HvD: In generating the natural orbitals dsyev produced occupation numbers in increasing order. The routine tried to reorder the vectors but the sorting approach was flawed in that it does not always produce a permutation of the vectors. I.e. 2 vectors could be moved to the same location causing vectors to be lost. This was then detected as an error in the symmetry adaption. Now, we simply reverse the order in which dsyev produced the vectors as having the vectors in decreasing order of occupation numbers makes chemically a lot more sense.
HvD: In generating the natural orbitals dsyev produced occupation numbers
in increasing order. The routine tried to reorder the vectors but the sorting
approach was flawed in that it does not always produce a permutation of the
vectors. I.e. 2 vectors could be moved to the same location causing vectors
to be lost. This was then detected as an error in the symmetry adaption.
Now, we simply reverse the order in which dsyev produced the vectors as
having the vectors in decreasing order of occupation numbers makes chemically
a lot more sense.





rangsimanketkaew/NWChem