Refactor: Remove LCAO_Matrix.cpp (#4602)

WHUweiqingzhou · web-flow · commit 89a629e669ef · 2024-07-08T21:19:40.000+08:00
* add set_mat2d into LCAO_domain.h

* delete set_mat2d &amp; set_HSgamma from LM

* replace lm.set_HSgamma by LCAO_domain::set_mat2d

* remove LCAO_matrix.cpp

* avoid redefinition of LM in test

* avoid redefinition of LM in test
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -525,13 +525,13 @@ OBJS_LCAO=DM_gamma.o\
       spar_hsr.o\
       spar_st.o\
       spar_u.o\
-      LCAO_matrix.o\
       LCAO_set_fs.o\
       LCAO_set_st.o\
       LCAO_nl_mu.o\
       LCAO_nnr.o\
       LCAO_set_zero.o\
       LCAO_allocate.o\
+      LCAO_set_mat2d.o\
       center2_orb.o\
       center2_orb-orb11.o\
       center2_orb-orb21.o\
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/CMakeLists.txt b/source/module_hamilt_lcao/hamilt_lcaodft/CMakeLists.txt
@@ -32,13 +32,13 @@ if(ENABLE_LCAO)
         spar_hsr.cpp
         spar_st.cpp
         spar_u.cpp
-        LCAO_matrix.cpp
         LCAO_nnr.cpp
 		LCAO_set_fs.cpp
 		LCAO_set_st.cpp
 		LCAO_nl_mu.cpp	
         LCAO_set_zero.cpp
         LCAO_allocate.cpp
+        LCAO_set_mat2d.cpp
 		record_adj.cpp
         center2_orb.cpp
         center2_orb-orb11.cpp
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h
@@ -165,6 +165,13 @@ void zeros_HSR(const char& mtype, LCAO_HS_Arrays& HS_arrays);
 
 void divide_HS_in_frag(LCAO_Matrix& lm, const bool isGamma, Parallel_Orbitals& pv, const int& nks);
 
+template <typename T>
+void set_mat2d(const int& global_ir,
+                const int& global_ic,
+                const T& v,
+                const Parallel_Orbitals& pv,
+                T* mat);
+
 } // namespace LCAO_domain
 
 #endif
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.cpp
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.h b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.h
@@ -16,8 +16,8 @@
 
 class LCAO_Matrix {
   public:
-    LCAO_Matrix();
-    ~LCAO_Matrix();
+   LCAO_Matrix(){};
+  ~LCAO_Matrix(){};
 
     Parallel_Orbitals* ParaV;
 
@@ -40,20 +40,6 @@ class LCAO_Matrix {
     // Records the R direct coordinates of HR and SR output, This variable will
     // be filled with data when HR and SR files are output.
     std::set<Abfs::Vector3_Order<int>> output_R_coor;
-
-    template <typename T>
-    static void set_mat2d(const int& global_ir,
-                          const int& global_ic,
-                          const T& v,
-                          const Parallel_Orbitals& pv,
-                          T* mat);
-
-    void set_HSgamma(const int& iw1_all,
-                     const int& iw2_all,
-                     const double& v,
-                     double* HSloc);
 };
 
