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Fix memory leaks; use error macros 

Former-commit-id: eee02afb23fe4c2be815c64be3a8bb589506a6e7
This commit is contained in:
Marek Nečada 2020-01-28 08:16:15 +02:00
parent 609b6e6265
commit c7c27c4731
2 changed files with 16 additions and 19 deletions
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31
qpms/scatsystem.c
View File

@ -133,8 +133,7 @@ static void add_orbit_type(qpms_scatsys_t *ss, const qpms_ss_orbit_type_t *ot_cu
bs_cumsum += lastbs;
ot_new->irbase_cumsizes[iri] = bs_cumsum;
}
if(bs_cumsum != ot_new->size * bspecn)
qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
QPMS_ENSURE(bs_cumsum == ot_new->size * bspecn,
"The cumulative size of the symmetry-adapted bases is wrong; "
"expected %d = %d * %d, got %d.",
ot_new->size * bspecn, ot_new->size, bspecn, bs_cumsum);
@ -275,15 +274,17 @@ qpms_scatsys_at_omega_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig,
if (tmj < ss->tm_count) { // HIT, transformed T-matrix already exists
//TODO some "rounding error cleanup" symmetrisation could be performed here?
qpms_tmatrix_free(transformed);
free(m);
} else { // MISS, save the matrix (also the "abstract" one)
ssw->tm[ss->tm_count] = transformed;
ss->tm[ss->tm_count].tmgi = ss->tm[tmi].tmgi;
qpms_tmatrix_operation_compose_chain_init(&(ss->tm[ss->tm_count].op), 2, 1);
qpms_tmatrix_operation_compose_chain_init(&(ss->tm[ss->tm_count].op), 2, 1); // FIXME MEMLEAK
struct qpms_tmatrix_operation_compose_chain * const o = &(ss->tm[ss->tm_count].op.op.compose_chain);
o->ops[0] = & ss->tm[tmi].op; // Let's just borrow this
o->ops_owned[0] = false;
o->opmem[0].typ = QPMS_TMATRIX_OPERATION_LRMATRIX;
o->opmem[0].op.lrmatrix.m = m;
o->opmem[0].op.lrmatrix.owns_m = true;
o->opmem[0].op.lrmatrix.m_size = d * d;
o->ops[1] = o->opmem;
o->ops_owned[1] = true;
@ -462,6 +463,9 @@ qpms_scatsys_at_omega_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig,
void qpms_scatsys_free(qpms_scatsys_t *ss) {
if(ss) {
QPMS_ASSERT(ss->tm);
for(qpms_ss_tmi_t tmi = 0; tmi < ss->tm_count; ++tmi)
qpms_tmatrix_operation_clear(&ss->tm[tmi].op);
free(ss->tm);
free(ss->tmg);
free(ss->p);
@ -471,6 +475,7 @@ void qpms_scatsys_free(qpms_scatsys_t *ss) {
free(ss->otspace);
free(ss->p_orbitinfo);
free(ss->orbit_types);
free(ss->saecv_ot_offsets);
free(ss->saecv_sizes);
free(ss->p_by_orbit);
qpms_trans_calculator_free(ss->c);
@ -665,27 +670,18 @@ complex double *qpms_orbit_irrep_basis(size_t *basis_size,
complex double *V_H; QPMS_CRASHING_MALLOC(V_H, n*n*N*N*sizeof(complex double));
// THIS SHOULD NOT BE NECESSARY
complex double *U; QPMS_CRASHING_MALLOC(U, n*n*N*N*sizeof(complex double));
double *s; QPMS_CRASHING_MALLOC(s, n*N*sizeof(double));
double *s; QPMS_CRASHING_MALLOC(s, n*N*sizeof(double));
int info = LAPACKE_zgesdd(LAPACK_ROW_MAJOR,
QPMS_ENSURE_SUCCESS(LAPACKE_zgesdd(LAPACK_ROW_MAJOR,
'A', // jobz; overwrite projector with left sg.vec. and write right into V_H
n*N /* m */, n*N /* n */, projector /* a */, n*N /* lda */,
s /* s */, U /* u */, n*N /* ldu, irrelev. */, V_H /* vt */,
n*N /* ldvt */);
if (info) qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
"Something went wrong with the SVD.");
n*N /* ldvt */));
size_t bs;
for(bs = 0; bs < n*N; ++bs) {
#if 0
qpms_pr_debug_at_flf(__FILE__, __LINE__, __func__,
"%d. irrep, %zd. SV: %.16lf", (int) iri, bs, s[bs]);
#endif
if(s[bs] > 1 + SVD_ATOL) qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
"%zd. SV too large: %.16lf", bs, s[bs]);
if(s[bs] > SVD_ATOL && fabs(1-s[bs]) > SVD_ATOL)
qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
QPMS_ENSURE(s[bs] <= 1 + SVD_ATOL, "%zd. SV too large: %.16lf", bs, s[bs]);
QPMS_ENSURE(!(s[bs] > SVD_ATOL && fabs(1-s[bs]) > SVD_ATOL),
"%zd. SV in the 'wrong' interval: %.16lf", bs, s[bs]);
if(s[bs] < SVD_ATOL) break;
}
@ -694,6 +690,7 @@ complex double *qpms_orbit_irrep_basis(size_t *basis_size,
if(newtarget) QPMS_CRASHING_REALLOC(target, bs*N*n*sizeof(complex double));
if(basis_size) *basis_size = bs;
free(s);
free(U);
free(V_H);
free(projector);

4
qpms/translations.c
View File

@ -290,8 +290,8 @@ void qpms_trans_calculator_free(qpms_trans_calculator *c) {
free(c->A_multipliers);
free(c->B_multipliers[0]);
free(c->B_multipliers);
#ifdef LATTICESUMS
qpms_ewald3_constants_free(e3c);
#ifdef LATTICESUMS32
qpms_ewald3_constants_free(c->e3c);
#endif
free(c->legendre0);
free(c);