Added density matrix idempotency verification to TD, and a way to fix potential idempotency problems (such as when adding independent density matrices)
td_rho_purify > 0 enables matrix purification as shown in McWeeny's 1960 paper. It is declared as integer so that more purification options can be added in the future.
td_check_rho enables idempotency verification for density matrix, but it is not an input option. It is always enabled by default, but left there for debug purposes.
Added density matrix idempotency verification to TD, and a way to fix potential idempotency problems (such as when adding independent density matrices)
td_rho_purify > 0 enables matrix purification as shown in McWeeny's 1960 paper. It is declared as integer so that more purification options can be added in the future.
td_check_rho enables idempotency verification for density matrix, but it is not an input option. It is always enabled by default, but left there for debug purposes.