rt-tddft calculation: help to produce cube files.

[Angelo Raymond Rossi]

Hello Everyone:

The input for rt_tddft below with work to produce the following unreadable binary "cube" files:  both.ptot_ao_re.0000000001, both.ptot_ao_re.0000000002, and both.ptot_ao_re.0000000003. A snippet of the output file is given below: 

echo
start both

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 spherical
  * library 6-31G
end

dft
 iterations 200
 grid nodisk
 direct
 mulliken
 xc pbe0
end

task dft energy

unset dplot:*                # no spaces around the colon
dplot                              # MINIMAL DPLOT (settings only)
  title rt-density-diff
  gaussian                     # => ASCII Gaussian CUBE format
  limitxyz
  -10 10 101
  -10 10 101
  -10 10 101
# densmat both.ptot_ao_re.0000000001
# output both.cube
end

#unset rt_tddft:*
rt_tddft
  dt   0.2
  tmax 0.6                   # last_time + 2*dt
  tag  "driver"

   field "driver"
    type gaussian
    polarization z
    frequency 0.3768
    center 393.3
    width  64.8
    max    0.0001
  end

  visualization
    tstart     0.0
    tend       0.6          # last_time = tend = 0.6
    treference 0.0

    dplot                      # 
 end

 excite "system" with "driver"
end

task dft rt_tddft

.

.

.

driver      0.40000        ### Checks passed ###
driver      0.40000        ### Saved density matrix snapshot ###
driver      0.40000   0.000000000000E+000   0.000000000000E+000   1.561292702766E-013     # Applied E-field [system] (alpha spin)
driver      0.40000   0.000000000000E+000   0.000000000000E+000   1.561292702766E-013     # Applied E-field [system] (beta spin)
driver      0.40000   9.178262873922E+000     # Enuc
driver      0.40000  -1.230047523836E+002     # Ecore
driver      0.40000   4.679776641671E+001     # Ecoul
driver      0.40000  -9.272472277033E+000     # Exc(1)
driver      0.40000   0.000000000000E+000     # Exc(2)
driver      0.40000  -7.630119537001E+001     # Etot
driver      0.40000   9.521272659185E-012     # Eadded
driver      0.40000   1.552562620048E-014   3.635834538296E-005  -9.845893363333E-001     # Dipole moment [system]
driver      0.40000        ### Saved restart file ###
driver      0.40000   3.552935723405E-012     # Magnus interpol (matrix 1 of 1)
driver      0.40000                     2     # Magnus total interpolations
driver      0.60000        ### Propagation finished ###

The calculation almost works but stops before it computes cube files.  Could you please help me with this?   Does someone have a complete rt-tddft file which produces cube files?  Or could someone point out more generally what is needed to make this work.

Thanks so much for your help with this.

Kind regards,

Angelo

[Edoardo Aprà]

Thanks for reporting this issue.

I have filed a github issue about it. 

https://github.com/nwchemgit/nwchem/issues/1160

A fix is in the works.