Add function to rotate vibrational Hamiltonian to VSCF basis

pennylane/qchem/__init__.py

@@ -82,4 +82,4 @@
     taper_hf,
     taper_operation,
 )
-from .vibrational import optimize_geometry, localize_normal_modes, VibrationalPES
+from .vibrational import optimize_geometry, localize_normal_modes, VibrationalPES, vscf_integrals

pennylane/qchem/vibrational/__init__.py

@@ -1,6 +1,20 @@
+# Copyright 2018-2024 Xanadu Quantum Technologies Inc.
+
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+
+#     http://www.apache.org/licenses/LICENSE-2.0
+
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 """
 This submodule provides the functionality to calculate vibrational Hamiltonians.
 """
 
 from .localize_modes import localize_normal_modes
 from .vibrational_class import VibrationalPES, optimize_geometry
+from .vscf import vscf_integrals