[pre-commit.ci lite] apply automatic fixes

dyzheng · Jun 28, 2024 · 1211fc3 · 1211fc3
1 parent 3ba447a
commit 1211fc3
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Showing 51 changed files with 2,023 additions and 1,789 deletions.
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -390,7 +390,7 @@ void ESolver_KS_LCAO<TK, TR>::cal_stress(ModuleBase::matrix& stress)
 //! mohan add 2024-05-11
 //------------------------------------------------------------------------------
 template <typename TK, typename TR>
-void ESolver_KS_LCAO<TK, TR>::after_all_runners(void)
+void ESolver_KS_LCAO<TK, TR>::after_all_runners()
 {
     ModuleBase::TITLE("ESolver_KS_LCAO", "after_all_runners");
     ModuleBase::timer::tick("ESolver_KS_LCAO", "after_all_runners");

diff --git a/source/module_esolver/esolver_ks_lcao_tmpfunc.cpp b/source/module_esolver/esolver_ks_lcao_tmpfunc.cpp
@@ -8,104 +8,70 @@
 namespace ModuleESolver
 {
 
-    using namespace std;
+using namespace std;
 
-    //! dftu occupation matrix for gamma only using dm(double)
-    template <>
-    void ESolver_KS_LCAO<double, double>::dftu_cal_occup_m(
-         const int& iter, 
-         const vector<vector<double>>& dm)const
-    {
-		GlobalC::dftu.cal_occup_m_gamma(
-				iter, 
-				dm, 
-				this->p_chgmix->get_mixing_beta(),
-                this->p_hamilt);
-    }
+//! dftu occupation matrix for gamma only using dm(double)
+template <>
+void ESolver_KS_LCAO<double, double>::dftu_cal_occup_m(const int& iter, const vector<vector<double>>& dm) const
+{
+    GlobalC::dftu.cal_occup_m_gamma(iter, dm, this->p_chgmix->get_mixing_beta(), this->p_hamilt);
+}
 
-    //! dftu occupation matrix for multiple k-points using dm(complex)
-    template <>
-    void ESolver_KS_LCAO<complex<double>, double>::dftu_cal_occup_m(
-       const int& iter, 
-       const vector<vector<complex<double>>>& dm)const
-    {
-        GlobalC::dftu.cal_occup_m_k(
-                 iter, 
-                 dm, 
-                 this->kv, 
-                 this->p_chgmix->get_mixing_beta(), 
-                 this->p_hamilt);
-    }
+//! dftu occupation matrix for multiple k-points using dm(complex)
+template <>
+void ESolver_KS_LCAO<complex<double>, double>::dftu_cal_occup_m(const int& iter,
+                                                                const vector<vector<complex<double>>>& dm) const
+{
+    GlobalC::dftu.cal_occup_m_k(iter, dm, this->kv, this->p_chgmix->get_mixing_beta(), this->p_hamilt);
+}
 
-    //! dftu occupation matrix
-    template <>
-    void ESolver_KS_LCAO<complex<double>, complex<double>>::dftu_cal_occup_m(
-       const int& iter, 
-       const vector<vector<complex<double>>>& dm)const
-    {
-        GlobalC::dftu.cal_occup_m_k(
-                 iter, 
-                 dm, 
-                 this->kv, 
-                 this->p_chgmix->get_mixing_beta(), 
-                 this->p_hamilt);
-    }
+//! dftu occupation matrix
+template <>
+void ESolver_KS_LCAO<complex<double>, complex<double>>::dftu_cal_occup_m(
+    const int& iter,
+    const vector<vector<complex<double>>>& dm) const
+{
+    GlobalC::dftu.cal_occup_m_k(iter, dm, this->kv, this->p_chgmix->get_mixing_beta(), this->p_hamilt);
+}
 
 #ifdef __DEEPKS
-    template<>
-    void ESolver_KS_LCAO<double, double>::dpks_cal_e_delta_band(
-       const vector<vector<double>>& dm)const
-    {
-        GlobalC::ld.cal_e_delta_band(dm);
-    }
-
-
-    template<>
-    void ESolver_KS_LCAO<complex<double>, double>::dpks_cal_e_delta_band(
-        const vector<vector<complex<double>>>& dm)const
-    {
-        GlobalC::ld.cal_e_delta_band_k(dm, this->kv.get_nks());
-    }
-
-
-    template<>
-    void ESolver_KS_LCAO<complex<double>, complex<double>>::dpks_cal_e_delta_band(
-        const vector<vector<complex<double>>>& dm)const
-    {
-        GlobalC::ld.cal_e_delta_band_k(dm, this->kv.get_nks());
-    }
-
+template <>
+void ESolver_KS_LCAO<double, double>::dpks_cal_e_delta_band(const vector<vector<double>>& dm) const
+{
+    GlobalC::ld.cal_e_delta_band(dm);
+}
 