-#include "LCAO_matrix.hpp"
-
 #endif
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_nl_mu.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_nl_mu.cpp
@@ -344,9 +344,10 @@ void build_Nonlocal_mu_new(LCAO_Matrix& lm,
                                                 // mohan add 2010-12-20
                                                 if (nlm_tmp != 0.0)
                                                 {
-                                                    lm.set_HSgamma(iw1_all,
+                                                    LCAO_domain::set_mat2d(iw1_all,
                                                                    iw2_all,
                                                                    nlm_tmp,
+                                                                   *lm.ParaV,
                                                                    NLloc); // N stands for nonlocal.
                                                 }
                                             }
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_mat2d.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_mat2d.cpp
@@ -1,44 +1,58 @@
-#ifndef LCAO_MATRIX_HPP
-#define LCAO_MATRIX_HPP
-
-#include "LCAO_matrix.h"
-
-//------------------------------------------------------
-// DESCRIPTION:
-// set 'dtype' matrix element (iw1_all, iw2_all) with 
-// an input value 'v'
-//------------------------------------------------------
-template<typename T>
-void LCAO_Matrix::set_mat2d(
-    const int& global_ir, // index i for atomic orbital (row)
-    const int& global_ic, // index j for atomic orbital (column)
-    const T& v, // value for matrix element (i,j) 
-    const Parallel_Orbitals& pv,
-    T* HSloc)  //input pointer for store the matrix
-{
-    // use iw1_all and iw2_all to set Hloc
-    // becareful! The ir and ic may be < 0 !!!
-    const int ir = pv.global2local_row(global_ir);
-    const int ic = pv.global2local_col(global_ic);
-
-    const long index =
-        ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER()
-        ? ic * static_cast<long>(pv.nrow) + ir
-        : ir * static_cast<long>(pv.ncol) + ic;
-
-    if (index >= pv.nloc)
-    {
-        std::cout << " iw1_all = " << global_ir << std::endl;
-        std::cout << " iw2_all = " << global_ic << std::endl;
-        std::cout << " ir = " << ir << std::endl;
-        std::cout << " ic = " << ic << std::endl;
-        std::cout << " index = " << index << std::endl;
-        std::cout << " ParaV->nloc = " << pv.nloc << std::endl;
-        ModuleBase::WARNING_QUIT("LCAO_Matrix", "set_mat2d");
-    }	 
-
-    //using input pointer HSloc
-    HSloc[index] += v;
-}
-
-#endif
+#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h"
+
+namespace LCAO_domain
+{
+
+//------------------------------------------------------
+// DESCRIPTION:
+// set 'dtype' matrix element (iw1_all, iw2_all) with 
+// an input value 'v'
+//------------------------------------------------------
+template<typename T>
+void set_mat2d(
+    const int& global_ir, // index i for atomic orbital (row)
+    const int& global_ic, // index j for atomic orbital (column)
+    const T& v, // value for matrix element (i,j) 
+    const Parallel_Orbitals& pv,
+    T* HSloc)  //input pointer for store the matrix
+{
+    // use iw1_all and iw2_all to set Hloc
+    // becareful! The ir and ic may be < 0 !!!
+    const int ir = pv.global2local_row(global_ir);
+    const int ic = pv.global2local_col(global_ic);
+
+    const long index =
+        ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER()
+        ? ic * static_cast<long>(pv.nrow) + ir
+        : ir * static_cast<long>(pv.ncol) + ic;
+
+    if (index >= pv.nloc)
+    {
+        std::cout << " iw1_all = " << global_ir << std::endl;
+        std::cout << " iw2_all = " << global_ic << std::endl;
+        std::cout << " ir = " << ir << std::endl;
+        std::cout << " ic = " << ic << std::endl;
+        std::cout << " index = " << index << std::endl;
+        std::cout << " ParaV->nloc = " << pv.nloc << std::endl;
+        ModuleBase::WARNING_QUIT("LCAO_Matrix", "set_mat2d");
+    }	 
+
+    //using input pointer HSloc
+    HSloc[index] += v;
+}
+
+template void set_mat2d<double>(
+    const int& global_ir,
+    const int& global_ic,
+    const double& v,
+    const Parallel_Orbitals& pv,
+    double* HSloc);
+
+template void set_mat2d<std::complex<double>>(
+    const int& global_ir,
+    const int& global_ic,
+    const std::complex<double>& v,
+    const Parallel_Orbitals& pv,
+    std::complex<double>* HSloc);
+
+} // namespace LCAO_domain
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_st.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_st.cpp
@@ -272,7 +272,7 @@ void single_overlap(LCAO_Matrix& lm,
         // according to global2local_row and global2local_col
         // the last paramete: 1 for Sloc, 2 for Hloc
         // and 3 for Hloc_fixed.
-        lm.set_HSgamma(iw1_all, iw2_all, olm[0], HSloc);
+        LCAO_domain::set_mat2d(iw1_all, iw2_all, olm[0], *lm.ParaV, HSloc);
     }
     else // condition 7, multiple k-points algorithm
     {
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_sc_lambda_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_sc_lambda_lcao.cpp
@@ -55,14 +55,6 @@ void hamilt::OperatorLCAO<double, double>::contributeHk(const int ik_in)
  *   -
  */
 
-LCAO_Matrix::LCAO_Matrix()
-{
-}
-
-LCAO_Matrix::~LCAO_Matrix()
-{
-}
-
 class ScLambdaLCAOTest : public ::testing::Test
 {
   protected:
diff --git a/source/module_ri/RI_2D_Comm.hpp b/source/module_ri/RI_2D_Comm.hpp
@@ -11,6 +11,7 @@
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_base/tool_title.h"
 #include "module_base/timer.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h"
 
