[Pw_forum] question on the lplot_drho variable of turbo_davidson

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Thu Jan 28 17:20:43 CET 2016

Dear All
What is exactly the "response charge-density at each resonance" which can be calculated with turbo_davidson.x? Let me rephrase the question in another 
way: I want to calculate the charge displacement between the S0 (ground state) and S1* (first singlet excited state) of a given molecule. So I need the 
total charge density of S0 (easy to compute with pp.x) and the total charge density of S1*. I do not know how to compute the latter quantity. I was 
wondering whether lplot_drho=true plots such a quantity, but I believe it does not, because the h2o-plotrho example produces a cube file containing a 
symmetric positive and negative charge distribution. Or is this lplot_drho result exactly what I'm looking for?
Please enlighten me and thank you in advance.

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