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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
  • Subpackages
  • qmctorch.wavefunction package
  • qmctorch.wavefunction.pooling package
  • Edit on GitHub

qmctorch.wavefunction.pooling package

Submodules

  • qmctorch.wavefunction.pooling.orbital_configurations module
    • OrbitalConfigurations
      • OrbitalConfigurations.get_configs()
      • OrbitalConfigurations.sanity_check()
    • get_excitation()
    • get_unique_excitation()
  • qmctorch.wavefunction.pooling.orbital_projector module
    • OrbitalProjector
      • OrbitalProjector.get_projectors()
      • OrbitalProjector.split_orbitals()
    • ExcitationMask
      • ExcitationMask.get_index_unique_single()
      • ExcitationMask.get_index_unique_double()
  • qmctorch.wavefunction.pooling.slater_pooling module
    • SlaterPooling
      • SlaterPooling.forward()
      • SlaterPooling.get_slater_matrices()
      • SlaterPooling.det_explicit()
      • SlaterPooling.det_single_double()
      • SlaterPooling.det_ground_state()
      • SlaterPooling.det_unique_single_double()
      • SlaterPooling.operator()
      • SlaterPooling.operator_ground_state()
      • SlaterPooling.operator_explicit()
      • SlaterPooling.operator_single_double()
      • SlaterPooling.operator_unique_single_double()
      • SlaterPooling.op_single()
      • SlaterPooling.op_multiexcitation()
      • SlaterPooling.op_squared_single()
      • SlaterPooling.op_squared_multiexcitation()

Module contents

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© Copyright 2020, Nicolas Renaud. Revision 66fd1725.

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