Hi,
Yes. The DFT uses diagonalization with DIIS convergence. We have an implementation which uses a CG scheme but this is part of the development. I plan to release it soon. In the meanwhile you can use the CG within our HF module and then use these vectors as a starting guess for the DFT stage. Check the vectors input keyword.
Here's a snippet of an example:
scf
maxiter 100
vectors output hf.movecs
end
task scf
dft
iterations 100
xc pbe0
vectors input hf.movecs output pbe0.movecs
end
task dft
Hope this helps. Let me know if you need further clarification.
-Niri
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