Refactor: remove GlobalC::solvent_model (#5735)

* Refactor: remove GlobalC::solvent_model * Test: update unittests * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
deepmodeling · Dec 16, 2024 · c1cb6ac · c1cb6ac
1 parent 72bd505
commit c1cb6ac
Show file tree

Hide file tree

Showing 30 changed files with 240 additions and 160 deletions.
diff --git a/source/module_elecstate/elecstate_energy_terms.cpp b/source/module_elecstate/elecstate_energy_terms.cpp
@@ -26,12 +26,12 @@ double ElecState::get_etot_gatefield()
 
 double ElecState::get_solvent_model_Ael()
 {
-    return GlobalC::solvent_model.Ael;
+    return surchem::Ael;
 }
 
 double ElecState::get_solvent_model_Acav()
 {
-    return GlobalC::solvent_model.Acav;
+    return surchem::Acav;
 }
 
 double ElecState::get_dftu_energy()

diff --git a/source/module_elecstate/potentials/efield.cpp b/source/module_elecstate/potentials/efield.cpp
@@ -34,7 +34,7 @@ ModuleBase::matrix Efield::add_efield(const UnitCell& cell,
                                       const ModulePW::PW_Basis* rho_basis,
                                       const int& nspin,
                                       const double* const* const rho,
-                                      surchem& solvent)
+                                      const surchem& solvent)
 {
     ModuleBase::TITLE("Efield", "add_efield");
     ModuleBase::timer::tick("Efield", "add_efield");
@@ -202,7 +202,7 @@ double Efield::cal_elec_dipole(const UnitCell& cell,
 
 double Efield::cal_induced_dipole(const UnitCell& cell,
                                   const ModulePW::PW_Basis* rho_basis,
-                                  surchem& solvent,
+                                  const surchem& solvent,
                                   const double& bmod)
 {
     double induced_dipole = 0;

diff --git a/source/module_elecstate/potentials/efield.h b/source/module_elecstate/potentials/efield.h
@@ -1,9 +1,10 @@
 #ifndef EFIELD_H
 #define EFIELD_H
 
-#include "module_cell/unitcell.h"
 #include "module_basis/module_pw/pw_basis.h"
+#include "module_cell/unitcell.h"
 #include "module_hamilt_general/module_surchem/surchem.h"
+#include "module_parameter/parameter.h"
 
 namespace elecstate
 {
@@ -17,7 +18,7 @@ class Efield
                                          const ModulePW::PW_Basis* rho_basis,
                                          const int& nspin,
                                          const double* const* const rho,
-                                         surchem& solvent);
+                                         const surchem& solvent);
 
     static double cal_elec_dipole(const UnitCell& cell,
                                   const ModulePW::PW_Basis* rho_basis,
@@ -29,7 +30,7 @@ class Efield
 
     static double cal_induced_dipole(const UnitCell& cell,
                                      const ModulePW::PW_Basis* rho_basis,
-                                     surchem& solvent,
+                                     const surchem& solvent,
                                      const double& bmod);
 
     static double saw_function(const double &a, const double &b, const double &x);
@@ -59,7 +60,8 @@ namespace elecstate
 class PotEfield : public PotBase
 {
   public:
-    PotEfield(const ModulePW::PW_Basis* rho_basis_in, const UnitCell* ucell_in, bool dipole) : ucell_(ucell_in)
+    PotEfield(const ModulePW::PW_Basis* rho_basis_in, const UnitCell* ucell_in, const surchem* solvent_in, bool dipole)
+        : ucell_(ucell_in), solvent_(solvent_in)
     {
         this->rho_basis_ = rho_basis_in;
         if (!dipole)
@@ -81,7 +83,7 @@ class PotEfield : public PotBase
                                       const_cast<const ModulePW::PW_Basis*>(rho_basis_),
                                       PARAM.inp.nspin,
                                       nullptr,
-                                      GlobalC::solvent_model);
+                                      *solvent_);
         for (int ir = 0; ir < rho_basis_->nrxx; ++ir)
         {
             vl_pseudo[ir] += v_efield(0, ir);
@@ -94,11 +96,12 @@ class PotEfield : public PotBase
                                     const_cast<const ModulePW::PW_Basis*>(rho_basis_),
                                     v_eff.nr,
                                     chg->rho,
-                                    GlobalC::solvent_model);
+                                    *solvent_);
     }
 
   private:
-    const UnitCell *ucell_ = nullptr;
+    const UnitCell* ucell_ = nullptr;
+    const surchem* solvent_ = nullptr;
 };
 
 } // namespace elecstate

diff --git a/source/module_elecstate/potentials/potential_new.cpp b/source/module_elecstate/potentials/potential_new.cpp
@@ -23,9 +23,11 @@ Potential::Potential(const ModulePW::PW_Basis* rho_basis_in,
                      const UnitCell* ucell_in,
                      const ModuleBase::matrix* vloc_in,
                      Structure_Factor* structure_factors_in,
+                     surchem* solvent_in,
                      double* etxc_in,
                      double* vtxc_in)
-    : ucell_(ucell_in), vloc_(vloc_in), structure_factors_(structure_factors_in), etxc_(etxc_in), vtxc_(vtxc_in)
+    : ucell_(ucell_in), vloc_(vloc_in), structure_factors_(structure_factors_in), solvent_(solvent_in), etxc_(etxc_in),
+      vtxc_(vtxc_in)
 {
     this->rho_basis_ = rho_basis_in;
     this->rho_basis_smooth_ = rho_basis_smooth_in;

diff --git a/source/module_elecstate/potentials/potential_new.h b/source/module_elecstate/potentials/potential_new.h
@@ -1,13 +1,14 @@
 #ifndef POTENTIALNEW_H
 #define POTENTIALNEW_H
 
-#include <vector>
-
 #include "module_base/complexmatrix.h"
+#include "module_hamilt_general/module_surchem/surchem.h"
 #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h"
 #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h"
 #include "pot_base.h"
 
+#include <vector>
+
 namespace elecstate
 {
 /**
@@ -58,6 +59,7 @@ class Potential : public PotBase
               const UnitCell* ucell_in,
               const ModuleBase::matrix* vloc_in,
               Structure_Factor* structure_factors_in,
+              surchem* solvent_in,
               double* etxc_in,
               double* vtxc_in);
     ~Potential();
@@ -211,6 +213,7 @@ class Potential : public PotBase
     const UnitCell* ucell_ = nullptr;
     const ModuleBase::matrix* vloc_ = nullptr;
     Structure_Factor* structure_factors_ = nullptr;
+    surchem* solvent_ = nullptr;
 };
 
 } // namespace elecstate

diff --git a/source/module_elecstate/potentials/potential_types.cpp b/source/module_elecstate/potentials/potential_types.cpp
@@ -47,11 +47,11 @@ PotBase* Potential::get_pot_type(const std::string& pot_type)
         return new PotSurChem(this->rho_basis_,
                               this->structure_factors_,
                               this->v_effective_fixed.data(),
-                              &GlobalC::solvent_model);
+                              this->solvent_);
     }
     else if (pot_type == "efield")
     {
-        return new PotEfield(this->rho_basis_, this->ucell_, PARAM.inp.dip_cor_flag);
+        return new PotEfield(this->rho_basis_, this->ucell_, this->solvent_, PARAM.inp.dip_cor_flag);
     }
     else if (pot_type == "gatefield")
     {