QMCTorch
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
Single GPU Support
Define the ASE molecule and calculator
Explore the options used in the solver
Explore the results of the wave function optimization
Advanced Tutorial
Jastrow Factor
Creating your own Jastrow Factor
Combining several Jastrow Factors
Creating your own Backflow transformation
API
qmctorch
qmctorch package
Subpackages
qmctorch.ase package
qmctorch.sampler package
qmctorch.scf package
qmctorch.solver package
qmctorch.utils package
qmctorch.wavefunction package
Module contents
QMCTorch
qmctorch
qmctorch package
qmctorch.ase package
qmctorch.ase.optimizer package
View page source
qmctorch.ase.optimizer package
Submodules
qmctorch.ase.optimizer.torch_optim module
Module contents