deepmodeling · Qianruipku · Dec 21, 2023 · Dec 18, 2023 · Dec 19, 2023 · Dec 19, 2023
diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
@@ -77,6 +77,7 @@
     - [mixing\_gg0\_min](#mixing_gg0_min)
     - [mixing\_tau](#mixing_tau)
     - [mixing\_dftu](#mixing_dftu)
+    - [mixing\_angle](#mixing_angle)
     - [gamma\_only](#gamma_only)
     - [printe](#printe)
     - [scf\_nmax](#scf_nmax)
@@ -1015,6 +1016,17 @@ We recommend the following options:
 - **Description**: the minimum kerker coefficient 
 - **Default**: 0.1
 
+### mixing_angle
+
+- **Type**: Real
+- **Availability**: Only relevant for non-colinear calculations `nspin=4`.
+- **Description**: Normal broyden mixing can give the converged result for a given magnetic configuration. If one is not interested in the energies of a given magnetic configuration but wants to determine the ground state by relaxing the magnetic moments’ directions, one cannot rely on the standard Broyden mixing algorithm. To enhance the ability to find correct magnetic configuration for non-colinear calculations, ABACUS implements a promising mixing method proposed by J. Phys. Soc. Jpn. 82 (2013) 114706. Here, `mixing_angle` is the angle mixing parameter. In fact, only `mixing_angle=1.0` is implemented currently.
+  - **<=0**: Normal broyden mixing for $m_{x}, m_{y}, m_{z}$
+  - **>0**: Angle mixing for the modulus $|m|$ with `mixing_angle=1.0`
+- **Default**: -10.0
+
+Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The setup of `mixing_beta=0.2`, `mixing_beta_mag=1.0` usually works well.
+
 ### mixing_tau
 
 - **Type**: Boolean

diff --git a/source/module_base/global_variable.cpp b/source/module_base/global_variable.cpp
@@ -252,6 +252,7 @@ double MIXING_GG0 = 1.00;
 double MIXING_BETA_MAG = 1.6;
 double MIXING_GG0_MAG = 1.00;
 double MIXING_GG0_MIN = 0.1;
+double MIXING_ANGLE = 0.0;
 bool MIXING_TAU = 0;
 
 //==========================================================

diff --git a/source/module_base/global_variable.h b/source/module_base/global_variable.h
@@ -281,6 +281,7 @@ extern bool MIXING_TAU;
 extern double MIXING_BETA_MAG;
 extern double MIXING_GG0_MAG;
 extern double MIXING_GG0_MIN;
+extern double MIXING_ANGLE;
 
 //==========================================================
 // 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
diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp
@@ -305,6 +305,7 @@ void Input::Default(void)
     mixing_beta_mag = -10.0; // only set when nspin == 2 || nspin == 4
     mixing_gg0_mag = 0.0; // defaultly exclude Kerker from mixing magnetic density
     mixing_gg0_min = 0.1; // defaultly minimum kerker coefficient
+    mixing_angle = -10.0; // defaultly close for npsin = 4
     mixing_tau = false;
     mixing_dftu = false;
     //----------------------------------------------------------
@@ -1256,6 +1257,10 @@ bool Input::Read(const std::string &fn)
         {
             read_value(ifs, mixing_gg0_min);
         }
+        else if (strcmp("mixing_angle", word) == 0)
+        {
+            read_value(ifs, mixing_angle);
+        }
         else if (strcmp("mixing_tau", word) == 0)
         {
             read_bool(ifs, mixing_tau);
@@ -3181,6 +3186,7 @@ void Input::Bcast()
     Parallel_Common::bcast_double(mixing_beta_mag);
     Parallel_Common::bcast_double(mixing_gg0_mag);
     Parallel_Common::bcast_double(mixing_gg0_min);
+    Parallel_Common::bcast_double(mixing_angle);
     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
@@ -235,6 +235,7 @@ class Input
     double mixing_beta_mag;
     double mixing_gg0_mag;
     double mixing_gg0_min;
+    double mixing_angle;
 
     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
@@ -752,6 +752,7 @@ void Input_Conv::Convert(void)
     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_ANGLE = INPUT.mixing_angle;
     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
@@ -847,6 +847,10 @@ bool input_parameters_set(std::map<std::string, InputParameter> input_parameters
     {
         INPUT.mixing_gg0_min = *static_cast<double*>(input_parameters["mixing_gg0_min"].get());
     }
+    else if (input_parameters.count("mixing_angle") != 0)
+    {
+        INPUT.mixing_angle = *static_cast<double*>(input_parameters["mixing_angle"].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
@@ -250,6 +250,7 @@ ModuleBase::GlobalFunc::OUTP(ofs, "out_bandgap", out_bandgap, "if true, print ou
     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_angle", mixing_angle, "angle mixing parameter for non-colinear calculations");
     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");