From 252cb3bde03c9c8fd346e75599f8c447c68136ff Mon Sep 17 00:00:00 2001 From: Liu Renxi <75369672+Liu-RX@users.noreply.github.com> Date: Thu, 2 Jan 2025 15:43:59 +0800 Subject: [PATCH] Enable the support of singular number of electrions in DeepKS orbital label --- .../module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp index 7207a64a27..8f2c4d8779 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -69,7 +69,7 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot, if (PARAM.inp.deepks_bandgap) { - const int nocc = PARAM.inp.nelec / 2; + const int nocc = (PARAM.inp.nelec+1) / 2; std::vector<double> o_tot(nks); for (int iks = 0; iks < nks; ++iks) {