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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