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abacus-develop/examples/09_density_matrix at develop · deepmodeling/abacus-develop · GitHub

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These examples show how to output the density matrix of system.
One only need to set the keyword 'out_dm' to '1' in the INPUT file.
After the calculation, one can find file SPIN${spin}_DM in OUT.${suffix}

Notice: now this function is valid only for LCAO basis with gamma only method.

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