feature: add the output of .cube file in LCAO out_chg calculation (#1310

)
deepmodeling · Sep 26, 2022 · 6e5b8f1 · 6e5b8f1
1 parent 627e90d
commit 6e5b8f1
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Showing 2 changed files with 9 additions and 0 deletions.
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -625,9 +625,12 @@ void ESolver_KS_LCAO::eachiterfinish(int iter)
         const int precision = 3;
 
         std::stringstream ssc;
+        std::stringstream ss1;
         ssc << GlobalV::global_out_dir << "tmp"
             << "_SPIN" << is + 1 << "_CHG";
         GlobalC::CHR.write_rho(GlobalC::CHR.rho_save[is], is, iter, ssc.str(), precision); // mohan add 2007-10-17
+        ss1 << GlobalV::global_out_dir << "tmp" << "_SPIN" << is + 1 << "_CHG.cube";
+        GlobalC::CHR.write_rho_cube(GlobalC::CHR.rho_save[is], is, ss1.str(), 3);
 
         std::stringstream ssd;
 
@@ -680,8 +683,11 @@ void ESolver_KS_LCAO::afterscf(const int istep)
         const int precision = 3;
 
         std::stringstream ssc;
+        std::stringstream ss1;
         ssc << GlobalV::global_out_dir << "SPIN" << is + 1 << "_CHG";
+        ss1 << GlobalV::global_out_dir << "SPIN" << is + 1 << "_CHG.cube";
         GlobalC::CHR.write_rho(GlobalC::CHR.rho_save[is], is, 0, ssc.str()); // mohan add 2007-10-17
+        GlobalC::CHR.write_rho_cube(GlobalC::CHR.rho_save[is], is, ss1.str(), 3);
 
         std::stringstream ssd;
         if (GlobalV::GAMMA_ONLY_LOCAL)

diff --git a/source/module_esolver/esolver_ks_lcao_tddft.cpp b/source/module_esolver/esolver_ks_lcao_tddft.cpp
@@ -465,8 +465,11 @@ void ESolver_KS_LCAO_TDDFT::afterscf(const int istep)
         const int precision = 3;
 
         std::stringstream ssc;
+        std::stringstream ss1;
         ssc << GlobalV::global_out_dir << "SPIN" << is + 1 << "_CHG";
+        ss1 << GlobalV::global_out_dir << "SPIN" << is + 1 << "_CHG.cube";
         GlobalC::CHR.write_rho(GlobalC::CHR.rho_save[is], is, 0, ssc.str()); // mohan add 2007-10-17
+        GlobalC::CHR.write_rho_cube(GlobalC::CHR.rho_save[is], is, ss1.str(), 3);
 
         std::stringstream ssd;
         if (GlobalV::GAMMA_ONLY_LOCAL)