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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.jastrows package
  • qmctorch.wavefunction.jastrows.distance package
  • Edit on GitHub

qmctorch.wavefunction.jastrows.distance package

Submodules

  • qmctorch.wavefunction.jastrows.distance.electron_electron_distance module
    • ElectronElectronDistance
      • ElectronElectronDistance.forward()
      • ElectronElectronDistance.safe_sqrt()
      • ElectronElectronDistance.get_der_distance()
      • ElectronElectronDistance.get_second_der_distance()
      • ElectronElectronDistance.get_distance_quadratic()
      • ElectronElectronDistance.get_difference()
  • qmctorch.wavefunction.jastrows.distance.electron_nuclei_distance module
    • ElectronNucleiDistance
      • ElectronNucleiDistance.forward()
      • ElectronNucleiDistance.get_der_distance()
      • ElectronNucleiDistance.get_second_der_distance()
  • qmctorch.wavefunction.jastrows.distance.scaling module
    • get_scaled_distance()
    • get_der_scaled_distance()
    • get_second_der_scaled_distance()

Module contents

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© Copyright 2020, Nicolas Renaud. Revision 66fd1725.

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