Refactor: remove dHRx_soc_sparse, dHRy_soc_sparse, `dHRz_soc_spar…

…se` from LCAO_Matrix class. (deepmodeling#4486)

* delete unused folding_vl_k()

* delete unused set_HSK()

* move dHRx_soc_sparse/dHRy_soc_sparse/dHRz_soc_sparse outside LCAO_Matrix.h

* modify destroy_dH_R_sparse

* add LCAO_HS_Arrays into distribute_pvdpR_soc_sparseMatrix and cal_dvlocal_R_sparseMatrix

* add LCAO_HS_Arrays into cal_dH

* add LCAO_HS_Arrays into output_dHR

* [pre-commit.ci lite] apply automatic fixes

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>

source/module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp

@@ -1,13 +1,14 @@
 #ifndef LCAO_HS_ARRAYS_H
 #define LCAO_HS_ARRAYS_H
 
-#include <vector>
+#include "module_base/abfs-vector3_order.h"
+
 #include <complex>
+#include <vector>
 
 class LCAO_HS_Arrays
 {
-    public:
-
+  public:
     LCAO_HS_Arrays(){};
     ~LCAO_HS_Arrays(){};
 
@@ -21,6 +22,10 @@ class LCAO_HS_Arrays
     // SlocR -> Sloc2,
     //------------------------------
     std::vector<double> Hloc_fixedR;
+
+    std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, std::complex<double>>>> dHRx_soc_sparse;
+    std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, std::complex<double>>>> dHRy_soc_sparse;
+    std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, std::complex<double>>>> dHRz_soc_sparse;
 };
 
 #endif

source/module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.cpp

@@ -120,31 +120,6 @@ void LCAO_Matrix::set_HSgamma(const int& iw1_all, const int& iw2_all, const doub
     return;
 }
 
-void LCAO_Matrix::set_HSk(const int& iw1_all,
-                          const int& iw2_all,
-                          const std::complex<double>& v,
-                          const char& dtype,
-                          const int spin)
-{
-    if (dtype == 'S') // overlap Hamiltonian.
-    {
-        LCAO_Matrix::set_mat2d<std::complex<double>>(iw1_all, iw2_all, v, *this->ParaV, this->Sloc2.data());
-    }
-    else if (dtype == 'T' || dtype == 'N') // kinetic and nonlocal Hamiltonian.
-    {
-        LCAO_Matrix::set_mat2d<std::complex<double>>(iw1_all, iw2_all, v, *this->ParaV, this->Hloc_fixed2.data());
-    }
-    else if (dtype == 'L') // Local potential Hamiltonian.
-    {
-        LCAO_Matrix::set_mat2d<std::complex<double>>(iw1_all, iw2_all, v, *this->ParaV, this->Hloc2.data());
-    }
-    else
-    {
-        ModuleBase::WARNING_QUIT("LCAO_Matrix", "set_HSk");
-    }
-    return;
-}
-
 void LCAO_Matrix::zeros_HSgamma(const char& mtype)
 {
     auto zeros_HSgamma_ker = [&](int num_threads, int thread_id) {
@@ -398,7 +373,7 @@ void LCAO_Matrix::destroy_T_R_sparse()
     return;
 }
 
-void LCAO_Matrix::destroy_dH_R_sparse()
+void LCAO_Matrix::destroy_dH_R_sparse(LCAO_HS_Arrays& HS_Arrays)
 {
     ModuleBase::TITLE("LCAO_Matrix", "destroy_dH_R_sparse");
 
@@ -427,9 +402,9 @@ void LCAO_Matrix::destroy_dH_R_sparse()
         std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, std::complex<double>>>>
             empty_dHRz_soc_sparse;
 
-        dHRx_soc_sparse.swap(empty_dHRx_soc_sparse);
-        dHRy_soc_sparse.swap(empty_dHRy_soc_sparse);
-        dHRz_soc_sparse.swap(empty_dHRz_soc_sparse);
+        HS_Arrays.dHRx_soc_sparse.swap(empty_dHRx_soc_sparse);
+        HS_Arrays.dHRy_soc_sparse.swap(empty_dHRy_soc_sparse);
+        HS_Arrays.dHRz_soc_sparse.swap(empty_dHRz_soc_sparse);
     }
 
     return;

source/module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.h

@@ -6,6 +6,7 @@
 #include "module_base/global_variable.h"
 #include "module_base/vector3.h"
 #include "module_basis/module_ao/parallel_orbitals.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp"
 
 // add by jingan for map<> in 2021-12-2, will be deleted in the future
 #include "module_base/abfs-vector3_order.h"
@@ -90,10 +91,6 @@ class LCAO_Matrix
     std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, std::complex<double>>>> SR_soc_sparse;
     std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, std::complex<double>>>> TR_soc_sparse;
 
