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Debug dump projectors and action matrices. 

Former-commit-id: d2c573b98bc06f019a28d462eac4459771889932
This commit is contained in:
Marek Nečada 2019-03-11 12:11:19 +00:00
parent 297995690a
commit 99db225b02
1 changed files with 51 additions and 2 deletions
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53
qpms/scatsystem.c
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@ -371,6 +371,16 @@ static void add_orbit_type(qpms_scatsys_t *ss, const qpms_ss_orbit_type_t *ot_cu
memcpy(ot_new->action, ot_current->action, actionsiz);
// N.B. we copied mostly garbage ^^^, most of it is initialized just now:
extend_orbit_action(ss, ot_new);
#ifdef DUMP_ORBIT_ACTION
fprintf(stderr, "Orbit action:\n");
for (qpms_gmi_t gmi = 0; gmi < ss->sym->order; ++gmi) {
fprintf(stderr, "%s\t", (ss->sym->permrep && ss->sym->permrep[gmi])?
ss->sym->permrep[gmi] : "");
for (qpms_ss_orbit_pi_t pi = 0; pi < ot_new->size; ++pi)
fprintf(stderr, "%d\t", (int) ot_new->action[gmi + pi*ss->sym->order]);
fprintf(stderr, "\n");
}
#endif
ss->otspace_end += actionsiz;
const size_t tmsiz = sizeof(ot_current->tmatrices[0]) * ot_current->size;
@ -417,7 +427,8 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qp
qpms_l_t lMax = 0; // the overall lMax of all base specs.
qpms_normalisation_t normalisation = QPMS_NORMALISATION_UNDEF;
// First, determine the rough radius of the array
// First, determine the rough radius of the array; it should be nonzero
// in order to particle position equivalence work correctly
double lenscale = 0;
{
double minx = +INFINITY, miny = +INFINITY, minz = +INFINITY;
@ -430,7 +441,7 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qp
maxy = MAX(maxy,orig->p[i].pos.y);
maxz = MAX(maxz,orig->p[i].pos.z);
}
lenscale = ((maxx-minx)+(maxy-miny)+(maxz-minz)) / 3;
lenscale = (fabs(maxx)+fabs(maxy)+fabs(maxz)+(maxx-minx)+(maxy-miny)+(maxz-minz)) / 3;
}
// Second, check that there are no duplicit positions in the input system.
@ -589,6 +600,7 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qp
qpms_ss_oti_t oti;
for(oti = 0; oti < ss->orbit_type_count; ++oti)
if (orbit_types_equal(&ot_current, &(ss->orbit_types[oti]))) break; // HIT, orbit type already exists
assert(0 == sym->order % ot_current.size);
if (oti == ss->orbit_type_count) // MISS, add the new orbit type
add_orbit_type(ss, &ot_current);
@ -706,6 +718,24 @@ complex double *qpms_orbit_action_matrix(complex double *target,
for(size_t col = 0; col < bspec->n; ++col)
target[n*n*N*Row + n*Col + n*N*row + col] = tmp[row][col]; //CHECKCONJ
}
#ifdef DUMP_ACTIONMATRIX
fprintf(stderr,"%d: %s\n",
(int) g, (sym->permrep && sym->permrep[g])?
sym->permrep[g] : "");
for (size_t Row = 0; Row < ot->size; ++Row) {
fprintf(stderr, "--------------------------\n");
for (size_t row = 0; row < bspec->n; ++row) {
for (size_t Col = 0; Col < ot->size; ++Col) {
fprintf(stderr, "| ");
for (size_t col = 0; col < bspec->n; ++col)
fprintf(stderr, "%+2.3f%+2.3fj ", creal(target[n*n*N*Row + n*Col + n*N*row + col]),cimag(target[n*n*N*Row + n*Col + n*N*row + col]));
}
fprintf(stderr, "|\n");
}
}
fprintf(stderr, "-------------------------------\n\n");
#endif
return target;
}
@ -731,6 +761,9 @@ complex double *qpms_orbit_irrep_projector_matrix(complex double *target,
for(qpms_gmi_t g = 0; g < sym->order; ++g) {
// We use the diagonal elements of D_g
complex double D_g_conj = sym->irreps[iri].m[g*d*d + partner*d + partner];
#ifdef DUMP_ACTIONMATRIX
fprintf(stderr,"(factor %+g%+gj) ", creal(D_g_conj), cimag(D_g_conj));
#endif
qpms_orbit_action_matrix(tmp, ot, bspec, sym, g);
// TODO kahan sum?
for(size_t i = 0; i < n*n*N*N; ++i)
@ -738,6 +771,22 @@ complex double *qpms_orbit_irrep_projector_matrix(complex double *target,
}
}
free(tmp);
#ifdef DUMP_PROJECTORMATRIX
fprintf(stderr,"Projector %d (%s):\n", (int) iri,
sym->irreps[iri].name?sym->irreps[iri].name:"");
for (size_t Row = 0; Row < ot->size; ++Row) {
fprintf(stderr, "--------------------------\n");
for (size_t row = 0; row < bspec->n; ++row) {
for (size_t Col = 0; Col < ot->size; ++Col) {
fprintf(stderr, "| ");
for (size_t col = 0; col < bspec->n; ++col)
fprintf(stderr, "%+2.3f%+2.3fj ", creal(target[n*n*N*Row + n*Col + n*N*row + col]),cimag(target[n*n*N*Row + n*Col + n*N*row + col]));
}
fprintf(stderr, "|\n");
}
}
fprintf(stderr, "-------------------------------\n\n");
#endif
return target;
}