Skip to content

Commit

Permalink
fix printing in scf_grad.cc (#3082)
Browse files Browse the repository at this point in the history
  • Loading branch information
philipmnel committed Nov 21, 2023
1 parent 0d54746 commit d61029e
Showing 1 changed file with 2 additions and 0 deletions.
2 changes: 2 additions & 0 deletions psi4/src/psi4/scfgrad/scf_grad.cc
Expand Up @@ -82,9 +82,11 @@ SCFDeriv::SCFDeriv(std::shared_ptr<scf::HF> ref_wfn, Options& options) :
potential_ = ref_wfn->V_potential();
if (ref_wfn->has_array_variable("-D Gradient")) {
gradients_["-D Gradient"] = ref_wfn->array_variable("-D Gradient");
gradients_["-D Gradient"]->set_name("-D Gradient");
}
if (ref_wfn->has_array_variable("-D Hessian")) {
hessians_["-D Hessian"] = ref_wfn->array_variable("-D Hessian");
hessians_["-D Hessian"]->set_name("-D Hessian");
}

}
Expand Down

0 comments on commit d61029e

Please sign in to comment.