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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
      • Subpackages
        • qmctorch.wavefunction.jastrows package
        • qmctorch.wavefunction.orbitals package
        • qmctorch.wavefunction.pooling package
      • Submodules
      • Module contents
  • Module contents
QMCTorch
  • Docs »
  • Subpackages »
  • qmctorch.wavefunction package »
  • qmctorch.wavefunction.orbitals package
  • Edit on GitHub

qmctorch.wavefunction.orbitals package¶

Subpackages¶

  • qmctorch.wavefunction.orbitals.backflow package
    • Subpackages
      • qmctorch.wavefunction.orbitals.backflow.kernels package
        • Submodules
        • Module contents
    • Submodules
      • qmctorch.wavefunction.orbitals.backflow.backflow_transformation module
      • qmctorch.wavefunction.orbitals.backflow.orbital_dependent_backflow_kernel module
      • qmctorch.wavefunction.orbitals.backflow.orbital_dependent_backflow_transformation module
    • Module contents

Submodules¶

  • qmctorch.wavefunction.orbitals.atomic_orbitals module
  • qmctorch.wavefunction.orbitals.atomic_orbitals_backflow module
  • qmctorch.wavefunction.orbitals.atomic_orbitals_orbital_dependent_backflow module
  • qmctorch.wavefunction.orbitals.norm_orbital module
  • qmctorch.wavefunction.orbitals.radial_functions module
  • qmctorch.wavefunction.orbitals.spherical_harmonics module

Module contents¶

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