QMCTorch
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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
Module contents
QMCTorch
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Subpackages
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Subpackages
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qmctorch.sampler package
Submodules
qmctorch.sampler.generalized_metropolis module
qmctorch.sampler.hamiltonian module
qmctorch.sampler.metropolis module
qmctorch.sampler.sampler_base module
qmctorch.sampler.walkers module
Module contents
qmctorch.scf package
Subpackages
qmctorch.scf.calculator package
Submodules
Module contents
Submodules
qmctorch.scf.molecule module
Module contents
qmctorch.solver package
Submodules
qmctorch.solver.solver_base module
Module contents
qmctorch.utils package
Submodules
qmctorch.utils.algebra_utils module
qmctorch.utils.hdf5_utils module
qmctorch.utils.interpolate module
qmctorch.utils.plot_data module
qmctorch.utils.stat_utils module
qmctorch.utils.torch_utils module
Module contents
qmctorch.wavefunction package
Subpackages
qmctorch.wavefunction.jastrows package
Subpackages
Submodules
Module contents
qmctorch.wavefunction.orbitals package
Subpackages
Submodules
Module contents
qmctorch.wavefunction.pooling package
Submodules
Module contents
Submodules
qmctorch.wavefunction.slater_combined_jastrow module
qmctorch.wavefunction.slater_jastrow module
qmctorch.wavefunction.slater_jastrow_backflow module
qmctorch.wavefunction.slater_jastrow_base module
qmctorch.wavefunction.slater_orbital_dependent_jastrow module
qmctorch.wavefunction.wf_base module
Module contents
Module contents
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Documentation about QMCTorch
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