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development

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
  • Combining several Jastrow Factors
  • Multi CPUS/GPUs support with Horovod

API

  • Subpackages
  • Module contents
QMCTorch
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© Copyright 2020, Nicolas Renaud. Revision 13ae24d1.

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