DENSITY_PROPAGATION with the AUXILIARY_DENSITY_MATRIX_METHOD

[Florian Schiffmann]

Hi Luca,

you are trying some serious stuff there ;-) I am afraid, the linear scaling 
version doesn't support hybrids yet. It's related to the problem that the 
sparsity of the exchange part does not match the sparsity of the overlap 
matrix which is used throughout CP2K (that might have caused the segfault).
However, for medium sized systems, up to 1600 atoms the standard algorithm 
is anyway faster if you use the Arnoldi method for the matrix exponential.
Here, it is possible to use hybrid functionals. However, ADMM is somewhat 
more tricky as the purified versions do not yield an analytic KS matrix 
which is required by the RTP method. Therefore ADMM/RTP does only work with 
PURIFICATION NONE. I only tested it on the spectrum of a water molecule and 
it seemed to work fine, however there is no absolute warranty that it will 
always work. So if you want to use it, handle with care.

Cheers
Flo
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