Fixes for both frozen and active spaces

BoothGroup · Jul 5, 2023 · 07b9510 · 07b9510
1 parent a21be09
commit 07b9510
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Showing 3 changed files with 953 additions and 1,998 deletions.
diff --git a/ebcc/codegen/GCCSDtp.py b/ebcc/codegen/GCCSDtp.py
@@ -16,14 +16,14 @@ def energy(f=None, v=None, nocc=None, nvir=None, t1=None, t2=None, t3=None, **kw
     return e_cc
 
 def update_amps(f=None, v=None, space=None, t1=None, t2=None, t3=None, **kwargs):
-    nocc = space.nocc
-    nvir = space.nvir
+    nocc = space.ncocc
+    nvir = space.ncvir
     naocc = space.naocc
     navir = space.navir
     so = np.ones((nocc,), dtype=bool)
     sv = np.ones((nvir,), dtype=bool)
-    sO = space.active[space.occupied]
-    sV = space.active[space.virtual]
+    sO = space.active[space.correlated][space.occupied[space.correlated]]
+    sV = space.active[space.correlated][space.virtual[space.correlated]]
 
     # T amplitudes
     t1new = np.zeros(((nocc, nvir)), dtype=np.float64)