Exploring the results with h5web

The results and input of any the calculation performed by QMCTorch is stored in a dedicated HDF5 File that can be explored using h5web (https://h5web.panosc.eu/) A dedicated VS Code extension also allows to browse hdf5 files in your editor

SCF calculation

The result of any SCF calculation generates an hdf5 file named by default

<molecule_name>_<calculator>_<basis>.hdf5

Another name can be specified via the Molecule argument. This file contains all the data of the Molecule instance, in particular the basis set information, used in the calculation. By browsing the file using h5x you can retreive any information needed. This file is also reused if possible to avoid computing the SCF of a previously studied molecular system.

QMCTorch calculation

The results of QMCTorch calculation are also stored in a hdf5 file named

<molecule_name>_<calculator>_<basis>_QMCTorch.hdf5

Another name can be specified via the Solver argument. This file contains all the information about the wavefunction, the sampler the solver and the results of all the calculations performed in the script. Context menus have been incorporate in order to plot the results directly from the hdf5 file.