small updates

Author: mohanchen

source/module_esolver/esolver_ks_lcao.cpp

@@ -160,7 +160,9 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
 #ifdef __EXX
     // 5) initialize exx
     // PLEASE simplify the Exx_Global interface
-    if (PARAM.inp.calculation == "scf" || PARAM.inp.calculation == "relax" || PARAM.inp.calculation == "cell-relax"
+    if (PARAM.inp.calculation == "scf" 
+        || PARAM.inp.calculation == "relax" 
+        || PARAM.inp.calculation == "cell-relax"
         || PARAM.inp.calculation == "md")
     {
         if (GlobalC::exx_info.info_global.cal_exx)

source/module_esolver/lcao_others.cpp

@@ -21,15 +21,16 @@
 #include "module_base/formatter.h"
 #include "module_elecstate/elecstate_lcao.h"
 #include "module_elecstate/module_dm/cal_dm_psi.h"
-#include "module_hamilt_general/module_ewald/H_Ewald_pw.h"
-#include "module_hamilt_general/module_vdw/vdw.h"
+
 #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h"
 #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h"
+
 #include "module_io/read_wfc_nao.h"
 #include "module_io/write_elecstat_pot.h"
 #include "module_io/write_wfc_nao.h"
+
 #ifdef __EXX
 #include "module_io/restart_exx_csr.h"
 #endif
@@ -263,6 +264,7 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
                    this->psi,
                    this->pelec);
     }
+
     //=========================================================
     // cal_ux should be called before init_scf because
     // the direction of ux is used in noncoline_rho
@@ -271,14 +273,15 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
 
     // pelec should be initialized before these calculations
     this->pelec->init_scf(istep, ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, ucell.symm);
+
     // self consistent calculations for electronic ground state
     if (cal_type == "get_pchg")
     {
         std::cout << FmtCore::format("\n * * * * * *\n << Start %s.\n", "getting partial charge");
-        IState_Charge ISC(this->psi, &(this->pv));
+        IState_Charge chr_i(this->psi, &(this->pv));
         if (PARAM.globalv.gamma_only_local)
         {
-            ISC.begin(this->GG,
+            chr_i.begin(this->GG,
                       this->chr.rho,
                       this->pelec->wg,
                       this->pelec->eferm.get_all_ef(),
@@ -306,7 +309,7 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
         }
         else
         {
-            ISC.begin(this->GK,
+            chr_i.begin(this->GK,
                       this->chr.rho,
                       this->chr.rhog,
                       this->pelec->wg,
@@ -342,10 +345,10 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
     else if (cal_type == "get_wf")
     {
         std::cout << FmtCore::format("\n * * * * * *\n << Start %s.\n", "getting wave function");
-        IState_Envelope IEP(this->pelec);
+        IState_Envelope wavefunc(this->pelec);
         if (PARAM.globalv.gamma_only_local)
         {
-            IEP.begin(ucell,
+            wavefunc.begin(ucell,
                       this->psi,
                       this->pw_rhod,
                       this->pw_wfc,
@@ -367,7 +370,7 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
         }
         else
         {
-            IEP.begin(ucell,
+            wavefunc.begin(ucell,
                       this->psi,
                       this->pw_rhod,
                       this->pw_wfc,
@@ -391,7 +394,7 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
     }
     else
     {
-        ModuleBase::WARNING_QUIT("ESolver_KS_LCAO<TK, TR>::others", "CALCULATION type not supported");
+        ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::others", "CALCULATION type not supported");
     }
 
     ModuleBase::timer::tick("ESolver_KS_LCAO", "others");

source/module_esolver/pw_others.cpp

@@ -58,15 +58,18 @@ void ESolver_KS_PW<T, Device>::others(UnitCell& ucell, const int istep)
 
     const std::string cal_type = PARAM.inp.calculation;
 
-    if (cal_type == "test_memory") {
+    if (cal_type == "test_memory") 
+    {
         Cal_Test::test_memory(ucell.nat,
                               ucell.ntype,
                               ucell.GGT,
                               this->pw_rho,
                               this->pw_wfc,
                               this->p_chgmix->get_mixing_mode(),
                               this->p_chgmix->get_mixing_ndim());
-    } else if (cal_type == "gen_bessel") {
+    } 
+    else if (cal_type == "gen_bessel") 
+    {
         Numerical_Descriptor nc;
         nc.output_descriptor(ucell,
                              this->psi[0],
@@ -75,7 +78,9 @@ void ESolver_KS_PW<T, Device>::others(UnitCell& ucell, const int istep)
                              PARAM.inp.bessel_descriptor_tolerence,
                              this->kv.get_nks());
         ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "GENERATE DESCRIPTOR FOR DEEPKS");
-    } else {
+    } 
+    else 
+    {
         ModuleBase::WARNING_QUIT("ESolver_KS_PW::others",
                                  "CALCULATION type not supported");
     }