Add function calc_e_kin_dens to compute the local kinetic energy density
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timcallow
changed the title
calc_E_kin_orbscalc_e_kin_dens to compute the local kinetic energy density
DanielKotik
requested changes
Nov 16, 2021
Co-authored-by: Daniel Kotik <d.kotik@hzdr.de>
DanielKotik
requested changes
Nov 17, 2021
Co-authored-by: Daniel Kotik <d.kotik@hzdr.de>
DanielKotik
approved these changes
Nov 17, 2021
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This will be needed for when we implement the electron localization function (ELF).
There are in fact several possible definitions of the local kinetic energy density (KED), which should all integrate to the total kinetic energy. The ELF uses a different one to that which I had originally implemented (see docstring in the new function for more info).