From 848b43e9435b89471a4ea3a3ce6f46aec8366bd9 Mon Sep 17 00:00:00 2001 From: maki49 <1579492865@qq.com> Date: Fri, 31 May 2024 13:14:29 +0800 Subject: [PATCH] rebase develop and fix nks --- .../module_hamilt_lcao/hamilt_lcaodft/foverlap_k.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/foverlap_k.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/foverlap_k.cpp index 03989e8d2e..d82d8735f0 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/foverlap_k.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/foverlap_k.cpp @@ -49,19 +49,19 @@ void Force_LCAO>::cal_foverlap(const bool isforce, ModuleBase::timer::tick("Force_LCAO_k", "cal_edm_2d"); ModuleBase::matrix wgEkb; - wgEkb.create(kv->nks, GlobalV::NBANDS); - ModuleBase::Memory::record("Force::wgEkb", sizeof(double) * kv->nks * GlobalV::NBANDS); + wgEkb.create(kv->get_nks(), GlobalV::NBANDS); + ModuleBase::Memory::record("Force::wgEkb", sizeof(double) * kv->get_nks() * GlobalV::NBANDS); #ifdef _OPENMP #pragma omp parallel for collapse(2) schedule(static, 1024) #endif - for (int ik = 0; ik < kv->nks; ik++) + for (int ik = 0; ik < kv->get_nks(); ik++) { for (int ib = 0; ib < GlobalV::NBANDS; ib++) { wgEkb(ik, ib) = pelec->wg(ik, ib) * pelec->ekb(ik, ib); } } - std::vector edm_k(kv->nks); + std::vector edm_k(kv->get_nks()); // use the original formula (Hamiltonian matrix) to calculate energy density matrix if (DM->EDMK.size()) @@ -69,7 +69,7 @@ void Force_LCAO>::cal_foverlap(const bool isforce, #ifdef _OPENMP #pragma omp parallel for schedule(static, 1024) #endif - for (int ik = 0; ik < kv->nks; ++ik) + for (int ik = 0; ik < kv->get_nks(); ++ik) { //edm_k[ik] = loc.edm_k_tddft[ik]; EDM.set_DMK_pointer(ik,DM->EDMK[ik].c);