fix

RagnarB83 · Oct 23, 2024 · 7db8587 · 7db8587
1 parent f60fb53
commit 7db8587
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/ash/interfaces/interface_pyscf.py b/ash/interfaces/interface_pyscf.py
@@ -48,6 +48,7 @@ def __init__(self, printsetting=False, printlevel=2, numcores=1, label="pyscf",
         self.theorytype="QM"
         self.analytic_hessian=True
         self.printlevel=printlevel
+        self.functional=functional
         #if self.printlevel >= 2:
         print_line_with_mainheader("PySCFTheory initialization")