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TDSCFThreshold

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TDSCFThreshold

Section Time-Dependent::Propagation
Type float
Default 1.0e-6

Since the KS propagator is non-linear, each propagation step should be performed self-consistently. In practice, for most purposes this is not necessary, except perhaps in the first iterations. This variable holds the number of propagation steps for which the propagation is done self-consistently.

The self consistency has to be measured against some accuracy threshold. This variable controls the value of that threshold.

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