-    template<>
-    void ESolver_KS_LCAO<double, double>::dpks_cal_projected_DM(
-        const elecstate::DensityMatrix<double, double>* dm)const
-    {
-        GlobalC::ld.cal_projected_DM(dm,
-            GlobalC::ucell,
-            GlobalC::ORB,
-            GlobalC::GridD);
-    }
+template <>
+void ESolver_KS_LCAO<complex<double>, double>::dpks_cal_e_delta_band(const vector<vector<complex<double>>>& dm) const
+{
+    GlobalC::ld.cal_e_delta_band_k(dm, this->kv.get_nks());
+}
 
+template <>
+void ESolver_KS_LCAO<complex<double>, complex<double>>::dpks_cal_e_delta_band(
+    const vector<vector<complex<double>>>& dm) const
+{
+    GlobalC::ld.cal_e_delta_band_k(dm, this->kv.get_nks());
+}
 
-    template<>
-    void ESolver_KS_LCAO<complex<double>, double>::dpks_cal_projected_DM(
-          const elecstate::DensityMatrix<complex<double>, double>* dm)const
-    {
-        GlobalC::ld.cal_projected_DM_k(dm,
-            GlobalC::ucell,
-            GlobalC::ORB,
-            GlobalC::GridD);
-    }
+template <>
+void ESolver_KS_LCAO<double, double>::dpks_cal_projected_DM(const elecstate::DensityMatrix<double, double>* dm) const
+{
+    GlobalC::ld.cal_projected_DM(dm, GlobalC::ucell, GlobalC::ORB, GlobalC::GridD);
+}
 
+template <>
+void ESolver_KS_LCAO<complex<double>, double>::dpks_cal_projected_DM(
+    const elecstate::DensityMatrix<complex<double>, double>* dm) const
+{
+    GlobalC::ld.cal_projected_DM_k(dm, GlobalC::ucell, GlobalC::ORB, GlobalC::GridD);
+}
 
-    template<>
-    void ESolver_KS_LCAO<complex<double>, complex<double>>::dpks_cal_projected_DM(
-          const elecstate::DensityMatrix<complex<double>, double>* dm)const
-    {
-        GlobalC::ld.cal_projected_DM_k(dm,
-            GlobalC::ucell,
-            GlobalC::ORB,
-            GlobalC::GridD);
-    }
-#endif
+template <>
+void ESolver_KS_LCAO<complex<double>, complex<double>>::dpks_cal_projected_DM(
+    const elecstate::DensityMatrix<complex<double>, double>* dm) const
+{
+    GlobalC::ld.cal_projected_DM_k(dm, GlobalC::ucell, GlobalC::ORB, GlobalC::GridD);
 }
+#endif
+} // namespace ModuleESolver
diff --git a/source/module_hamilt_general/matrixblock.h b/source/module_hamilt_general/matrixblock.h
@@ -5,7 +5,8 @@
 namespace hamilt
 {
 
-template <typename T> struct MatrixBlock
+template <typename T>
+struct MatrixBlock
 {
     /* this is a simple template block of a matrix
        would change to Eigen in the future */

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp
@@ -143,8 +143,7 @@ void Force_LCAO<std::complex<double>>::allocate(const Parallel_Orbitals& pv,
     {
         cal_deri = false;
 
-        ModuleBase::WARNING_QUIT("cal_syns",
-                                 "This function has been broken and will be fixed later.");
+        ModuleBase::WARNING_QUIT("cal_syns", "This function has been broken and will be fixed later.");
 
         LCAO_domain::build_ST_new(lm,
                                   fsr,
@@ -161,7 +160,7 @@ void Force_LCAO<std::complex<double>>::allocate(const Parallel_Orbitals& pv,
 
         for (int ik = 0; ik < nks; ik++)
         {
-            
+
             bool bit = false; // LiuXh, 2017-03-21
             /*ModuleIO::save_mat(0,
                                lm.Hloc2.data(),

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.h b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.h
@@ -34,7 +34,6 @@ class LCAO_Matrix
 #endif
 
   public:
-
     // LiuXh add 2019-07-15
     double**** Hloc_fixedR_tr;
     double**** SlocR_tr;
-Original file line number
+Diff line change
@@ Expand Up / @@ -34,7 +34,6 @@ class LCAO_Matrix @@
     #endif
       public:
         // LiuXh add 2019-07-15
         double**** Hloc_fixedR_tr;
         double**** SlocR_tr;
@@ Expand Down @@