QuantumATK V-2023.12-SP1 version released on Mar 11, 2024
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[nobbc]# Read the configuration and compute the electron density conf = nlread("file.nc", DeviceConfiguration)[-1] e = ElectronDensity(conf) # Evaluate the normalization, i.e. the volume of each cell in the grid c = e.volumeElement() v = numpy.dot(numpy.cross(c[0],c[1]),c[2]) # Compute and print total number of electrons in central region print numpy.sum(e.toArray())*v [/nobbc]