From f8dbde6a45ddf73a389f9081cf7e2ce31fa2ff1d Mon Sep 17 00:00:00 2001 From: Diego Date: Fri, 10 Jan 2025 15:34:58 -0500 Subject: [PATCH] full draft --- doc/releases/changelog-0.40.0.md | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) diff --git a/doc/releases/changelog-0.40.0.md b/doc/releases/changelog-0.40.0.md index 6b8de6e9fcd..44f3d7d754c 100644 --- a/doc/releases/changelog-0.40.0.md +++ b/doc/releases/changelog-0.40.0.md @@ -142,6 +142,7 @@ qubit operators. construction of vibrational Hamiltonians. This includes: * The `VibrationalPES` class to store potential energy surface information. [(#6652)](https://github.com/PennyLaneAI/pennylane/pull/6652) + ```python pes_onemode = np.array([[0.309, 0.115, 0.038, 0.008, 0.000, 0.006, 0.020, 0.041, 0.070]]) pes_twomode = np.zeros((1, 1, 9, 9)) @@ -161,8 +162,9 @@ construction of vibrational Hamiltonians. This includes: dipole_level=1, ) ``` - * The `taylor_hamiltonian` function to build a Taylor Hamiltonian from a `VibrationalPES` object - [(#6523)](https://github.com/PennyLaneAI/pennylane/pull/6523): + + * The `taylor_hamiltonian` function to build a Taylor Hamiltonian from a `VibrationalPES` object. + [(#6523)](https://github.com/PennyLaneAI/pennylane/pull/6523) ```pycon >>> qml.qchem.taylor_hamiltonian(pes_object, 4, 2) @@ -173,8 +175,9 @@ construction of vibrational Hamiltonians. This includes: ) ``` - * The `taylor_bosonic` to build a Taylor Hamiltonian in terms of Bosonic operators: + * The `taylor_bosonic` function to build a Taylor Hamiltonian in terms of Bosonic operators. [(#6523)](https://github.com/PennyLaneAI/pennylane/pull/6523) + ```pycon >>> coeffs_arr = qml.qchem.taylor_coeffs(pes_object) >>> bose_op = qml.qchem.taylor_bosonic(coeffs_arr, pes_object.freqs, is_local=pes_object.localized, uloc=pes_object.uloc) @@ -182,15 +185,17 @@ construction of vibrational Hamiltonians. This includes: pennylane.bose.bosonic.BoseSentence ``` +* The `pennylane.qchem.vibrational` submodule also includes functionality to optimize molecular + geometries and convert between representations: * Convert Christiansen Hamiltonian integrals in the harmonic oscillator basis to integrals in the vibrational self-consistent field (VSCF) basis with the `vscf_integrals` function. [(#6688)](https://github.com/PennyLaneAI/pennylane/pull/6688) - * Optimize molecular geometries with `optimize_geometry` + * Find the lowest energy configuration of molecules with `optimize_geometry`. [(#6453)](https://github.com/PennyLaneAI/pennylane/pull/6453) [(#6666)](https://github.com/PennyLaneAI/pennylane/pull/6666) - * Localize normal modes with `localize_normal_modes` + * Separate normal mode frequencies and localize them with `localize_normal_modes`. [(#6453)](https://github.com/PennyLaneAI/pennylane/pull/6453)

Improvements ðŸ›