-    std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, std::complex<double>>>> dHRx_soc_sparse;
-    std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, std::complex<double>>>> dHRy_soc_sparse;
-    std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, std::complex<double>>>> dHRz_soc_sparse;
-
     // Record all R direct coordinate information, even if HR or SR is a zero matrix
     std::set<Abfs::Vector3_Order<int>> all_R_coor;
 
@@ -106,12 +103,6 @@ class LCAO_Matrix
 
     void set_HSgamma(const int& iw1_all, const int& iw2_all, const double& v, double* HSloc);
 
-    void set_HSk(const int& iw1_all,
-                 const int& iw2_all,
-                 const std::complex<double>& v,
-                 const char& dtype,
-                 const int spin = 0);
-
     void set_HR_tr(const int& Rx,
                    const int& Ry,
                    const int& Rz,
@@ -141,7 +132,7 @@ class LCAO_Matrix
 
     void destroy_T_R_sparse(void);
 
-    void destroy_dH_R_sparse(void);
+    void destroy_dH_R_sparse(LCAO_HS_Arrays& HS_Arrays);
 };
 
 #include "LCAO_matrix.hpp"

source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp

@@ -3,6 +3,7 @@
 #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h"
 
 void sparse_format::cal_dH(LCAO_Matrix& lm,
+                           LCAO_HS_Arrays& HS_Arrays,
                            Grid_Driver& grid,
                            const TwoCenterBundle& two_center_bundle,
                            const int& current_spin,
@@ -72,7 +73,8 @@ void sparse_format::cal_dH(LCAO_Matrix& lm,
     delete[] fsr_dh.DHloc_fixedR_y;
     delete[] fsr_dh.DHloc_fixedR_z;
 
-    gint_k.cal_dvlocal_R_sparseMatrix(current_spin, sparse_thr, &lm, lm.ParaV, GlobalC::ucell, GlobalC::GridD);
+    gint_k
+        .cal_dvlocal_R_sparseMatrix(current_spin, sparse_thr, &lm, HS_Arrays, lm.ParaV, GlobalC::ucell, GlobalC::GridD);
 
     return;
 }

source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.h

@@ -1,15 +1,17 @@
-#ifndef SPARSE_FORMAT_DH_H
-#define SPARSE_FORMAT_DH_H
+#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_HAMILT_LCAODFT_SPAR_DH_H
+#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_HAMILT_LCAODFT_SPAR_DH_H
 
 #include "module_cell/module_neighbor/sltk_atom_arrange.h"
 #include "module_cell/module_neighbor/sltk_grid_driver.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp"
 #include "module_hamilt_lcao/hamilt_lcaodft/force_stress_arrays.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 
 namespace sparse_format
 {
 void cal_dH(LCAO_Matrix& lm,
+            LCAO_HS_Arrays& HS_Arrays,
             Grid_Driver& grid,
             const TwoCenterBundle& two_center_bundle,
             const int& current_spin,

source/module_hamilt_lcao/module_gint/gint_k.h

@@ -5,6 +5,7 @@
 #include "grid_technique.h"
 #include "module_basis/module_ao/ORB_atomic_lm.h"
 #include "module_elecstate/module_charge/charge.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp"
 #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.h"
 
 // add by jingan for map<> in 2021-12-2, will be deleted in the future
@@ -61,17 +62,6 @@ class Gint_k : public Gint
     // destroy the temporary <phi_0 | V | dphi_R> matrix element.
     void destroy_pvdpR();
 
-    // folding the < phi_0 | V | phi_R> matrix to
-    // <phi_0i | V | phi_0j>
-    // V is (Vl + Vh + Vxc) if no Vna is used,
-    // and is (Vna + delta_Vh + Vxc) if Vna is used.
-    void folding_vl_k(const int& ik,
-                      LCAO_Matrix* LM,
-                      Parallel_Orbitals* pv,
-                      const std::vector<ModuleBase::Vector3<double>>& kvec_d,
-                      const UnitCell& ucell,
-                      Grid_Driver& gd);
-
     /**
      * @brief transfer pvpR to this->hRGint
      * then pass this->hRGint to Veff<OperatorLCAO>::hR
@@ -134,11 +124,13 @@ class Gint_k : public Gint
         const std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, std::complex<double>>>>&
             pvdpR_soc_sparseMatrix,
         LCAO_Matrix* LM,
+        LCAO_HS_Arrays& HS_Arrays,
         Parallel_Orbitals* pv);
 
     void cal_dvlocal_R_sparseMatrix(const int& current_spin,
                                     const double& sparse_threshold,
                                     LCAO_Matrix* LM,
+                                    LCAO_HS_Arrays& HS_Arrays,
                                     Parallel_Orbitals* pv,
                                     UnitCell& ucell,
                                     Grid_Driver& gdriver);