add a new parameter 'mixing_gg0_min' (#3305)

WHUweiqingzhou · web-flow · commit e661dce193dc · 2023-12-07T09:38:43.000+08:00
diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
@@ -74,6 +74,7 @@
     - [mixing\_ndim](#mixing_ndim)
     - [mixing\_gg0](#mixing_gg0)
     - [mixing\_gg0\_mag](#mixing_gg0_mag)
+    - [mixing\_gg0\_min](#mixing_gg0_min)
     - [mixing\_tau](#mixing_tau)
     - [mixing\_dftu](#mixing_dftu)
     - [gamma\_only](#gamma_only)
@@ -1009,6 +1010,12 @@ We recommend the following options:
   Note: we do not recommand to open Kerker preconditioner of magnetic density unless the system is too hard to converge.
 - **Default**: 0.0
 
+### mixing_gg0_min
+
+- **Type**: Real
+- **Description**: the minimum kerker coefficient 
+- **Default**: 0.1
+
 ### mixing_tau
 
 - **Type**: Boolean
diff --git a/source/module_base/global_variable.cpp b/source/module_base/global_variable.cpp
@@ -251,6 +251,7 @@ int MIXING_NDIM = 8;
 double MIXING_GG0 = 1.00;
 double MIXING_BETA_MAG = 1.6;
 double MIXING_GG0_MAG = 1.00;
+double MIXING_GG0_MIN = 0.1;
 bool MIXING_TAU = 0;
 
 //==========================================================
diff --git a/source/module_base/global_variable.h b/source/module_base/global_variable.h
@@ -280,6 +280,7 @@ extern double MIXING_GG0;
 extern bool MIXING_TAU;
 extern double MIXING_BETA_MAG;
 extern double MIXING_GG0_MAG;
+extern double MIXING_GG0_MIN;
 
 //==========================================================
 // device flags added by denghui
diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp
@@ -37,6 +37,7 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in,
     GlobalV::ofs_running<<"mixing_type: "<< this->mixing_mode <<std::endl;
     GlobalV::ofs_running<<"mixing_beta: "<< this->mixing_beta <<std::endl;
     GlobalV::ofs_running<<"mixing_gg0: "<< this->mixing_gg0 <<std::endl;
+    GlobalV::ofs_running<<"mixing_gg0_min: "<< GlobalV::MIXING_GG0_MIN <<std::endl;
     if (GlobalV::NSPIN==2)
     {
         GlobalV::ofs_running<<"mixing_beta_mag: "<< GlobalV::MIXING_BETA_MAG <<std::endl;
@@ -98,50 +99,6 @@ void Charge_Mixing::set_rhopw(ModulePW::PW_Basis* rhopw_in, ModulePW::PW_Basis*
     this->rhodpw = rhodpw_in;
 }
 
