update value of omega and tpiba in charge_mixing

Author: A-006

source/module_elecstate/module_charge/charge_mixing.cpp

@@ -26,8 +26,8 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in,
                                const double& mixing_gg0_min_in,
                                const double& mixing_angle_in,
                                const bool& mixing_dmr_in,
-                               const double& omega_in,
-                               const double& tpiba_in)
+                               double& omega_in,
+                               double& tpiba_in)
 {
     // get private mixing parameters
     this->mixing_mode = mixing_mode_in;
@@ -40,9 +40,8 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in,
     this->mixing_gg0_min = mixing_gg0_min_in;
     this->mixing_angle = mixing_angle_in;
     this->mixing_dmr = mixing_dmr_in;
-    this->omega = omega_in;
-    this->tpiba = tpiba_in;
-    this->tpiba2 = tpiba_in * tpiba_in;
+    this->omega = &omega_in;
+    this->tpiba = &tpiba_in;
     // check the paramters
     if (this->mixing_beta > 1.0 || this->mixing_beta < 0.0)
     {

source/module_elecstate/module_charge/charge_mixing.h

@@ -46,8 +46,8 @@ class Charge_Mixing
                     const double& mixing_gg0_min_in,
                     const double& mixing_angle_in,
                     const bool& mixing_dmr_in,
-                    const double& omega_in,
-                    const double& tpiba_in);
+                    double& omega_in,
+                    double& tpiba_in);
 
     void close_kerker_gg0() { mixing_gg0 = 0.0; mixing_gg0_mag = 0.0; }
     /**
@@ -133,9 +133,9 @@ class Charge_Mixing
     double mixing_gg0_min = 0.1;         ///< minimum kerker coefficient
     double mixing_angle = 0.0;           ///< mixing angle for nspin=4
     bool mixing_dmr = false;             ///< whether to mixing real space density matrix
-    double omega = 0.0;                  ///< omega for non-linear core correction
-    double tpiba = 0.0;                  ///< 2*pi/beta for non-linear core correction
-    double tpiba2 = 0.0;                 ///< 2*pi/beta^2 for non-linear core correction
+    double* omega = nullptr;                  ///< omega for non-linear core correction
+    double* tpiba = nullptr;                  ///< 2*pi/beta for non-linear core correction
+    double* tpiba2 = nullptr;                 ///< 2*pi/beta^2 for non-linear core correction
     std::vector<double> _drho_history; ///< history of drho used to determine the oscillation, size is scf_nmax
 
     bool new_e_iteration = true;

source/module_elecstate/module_charge/charge_mixing_preconditioner.cpp

@@ -45,7 +45,7 @@ void Charge_Mixing::Kerker_screen_recip(std::complex<double>* drhog)
             amin = this->mixing_beta;
         }
 
-        gg0 = std::pow(fac * 0.529177 / this->tpiba, 2);
+        gg0 = std::pow(fac * 0.529177 / *this->tpiba, 2);
 #ifdef _OPENMP
 #pragma omp parallel for schedule(static, 512)
 #endif
@@ -110,7 +110,7 @@ void Charge_Mixing::Kerker_screen_real(double* drhor)
             amin = this->mixing_beta;
         }
 
-        gg0 = std::pow(fac * 0.529177 / this->tpiba, 2);
+        gg0 = std::pow(fac * 0.529177 / *this->tpiba, 2);
 #ifdef _OPENMP
 #pragma omp parallel for schedule(static, 512)
 #endif

source/module_elecstate/module_charge/charge_mixing_residual.cpp

@@ -60,9 +60,9 @@ double Charge_Mixing::get_drho(Charge* chr, const double nelec)
         Parallel_Reduce::reduce_pool(drho);
 #endif
         assert(nelec != 0);
-        assert(this->omega > 0);
+        assert(*this->omega > 0);
         assert(this->rhopw->nxyz > 0);
-        drho *= this->omega / static_cast<double>(this->rhopw->nxyz);
+        drho *= *this->omega / static_cast<double>(this->rhopw->nxyz);
         drho /= nelec;
     }
 
@@ -99,9 +99,9 @@ double Charge_Mixing::get_dkin(Charge* chr, const double nelec)
     Parallel_Reduce::reduce_pool(dkin);
 #endif
     assert(nelec != 0);
-    assert(this->omega > 0);
+    assert(*this->omega > 0);
     assert(this->rhopw->nxyz > 0);
-    dkin *= this->omega / static_cast<double>(this->rhopw->nxyz);
+    dkin *= *this->omega / static_cast<double>(this->rhopw->nxyz);
     dkin /= nelec;
 
     ModuleBase::timer::tick("Charge_Mixing", "get_dkin");
@@ -121,7 +121,7 @@ double Charge_Mixing::inner_product_recip_rho(std::complex<double>* rho1, std::c
         rhog2[is] = rho2 + is * this->rhopw->npw;
     }
 
-    static const double fac = ModuleBase::e2 * ModuleBase::FOUR_PI / this->tpiba2;
+    static const double fac = ModuleBase::e2 * ModuleBase::FOUR_PI / ((*this->tpiba) * (*this->tpiba));
     static const double fac2 = ModuleBase::e2 * ModuleBase::FOUR_PI / (ModuleBase::TWO_PI * ModuleBase::TWO_PI);
 
     double sum = 0.0;
@@ -245,7 +245,7 @@ double Charge_Mixing::inner_product_recip_rho(std::complex<double>* rho1, std::c
 #endif
     ModuleBase::timer::tick("Charge_Mixing", "inner_product_recip_rho");
 
-    sum *= this->omega * 0.5;
+    sum *= *this->omega * 0.5;
 
     delete[] rhog1;
     delete[] rhog2;
@@ -285,7 +285,7 @@ double Charge_Mixing::inner_product_recip_hartree(std::complex<double>* rhog1, s
     ModuleBase::TITLE("Charge_Mixing", "inner_product_recip_hartree");
     ModuleBase::timer::tick("Charge_Mixing", "inner_product_recip_hartree");
 
-    static const double fac = ModuleBase::e2 * ModuleBase::FOUR_PI / this->tpiba2;
+    static const double fac = ModuleBase::e2 * ModuleBase::FOUR_PI / ((*this->tpiba) * (*this->tpiba));
     static const double fac2 = ModuleBase::e2 * ModuleBase::FOUR_PI / (ModuleBase::TWO_PI * ModuleBase::TWO_PI);
 
     double sum = 0.0;
@@ -446,7 +446,7 @@ double Charge_Mixing::inner_product_recip_hartree(std::complex<double>* rhog1, s
 
     ModuleBase::timer::tick("Charge_Mixing", "inner_product_recip_hartree");
 
-    sum *= this->omega * 0.5;
+    sum *= *this->omega * 0.5;
 
     return sum;
 }