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Add function to rotate vibrational Hamiltonian to VSCF basis (#6688)
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**Context:**
Added functionality to rotate vibrational Hamiltonian integrals to VSCF
basis

**Description of the Change:**

**Benefits:**

**Possible Drawbacks:**

**Related GitHub Issues:**

[sc-80080]

---------

Co-authored-by: Soran Jahangiri <40344468+soranjh@users.noreply.github.com>
Co-authored-by: Austin Huang <65315367+austingmhuang@users.noreply.github.com>
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3 people authored Dec 17, 2024
1 parent 579e70d commit fcc2d2c
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2 changes: 2 additions & 0 deletions doc/releases/changelog-dev.md
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Expand Up @@ -204,6 +204,8 @@ such as `shots`, `rng` and `prng_key`.
* Implemented wrapper function for vibrational Hamiltonian calculation and dataclass
for storing the data.
[(#6652)](https://github.com/PennyLaneAI/pennylane/pull/6652)
* Implemented functions for generating the vibrational Hamiltonian in VSCF basis
[(#6688)](https://github.com/PennyLaneAI/pennylane/pull/6688)

<h3>Improvements 🛠</h3>

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1 change: 1 addition & 0 deletions pennylane/qchem/__init__.py
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Expand Up @@ -90,4 +90,5 @@
taylor_coeffs,
taylor_dipole_coeffs,
taylor_hamiltonian,
vscf_integrals,
)
14 changes: 14 additions & 0 deletions pennylane/qchem/vibrational/__init__.py
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@@ -1,3 +1,16 @@
# 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.
"""
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)
from .localize_modes import localize_normal_modes
from .vibrational_class import VibrationalPES, optimize_geometry
from .vscf import vscf_integrals
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