[Pw_forum] question on the lplot_drho variable of turbo_davidson

xiaochuan Ge ustc.scgyer at gmail.com
Thu Jan 28 20:17:22 CET 2016

Dear Giuseppe,

Qualitatively I think this lplot_drho is what you are looking for, as long
as you can make sure that the frequency of excitation at which you plot the
response density is corresponding to the excitation you are aiming at. I
did not see anything strange that the  response density is symmetric
containing both negative and positive part. Why do you think it is wired?
Besides, can you tell me where did you find the h2o-plotrho example?


Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory

On 28 January 2016 at 11:20, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it
> wrote:

> 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.
> Giuseppe
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