bug report on XWPBE functional

Hanning Chen chenh... at gmail.com
Thu Jan 18 18:55:14 UTC 2018


Dear CP2K team,

  I would like to report a bug on the short-range PBE functional (xwpbe).

  More specifically, on Line 5333 and Line 5334 of file
"src/xc/xc_xwpbe.f", the notation of the second derivative of xwpbe
functional is misspelled, leading to abnormal exit.

 An easy fix is shown below by changing

   deriv => xc_dset_get_derivative(deriv_set, &
          "(norm_drhoa)(norm_drha)", allocate_deriv=.TRUE.)
   CALL xc_derivative_get(deriv, deriv_data=e_ndrhoa_ndrhoa)

   to

   deriv => xc_dset_get_derivative(deriv_set, &
          "(norm_drhoa)(norm_drhoa)", allocate_deriv=.TRUE.)
   CALL xc_derivative_get(deriv, deriv_data=e_ndrhoa_ndrhoa)


Cheers,

Hanning
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