Change Log

Notable changes to SHAPRP Pack will be documented here.

Version 2.0 (2025-09-05)

New Features

  • Extended method to bead-approximation ring polymer surface hopping (RPSH-BA).

  • Diagonal Born-Oppenheimer Correction (DBOC) implementation.

  • Option for decoherence correction.

  • Random seed handling updated for reproducibility.

  • Added PILE thermostat for PIMD sampling simulations.

  • New PIMD and runtime outputs: bead- and centroid-level system temperatures.

  • New option for constrained centroid to dividing surface (R=0) for initial sampling, shifting the whole ring polymer accordingly.

  • Optput histogram distribution of initial sampling positions and momenta.

  • Extented model system to spin-boson and dboc1 models.

  • Added Debye/Ohmic spectral density options for spin-boson model.

Bug Fixes

  • Initial bead position sampling from de Broglie length for SB model

  • Initial force calculation at t=0 carried out before running dynamics.

Documentation

  • Online documentation lauch (docs in Sphinx via Readthedocs)

Version 1.0 (2023-11-28)

New Features

  • SHARP Pack software introduce based on Ring Polymer Surface Hopping method.