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v5.9.0

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@alexvakimov alexvakimov released this 16 May 13:14
v5.9.0
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What's Changed

Human-generated description

  • this version contains the finalized version of QTSH - see the paper here: Han, D.; Martens, C. C.; Akimov, A. V. "Generalization of Quantum-Trajectory Surface Hopping to Multiple Quantum States" J. Chem. Theory Comput. 2025 20, 5022-5042 https://doi.org/10.1021/acs.jctc.4c01751
  • the restricted path integral (RPI) code and workflow is up - the manuscript is about to be submitted
  • autopep8 tool applied to all of the Pyhon files to cleanup the style
  • ongoing KC-RPMD developments
  • the TRPES ("time-resolved photoelectron spectrogram") plotting script is added
  • active state calculations from the LD - a small but potentially far-going fix
  • added plotting of UV-vis/PDOS/energy vs time and population dynamics
  • added Gu-Franco decoherence scheme
  • added correct GFSH (the prior one conceptually aligns with the GFSH, but may be technically different, which is indeed seen in some tests!)
  • some SQC and MMST variables and functions are added, but they are still in their infancy

Automatically-generated info

  • Debug the phenol model by @DaehoHan in #235
  • Add coherence indicator calculating and plotting routines by @DaehoHan in #236
  • Update base_matrix for AppleClang by @foxtran in #234
  • Updated Code: added kcrpmd auxiliary variable variables as double vector by @suarez-va in #240
  • Update CMakeLists by @foxtran in #237
  • add fucntion for UV-Vis spectrum by @SpringDabao in #238
  • added kcrpmd_vars_status and allocate_kcrpmd() to libdyn.cpp, added placeholders for kcrpmd effective potential by @suarez-va in #241
  • Add the force options in QTSH by @DaehoHan in #243
  • Added new generate_m_matrices() function, temporarily just copying children hamiltonian by @suarez-va in #245
  • added remaining KC-RPMD potential functions, effective potential now working by @suarez-va in #247
  • step4 plot by @KosarYasin in #249
  • Add the missing scipy.sparse dependency to trpes.py by @DaehoHan in #250
  • Restructured code to minimize number of function calls, added in KCRPMD forces. Created new RPMD file for general RPMD calls by @suarez-va in #252
  • Add the RPI workflow by @DaehoHan in #253

New Contributors

Full Changelog: v5.8.1...v5.9.0

Contributors

foxtran, DaehoHan, and 3 other contributors
Assets 2
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