Read the coefficients for the wave function from WFN files, and combine them
daniele... at gmail.com
Wed Sep 19 12:21:19 CEST 2018
Dear CP2K developers,
I'm wondering if the binary WFN files generated by CP2K contain the
coefficients for the gaussian basis set, so:
1) is there a tool to read the coefficients for the wave function from WFN
files? I need it for educational purpose!
2) is it possible to combine the coefficients for weakly interacting
fragments, to speed up calculations for interaction energies by using
previously converged WFN of isolated fragments?
So, I would need to make the WFN readable, understand the formatting, mix
the two sets of coefficients, convert the file to a new binary WFN and
restart the calculation from this.
Is there already such a tool? I'm interested to work on it and possibly
automatize the procedure using AiiDA.
I found a similar old
thread, https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A, but it
end up saying that RestartTools is not compatible with the newer versions
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