Closed robertodr closed 4 years ago
@bast fixed a bug for spin-polarized VWN3 in XCFun, which was based on the C implementation in Dalton so we need to double-check this also here.
The problem only showed up when alpha and beta densities differed.
Issue: https://github.com/dftlibs/xcfun/issues/132 Fix: https://github.com/dftlibs/xcfun/pull/134
Fixed in #302
stigrj
commented
4 years ago stigrj
commented
4 years ago
@bast fixed a bug for spin-polarized VWN3 in XCFun, which was based on the C implementation in Dalton so we need to double-check this also here.
The problem only showed up when alpha and beta densities differed.
Issue: https://github.com/dftlibs/xcfun/issues/132 Fix: https://github.com/dftlibs/xcfun/pull/134