/nn_eph

Primary LanguagePython

Neural network wave functions for electron phonon coupled systems

Work in progress!

Requirements

  • python (>= 3.9)
  • mpi4py
  • numpy
  • scipy
  • jax
  • jaxlib
  • flax

Examples

Add nn_eph to your PYTHONPATH and run the examples as:

  mpirun python holstein_1d.py > holstein_1d.out
  mpirun python holstein_2d.py > holstein_2d.out

Note that all sampling parameters are defined per process, so stochastic error should decrease if you use more processes for the same parameters.