Refactor: move tmp charge density output to esolver_ks (#5592)

deepmodeling · Nov 25, 2024 · 7e9d081 · 7e9d081
1 parent 0f37fe5
commit 7e9d081
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Showing 3 changed files with 41 additions and 80 deletions.
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
@@ -2,6 +2,7 @@
 
 #include "module_base/timer.h"
 #include "module_cell/cal_atoms_info.h"
+#include "module_io/cube_io.h"
 #include "module_io/json_output/init_info.h"
 #include "module_io/json_output/output_info.h"
 #include "module_io/output_log.h"
@@ -679,6 +680,46 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
         this->p_chgmix->mixing_restart_last = iter;
         std::cout << " SCF restart after this step!" << std::endl;
     }
+
+    //! output charge density and density matrix
+    if (this->out_freq_elec && iter % this->out_freq_elec == 0)
+    {
+        for (int is = 0; is < PARAM.inp.nspin; is++)
+        {
+            double* data = nullptr;
+            if (PARAM.inp.dm_to_rho)
+            {
+                data = this->pelec->charge->rho[is];
+            }
+            else
+            {
+                data = this->pelec->charge->rho_save[is];
+            }
+            std::string fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_CHG.cube";
+            ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
+                                          data,
+                                          is,
+                                          PARAM.inp.nspin,
+                                          0,
+                                          fn,
+                                          this->pelec->eferm.get_efval(is),
+                                          &(ucell),
+                                          3,
+                                          1);
+            if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
+            {
+                fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_TAU.cube";
+                ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
+                                              this->pelec->charge->kin_r_save[is],
+                                              is,
+                                              PARAM.inp.nspin,
+                                              0,
+                                              fn,
+                                              this->pelec->eferm.get_efval(is),
+                                              &(ucell));
+            }
+        }
+    }
 }
 
 //! Something to do after SCF iterations when SCF is converged or comes to the max iter step.

diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -939,46 +939,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
     }
 #endif
 
-    // 4) output charge density and density matrix
-    if (this->out_freq_elec && iter % this->out_freq_elec == 0)
-    {
-        for (int is = 0; is < PARAM.inp.nspin; is++)
-        {
-            double* data = nullptr;
-            if (PARAM.inp.dm_to_rho)
-            {
-                data = this->pelec->charge->rho[is];
-            }
-            else
-            {
-                data = this->pelec->charge->rho_save[is];
-            }
-            std::string fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_CHG.cube";
-            ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
-                                          data,
-                                          is,
-                                          PARAM.inp.nspin,
-                                          0,
-                                          fn,
-                                          this->pelec->eferm.get_efval(is),
-                                          &(ucell),
-                                          3,
-                                          1);
-            if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
-            {
-                fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_TAU.cube";
-                ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
-                                              this->pelec->charge->kin_r_save[is],
-                                              is,
-                                              PARAM.inp.nspin,
-                                              0,
-                                              fn,
-                                              this->pelec->eferm.get_efval(is),
-                                              &(ucell));
-            }
-        }
-    }
-
     // 6) use the converged occupation matrix for next MD/Relax SCF calculation
     if (PARAM.inp.dft_plus_u && this->conv_esolver)
     {

diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp
@@ -502,48 +502,8 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
         GlobalC::ppcell.cal_effective_D(veff, this->pw_rhod, ucell);
     }
 
-    // 3) Print out charge density
     if (this->out_freq_elec && iter % this->out_freq_elec == 0)
     {
-        if (PARAM.inp.out_chg[0] > 0)
-        {
-            for (int is = 0; is < PARAM.inp.nspin; is++)
-            {
-                double* data = nullptr;
-                if (PARAM.inp.dm_to_rho)
-                {
-                    data = this->pelec->charge->rho[is];
-                }
-                else
-                {
-                    data = this->pelec->charge->rho_save[is];
-                }
-                std::string fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_CHG.cube";
-                ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
-                                              data,
-                                              is,
-                                              PARAM.inp.nspin,
-                                              0,
-                                              fn,
-                                              this->pelec->eferm.get_efval(is),
-                                              &(ucell),
-                                              3,
-                                              1);
-                if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
-                {
-                    fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_TAU.cube";
-                    ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
-                                                  this->pelec->charge->kin_r_save[is],
-                                                  is,
-                                                  PARAM.inp.nspin,
-                                                  0,
-                                                  fn,
-                                                  this->pelec->eferm.get_efval(is),
-                                                  &(ucell));
-                }
-            }
-        }
-
         // 4) Print out electronic wavefunctions
         if (PARAM.inp.out_wfc_pw == 1 || PARAM.inp.out_wfc_pw == 2)
         {