diff --git a/AUTORS.md b/AUTHORS.md similarity index 100% rename from AUTORS.md rename to AUTHORS.md diff --git a/setup.cfg b/setup.cfg new file mode 100644 index 0000000..8eec743 --- /dev/null +++ b/setup.cfg @@ -0,0 +1,6 @@ +[bumpversion] +current_version = 0.1.0 +commit = True +tag = True + +[bumpversion:file:CMakeLists.txt] diff --git a/src/gscf/PulayDiisScf.hh b/src/gscf/PulayDiisScf.hh index b6f5e25..236aad3 100644 --- a/src/gscf/PulayDiisScf.hh +++ b/src/gscf/PulayDiisScf.hh @@ -409,6 +409,7 @@ void PulayDiisScf::update_diis_diagmat(state_type& s) const { // TODO Ignore Fock matrices where the coefficient is too small // and add the coefficient value to the fock matrix which has the // largest value already + // or alternatively renormalise // Form linear combination according to coefficients: auto probmat_pit = std::begin(s.prev_problem_matrix_ptrs);