fix: bug of mix_DMk_2D.set_mixing_beta()

docs/advanced/input_files/input-main.md

@@ -194,6 +194,7 @@
 		- [exx\_hse\_omega](#exx_hse_omega)
 		- [exx\_separate\_loop](#exx_separate_loop)
 		- [exx\_hybrid\_step](#exx_hybrid_step)
+		- [exx\_mixing\_beta](#exx_mixing_beta)
 		- [exx\_lambda](#exx_lambda)
 		- [exx\_pca\_threshold](#exx_pca_threshold)
 		- [exx\_c\_threshold](#exx_c_threshold)
@@ -1730,6 +1731,12 @@ These variables are relevant when using hybrid functionals
 - **Description**: This variable indicates the maximal electronic iteration number in the evaluation of Fock exchange.
 - **Default**: 100
 
+### exx_mixing_beta
+
+- **Type**: Real
+- **Description**: mixing_beta for outer-loop when exx_separate_loop=1
+- **Default**: 1.0
+
 ### exx_lambda
 
 - **Type**: Real

source/module_esolver/esolver_ks_lcao.cpp

@@ -504,6 +504,7 @@ void ESolver_KS_LCAO::eachiterinit(const int istep, const int iter)
     {
         if (!GlobalC::exx_info.info_global.separate_loop && this->two_level_step)
         {
+			this->mix_DMk_2D.set_mixing_beta(GlobalC::CHR_MIX.get_mixing_beta());
 			if(GlobalC::CHR_MIX.get_mixing_mode() == "pulay")
 				this->mix_DMk_2D.set_coef_pulay(iter, GlobalC::CHR_MIX);
 			const bool flag_restart = (iter==1) ? true : false;

source/module_esolver/esolver_ks_lcao_elec.cpp

@@ -351,7 +351,6 @@ namespace ModuleESolver
 					throw std::invalid_argument(
 						"mixing_mode = " + GlobalC::CHR_MIX.get_mixing_mode() + ", mix_DMk_2D unsupported.\n"
 						+ std::string(__FILE__) + " line " + std::to_string(__LINE__));
-				this->mix_DMk_2D.set_mixing_beta(GlobalC::CHR_MIX.get_mixing_beta());
 			}
 		}
 #endif // __MPI

source/module_hamilt_general/module_xc/exx_info.h

@@ -13,7 +13,7 @@ struct Exx_Info
 		Conv_Coulomb_Pot_K::Ccp_Type ccp_type;
 		double hybrid_alpha = 0.25;
 		double hse_omega = 0.11;
-		double mixing_beta_for_loop1;
+		double mixing_beta_for_loop1 = 1.0;
 
 		bool separate_loop = true;
 		size_t hybrid_step = 1;

source/module_ri/Mix_DMk_2D.cpp

@@ -10,7 +10,7 @@ Mix_DMk_2D &Mix_DMk_2D::set_nks(const int nks, const bool gamma_only_in)
 {
     ModuleBase::TITLE("Mix_DMk_2D", "set_nks");
     this->gamma_only = gamma_only_in;
-    if (gamma_only)
+    if (this->gamma_only)
 		this->mix_DMk_gamma.resize(nks);
 	else
 		this->mix_DMk_k.resize(nks);
@@ -20,7 +20,7 @@ Mix_DMk_2D &Mix_DMk_2D::set_nks(const int nks, const bool gamma_only_in)
 Mix_DMk_2D &Mix_DMk_2D::set_mixing_mode(const Mixing_Mode mixing_mode)
 {
 	ModuleBase::TITLE("Mix_DMk_2D","set_mixing_mode");
-	if(gamma_only)
+	if(this->gamma_only)
 		for(Mix_Data<ModuleBase::matrix> &mix_one : this->mix_DMk_gamma)
 			mix_one.mixing_mode = mixing_mode;
 	else
@@ -32,7 +32,7 @@ Mix_DMk_2D &Mix_DMk_2D::set_mixing_mode(const Mixing_Mode mixing_mode)
 Mix_DMk_2D &Mix_DMk_2D::set_mixing_beta(const double mixing_beta)
 {
 	ModuleBase::TITLE("Mix_DMk_2D","set_mixing_beta");
-	if(gamma_only)
+	if(this->gamma_only)
 		for(Mix_Data<ModuleBase::matrix> &mix_one : this->mix_DMk_gamma)
 			mix_one.mixing_beta = mixing_beta;
 	else

