HvD: If one asked for more roots than there are bound states the code would a. generate a linear dependent set of guess vectors, b. mess up the diagonal of the hamiltonian. The result was that the calculation would fail badly. Two changes ensure that the guess vector generation will generate a orthonormal set of guess vectors and that at the end of the procedure the diagonal is restored to the original values.
HvD: If one asked for more roots than there are bound states the code would
a. generate a linear dependent set of guess vectors,
b. mess up the diagonal of the hamiltonian.
The result was that the calculation would fail badly. Two changes ensure
that the guess vector generation will generate a orthonormal set of guess
vectors and that at the end of the procedure the diagonal is restored
to the original values.





rangsimanketkaew/NWChem