Welcome to PyVibDMC’s documentation!¶
Contents:
- Getting Started
- Initial Conditions in DMC
- Potential Energy Surface Interface
- Multiproccesing Pool: Parallelizing Potential Calls
- Passing more than just the coordinates to the potential manager
- In Development: Tensorflow Keras Neural Network Potentials
- Fortran Potentials: F2PY
- C/C++ Potentials: ctypes
- MPI4Py: Parallelizing Potential Calls
- Alternative Approach (Not recommended): executables and subprocess calls
- Analyzing DMC Results: Energies and Wave functions
- Sample Data
- Analyzing the zero-point energy for a DMC simulation
- Analyzing the zero-point energy for across DMC simulations
- Analyzing the Ground State Wave function from a DMC simulation
- Projecting the Probability Density onto a desirable coordinate
- Calculating Expectation Values of Multiplicative Operators over the Ground State
- Extra: Working with Harmonic Oscillator Wave functions
- Molecular Descriptors For NN-DMC
- Advanced Features in PyVibDMC
- Viewing walkers using Jmol/Avogadro
- Working with HDF5 files in Python (and how not to)
- Advanced and Debug Keyword Arguments in DMC_Sim
- The Constants Module: A Unit Converter and Atom Data Holder
- Reduced-Dimensional DMC Calculations: Example
- Calculating Dihedral Angles
- Performing 3D Rotations of molecules using PyVibDMC
- Generating and Extracting Euler Angles
- Guided DMC / Importance Sampling
- Excited States using Fixed Node DMC
- API Reference