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RecalculateGSDuringEvolution

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RecalculateGSDuringEvolution

Section Time-Dependent::Propagation
Type logical
Default no

In order to calculate some information about the system along the evolution (e.g. projection onto the ground-state KS determinant, projection of the TDKS spin-orbitals onto the ground-state KS spin-orbitals), the ground-state KS orbitals are needed. If the ionic potential changes – that is, the ions move – one may want to recalculate the ground state. You may do this by setting this variable.

The recalculation is not done every time step, but only every RecalculateGSInterval time steps.

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