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![]() A method 'density_matrix()' for evaluating a density matrix of a given shell has been added to class ProjectorShell. It requires an ElectronicStructure object as an input an by default produces a site- and spin-diagonal part of the density matrix using the Fermi-weights obtained directly from VASP. Ideally, this density matrix should coincide with the one calculated within VASP itself (inside the LDA+U module). Corresponding sanity test has been added, which shows only that the calculation does not crash. Real numerical tests are needed. |
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c/plocar_io | ||
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python | ||
test | ||
notes.txt |