[CP2K-user] [CP2K:21979] How to print the kinetic energy AO matrix?

Junbo Lu lujunbo15 at gmail.com
Wed Nov 19 12:59:48 UTC 2025


Hello,
  I am trying to print kinetic energy in atomic orbital basis. Here is my 
input in DFT section:
    &PRINT
      &AO_MATRICES
        FILENAME kin_ao_matrix
        &KINETIC_ENERGY .TRUE.
        &END KINETIC_ENERGY
      &AO_MATRICES
    &END PRINT
  I get an error: unknown subsection KINETIC_ENERGY of section AO_MATRICES.
  How can I achieve this goal?
  With my best regards,
  Junbo

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