Calculate charge density surface

neumannrf / electronic-structure-experiment

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

Apache License 2.0

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Calculate charge density surface #8

Closed lipelopesoliveira closed 11 months ago

lipelopesoliveira commented 11 months ago

This PR adds the new tag --WriteHartreePotential to the charge_density.py script, allowing the calculation of the electrostatic potential surface (Hartree Potential) for a structure, as exemplified by the image below:

surface