit_pi_t p; ///< Order (sija, ei rankki) of the particle inside that orbit type.
} qpms_ss_particle_orbitinfo_t; } qpms_ss_particle_orbitinfo_t;