Triples fixes

BoothGroup · Jul 27, 2024 · 8a96ac6 · 8a96ac6
1 parent 55c57a1
commit 8a96ac6
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Showing 2 changed files with 6 additions and 1 deletion.
diff --git a/ebcc/codegen/bootstrap_CC3.py b/ebcc/codegen/bootstrap_CC3.py
@@ -3,6 +3,7 @@
 """
 
 import sys
+sys.setrecursionlimit(100000)
 
 import pdaggerq
 from albert.qc._pdaggerq import import_from_pdaggerq
@@ -107,7 +108,7 @@
     for name, codegen in code_generators.items():
         if name == "einsum":
             kwargs = {
-                "preamble": "t1new = Namespace()\nt2new = Namespace()" if spin == "uhf" else None,
+                "preamble": "t1new = Namespace()\nt2new = Namespace()\nt3new = Namespace()" if spin == "uhf" else None,
                 "as_dict": True,
             }
         else:

diff --git a/ebcc/codegen/bootstrap_common.py b/ebcc/codegen/bootstrap_common.py
@@ -39,6 +39,8 @@
 default_indices = {
     "o": OCC_INDICES,
     "v": VIRT_INDICES,
+    "O": [i.upper() for i in OCC_INDICES],
+    "V": [i.upper() for i in VIRT_INDICES],
     "b": ["x", "y", "z", "b0", "b1", "b2", "b3"],
     "x": ["P", "Q", "R", "S", "x0", "x1", "x2", "x3", "x4", "x5", "x7"],
 }
@@ -50,6 +52,8 @@
 default_sizes = {
     "o": 200,
     "v": 1000,
+    "O": 8,
+    "V": 16,
     "b": 10,
     "x": 3000,
 }