Small changes

setup.cfg

@@ -0,0 +1,6 @@
+[bumpversion]
+current_version = 0.1.0
+commit = True
+tag = True
+
+[bumpversion:file:CMakeLists.txt]

src/gscf/PulayDiisScf.hh

@@ -409,6 +409,7 @@ void PulayDiisScf<ScfState>::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);