Merge pull request #20 from josuelandinez/master

fix mo_coeff dimensions
TREX-CoE · Aug 5, 2023 · db1e71a · db1e71a
2 parents e13b79d + 8dd1cb9
commit db1e71a
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/src/trexio_tools/converters/pyscf_to_trexio.py b/src/trexio_tools/converters/pyscf_to_trexio.py
@@ -304,7 +304,8 @@ def pyscf_to_trexio(
                 mo_energy = mo_energy_read[ns]
                 mo_coeff = mo_coeff_read[ns]
 
-            mo_num = len(mo_coeff)
+            mo_num = len(mo_coeff[0])
+
             mo_spin_all += [spin for _ in range(mo_num)]
 
             # mo reordering because mo_coeff[:,mo_i]!!