Perf: optimize cal_DMR and folding_HR (#6068)

* modify variable name

* modify variable name

* change pointer to ptr

* modify variable name

* modify some variable names

* move functions from .cpp to .h

* optimize cal_DMR

* add schedule(dynamic)

* optimize func_folding

Author: dzzz2001

source/module_basis/module_ao/parallel_orbitals.cpp

@@ -91,16 +91,6 @@ void Parallel_Orbitals::set_atomic_trace(const int* iat2iwt, const int &nat, con
     this->atom_begin_col[nat] = this->ncol;
 }
 
-// Get the number of columns of the parallel orbital matrix
-int Parallel_Orbitals::get_col_size()const
-{
-    return this->ncol;
-}
-// Get the number of rows of the parallel orbital matrix
-int Parallel_Orbitals::get_row_size()const
-{
-    return this->nrow;
-}
 // Get the number of columns of the orbital matrix of the iat-th atom
 int Parallel_Orbitals::get_col_size(int iat) const
 {

source/module_basis/module_ao/parallel_orbitals.h

@@ -73,8 +73,8 @@ class Parallel_Orbitals : public Parallel_2D
      * get_col_size(iat) : number of columns of Hamiltonian matrix in atom iat
      * get_row_size(iat) : number of rows of Hamiltonian matrix in atom iat
     */
-    int get_col_size()const;
-    int get_row_size()const;
+    int get_col_size()const { return this->ncol; };
+    int get_row_size()const { return this->nrow; };
     int get_col_size(int iat) const;
     int get_row_size(int iat) const;