fix error in PAO norm calculation (#179)

tom-bickley · web-flow · commit 690ff4a2e2b7 · 2025-08-12T11:40:43.000+01:00
diff --git a/nbed/localizers/virtual/projected_atomic.py b/nbed/localizers/virtual/projected_atomic.py
@@ -97,7 +97,7 @@ def _localize_virtual_spin_pao(
     pao_norms = np.einsum(
         "ji,ji->i",
         pao_projector[:n_act_aos],
-        ao_overlap[:n_act_aos, :n_act_aos] @ pao_projector[:n_act_aos],
+        (ao_overlap @ pao_projector)[:n_act_aos],
     )
     # do we need to scale the norm by the system size?
     # pao_norms /= n_act_aos

Original file line number	Diff line number	Diff line change
`@@ -97,7 +97,7 @@ def _localize_virtual_spin_pao(`
`97`	`97`	`pao_norms = np.einsum(`
`98`	`98`	`"ji,ji->i",`
`99`	`99`	`pao_projector[:n_act_aos],`
`100`		`- ao_overlap[:n_act_aos, :n_act_aos] @ pao_projector[:n_act_aos],`
	`100`	`+ (ao_overlap @ pao_projector)[:n_act_aos],`
`101`	`101`	`)`
`102`	`102`	`# do we need to scale the norm by the system size?`
`103`	`103`	`# pao_norms /= n_act_aos`