PyVibDMC

Contents:

  • Getting Started
  • Initial Conditions in DMC
  • Potential Energy Surface Interface
  • Analyzing DMC Results: Energies and Wave functions
  • Molecular Descriptors For NN-DMC
  • Advanced Features in PyVibDMC
  • Guided DMC / Importance Sampling
  • Excited States Calculation using DMC
  • API Reference
PyVibDMC
  • Overview: module code

All modules for which code is available

  • pyvibdmc.analysis.analyze_wfn
  • pyvibdmc.analysis.extract_sim_info
  • pyvibdmc.analysis.plotter
  • pyvibdmc.analysis.rotator
  • pyvibdmc.pyvibdmc
  • pyvibdmc.simulation_utilities.Constants
  • pyvibdmc.simulation_utilities.file_manager
  • pyvibdmc.simulation_utilities.imp_samp
  • pyvibdmc.simulation_utilities.imp_samp_helper
  • pyvibdmc.simulation_utilities.imp_samp_manager
  • pyvibdmc.simulation_utilities.initial_conditioner.finite_difference
  • pyvibdmc.simulation_utilities.initial_conditioner.harmonic_analysis
  • pyvibdmc.simulation_utilities.initial_conditioner.initial_conditioner
  • pyvibdmc.simulation_utilities.potential_manager
  • pyvibdmc.simulation_utilities.sim_archive
  • pyvibdmc.simulation_utilities.sim_logger
  • pyvibdmc.simulation_utilities.tensorflow_descriptors.distance_descriptors
  • pyvibdmc.simulation_utilities.xyz_npy

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