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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
  • Single GPU Support
  • Define the ASE molecule and calculator
  • Explore the options used in the solver
  • Explore the results of the wave function optimization

Advanced Tutorial

  • Jastrow Factor
  • Creating your own Jastrow Factor
  • Combining several Jastrow Factors
  • Creating your own Backflow transformation

API

  • qmctorch
    • qmctorch package
QMCTorch
  • qmctorch
  • View page source

qmctorch

  • qmctorch package
    • Subpackages
      • qmctorch.ase package
        • Subpackages
        • Submodules
        • qmctorch.ase.ase module
        • Module contents
      • qmctorch.sampler package
        • Submodules
        • qmctorch.sampler.generalized_metropolis module
        • qmctorch.sampler.hamiltonian module
        • qmctorch.sampler.metropolis module
        • qmctorch.sampler.metropolis_hasting module
        • qmctorch.sampler.pints_sampler module
        • qmctorch.sampler.sampler_base module
        • qmctorch.sampler.symmetry module
        • qmctorch.sampler.walkers module
        • Module contents
      • qmctorch.scf package
        • Subpackages
        • Submodules
        • qmctorch.scf.molecule module
        • Module contents
      • qmctorch.solver package
        • Submodules
        • qmctorch.solver.loss module
        • qmctorch.solver.solver module
        • qmctorch.solver.solver_base module
        • Module contents
      • qmctorch.utils package
        • Submodules
        • qmctorch.utils.algebra_utils module
        • qmctorch.utils.constants module
        • qmctorch.utils.hdf5_utils module
        • qmctorch.utils.interpolate module
        • qmctorch.utils.plot_data module
        • qmctorch.utils.provenance module
        • qmctorch.utils.stat_utils module
        • qmctorch.utils.torch_utils module
        • Module contents
      • qmctorch.wavefunction package
        • Subpackages
        • Submodules
        • qmctorch.wavefunction.slater_jastrow module
        • qmctorch.wavefunction.wf_base module
        • Module contents
    • Module contents
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© Copyright 2020, Nicolas Renaud.

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