QMCTorch Logo
development

QMCTorch

  • Installation
  • Quantum Monte Carlo: a 1 min introduction
  • Wave Function ansatz in QMCTorch
  • Exploring the results with h5web

Tutorial

  • Create a molecule
  • Sampling and Energy Calculation of a Water Molecule
  • Wave Function Optimization
  • Geometry Optimization
  • Single GPU Support

Advanced Tutorial

  • Correlation and Blocking
  • Creating your own Jastrow Factor
  • Creating your own Backflow transformation
  • Combining several Jastrow Factors
  • Multi CPUS/GPUs support with Horovod

API

  • Subpackages
    • qmctorch.sampler package
      • Submodules
        • qmctorch.sampler.generalized_metropolis module
        • qmctorch.sampler.hamiltonian module
        • qmctorch.sampler.metropolis module
        • qmctorch.sampler.sampler_base module
        • qmctorch.sampler.walkers module
      • Module contents
    • qmctorch.scf package
    • qmctorch.solver package
    • qmctorch.utils package
    • qmctorch.wavefunction package
  • Module contents
QMCTorch
  • Subpackages
  • qmctorch.sampler package
  • Edit on GitHub

qmctorch.sampler package

Submodules

  • qmctorch.sampler.generalized_metropolis module
    • GeneralizedMetropolis
      • GeneralizedMetropolis.move()
      • GeneralizedMetropolis.trans()
      • GeneralizedMetropolis.get_drift()
  • qmctorch.sampler.hamiltonian module
    • Hamiltonian
      • Hamiltonian.get_grad()
      • Hamiltonian.log_func()
  • qmctorch.sampler.metropolis module
    • Metropolis
      • Metropolis.log_data()
      • Metropolis.log_func()
      • Metropolis.configure_move()
      • Metropolis.move()
  • qmctorch.sampler.sampler_base module
    • SamplerBase
      • SamplerBase.get_sampling_size()
  • qmctorch.sampler.walkers module
    • Walkers
      • Walkers.initialize()

Module contents

Previous Next

© Copyright 2020, Nicolas Renaud. Revision 13ae24d1.

Built with Sphinx using a theme provided by Read the Docs.