change file in the LCAO_hamilt.hpp

A-006 · A-006 · commit 402cc4a1d4d3 · 2024-12-09T15:05:28.000+08:00
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.hpp b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.hpp
@@ -22,6 +22,7 @@
 
 template <typename Tdata>
 void sparse_format::cal_HR_exx(
+    const UnitCell& ucell,
     const Parallel_Orbitals& pv,
     LCAO_HS_Arrays& HS_Arrays,
     const int& current_spin,
@@ -36,15 +37,15 @@ void sparse_format::cal_HR_exx(
     const Tdata frac = GlobalC::exx_info.info_global.hybrid_alpha;
 
     std::map<int, std::array<double, 3>> atoms_pos;
-    for (int iat = 0; iat < GlobalC::ucell.nat; ++iat) {
+    for (int iat = 0; iat < ucell.nat; ++iat) {
         atoms_pos[iat] = RI_Util::Vector3_to_array3(
-            GlobalC::ucell.atoms[GlobalC::ucell.iat2it[iat]]
-                .tau[GlobalC::ucell.iat2ia[iat]]);
+            ucell.atoms[ucell.iat2it[iat]]
+                .tau[ucell.iat2ia[iat]]);
     }
     const std::array<std::array<double, 3>, 3> latvec
-        = {RI_Util::Vector3_to_array3(GlobalC::ucell.a1), // too bad to use GlobalC here, 
-           RI_Util::Vector3_to_array3(GlobalC::ucell.a2),
-           RI_Util::Vector3_to_array3(GlobalC::ucell.a3)};
+        = {RI_Util::Vector3_to_array3(ucell.a1), // too bad to use GlobalC here, 
+           RI_Util::Vector3_to_array3(ucell.a2),
+           RI_Util::Vector3_to_array3(ucell.a3)};
 
     const std::array<int, 3> Rs_period = {nmp[0], nmp[1], nmp[2]};
 
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_exx.h b/source/module_hamilt_lcao/hamilt_lcaodft/spar_exx.h
@@ -9,6 +9,7 @@
 #include <map>
 #include <vector>
 
+#include "module_cell/unitcell.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp"
 #include "module_basis/module_ao/parallel_orbitals.h"
 
@@ -17,6 +18,7 @@ namespace sparse_format
 
 template <typename Tdata>
 void cal_HR_exx(
+    const UnitCell& ucell,
     const Parallel_Orbitals& pv,
     LCAO_HS_Arrays& HS_Arrays,
     const int& current_spin,
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_hsr.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/spar_hsr.cpp
@@ -7,7 +7,8 @@
 #include "spar_exx.h"
 #include "spar_u.h"
 
-void sparse_format::cal_HSR(const Parallel_Orbitals& pv,
+void sparse_format::cal_HSR(const UnitCell& ucell,
+    const Parallel_Orbitals& pv,
     LCAO_HS_Arrays& HS_Arrays,
     Grid_Driver& grid,
     const int& current_spin,
@@ -99,7 +100,9 @@ void sparse_format::cal_HSR(const Parallel_Orbitals& pv,
     if (GlobalC::exx_info.info_global.cal_exx) {
         if (Hexxd && GlobalC::exx_info.info_ri.real_number)
         {
-            sparse_format::cal_HR_exx(pv,
+            sparse_format::cal_HR_exx(
+                ucell,
+                pv,
                 HS_Arrays,
                 current_spin,
                 sparse_thr,
@@ -108,7 +111,9 @@ void sparse_format::cal_HSR(const Parallel_Orbitals& pv,
         }
         else if (Hexxc && !GlobalC::exx_info.info_ri.real_number)
         {
-            sparse_format::cal_HR_exx(pv,
+            sparse_format::cal_HR_exx(
+                ucell,
+                pv,
                 HS_Arrays,
                 current_spin,
                 sparse_thr,
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_hsr.h b/source/module_hamilt_lcao/hamilt_lcaodft/spar_hsr.h
@@ -5,7 +5,8 @@
 
 namespace sparse_format {
     using TAC = std::pair<int, std::array<int, 3>>;
-    void cal_HSR(const Parallel_Orbitals& pv,
+    void cal_HSR(const UnitCell& ucell,
+        const Parallel_Orbitals& pv,
         LCAO_HS_Arrays& HS_Arrays,
         Grid_Driver& grid,
         const int& current_spin,
diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp b/source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp
@@ -33,7 +33,7 @@ void Forces<FPTYPE, Device>::cal_force_cc(ModuleBase::matrix& forcecc,
                                           ModulePW::PW_Basis* rho_basis,
                                           const Charge* const chr,
                                           const bool* numeric,
-                                           UnitCell& ucell_in)
+                                          UnitCell& ucell_in)
 {
     ModuleBase::TITLE("Forces", "cal_force_cc");
     // recalculate the exchange-correlation potential.
diff --git a/source/module_io/output_mat_sparse.cpp b/source/module_io/output_mat_sparse.cpp
@@ -45,7 +45,7 @@ void output_mat_sparse(const bool& out_mat_hsR,
     //! generate a file containing the Hamiltonian and S(overlap) matrices
     if (out_mat_hsR)
     {
-        output_HSR(istep, v_eff, pv, HS_Arrays, grid, kv, p_ham);
+        output_HSR(istep, ucell, v_eff, pv, HS_Arrays, grid, kv, p_ham);
     }
 