-// void Charge_Mixing::need_auto_set()
-// {
-//     this->autoset = true;
-// }
-
-// void Charge_Mixing::auto_set(const double& bandgap_in, const UnitCell& ucell_)
-// {
-//     // auto set parameters once
-//     if (!this->autoset)
-//     {
-//         return;
-//     }
-//     else
-//     {
-//         this->autoset = false;
-//     }
-//     GlobalV::ofs_running << "--------------AUTO-SET---------------" << std::endl;
-//     // 0.8 for nspin=1 and 0.4 for others
-//     if (GlobalV::NSPIN == 1)
-//     {
-//         this->mixing->mixing_beta = this->mixing_beta = 0.8;
-//         GlobalV::ofs_running << "      Autoset mixing_beta to " << this->mixing_beta << std::endl;
-//     }
-//     else
-//     {
-//         this->mixing->mixing_beta = this->mixing_beta = 0.4;
-//         GlobalV::MIXING_BETA_MAG = 4 * this->mixing_beta;
-//         GlobalV::ofs_running << "      Autoset mixing_beta to " << this->mixing_beta << std::endl;
-//         GlobalV::ofs_running << "      Autoset mixing_beta_mag to " << GlobalV::MIXING_BETA_MAG << std::endl;
-//     }
-//     GlobalV::MIXING_BETA = mixing_beta;
-
-//     // auto set kerker mixing_gg0 = 1.0 as default
-//     this->mixing_gg0 = 1.0;
-//     GlobalV::ofs_running << "      Autoset mixing_gg0 to " << this->mixing_gg0 << std::endl;
-//     if (GlobalV::NSPIN == 1)
-//     {
-//         GlobalV::MIXING_GG0_MAG = 0.0;
-//         GlobalV::ofs_running << "      Autoset mixing_gg0_mag to " << GlobalV::MIXING_GG0_MAG << std::endl;
-//     }
-
-//     GlobalV::ofs_running << "-------------------------------------" << std::endl;
-// }
-
 double Charge_Mixing::get_drho(Charge* chr, const double nelec)
 {
     ModuleBase::TITLE("Charge_Mixing", "get_drho");
@@ -657,7 +614,7 @@ void Charge_Mixing::Kerker_screen_recip(std::complex<double>* drhog)
         for (int ig = 0; ig < this->rhopw->npw; ++ig)
         {
             double gg = this->rhopw->gg[ig];
-            double filter_g = std::max(gg / (gg + gg0), 0.1 / this->mixing_beta);
+            double filter_g = std::max(gg / (gg + gg0), GlobalV::MIXING_GG0_MIN / this->mixing_beta);
             drhog[is * this->rhopw->npw + ig] *= filter_g;
         }
     }
@@ -700,7 +657,7 @@ void Charge_Mixing::Kerker_screen_recip_new(std::complex<double>* drhog)
         for (int ig = 0; ig < this->rhopw->npw; ++ig)
         {
             double gg = this->rhopw->gg[ig];
-            double filter_g = std::max(gg / (gg + gg0), 0.1 / amin);
+            double filter_g = std::max(gg / (gg + gg0), GlobalV::MIXING_GG0_MIN / amin);
             drhog[is * this->rhopw->npw + ig] *= filter_g;
         }
     }
@@ -756,7 +713,7 @@ void Charge_Mixing::Kerker_screen_real(double* drhor)
             //    drhog[is * this->rhopw->npw + ig] *= 0;
             //    continue;
             //}
-            double filter_g = std::max(gg / (gg + gg0), 0.1 / amin);
+            double filter_g = std::max(gg / (gg + gg0), GlobalV::MIXING_GG0_MIN / amin);
             drhog[is * this->rhopw->npw + ig] *= (1 - filter_g);
         }
     }
@@ -794,7 +751,7 @@ void Charge_Mixing::Kerker_screen_real_test(double* drhor)
     for (int ig = 0; ig < this->rhopw->npw; ig++)
     {
         double gg = this->rhopw->gg[ig];
-        double filter_g = std::max(gg / (gg + gg0), 0.1 / this->mixing_beta);
+        double filter_g = std::max(gg / (gg + gg0), GlobalV::MIXING_GG0_MIN / this->mixing_beta);
         drhog[ig] *= (1 - filter_g);
     }
     // inverse FT
@@ -826,7 +783,7 @@ void Charge_Mixing::Kerker_screen_real_test(double* drhor)
         for (int ig = 0; ig < this->rhopw->npw; ig++)
         {
             double gg = this->rhopw->gg[ig];
-            double filter_g = std::max(gg / (gg + gg0_mag), 0.1 / GlobalV::MIXING_BETA_MAG);
+            double filter_g = std::max(gg / (gg + gg0_mag), GlobalV::MIXING_GG0_MIN / GlobalV::MIXING_BETA_MAG);
             drhog_mag[ig] *= (1 - filter_g);
         }
         // inverse FT
diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp
@@ -323,6 +323,7 @@ void Input::Default(void)
     mixing_gg0 = 1.00; // use Kerker defaultly
     mixing_beta_mag = -10.0; // only set when nspin == 2
     mixing_gg0_mag = 0.0; // defaultly exclude Kerker from mixing magnetic density
+    mixing_gg0_min = 0.1; // defaultly minimum kerker coefficient
     mixing_tau = false;
     mixing_dftu = false;
     //----------------------------------------------------------
@@ -1391,6 +1392,10 @@ bool Input::Read(const std::string &fn)
         {
             read_value(ifs, mixing_gg0_mag);
         }
+        else if (strcmp("mixing_gg0_min", word) == 0)
+        {
+            read_value(ifs, mixing_gg0_min);
+        }
         else if (strcmp("mixing_tau", word) == 0)
         {
             read_bool(ifs, mixing_tau);
@@ -3530,6 +3535,7 @@ void Input::Bcast()
     Parallel_Common::bcast_double(mixing_gg0); // mohan add 2014-09-27
     Parallel_Common::bcast_double(mixing_beta_mag);
     Parallel_Common::bcast_double(mixing_gg0_mag);
+    Parallel_Common::bcast_double(mixing_gg0_min);
     Parallel_Common::bcast_bool(mixing_tau);
     Parallel_Common::bcast_bool(mixing_dftu);
 
