RestartReorderOccs

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RestartReorderOccs

Section States
Type logical
Default no

Consider doing a ground-state calculation, and then restarting with new occupations set with the Occupations block, in an attempt to populate the orbitals of the original calculation. However, the eigenvalues may reorder as the density changes, in which case the occupations will now be referring to different orbitals. Setting this variable to yes will try to solve this issue when the restart data is being read, by reordering the occupations according to the order of the expectation values of the restart wavefunctions.


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