change get ucell tpiba in getters

deepmodeling · Dec 13, 2024 · 58f3353 · 58f3353
1 parent b4583f1
commit 58f3353
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Showing 5 changed files with 3 additions and 12 deletions.
diff --git a/source/module_elecstate/elecstate_getters.cpp b/source/module_elecstate/elecstate_getters.cpp
@@ -13,10 +13,6 @@ double get_ucell_omega()
     return GlobalC::ucell.omega;
 }
 
-double get_ucell_tpiba()
-{
-    return GlobalC::ucell.tpiba;
-}
 
 int get_xc_func_type()
 {

diff --git a/source/module_elecstate/elecstate_getters.h b/source/module_elecstate/elecstate_getters.h
@@ -9,8 +9,6 @@ namespace elecstate
 
 /// @brief get the value of GlobalC::ucell.omega
 double get_ucell_omega();
-/// @brief get the value of GlobalC::ucell.tpiba
-double get_ucell_tpiba();
 /// @brief get the value of XC_Functional::func_type
 int get_xc_func_type();
 

diff --git a/source/module_elecstate/elecstate_pw.cpp b/source/module_elecstate/elecstate_pw.cpp
@@ -222,7 +222,7 @@ void ElecStatePW<T, Device>::rhoBandK(const psi::Psi<T, Device>& psi)
                               j,
                               npw,
                               this->basis->npwk_max,
-                              static_cast<Real>(get_ucell_tpiba()),
+                              static_cast<Real>(ucell->tpiba),
                               this->basis->template get_gcar_data<Real>(),
                               this->basis->template get_kvec_c_data<Real>(),
                               &psi(ibnd, 0),

diff --git a/source/module_elecstate/elecstate_pw_cal_tau.cpp b/source/module_elecstate/elecstate_pw_cal_tau.cpp
@@ -38,7 +38,7 @@ void ElecStatePW<T, Device>::cal_tau(const psi::Psi<T, Device>& psi)
                             j,
                             npw,
                             this->basis->npwk_max,
-                            static_cast<Real>(get_ucell_tpiba()),
+                            static_cast<Real>(ucell->tpiba),
                             this->basis->template get_gcar_data<Real>(),
                             this->basis->template get_kvec_c_data<Real>(),
                             &psi(ibnd, 0),

diff --git a/source/module_elecstate/test/elecstate_pw_test.cpp b/source/module_elecstate/test/elecstate_pw_test.cpp
@@ -15,10 +15,6 @@ double get_ucell_omega()
 {
     return 500.0;
 }
-double get_ucell_tpiba()
-{
-    return 2.0;
-}
 int tmp_xc_func_type = 1;
 int get_xc_func_type()
 {
@@ -184,6 +180,7 @@ void Set_GlobalV_Default()
     GlobalV::KPAR = 1;
     GlobalV::NPROC_IN_POOL = 1;
     PARAM.sys.use_uspp = false;
+    ucell.tpiba = 2.0;
 }
 
 /************************************************