     //! generate a file containing the kinetic energy matrix
diff --git a/source/module_io/write_HS_R.cpp b/source/module_io/write_HS_R.cpp
@@ -13,6 +13,7 @@
 // If the absolute value of the matrix element is less than or equal to the
 // 'sparse_thr', it will be ignored.
 void ModuleIO::output_HSR(const int& istep,
+    const UnitCell& ucell,
     const ModuleBase::matrix& v_eff,
     const Parallel_Orbitals& pv,
     LCAO_HS_Arrays& HS_Arrays,
@@ -37,7 +38,7 @@ void ModuleIO::output_HSR(const int& istep,
     if (nspin == 1 || nspin == 4) {
         const int spin_now = 0;
         // jingan add 2021-6-4, modify 2021-12-2
-        sparse_format::cal_HSR(pv, HS_Arrays, grid, spin_now, sparse_thr, kv.nmp, p_ham
+        sparse_format::cal_HSR(ucell,pv, HS_Arrays, grid, spin_now, sparse_thr, kv.nmp, p_ham
 #ifdef __EXX
             , Hexxd, Hexxc
 #endif
@@ -47,7 +48,7 @@ void ModuleIO::output_HSR(const int& istep,
         int spin_now = 1;
 
         // save HR of spin down first (the current spin always be down)
-        sparse_format::cal_HSR(pv, HS_Arrays, grid, spin_now, sparse_thr, kv.nmp, p_ham
+        sparse_format::cal_HSR(ucell,pv, HS_Arrays, grid, spin_now, sparse_thr, kv.nmp, p_ham
 #ifdef __EXX
             , Hexxd, Hexxc
 #endif
@@ -61,7 +62,7 @@ void ModuleIO::output_HSR(const int& istep,
             spin_now = 0;
         }
 
-        sparse_format::cal_HSR(pv, HS_Arrays, grid, spin_now, sparse_thr, kv.nmp, p_ham
+        sparse_format::cal_HSR(ucell,pv, HS_Arrays, grid, spin_now, sparse_thr, kv.nmp, p_ham
 #ifdef __EXX
             , Hexxd, Hexxc
 #endif
diff --git a/source/module_io/write_HS_R.h b/source/module_io/write_HS_R.h
@@ -12,6 +12,7 @@ namespace ModuleIO
 {
     using TAC = std::pair<int, std::array<int, 3>>;
 void output_HSR(const int& istep,
+    const UnitCell& ucell,
     const ModuleBase::matrix& v_eff,
     const Parallel_Orbitals& pv,
     LCAO_HS_Arrays& HS_Arrays,

Original file line number	Diff line number	Diff line change
`@@ -33,7 +33,7 @@ void Forces<FPTYPE, Device>::cal_force_cc(ModuleBase::matrix& forcecc,`
`33`	`33`	`ModulePW::PW_Basis* rho_basis,`
`34`	`34`	`const Charge* const chr,`
`35`	`35`	`const bool* numeric,`
`36`		`- UnitCell& ucell_in)`
	`36`	`+ UnitCell& ucell_in)`
`37`	`37`	`{`
`38`	`38`	`ModuleBase::TITLE("Forces", "cal_force_cc");`
`39`	`39`	`// recalculate the exchange-correlation potential.`
Original file line number	Diff line number	Diff line change
`@@ -45,7 +45,7 @@ void output_mat_sparse(const bool& out_mat_hsR,`
`45`	`45`	`//! generate a file containing the Hamiltonian and S(overlap) matrices`
`46`	`46`	`if (out_mat_hsR)`
`47`	`47`	`{`
`48`		`- output_HSR(istep, v_eff, pv, HS_Arrays, grid, kv, p_ham);`
	`48`	`+ output_HSR(istep, ucell, v_eff, pv, HS_Arrays, grid, kv, p_ham);`
`49`	`49`	`}`
`50`	`50`
`51`	`51`	`//! generate a file containing the kinetic energy matrix`
Original file line number	Diff line number	Diff line change
`@@ -12,6 +12,7 @@ namespace ModuleIO`
`12`	`12`	`{`
`13`	`13`	`using TAC = std::pair<int, std::array<int, 3>>;`
`14`	`14`	`void output_HSR(const int& istep,`
	`15`	`+ const UnitCell& ucell,`
`15`	`16`	`const ModuleBase::matrix& v_eff,`
`16`	`17`	`const Parallel_Orbitals& pv,`
`17`	`18`	`LCAO_HS_Arrays& HS_Arrays,`