From 0cc4db954d72269bd86436b3a3b442ca0b83f7de Mon Sep 17 00:00:00 2001 From: Liangxuan <1351620715@qq.com> Date: Mon, 17 Mar 2025 21:54:21 +0800 Subject: [PATCH] Fix : out_mat_dh will lead to different result with MPI-1core with MPI-4core --- source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp index f82a653158..80af6c8e11 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp @@ -26,9 +26,9 @@ void sparse_format::cal_dH(const UnitCell& ucell, fsr_dh.DHloc_fixedR_y = new double[nnr]; fsr_dh.DHloc_fixedR_z = new double[nnr]; - ModuleBase::GlobalFunc::ZEROS(fsr_dh.DHloc_fixedR_x, pv.nloc); - ModuleBase::GlobalFunc::ZEROS(fsr_dh.DHloc_fixedR_y, pv.nloc); - ModuleBase::GlobalFunc::ZEROS(fsr_dh.DHloc_fixedR_z, pv.nloc); + ModuleBase::GlobalFunc::ZEROS(fsr_dh.DHloc_fixedR_x, nnr); + ModuleBase::GlobalFunc::ZEROS(fsr_dh.DHloc_fixedR_y, nnr); + ModuleBase::GlobalFunc::ZEROS(fsr_dh.DHloc_fixedR_z, nnr); // cal dT= in LCAO // cal T + VNL(P1) in LCAO basis const bool cal_deri = true;