update

Author: ESROAMER

source/source_lcao/module_rt/td_folding.cpp

@@ -7,7 +7,7 @@ void folding_HR_td(const hamilt::HContainer<TR>& hR,
                 const ModuleBase::Vector3<double>& kvec_d_in,
                 const int ncol,
                 const int hk_type,
-                const UnitCell& ucell,
+                const UnitCell* ucell,
                 const ModuleBase::Vector3<double>& cart_At)
 {
 #ifdef _OPENMP
@@ -24,8 +24,8 @@ void folding_HR_td(const hamilt::HContainer<TR>& hR,
             //cal tddft phase for hybrid gague
             const int iat1 = tmp.get_atom_i();
             const int iat2 = tmp.get_atom_j();
-            ModuleBase::Vector3<double> dtau = ucell.cal_dtau(iat1, iat2, r_index);
-            const double arg_td = cart_At * dtau * ucell.lat0;
+            ModuleBase::Vector3<double> dtau = ucell->cal_dtau(iat1, iat2, r_index);
+            const double arg_td = cart_At * dtau * ucell->lat0;
             //new
 
             // cal k_phase
@@ -47,14 +47,14 @@ void folding_HR_td<double>(const hamilt::HContainer<double>& hR,
                 const ModuleBase::Vector3<double>& kvec_d_in,
                 const int ncol,
                 const int hk_type,
-                const UnitCell& ucell,
+                const UnitCell* ucell,
                 const ModuleBase::Vector3<double>& At);
 template
 void folding_HR_td<std::complex<double>>(const hamilt::HContainer<std::complex<double>>& hR,
                 std::complex<double>* hk,
                 const ModuleBase::Vector3<double>& kvec_d_in,
                 const int ncol,
                 const int hk_type,
-                const UnitCell& ucell,
+                const UnitCell* ucell,
                 const ModuleBase::Vector3<double>& At);
 }// namespace module_rt

source/source_lcao/module_rt/td_folding.h

@@ -11,7 +11,7 @@ void folding_HR_td(const hamilt::HContainer<TR>& hR,
             const ModuleBase::Vector3<double>& kvec_d_in,
             const int ncol,
             const int hk_type,
-            const UnitCell& ucell,
+            const UnitCell* ucell,
             const ModuleBase::Vector3<double>& At);
 }// namespace module_rt