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printing the virial ration #1653

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hokru opened this issue May 30, 2019 · 1 comment

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@hokru
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commented May 30, 2019

forum requested feature: http://forum.psicode.org/t/print-out-virial-ratio/1398

  • print out the virial ratio and kinetic and potential energy components for all wave functions.
  • write the virial ratio to the fchk file in this format: Virial Ratio R 2.000693879856458E+00
@susilehtola

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commented May 30, 2019

Simple to implement, but virial ratios don't make sense for DFT since the energies are anyhow off.

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