Fixes in vswf spec.

Former-commit-id: 87e0dbd73de266801c5bed7e8d3e43aaf4a0ed0e

qpms/qpms_c.pyx

@@ -703,6 +703,7 @@ cdef class BaseSpec:
             self.s.norm = QPMS_NORMALISATION_POWER
         # set the other metadata
         cdef qpms_l_t l
+        self.s.lMax_L = -1
         cdef qpms_m_t m
         cdef qpms_vswf_type_t t
         for i in range(self.s.n):
@@ -713,7 +714,7 @@ cdef class BaseSpec:
             elif (t == QPMS_VSWF_MAGNETIC):
                 self.s.lMax_M = max(self.s.lMax_M, l)
             elif (t == QPMS_VSWF_LONGITUDINAL):
-                self.s.lMax.L = max(self.s.lMax_L, l)
+                self.s.lMax_L = max(self.s.lMax_L, l)
             else:
                 raise ValueError # If this happens, it's probably a bug, as it should have failed already at qpms_uvswfi2tmn
             self.s.lMax = max(self.s.lMax, l)

qpms/translations.c

@@ -1165,7 +1165,7 @@ qpms_errno_t qpms_trans_calculator_get_trans_array(const qpms_trans_calculator *
 {
   assert(c->normalisation == destspec->norm && c->normalisation == srcspec->norm);
   assert(c->lMax >= destspec->lMax && c->lMax >= srcspec->lMax);
-  assert(!destspec->lMax_L && !srcspec->lMax_L);
+  assert(destspec->lMax_L < 0 && srcspec->lMax_L < 0);
   complex double A[c->nelem][c->nelem];
   complex double B[c->nelem][c->nelem];
   qpms_errno_t retval = qpms_trans_calculator_get_AB_arrays(c,

qpms/vswf.c

@@ -25,9 +25,10 @@ qpms_errno_t qpms_vswf_set_spec_append(qpms_vswf_set_spec_t *s, const qpms_uvswf
   qpms_vswf_type_t t;
   if (qpms_uvswfi2tmn(u, &t, &m, &l)!=QPMS_SUCCESS) return QPMS_ERROR; // TODO WARN
   if (s->n + 1 > s->capacity) {
-    size_t newcap = (s->capacity > 32) ? 32 : 2*s->capacity;
+    size_t newcap = (s->capacity < 32) ? 32 : 2*s->capacity;
     qpms_uvswfi_t *newmem = realloc(s->ilist, newcap * sizeof(qpms_uvswfi_t));
     if (newmem == NULL) return QPMS_ENOMEM; // TODO WARN
+    s->capacity = newcap;
     s->ilist = newmem;
   }
   s->ilist[s->n] = u;

tests/ss_syms_packs.c

@@ -4,9 +4,16 @@ typedef int qpms_gmi_t;// There is something wrong in the includes, apparently.
 #include <qpms/scatsystem.h>
 #include <stdlib.h>
 #include <qpms/vswf.h>
+#include <qpms/indexing.h>
+#include <stdio.h>
 #include "staticgroups.h"
 
 const qpms_finite_group_t *D3h = &QPMS_FINITE_GROUP_D3h;
+const qpms_finite_group_t *C4v = &QPMS_FINITE_GROUP_C4v;
+const qpms_finite_group_t *TRIVG = &QPMS_FINITE_GROUP_trivial_g;
+const qpms_finite_group_t *C2v = &QPMS_FINITE_GROUP_C2v;
+const qpms_finite_group_t *D2h = &QPMS_FINITE_GROUP_D2h;
+const qpms_finite_group_t *D4h = &QPMS_FINITE_GROUP_D4h;
 
 double uniform_random(double min, double max) {
   double random_value = min + (max-min)*(double)rand()/RAND_MAX;
@@ -16,10 +23,22 @@ double uniform_random(double min, double max) {
 int main()
 {
   srand(666);
-
+#if 0
   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);
+#else
+  // Only electric waves
+  qpms_vswf_set_spec_t *b1 = qpms_vswf_set_spec_init(), 
+                       *b2 = qpms_vswf_set_spec_init();
+  b1->norm = b2-> norm = QPMS_NORMALISATION_POWER_CS;
+  for(qpms_l_t l = 1; l <= 1; ++l)
+    for (qpms_m_t m = -l; m <= l; ++m)
+      qpms_vswf_set_spec_append(b1, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
+  for(qpms_l_t l = 1; l <= 2; ++l)
+    for (qpms_m_t m = -l; m <= l; ++m)
+      qpms_vswf_set_spec_append(b2, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
+#endif
   qpms_tmatrix_t *t1 = qpms_tmatrix_init(b1);
   qpms_tmatrix_t *t2 = qpms_tmatrix_init(b2);
 
@@ -39,7 +58,11 @@ int main()
   protoss.p = plist;
   protoss.p_count=3;
 
-  qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, D3h);
+  qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, D4h);
+
+  printf("p_count: %d, tm_count: %d, nirreps: %d, orbit_type_count: %d\n",
+      (int)ss->p_count, (int)ss->tm_count, (int)ss->sym->nirreps,
+      (int)ss->orbit_type_count);
 
   const double k = 1.7;
 
@@ -61,6 +84,8 @@ int main()
     double err = cabs(S_full[i] - S_recfull[i]);
     maxerr = (err > maxerr) ? err : maxerr;
   }
+
+  printf("maxerr: %lg\n", maxerr);
   
   for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) free(S_packed[iri]);
   free(S_full);