Write MO and calculate CM5 charges

neumannrf / electronic-structure-experiment

Uses the CP2K software package to run DFT simulations on nanoporous materials.

Apache License 2.0

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Closed lipelopesoliveira closed 9 months ago

lipelopesoliveira commented 9 months ago

This PR adds tree new features:

Calculate the band gap of a structure,
Plot the molecular orbitals (MO) from both occupied and unoccupied orbital space,
Calculate the CM5 partial charges

This PR also improve the documentation of all features implemented on this package by creating a separate doc folder.