dplot problem in real-time tddft


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7:32:23 AM PDT - Mon, Jun 22nd 2015
Does anyone successfully run dplot in rt_tddft?
I have problems running dplot function in rt_tddft, seems like the program cannot read dplot block for rt_tddft calculation.

Quote:username

unset *
scratch /test_water/scratch
permanent /test_water/perm

start test_water

geometry "system" units angstroms nocenter noautoz noautosym
 O     0.00000000    -0.00001441    -0.34824012

 H    -0.00000000     0.76001092    -0.93285191

 H     0.00000000    -0.75999650    -0.93290797
end
set geometry "system"
basis
* library 6-31G
end



dft
 xc pbe0

 direct

 vectors output wplot.movecs
end



task dft energy

unset dplot: *
dplot
 title plotplotplot

 vectors wplot.movecs

 

 limitXYZ

 -5.0 5.0 10

 -5.0 5.0 10

 -5.0 5.0 10

 spin total

 gaussian
end

task dplot
unset dplot: *
 dplot

  title test_water

  vectors wplot.movecs

 

  limitXYZ

  -5.0 5.0 10

  -5.0 5.0 10

  -5.0 5.0 10

  spin total

   gaussian

end


rt_tddft
 tmax 5.0

 dt 0.2

 load vectors wplot.movecs



 tag "kick_x"

 

 field "kick"

   type delta

   polarization x

   max 0.0001

 end




 excite "system" with "kick"



 visualization

  tstart 0.2

  tend   3.0

  dplot

end
end





task dft rt_tddft


and the output shows the dplot after dft is running well, but an error happened when running dplot in rt_tddft:

Quote:username

=== Not subtracting reference density matrix ===
Postprocessing snapshot 1, t = 0.000 au ...
rtdb_cget: array element is too small
rtdb_cget: name was <<dplot:File_Mat1>>
------------------------------------------------------------------------

DPlot: rtdb_get failed - File_Mat1                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

   84: task dft rt_tddft

------------------------------------------------------------------------

------------------------------------------------------------------------

An error occured in the Runtime Database

------------------------------------------------------------------------

For more information see the NWChem manual at 

https://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:
0:0:DPlot: rtdb_get failed - File_Mat1:: -1




Has anyone have any idea about this?

Thanks!