change ucell in module_ri/matirx_orb2.cpp

Author: A-006

source/module_ri/Matrix_Orbs22.cpp

@@ -9,7 +9,11 @@
 #include "module_base/tool_title.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 
-void Matrix_Orbs22::init(const int mode, const LCAO_Orbitals& orb, const double kmesh_times, const double rmesh_times)
+void Matrix_Orbs22::init(const int mode, 
+                        const UnitCell& ucell,
+                        const LCAO_Orbitals& orb, 
+                        const double kmesh_times, 
+                        const double rmesh_times)
 {
     ModuleBase::TITLE("Matrix_Orbs22", "init");
     ModuleBase::timer::tick("Matrix_Orbs22", "init");
@@ -20,7 +24,7 @@ void Matrix_Orbs22::init(const int mode, const LCAO_Orbitals& orb, const double
     for (int it = 0; it < ntype; it++)
     {
         lmax_orb = std::max(lmax_orb, orb.Phi[it].getLmax());
-        lmax_beta = std::max(lmax_beta, GlobalC::ucell.infoNL.Beta[it].getLmax());
+        lmax_beta = std::max(lmax_beta, ucell.infoNL.Beta[it].getLmax());
     }
     const double dr = orb.get_dR();
     const double dk = orb.get_dk();
@@ -129,7 +133,8 @@ void Matrix_Orbs22::init_radial_table()
     ModuleBase::timer::tick("Matrix_Orbs22", "init_radial_table");
 }
 
-void Matrix_Orbs22::init_radial_table(const std::map<size_t, std::map<size_t, std::set<double>>>& Rs)
+void Matrix_Orbs22::init_radial_table(const double lat0,
+                                      const std::map<size_t, std::map<size_t, std::set<double>>>& Rs)
 {
     ModuleBase::TITLE("Matrix_Orbs22", "init_radial_table_Rs");
     ModuleBase::timer::tick("Matrix_Orbs22", "init_radial_table");
@@ -152,7 +157,7 @@ void Matrix_Orbs22::init_radial_table(const std::map<size_t, std::map<size_t, st
                 std::set<size_t> radials;
                 for (const double& R: RsB.second)
                 {
-                    const double position = R * GlobalC::ucell.lat0 / lcao_dr_;
+                    const double position = R * lat0 / lcao_dr_;
                     const size_t iq = static_cast<size_t>(position);
                     for (size_t i = 0; i != 4; ++i)
                         radials.insert(iq + i);

source/module_ri/Matrix_Orbs22.h

@@ -11,6 +11,7 @@
 #include "module_basis/module_ao/ORB_gaunt_table.h"
 #include "module_basis/module_ao/ORB_read.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb22.h"
+#include "module_cell/unitcell.h"
 
 #include <RI/global/Tensor.h>
 #include <map>
@@ -23,6 +24,7 @@ class Matrix_Orbs22
     // mode:
     //    1: <lcaos lcaos|lcaos lcaos>
     void init(const int mode,
+              const UnitCell& ucell,
               const LCAO_Orbitals& orb,
               const double kmesh_times,  // extend Kcut, keep dK
               const double rmesh_times); // extend Rcut, keep dR
@@ -37,7 +39,8 @@ class Matrix_Orbs22
                      const LCAO_Orbitals& orb_B2);
 
     void init_radial_table();
-    void init_radial_table(const std::map<size_t, std::map<size_t, std::set<double>>>& Rs); // unit: ucell.lat0
+    void init_radial_table(const double lat0,
+                           const std::map<size_t, std::map<size_t, std::set<double>>>& Rs); // unit: ucell.lat0
 
     enum class Matrix_Order
     {

source/module_ri/exx_opt_orb.cpp

@@ -73,10 +73,10 @@ void Exx_Opt_Orb::generate_matrix(const K_Vectors &kv, const UnitCell& ucell, co
 	const auto ms_lcaoslcaos_lcaoslcaos = [&]() -> std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<double>>>>> 
 	{
 		Matrix_Orbs22 m_lcaoslcaos_lcaoslcaos;
-		m_lcaoslcaos_lcaoslcaos.init( 1, orb, this->kmesh_times, 1 );
+		m_lcaoslcaos_lcaoslcaos.init( 1, ucell,orb, this->kmesh_times, 1 );
 		m_lcaoslcaos_lcaoslcaos.init_radial( lcaos, lcaos, lcaos, lcaos );
 		#if TEST_EXX_RADIAL>=1
-		m_lcaoslcaos_lcaoslcaos.init_radial_table(radial_R);
+		m_lcaoslcaos_lcaoslcaos.init_radial_table(ucell.lat0,radial_R);
 		#else
 		m_lcaoslcaos_lcaoslcaos.init_radial_table();
 		#endif