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Dump the whole translation matrix... 

The translation matrix has non-zero diagonal elements (which is
obviously wrong).


Former-commit-id: 91fbec3412af62799eec2784ddd5d4e43c30d7a4
This commit is contained in:
Marek Nečada 2019-03-12 15:07:04 +02:00
parent b51b3bd7d0
commit b97f3e6e2e
1 changed files with 35 additions and 2 deletions
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37
tests/sss2.c
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@ -23,7 +23,7 @@ double uniform_random(double min, double max) {
int main()
{
srand(666);
#if 0
#if 1
qpms_vswf_set_spec_t
*b1 = qpms_vswf_set_spec_from_lMax(1,QPMS_NORMALISATION_POWER_CS),
*b2 = qpms_vswf_set_spec_from_lMax(2,QPMS_NORMALISATION_POWER_CS);
@ -55,7 +55,7 @@ int main()
t2->m[i + i*b2->n] = 1;
#endif
const cart3_t pp1 = {0, 0, 1};
const cart3_t pp1 = {1, 2, 0};
qpms_tmatrix_t * tmlist[] = {t1, t2};
qpms_particle_tid_t plist[] = {{pp1, 0}};
@ -75,6 +75,39 @@ int main()
complex double *S_full = qpms_scatsys_build_translation_matrix_full(
NULL, ss, k);
{
const size_t full_len = ss->fecv_size;
size_t fullvec_offset_dest = 0;
for (qpms_ss_pi_t pdest = 0; pdest < ss->p_count; pdest++) {
size_t fullvec_offset_src = 0;
const size_t bspecn_dest = ss->tm[ss->p[pdest].tmatrix_id]->spec->n;
for (qpms_ss_pi_t psrc = 0; psrc < ss->p_count; psrc++) {
const size_t bspecn_src = ss->tm[ss->p[psrc].tmatrix_id]->spec->n;
fprintf(stderr, "Translation matrix element %d<-%d; (%g %g %g)<-(%g %g %g):\n",
(int)pdest, (int)psrc, ss->p[pdest].pos.x, ss->p[pdest].pos.y, ss->p[pdest].pos.z,
ss->p[psrc].pos.x, ss->p[psrc].pos.y, ss->p[psrc].pos.z);
for(size_t row = 0; row < bspecn_dest; ++row) {
for(size_t col = 0; col < bspecn_src; ++col)
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_full[full_len * (fullvec_offset_dest+row) + fullvec_offset_src+col]),
cimag(S_full[full_len * (fullvec_offset_dest+row) + fullvec_offset_src+col]));
fputc('\n', stderr);
fullvec_offset_src += bspecn_src;
}
fullvec_offset_dest += bspecn_dest;
}
}
}
{
fputs("\n\n", stderr);
const size_t full_len = ss->fecv_size;
for (size_t row = 0 ; row < full_len; ++row) {
for (size_t col = 0 ; col < full_len; ++col)
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_full[full_len * row + col]), cimag(S_full[full_len * row + col]));
fputc('\n', stderr);
}
}
complex double *S_packed[ss->sym->nirreps];
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri)
S_packed[iri] = qpms_scatsys_irrep_pack_matrix(NULL,