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
RestartWriteInterval time steps.
td/td.F90 : 307
call parse_variable(namespace, 'RecalculateGSDuringEvolution', .false., td%recalculate_gs)