diff --git a/source/module_hamilt_lcao/module_deltaspin/lambda_loop_helper.cpp b/source/module_hamilt_lcao/module_deltaspin/lambda_loop_helper.cpp index 40fd5bd281..54c2387c26 100644 --- a/source/module_hamilt_lcao/module_deltaspin/lambda_loop_helper.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/lambda_loop_helper.cpp @@ -161,14 +161,14 @@ bool SpinConstrain, psi::DEVICE_CPU>::check_gradient_decay( std::cout << "maximum gradient: " << std::endl; for (int it = 0; it < ntype; it++) { - std::cout << max_gradient[it] << std::endl; + std::cout << max_gradient[it]/ModuleBase::Ry_to_eV << std::endl; } } for (int it = 0; it < ntype; it++) { if (this->decay_grad_[it] > 0 && std::abs(max_gradient[it]) < this->decay_grad_[it]) { - std::cout << "Reach limitation of current step ( maximum gradient < " << this->decay_grad_[it] + std::cout << "Reach limitation of current step ( maximum gradient < " << this->decay_grad_[it]/ModuleBase::Ry_to_eV // uB^2/Ry to uB^2/eV << " in atom type " << it << " ), exit." << std::endl; return true; }