source/module_ri/Mix_DMk_2D.h

@@ -15,65 +15,69 @@
 class Mix_DMk_2D
 {
 public:
-/**
-     * @brief Sets the number of k-points and gamma_only flag.
-     * @param nks Number of k-points.
-     * @param gamma_only_in Flag indicating if only gamma point is mixed.
-     * @return Reference to the current object.
-     */
+	/**
+	 * @brief Sets the number of k-points and gamma_only flag.
+	 * @param nks Number of k-points.
+	 * @param gamma_only_in Flag indicating if only gamma point is mixed.
+	 * @return Reference to the current object.
+	 */
 	Mix_DMk_2D &set_nks(const int nks, const bool gamma_only_in);
-/**
-     * @brief Sets the mixing mode.
-     * @param mixing_mode Mixing mode.
-     * @return Reference to the current object.
-     */
+
+	/**
+	 * @brief Sets the mixing mode.
+	 * @param mixing_mode Mixing mode.
+	 * @return Reference to the current object.
+	 */
 	Mix_DMk_2D &set_mixing_mode(const Mixing_Mode mixing_mode);
-    Mix_DMk_2D& set_mixing_beta(const double mixing_beta);
-    template<typename ChgMix>
-    Mix_DMk_2D& set_coef_pulay(const int iter, const ChgMix& chr_mix);
 
-/**
-     * @brief Mixes the density matrix.
-     * @param dm double Density matrix.
-     * @param flag_restart Flag indicating if it is a restart.
-     */
+	/**
+	 * @brief Sets the mixing beta.
+	 * @param mixing_beta Mixing beta.
+	 * @return Reference to the current object.
+	 */
+	Mix_DMk_2D &set_mixing_beta(const double mixing_beta);
+
+	/**
+	 * @brief Sets the pulay mixing coefficients from class Charge_Mixing.
+	 * @tparam ChgMix Type of the charge mixing coefficient.
+	 * @param iter Iteration step, start from 1.
+	 * @param chr_mix Object of Charge_Mixing.
+	 * @return Reference to the current object.
+	 */
+	template<typename ChgMix>
+	Mix_DMk_2D &set_coef_pulay(const int iter, const ChgMix& chr_mix);
+
+	/**
+	 * @brief Mixes the double density matrix.
+	 * @param dm Double Density matrix.
+	 * @param flag_restart Flag indicating whether restart mixing.
+	 */
 	void mix(const std::vector<ModuleBase::matrix> &dm, const bool flag_restart);
 
-/**
-     * @brief Mixes the complex density matrix.
-     * @param dm Complex density matrix.
-     * @param flag_restart Flag indicating if it is a restart.
-     */
+	/**
+	 * @brief Mixes the complex density matrix.
+	 * @param dm Complex density matrix.
+	 * @param flag_restart Flag indicating whether restart mixing.
+	 */
 	void mix(const std::vector<ModuleBase::ComplexMatrix> &dm, const bool flag_restart);
 
-/**
-     * @brief Returns the gamma density matrix.
-     * @return Vector of pointers to gamma density matrices.
-     */
+	/**
+	 * @brief Returns the double density matrix.
+	 * @return Double density matrices for each k-points.
+	 */
 	std::vector<const ModuleBase::matrix*> get_DMk_gamma_out() const;
-/**
-     * @brief Returns the k-point density matrix.
-     * @return Vector of pointers to k-point density matrices.
-     */
+	/**
+	 * @brief Returns the complex density matrix.
+	 * @return Complex density matrices for each k-points.
+	 */
 	std::vector<const ModuleBase::ComplexMatrix*> get_DMk_k_out() const;
 
 private:
 	std::vector<Mix_Data<ModuleBase::matrix>> mix_DMk_gamma;
-    std::vector<Mix_Data<ModuleBase::ComplexMatrix>> mix_DMk_k;
-    bool gamma_only;
+	std::vector<Mix_Data<ModuleBase::ComplexMatrix>> mix_DMk_k;
+	bool gamma_only;
 };
 
