charge density – Levi Lentz's Blog

Integrated Charge Density from Cube File

MITLevi LentzMay 30, 20160

Hello All, I hope you are starting to enjoy summer as much as I am. This is a quick tutorial on how to read a cube file into a numpy array in python and integrate it. This was born out of a very unique problem I am having right now involving adding electrons to a…

Cube File Generation for Energy Range

MITLevi LentzApril 8, 20150

Good morning all, Something that Quantum Espresso [pwscf] really bugs me is that it is annoyingly difficult program to generate a plot of the CBM or the VBM of a structure. This is something that programs like NwChem or GUASSIAN can do with a little switch. I created a little Python script that can generate…