xc_gcx_ will raise error if libxc is used
Maybe related to this commit.
Before the commit, a variable in xclib_utils_and_para
module was used to indicate error status in xc_gcx_
. After the commit, a local varible ierr
is used.
However, ierr
is not explicitly initialized, and not every possible branch has set it.
For example, if __LIBXC
is defined and is_libxc(3:4)
are all true, ierr
will not be set, thus remains some unknown initial value, and will raise error in the final check.
It seems ierr
need to be set to 0 in the beginning.