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
Subpackages
qmctorch.wavefunction.jastrows package
qmctorch.wavefunction.orbitals package
qmctorch.wavefunction.pooling package
Submodules
Module contents
Module contents
QMCTorch
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Subpackages
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qmctorch.wavefunction package
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qmctorch.wavefunction.jastrows package
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qmctorch.wavefunction.jastrows package
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Subpackages
¶
qmctorch.wavefunction.jastrows.distance package
Submodules
qmctorch.wavefunction.jastrows.distance.electron_electron_distance module
qmctorch.wavefunction.jastrows.distance.electron_nuclei_distance module
qmctorch.wavefunction.jastrows.distance.scaling module
Module contents
qmctorch.wavefunction.jastrows.elec_elec package
Subpackages
qmctorch.wavefunction.jastrows.elec_elec.kernels package
Submodules
Module contents
Submodules
qmctorch.wavefunction.jastrows.elec_elec.jastrow_factor_electron_electron module
qmctorch.wavefunction.jastrows.elec_elec.orbital_dependent_jastrow_kernel module
Module contents
qmctorch.wavefunction.jastrows.elec_elec_nuclei package
Subpackages
qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels package
Submodules
Module contents
Submodules
qmctorch.wavefunction.jastrows.elec_elec_nuclei.jastrow_factor_electron_electron_nuclei module
Module contents
qmctorch.wavefunction.jastrows.elec_nuclei package
Subpackages
qmctorch.wavefunction.jastrows.elec_nuclei.kernels package
Submodules
Module contents
Submodules
qmctorch.wavefunction.jastrows.elec_nuclei.jastrow_factor_electron_nuclei module
Module contents
Submodules
¶
qmctorch.wavefunction.jastrows.jastrow_factor_combined_terms module
Module contents
¶
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