diff --git a/source/module_io/input.h b/source/module_io/input.h
@@ -233,6 +233,7 @@ class Input
     double mixing_gg0; // used in kerker method. mohan add 2014-09-27
     double mixing_beta_mag;
     double mixing_gg0_mag;
+    double mixing_gg0_min;
 
     bool mixing_tau; // whether to mix tau in mgga
     bool mixing_dftu; //whether to mix locale in DFT+U
diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp
@@ -751,6 +751,7 @@ void Input_Conv::Convert(void)
     GlobalV::MIXING_GG0 = INPUT.mixing_gg0;
     GlobalV::MIXING_BETA_MAG = INPUT.mixing_beta_mag;
     GlobalV::MIXING_GG0_MAG = INPUT.mixing_gg0_mag;
+    GlobalV::MIXING_GG0_MIN = INPUT.mixing_gg0_min;
     GlobalV::MIXING_TAU = INPUT.mixing_tau;
     
     ModuleBase::timer::tick("Input_Conv", "Convert");
diff --git a/source/module_io/parameter_pool.cpp b/source/module_io/parameter_pool.cpp
@@ -839,6 +839,10 @@ bool input_parameters_set(std::map<std::string, InputParameter> input_parameters
     {
         INPUT.mixing_gg0_mag = *static_cast<double*>(input_parameters["mixing_gg0_mag"].get());
     }
+    else if (input_parameters.count("mixing_gg0_min") != 0)
+    {
+        INPUT.mixing_gg0_min = *static_cast<double*>(input_parameters["mixing_gg0_min"].get());
+    }
     else if (input_parameters.count("mixing_tau") != 0)
     {
         INPUT.mixing_tau = *static_cast<bool*>(input_parameters["mixing_tau"].get());
diff --git a/source/module_io/write_input.cpp b/source/module_io/write_input.cpp
@@ -249,6 +249,7 @@ ModuleBase::GlobalFunc::OUTP(ofs, "out_bandgap", out_bandgap, "if true, print ou
     ModuleBase::GlobalFunc::OUTP(ofs, "mixing_gg0", mixing_gg0, "mixing parameter in kerker");
     ModuleBase::GlobalFunc::OUTP(ofs, "mixing_beta_mag", mixing_beta_mag, "mixing parameter for magnetic density");
     ModuleBase::GlobalFunc::OUTP(ofs, "mixing_gg0_mag", mixing_gg0_mag, "mixing parameter in kerker");
+    ModuleBase::GlobalFunc::OUTP(ofs, "mixing_gg0_min", mixing_gg0_min, "the minimum kerker coefficient");
     ModuleBase::GlobalFunc::OUTP(ofs, "mixing_tau", mixing_tau, "whether to mix tau in mGGA calculation");
     ModuleBase::GlobalFunc::OUTP(ofs, "mixing_dftu", mixing_dftu, "whether to mix locale in DFT+U calculation");
 

Original file line number	Diff line number	Diff line change
`@@ -839,6 +839,10 @@ bool input_parameters_set(std::map<std::string, InputParameter> input_parameters`
`839`	`839`	`{`
`840`	`840`	`INPUT.mixing_gg0_mag = static_cast<double>(input_parameters["mixing_gg0_mag"].get());`
`841`	`841`	`}`
	`842`	`+ else if (input_parameters.count("mixing_gg0_min") != 0)`
	`843`	`+ {`
	`844`	`+ INPUT.mixing_gg0_min = static_cast<double>(input_parameters["mixing_gg0_min"].get());`
	`845`	`+ }`
`842`	`846`	`else if (input_parameters.count("mixing_tau") != 0)`
`843`	`847`	`{`
`844`	`848`	`INPUT.mixing_tau = static_cast<bool>(input_parameters["mixing_tau"].get());`