 #include <RI/global/Global_Func-2.h>
 
@@ -145,7 +146,7 @@ void RI_2D_Comm::add_Hexx(
                         if (pv.global2local_col(iwt1) < 0) {
                             continue;
                         }
-                        LCAO_Matrix::set_mat2d(iwt0, iwt1, RI::Global_Func::convert<TK>(H(iw0_b, iw1_b)) * RI::Global_Func::convert<TK>(frac), pv, hk);
+                        LCAO_domain::set_mat2d(iwt0, iwt1, RI::Global_Func::convert<TK>(H(iw0_b, iw1_b)) * RI::Global_Func::convert<TK>(frac), pv, hk);
 					}
 				}
 			}
@@ -227,7 +228,7 @@ void RI_2D_Comm::add_HexxR(
 {
     ModuleBase::TITLE("RI_2D_Comm", "add_HexxR");
     ModuleBase::timer::tick("RI_2D_Comm", "add_HexxR");
-    for (const auto& Hs_tmpA : Hs[GlobalV::NSPIN == 2 ? current_spin : 0])
+    for (const auto& Hs_tmpA : Hs[GlobalV::NSPIN == 2 ? current_spin : 0])
     {
         const TA& iat0 = Hs_tmpA.first;
         for (const auto& Hs_tmpB : Hs_tmpA.second)

Original file line number	Diff line number	Diff line change
`@@ -344,9 +344,10 @@ void build_Nonlocal_mu_new(LCAO_Matrix& lm,`
`344`	`344`	`// mohan add 2010-12-20`
`345`	`345`	`if (nlm_tmp != 0.0)`
`346`	`346`	`{`
`347`		`- lm.set_HSgamma(iw1_all,`
	`347`	`+ LCAO_domain::set_mat2d(iw1_all,`
`348`	`348`	`iw2_all,`
`349`	`349`	`nlm_tmp,`
	`350`	`+ *lm.ParaV,`
`350`	`351`	`NLloc); // N stands for nonlocal.`
`351`	`352`	`}`
`352`	`353`	`}`
Original file line number	Diff line number	Diff line change
`@@ -272,7 +272,7 @@ void single_overlap(LCAO_Matrix& lm,`
`272`	`272`	`// according to global2local_row and global2local_col`
`273`	`273`	`// the last paramete: 1 for Sloc, 2 for Hloc`
`274`	`274`	`// and 3 for Hloc_fixed.`
`275`		`- lm.set_HSgamma(iw1_all, iw2_all, olm[0], HSloc);`
	`275`	`+ LCAO_domain::set_mat2d(iw1_all, iw2_all, olm[0], *lm.ParaV, HSloc);`
`276`	`276`	`}`
`277`	`277`	`else // condition 7, multiple k-points algorithm`
`278`	`278`	`{`
Original file line number	Diff line number	Diff line change
`@@ -11,6 +11,7 @@`
`11`	`11`	`#include "module_hamilt_pw/hamilt_pwdft/global.h"`
`12`	`12`	`#include "module_base/tool_title.h"`
`13`	`13`	`#include "module_base/timer.h"`
	`14`	`+#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h"`
`14`	`15`
`15`	`16`	`#include <RI/global/Global_Func-2.h>`
`16`	`17`
`@@ -145,7 +146,7 @@ void RI_2D_Comm::add_Hexx(`
`145`	`146`	`if (pv.global2local_col(iwt1) < 0) {`
`146`	`147`	`continue;`
`147`	`148`	`}`
`148`		`- LCAO_Matrix::set_mat2d(iwt0, iwt1, RI::Global_Func::convert<TK>(H(iw0_b, iw1_b)) * RI::Global_Func::convert<TK>(frac), pv, hk);`
	`149`	`+ LCAO_domain::set_mat2d(iwt0, iwt1, RI::Global_Func::convert<TK>(H(iw0_b, iw1_b)) * RI::Global_Func::convert<TK>(frac), pv, hk);`
`149`	`150`	`}`
`150`	`151`	`}`
`151`	`152`	`}`
`@@ -227,7 +228,7 @@ void RI_2D_Comm::add_HexxR(`
`227`	`228`	`{`
`228`	`229`	`ModuleBase::TITLE("RI_2D_Comm", "add_HexxR");`
`229`	`230`	`ModuleBase::timer::tick("RI_2D_Comm", "add_HexxR");`
`230`		`- for (const auto& Hs_tmpA : Hs[GlobalV::NSPIN == 2 ? current_spin : 0])`
	`231`	`+ for (const auto& Hs_tmpA : Hs[GlobalV::NSPIN == 2 ? current_spin : 0])`
`231`	`232`	`{`
`232`	`233`	`const TA& iat0 = Hs_tmpA.first;`
`233`	`234`	`for (const auto& Hs_tmpB : Hs_tmpA.second)`