Refactor : Remove GlobalC::ppcell (deepmodeling#5622)

* Refactor: remove GlobaC::ppcell

* [pre-commit.ci lite] apply automatic fixes

* fix compile

* fix compile

* fix bug

* fix compile after merge

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>

Author: 2 people

source/driver.cpp

@@ -19,9 +19,6 @@ Driver::Driver()
 
 Driver::~Driver()
 {
-    // Release the device memory within singleton object GlobalC::ppcell
-    // before the main function exits.
-    GlobalC::ppcell.release_memory();
 }
 
 void Driver::init()

source/module_elecstate/elecstate.cpp

@@ -208,13 +208,14 @@ void ElecState::calEBand()
 
 void ElecState::init_scf(const int istep, 
                          const ModuleBase::ComplexMatrix& strucfac, 
+                         const bool* numeric,
                          ModuleSymmetry::Symmetry& symm, 
                          const void* wfcpw)
 {
     //! core correction potential.
     if (!PARAM.inp.use_paw)
     {
-        this->charge->set_rho_core(strucfac);
+        this->charge->set_rho_core(strucfac, numeric);
     }
     else
     {

source/module_elecstate/elecstate.h

@@ -110,6 +110,7 @@ class ElecState
      */
     void init_scf(const int istep,
                   const ModuleBase::ComplexMatrix& strucfac,
+                  const bool* numeric,
                   ModuleSymmetry::Symmetry& symm,
                   const void* wfcpw = nullptr);
     std::string classname = "elecstate";

source/module_elecstate/module_charge/charge.h

@@ -84,7 +84,7 @@ class Charge
                     const ModuleBase::ComplexMatrix& strucFac,
                     const UnitCell& ucell) const;
 
-    void set_rho_core(const ModuleBase::ComplexMatrix &structure_factor);
+    void set_rho_core(const ModuleBase::ComplexMatrix& structure_factor, const bool* numeric);
     void set_rho_core_paw();
 
     void renormalize_rho();

source/module_elecstate/module_charge/charge_init.cpp

@@ -199,9 +199,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
 //==========================================================
 // computes the core charge on the real space 3D mesh.
 //==========================================================
-void Charge::set_rho_core(
-    const ModuleBase::ComplexMatrix &structure_factor
-)
+void Charge::set_rho_core(const ModuleBase::ComplexMatrix& structure_factor, const bool* numeric)
 {
     ModuleBase::TITLE("Charge","set_rho_core");
     ModuleBase::timer::tick("Charge","set_rho_core");
@@ -249,7 +247,7 @@ void Charge::set_rho_core(
 // each shell of g vec
 //----------------------------------------------------------
             this->non_linear_core_correction(
-                GlobalC::ppcell.numeric,
+                numeric,
                 GlobalC::ucell.atoms[it].ncpp.msh,
                 GlobalC::ucell.atoms[it].ncpp.r.data(),
                 GlobalC::ucell.atoms[it].ncpp.rab.data(),

source/module_elecstate/test/elecstate_base_test.cpp

@@ -60,7 +60,7 @@ void ModulePW::PW_Basis::initgrids(double, ModuleBase::Matrix3, int, int, int)
 void ModulePW::PW_Basis::distribute_r()
 {
 }
-void Charge::set_rho_core(ModuleBase::ComplexMatrix const&)
+void Charge::set_rho_core(ModuleBase::ComplexMatrix const&, const bool*)
 {
 }
 void Charge::set_rho_core_paw()
@@ -249,7 +249,7 @@ TEST_F(ElecStateTest, InitSCF)
     ModuleBase::ComplexMatrix strucfac;
     elecstate->eferm = efermi;
     ModuleSymmetry::Symmetry symm;
-    EXPECT_NO_THROW(elecstate->init_scf(istep, strucfac, symm));
+    EXPECT_NO_THROW(elecstate->init_scf(istep, strucfac, nullptr, symm));
     // delete elecstate->pot is done in the destructor of elecstate
     delete charge;
 }

source/module_elecstate/test/elecstate_pw_test.cpp

@@ -139,7 +139,7 @@ K_Vectors::~K_Vectors()
 {
 }
 
-void Charge::set_rho_core(ModuleBase::ComplexMatrix const&)
+void Charge::set_rho_core(ModuleBase::ComplexMatrix const&, const bool*)
 {
 }
 void Charge::set_rho_core_paw()

source/module_esolver/esolver_fp.cpp

@@ -281,7 +281,7 @@ void ESolver_FP::before_scf(UnitCell& ucell, const int istep)
             this->pw_rhod->collect_uniqgg();
         }
 
-        GlobalC::ppcell.init_vloc(GlobalC::ppcell.vloc, pw_rhod);
+        this->p_locpp->init_vloc(this->pw_rhod);
         ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "LOCAL POTENTIAL");
 
         this->pelec->omega = ucell.omega;

source/module_esolver/esolver_fp.h

@@ -53,6 +53,9 @@ namespace ModuleESolver
 
         ModulePW::PW_Basis* pw_rho;
 
+        //! pointer to pseudopotential
+        pseudopot_cell_vl* p_locpp = nullptr;
+
         /**
          * @brief same as pw_rho for ncpp. Here 'd' stands for 'dense'
          * dense grid for for uspp, used for ultrasoft augmented charge density.

source/module_esolver/esolver_ks.cpp

@@ -68,6 +68,8 @@ ESolver_KS<T, Device>::ESolver_KS()
     ///----------------------------------------------------------
     p_chgmix = new Charge_Mixing();
     p_chgmix->set_rhopw(this->pw_rho, this->pw_rhod);
+    this->ppcell.cell_factor = PARAM.inp.cell_factor;
+    this->p_locpp = &this->ppcell;
 }
 
 //------------------------------------------------------------------------------
@@ -81,6 +83,7 @@ ESolver_KS<T, Device>::~ESolver_KS()
     delete this->pw_wfc;
     delete this->p_hamilt;
     delete this->p_chgmix;
+    this->ppcell.release_memory();
 }
 
 //------------------------------------------------------------------------------