update updateSk

Author: mohanchen

source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp

@@ -500,7 +500,6 @@ Operator<TK>*& HamiltLCAO<TK, TR>::getOperator()
 template <typename TK, typename TR>
 void HamiltLCAO<TK, TR>::updateSk(
 		const int ik, 
-		const ModuleBase::Vector3<double>& kvec_d,
 		const int hk_type)
 {
     ModuleBase::TITLE("HamiltLCAO", "updateSk");
@@ -511,12 +510,12 @@ void HamiltLCAO<TK, TR>::updateSk(
     if (hk_type == 1) // collumn-major matrix for SK
     {
         const int nrow = this->hsk->get_pv()->get_row_size();
-		hamilt::folding_HR(*this->sR, this->getSk(), kvec_d, nrow, 1);
+		hamilt::folding_HR(*this->sR, this->getSk(), this->kv->kvec_d[ik], nrow, 1);
 	}
 	else if (hk_type == 0) // row-major matrix for SK
 	{
         const int ncol = this->hsk->get_pv()->get_col_size();
-        hamilt::folding_HR(*this->sR, this->getSk(), kvec_d, ncol, 0);
+        hamilt::folding_HR(*this->sR, this->getSk(), this->kv->kvec_d[ik], ncol, 0);
     }
 	else
 	{

source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h

@@ -139,9 +139,7 @@ class HamiltLCAO : public Hamilt<TK>
      * @param hk_type 0: SK is row-major, 1: SK is collumn-major
      * @return void
      */
-	void updateSk(const int ik, 
-			const ModuleBase::Vector3<double>& kvec_d,
-			const int hk_type = 0);
+	void updateSk(const int ik, const int hk_type = 0);
 
     // core function: return H(k) and S(k) matrixs for direct solving eigenvalues.
     // not used in PW base

source/module_hamilt_lcao/module_dftu/dftu.h

@@ -191,7 +191,6 @@ class DFTU
      * use HContainer as input and output in mat_k
     */
 	void folding_matrix_k_new(const int ik, 
-			const ModuleBase::Vector3<double>& kvec_d,
 			hamilt::Hamilt<std::complex<double>>* p_ham);
 
     //=============================================================

source/module_hamilt_lcao/module_dftu/dftu_folding.cpp

@@ -236,15 +236,19 @@ void DFTU::folding_matrix_k(const UnitCell& ucell,
                         // the index of orbitals in this processor
                         const int iw1_all = start1 + ii;
                         const int mu = pv.global2local_row(iw1_all);
-                        if (mu < 0) { continue;
-}
+						if (mu < 0) 
+						{
+							continue;
+						}
 
                         for (int jj = 0; jj < atom2->nw * PARAM.globalv.npol; jj++)
                         {
                             int iw2_all = start2 + jj;
                             const int nu = pv.global2local_col(iw2_all);
-                            if (nu < 0) { continue;
-}
+							if (nu < 0) 
+							{ 
+								continue;
+							}
 
                             int iic;
                             if (ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(PARAM.inp.ks_solver))
@@ -279,7 +283,6 @@ void DFTU::folding_matrix_k(const UnitCell& ucell,
 }
 
 void DFTU::folding_matrix_k_new(const int ik,
-    const ModuleBase::Vector3<double>& kvec_d,
     hamilt::Hamilt<std::complex<double>>* p_ham)
 {
     ModuleBase::TITLE("DFTU", "folding_matrix_k_new");
@@ -295,19 +298,19 @@ void DFTU::folding_matrix_k_new(const int ik,
     if(PARAM.globalv.gamma_only_local)
     {
         dynamic_cast<hamilt::HamiltLCAO<double, double>*>(p_ham)
-                    ->updateSk(ik, kvec_d, hk_type);
+                    ->updateSk(ik, hk_type);
     }
     else
     {
         if(PARAM.inp.nspin != 4)
         {
             dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, double>*>(p_ham)
-                        ->updateSk(ik, kvec_d, hk_type);
+                        ->updateSk(ik, hk_type);
         }
         else
         {
             dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>*>(p_ham)
-                        ->updateSk(ik, kvec_d, hk_type);
+                        ->updateSk(ik, hk_type);
         }
     }
 }

source/module_hamilt_lcao/module_dftu/dftu_occup.cpp

@@ -175,7 +175,7 @@ void DFTU::cal_occup_m_k(const int iter,
     for (int ik = 0; ik < kv.get_nks(); ik++)
     {
         // srho(mu,nu) = \sum_{iw} S(mu,iw)*dm_k(iw,nu)
-        this->folding_matrix_k_new(ik, kv.kvec_d[ik], p_ham);
+        this->folding_matrix_k_new(ik, p_ham);
 
         std::complex<double>* s_k_pointer = nullptr;
 

source/module_io/write_dos_lcao.cpp

@@ -455,15 +455,15 @@ void ModuleIO::write_dos_lcao(const UnitCell& ucell,
                     if (PARAM.inp.nspin == 4)
                     {
                         dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>*>(p_ham)
-                              ->updateSk(ik, kv.kvec_d[ik], hk_type);
+                              ->updateSk(ik, hk_type);
 
                         sk = dynamic_cast<const hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>*>(p_ham)
                               ->getSk();
                     }
                     else
                     {
                         dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, double>*>(p_ham)
-                             ->updateSk(ik, kv.kvec_d[ik], hk_type);
+                             ->updateSk(ik, hk_type);
 
                         sk = dynamic_cast<const hamilt::HamiltLCAO<std::complex<double>, double>*>(p_ham)
                              ->getSk();