DENSITY_PROPAGATION with the AUXILIARY_DENSITY_MATRIX_METHOD
flosch... at gmail.com
Tue May 5 10:10:10 UTC 2015
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.
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