free memory in PyDuck

2025-05-06 23:34:42 +02:00 · 2025-03-27 10:59:07 +01:00 · 2025-03-27 10:59:07 +01:00 · 35c2864ea7
commit 35c2864ea7
parent a8d89aa933
1 changed files with 2 additions and 0 deletions
--- a/PyDuck.py
+++ b/PyDuck.py
@ -318,6 +318,8 @@ if print_2e:

 # Free memory
 del ovlp, v1e, t1e, x, y, z, mol
+if print_2e and not(mmap_2e):
+    del eri_ao
 if args.use_cap:
    del cap_ao, pc
 gc.collect()