QuantumATK V-2023.12-SP1 version released on Mar 11, 2024
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ed = nlread('analysis.nc', ElectronDensity)[0] cut = 20 s = ed[:, :, :].sum() print ed[:,:, :cut].sum()/s print ed[:,:, cut:].sum()/s
Hmm, an alternative to the Mulliken population could be using the ElectronDensity. A rough example I have made: Codeed = nlread('analysis.nc', ElectronDensity)[0] cut = 20 s = ed[:, :, :].sum() print ed[:,:, :cut].sum()/s print ed[:,:, cut:].sum()/sWhere 20 is some grid number in the z-direction. Also take a look at the manual entry for ElectronDensity