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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
  • Wave Function Optimization
  • Geometry Optimization
  • Single GPU Support

Advanced Tutorial

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

API

  • Subpackages
    • qmctorch.sampler package
    • qmctorch.scf package
    • qmctorch.solver package
    • qmctorch.utils package
    • qmctorch.wavefunction package
  • Module contents
QMCTorch
  • Docs »
  • Subpackages
  • Edit on GitHub

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
    • Subpackages
      • qmctorch.scf.calculator package
        • Submodules
        • Module contents
    • Submodules
      • qmctorch.scf.molecule module
    • Module contents
  • qmctorch.solver package
    • Submodules
      • qmctorch.solver.solver_base module
    • Module contents
  • qmctorch.utils package
    • Submodules
      • qmctorch.utils.algebra_utils module
      • qmctorch.utils.hdf5_utils module
      • qmctorch.utils.interpolate module
      • qmctorch.utils.plot_data module
      • qmctorch.utils.stat_utils module
      • qmctorch.utils.torch_utils module
    • Module contents
  • qmctorch.wavefunction package
    • Subpackages
      • qmctorch.wavefunction.jastrows package
        • Subpackages
        • Submodules
        • Module contents
      • qmctorch.wavefunction.orbitals package
        • Subpackages
        • Submodules
        • Module contents
      • qmctorch.wavefunction.pooling package
        • Submodules
        • Module contents
    • Submodules
      • qmctorch.wavefunction.slater_combined_jastrow module
      • qmctorch.wavefunction.slater_jastrow module
      • qmctorch.wavefunction.slater_jastrow_backflow module
      • qmctorch.wavefunction.slater_jastrow_base module
      • qmctorch.wavefunction.slater_orbital_dependent_jastrow module
      • qmctorch.wavefunction.wf_base module
    • Module contents

Module contents¶

Documentation about QMCTorch

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