move rho_tau_lcao to source_lcao

Author: mohanchen

source/Makefile.Objects

@@ -232,7 +232,6 @@ OBJS_ELECSTAT=elecstate.o\
     elecstate_pw.o\
     elecstate_pw_sdft.o\
     elecstate_pw_cal_tau.o\
-    rho_tau_lcao.o\
     elecstate_op.o\
     efield.o\
     gatefield.o\
@@ -644,6 +643,7 @@ OBJS_LCAO=evolve_elec.o\
       LCAO_init_basis.o\
       setup_exx.o\
       setup_deepks.o\
+      rho_tau_lcao.o\
       center2_orb.o\
       center2_orb-orb11.o\
       center2_orb-orb21.o\

source/source_estate/CMakeLists.txt

@@ -8,7 +8,6 @@ list(APPEND objects
     elecstate_pw.cpp
     elecstate_pw_sdft.cpp
     elecstate_pw_cal_tau.cpp
-    rho_tau_lcao.cpp
     module_pot/gatefield.cpp
     module_pot/efield.cpp
     module_pot/H_Hartree_pw.cpp

source/source_estate/rho_tau_lcao.cpp

@@ -42,6 +42,7 @@ if(ENABLE_LCAO)
         LCAO_init_basis.cpp
         setup_exx.cpp
         setup_deepks.cpp
+        rho_tau_lcao.cpp
 		record_adj.cpp
         center2_orb.cpp
         center2_orb-orb11.cpp

source/source_estate/rho_tau_lcao.h

@@ -1,5 +1,5 @@
-#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_MODULE_HCONTAINER_HCONTAINER_H
-#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_MODULE_HCONTAINER_HCONTAINER_H
+#ifndef HCONTAINER_H
+#define HCONTAINER_H
 
 #include "atom_pair.h"
 #include "source_base/vector3.h"
@@ -507,4 +507,4 @@ class HContainer
 
 } // namespace hamilt
 
-#endif
+#endif

source/source_lcao/CMakeLists.txt

@@ -0,0 +1,47 @@
+#include "rho_tau_lcao.h"
+#include "source_hamilt/module_xc/xc_functional.h"
+#include "source_lcao/module_gint/gint_interface.h"
+
+void LCAO_domain::dm2rho(std::vector<hamilt::HContainer<double>*> &dmr,
+    const int nspin,
+    Charge* chg)
+{
+    ModuleBase::TITLE("LCAO_domain", "dm2rho");
+    ModuleBase::timer::tick("LCAO_domain", "dm2rho");
+
+    for (int is = 0; is < nspin; is++)
+    {
+        ModuleBase::GlobalFunc::ZEROS(chg->rho[is], chg->nrxx);
+    }
+
+    ModuleGint::cal_gint_rho(dmr, nspin, chg->rho);
+
+    chg->renormalize_rho();
+
+    // symmetrize of charge density should be here, mohan 20251023
+
+    ModuleBase::timer::tick("LCAO_domain", "dm2rho");
+    return;
+}
+
+
+void LCAO_domain::dm2tau(std::vector<hamilt::HContainer<double>*> &dmr,
+    const int nspin,
+    Charge* chg)
+{
+    ModuleBase::TITLE("LCAO_domain", "dm2tau");
+    ModuleBase::timer::tick("LCAO_domain", "dm2tau");
+
+    if (XC_Functional::get_ked_flag())
+    {
+        for (int is = 0; is < nspin; is++)
+        {
+            ModuleBase::GlobalFunc::ZEROS(chg->kin_r[is], chg->nrxx);
+        }
+        ModuleGint::cal_gint_tau(dmr, nspin, chg->kin_r);
+    }
+
+    ModuleBase::timer::tick("LCAO_domain", "dm2tau");
+}
+
+

source/source_lcao/module_hcontainer/hcontainer.h

@@ -0,0 +1,20 @@
+#ifndef RHO_TAU_LCAO_H
+#define RHO_TAU_LCAO_H
+
+#include "source_lcao/module_hcontainer/hcontainer.h"
+#include "source_estate/module_charge/charge.h"
+
+// generate charge density from different basis or methods
+namespace LCAO_domain
+{
+	void dm2rho(std::vector<hamilt::HContainer<double>*> &dmr,
+			const int nspin,
+			Charge* chg);
+
+	void dm2tau(std::vector<hamilt::HContainer<double>*> &dmr,
+			const int nspin,
+			Charge* chg);
+
+}
+
+#endif