-template<typename ChgMix>
-Mix_DMk_2D& Mix_DMk_2D::set_coef_pulay(const int iter, const ChgMix& chr_mix)
-{
-	ModuleBase::TITLE("Mix_DMk_2D","set_coef_pulay");
-	if(gamma_only)
-		for(Mix_Data<ModuleBase::matrix> &mix_one : this->mix_DMk_gamma)
-			mix_one.set_coef_pulay(iter, chr_mix);
-	else
-		for(Mix_Data<ModuleBase::ComplexMatrix> &mix_one : this->mix_DMk_k)
-			mix_one.set_coef_pulay(iter, chr_mix);
-	return *this;
-}
+#include "Mix_DMk_2D.hpp"
 
 #endif

source/module_ri/Mix_DMk_2D.hpp

@@ -0,0 +1,25 @@
+//=======================
+// AUTHOR : Peize Lin
+// DATE :   2023-05-09
+//=======================
+
+#include "Mix_DMk_2D.h"
+#include "module_base/tool_title.h"
+
+#ifndef MIX_DMK_2D_HPP
+#define MIX_DMK_2D_HPP
+
+template<typename ChgMix>
+Mix_DMk_2D& Mix_DMk_2D::set_coef_pulay(const int iter, const ChgMix& chr_mix)
+{
+	ModuleBase::TITLE("Mix_DMk_2D","set_coef_pulay");
+	if(this->gamma_only)
+		for(Mix_Data<ModuleBase::matrix> &mix_one : this->mix_DMk_gamma)
+			mix_one.set_coef_pulay(iter, chr_mix);
+	else
+		for(Mix_Data<ModuleBase::ComplexMatrix> &mix_one : this->mix_DMk_k)
+			mix_one.set_coef_pulay(iter, chr_mix);
+	return *this;
+}
+
+#endif

source/module_ri/Mix_Data.h

@@ -18,13 +18,24 @@ class Mix_Data
 {
 public:
 	Mixing_Mode mixing_mode = Mixing_Mode::No;
-	double mixing_beta = 0;
+	double mixing_beta = 1.0;
 	const Tdata &get_data_out() const { return this->data_out; }
 
+	/**
+	 * @brief Mixes the input data according to the set mixing mode.
+	 * @param data_in Input data to be mixed.
+	 * @param flag_restart Flag indicating whether restart mixing.
+	 */
 	void mix(const Tdata &data_in, const bool flag_restart);
 
-    template<typename ChgMix>
-    void set_coef_pulay(const int iter, const ChgMix& chr_mix);		// iter start from 1
+	/**
+	 * @brief Sets the pulay mixing coefficients from class Charge_Mixing.
+	 * @tparam ChgMix Type of the charge mixing coefficient.
+	 * @param iter Iteration step, start from 1.
+	 * @param chr_mix Object of Charge_Mixing.
+	 */
+    template<typename ChgMix>
+    void set_coef_pulay(const int iter, const ChgMix& chr_mix);
 
 private:
 	Tdata data_out;

source/module_ri/Mix_Data.hpp

@@ -10,11 +10,6 @@
 #include "module_base/tool_title.h"
 #include "module_elecstate/module_charge/charge_mixing.h"
 
-/**
- * @brief Mixes the input data according to the set mixing mode.
- * @param data_in Input data to be mixed.
- * @param flag_restart Flag indicating if it is a restart.
- */
 template<typename Tdata>
 void Mix_Data<Tdata>::mix(const Tdata &data_in, const bool flag_restart)
 {
@@ -65,12 +60,6 @@ void Mix_Data<Tdata>::pulay_mixing(const Tdata &data_in, const bool flag_restart
 	}
 }
 
-/**
- * @brief Sets the Pulay mixing coefficients.
- * @tparam ChgMix Type of the charge mixing coefficient.
- * @param iter Iteration number.
- * @param chr_mix Charge mixing coefficient.
- */
 template<typename Tdata>
 template<typename ChgMix>
 void Mix_Data<Tdata>::set_coef_pulay(const int iter, const ChgMix& chr_mix)