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;