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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.elec_elec_nuclei package
  • qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels package
  • Edit on GitHub

qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels package

Submodules

  • qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.fully_connected_jastrow_kernel module
    • FullyConnectedJastrowKernel
      • FullyConnectedJastrowKernel.forward()
  • qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.jastrow_kernel_electron_electron_nuclei_base module
    • JastrowKernelElectronElectronNucleiBase
      • JastrowKernelElectronElectronNucleiBase.forward()
      • JastrowKernelElectronElectronNucleiBase.compute_derivative()
      • JastrowKernelElectronElectronNucleiBase.compute_second_derivative()

Module contents

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© Copyright 2020, Nicolas Renaud. Revision 66fd1725.

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