From c26b4ae5f4a099fe54e6a0a41e7832cc39bd2e07 Mon Sep 17 00:00:00 2001 From: sunliang98 <1700011430@pku.edu.cn> Date: Wed, 8 Oct 2025 16:48:30 +0800 Subject: [PATCH] Fix: reorder after_scf() call in after_opt() --- source/source_esolver/esolver_of.cpp | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/source/source_esolver/esolver_of.cpp b/source/source_esolver/esolver_of.cpp index 6a53152030..1b0fed366f 100644 --- a/source/source_esolver/esolver_of.cpp +++ b/source/source_esolver/esolver_of.cpp @@ -495,18 +495,17 @@ void ESolver_OF::after_opt(const int istep, UnitCell& ucell, const bool conv_eso this->kedf_manager_->get_energy_density(this->chr.rho, this->pphi_, this->pw_rho, this->chr.kin_r); } - //------------------------------------------------------------------ - // 2) call after_scf() of ESolver_FP - //------------------------------------------------------------------ - ESolver_FP::after_scf(ucell, istep, conv_esolver); - - // should not be here? mohan note 2025-03-03 for (int ir = 0; ir < this->pw_rho->nrxx; ++ir) { this->chr.rho_save[0][ir] = this->chr.rho[0][ir]; } + //------------------------------------------------------------------ + // 2) call after_scf() of ESolver_FP + //------------------------------------------------------------------ + ESolver_FP::after_scf(ucell, istep, conv_esolver); + #ifdef __MLALGO //------------------------------------------------------------------ // Generate data if needed