How to print out correlation energy in DFT task

[Hong Tang]

Dear NWChem team,

I am trying to run a test with nwchem.7.2.3. I used the following input. However, in the out file, I only got 

"

...

         Total DFT energy =     -128.867881101695
      One electron energy =     -182.606972829829
           Coulomb energy =       66.231863337717
    Exchange-Corr. energy =      -12.492771609583
 Nuclear repulsion energy =        0.000000000000

 Numeric. integr. density =        9.999999679783

     Total iterative time =      0.1s

...

"

It printed out " Exchange-Corr. energy =". Can I print out both the exchange and correlation energies in the out file? 

I tried to check some source code files to add something like "write(LUout, *) 'Ex=', Ex" and  "write(LUout, *) 'Ec=', Ec".  but I am not sure where to add.

Please let me know which   .F file I should look at and which line I should add these write commands. 

I appreciate your help very much!

Best,

Hong

________________________

title "Neon cc-pvdz"  
geometry    
   ne 0 0 0  
end  
basis  
   ne library cc-pvdz  
end  
dft
convergence energy 1e-10
grid fine
xc r2scan
iterations 100
end
task dft energy  

___________________________

[Edoardo Aprà]

You can add the decomp DFT input keyword https://nwchemgit.github.io/Density-Functional-Theory-for-Molecules.html#xc-and-decomp-exchange-correlation-potentials to get Exchange and Correlation energies to be printed separately.

Topic already discussed here in

https://groups.google.com/g/nwchem-forum/c/CHLlDy-HaNg/m/AMAC6R27AQAJ

[Niri Govind]

Hi Hong,

This should be possible by adding the decomp directive within the DFT block in the input.

Best,

Niri

Niri Govind

PNNL

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[Hong Tang]

Great!

Thanks!

Best,

Hong