Merge branch 'development' into TrapCharge_2Dsheet_Sims

AMReX-Microelectronics · Dec 13, 2024 · bf8a752 · bf8a752
2 parents 31e2aae + 91bffbc
commit bf8a752
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Showing 5 changed files with 21 additions and 24 deletions.
diff --git a/Source/Solver/Transport/NEGF/CNT.H b/Source/Solver/Transport/NEGF/CNT.H
@@ -74,9 +74,9 @@ class c_CNT : public c_NEGF_Common<ComplexType[BLOCK_SIZE]>
     virtual int get_Hsize() final { return rings_per_unitcell * num_unitcells; }
     virtual int get_offDiag_repeatBlkSize() final { return 2; }
 
-    virtual AMREX_GPU_HOST_DEVICE void Compute_SurfaceGreensFunction(
-        MatrixBlock<BlkType> &gr, const ComplexType E,
-        const ComplexType U) final;
+    virtual void Compute_SurfaceGreensFunction(MatrixBlock<BlkType> &gr,
+                                               const ComplexType E,
+                                               const ComplexType U) final;
 
    public:
     static int get_1D_site_id(int par_id_local_to_NS)

diff --git a/Source/Solver/Transport/NEGF/CNT.cpp b/Source/Solver/Transport/NEGF/CNT.cpp
@@ -351,7 +351,6 @@ void c_CNT::Define_ContactInfo()
     }
 }
 
-AMREX_GPU_HOST_DEVICE
 void c_CNT::Compute_SurfaceGreensFunction(MatrixBlock<BlkType> &gr,
                                           const ComplexType E,
                                           const ComplexType U)

diff --git a/Source/Solver/Transport/NEGF/Graphene.H b/Source/Solver/Transport/NEGF/Graphene.H
@@ -36,10 +36,10 @@ class c_Graphene : public c_NEGF_Common<ComplexType[BLOCK_SIZE][BLOCK_SIZE]>
     virtual int get_Hsize() final { return 0; }
     virtual int get_offDiag_repeatBlkSize() final { return 1; }
 
-    virtual AMREX_GPU_HOST_DEVICE void Compute_SurfaceGreensFunction(
-        MatrixBlock<BlkType> & gr, const ComplexType EmU) final
-    {
-    }
+    // virtual void Compute_SurfaceGreensFunction(
+    //     MatrixBlock<BlkType> & gr, const ComplexType EmU) final
+    //{
+    // }
 
    public:
     static int get_1D_site_id(int par_id_local_to_NS)

diff --git a/Source/Solver/Transport/NEGF/NEGF_Common.H b/Source/Solver/Transport/NEGF/NEGF_Common.H
@@ -319,15 +319,9 @@ class c_NEGF_Common : protected MatrixBlock<T>, private c_IntegrationPath
     void Write_InputInducedCharge(const std::string filename_prefix,
                                   const RealTable1D &n_curr_in_data);
 
-    virtual AMREX_GPU_HOST_DEVICE void Compute_SurfaceGreensFunction(
-        MatrixBlock<T> &gr, const ComplexType E, const ComplexType U);
-
-    /*Decimation*/
-    virtual AMREX_GPU_HOST_DEVICE void Compute_CondensedHamiltonian(
-        CondensedHamiltonian &CondH, const ComplexType EmU);
-
-    AMREX_GPU_HOST_DEVICE void DecimationTechnique(MatrixBlock<T> &gr,
-                                                   const ComplexType EmU);
+    virtual void Compute_SurfaceGreensFunction(MatrixBlock<T> &gr,
+                                               const ComplexType E,
+                                               const ComplexType U);
 
     void Write_Current(const int step, const int total_iterations_in_step,
                        const amrex::Real avg_intg_pts);
@@ -471,6 +465,7 @@ class c_NEGF_Common : protected MatrixBlock<T>, private c_IntegrationPath
 #endif
 
     /*Decimation Technique*/
+    BlkTable1D h_H_tilde_data;  // condensed Hamiltonian
     int use_decimation = false;
     // whether to use decimation technique in the derived class.
     // derived class default is false.
@@ -497,6 +492,11 @@ class c_NEGF_Common : protected MatrixBlock<T>, private c_IntegrationPath
     virtual void Define_MPI_BlkType() = 0;
     virtual void Construct_Hamiltonian() = 0;
 
+    void DecimationTechnique(MatrixBlock<T> &gr, const ComplexType EmU);
+
+    virtual void Compute_CondensedHamiltonian(CondensedHamiltonian &CondH,
+                                              const ComplexType EmU);
+
     /*define the following in overridden Define_ContactInfo:
      *global_contact_index
      *contact_transmission_index
@@ -505,9 +505,6 @@ class c_NEGF_Common : protected MatrixBlock<T>, private c_IntegrationPath
     virtual void Define_ContactInfo() = 0;
 
     virtual void Generate_AtomLocations(amrex::Vector<s_Position3D> &pos) = 0;
-    virtual AMREX_GPU_HOST_DEVICE void Compute_SurfaceGreensFunction(
-        MatrixBlock<T> &gr, const ComplexType EmU) = 0;
-
     virtual void Define_FileHeaderForCurrent();
     virtual void Define_EnergyLimits();
     virtual void Define_IntegrationPaths();

diff --git a/Source/Solver/Transport/NEGF/NEGF_Common.cpp b/Source/Solver/Transport/NEGF/NEGF_Common.cpp
@@ -4092,8 +4092,8 @@ void c_NEGF_Common<T>::Compute_Rho0()
 }
 
 template <typename T>
-AMREX_GPU_HOST_DEVICE void c_NEGF_Common<T>::DecimationTechnique(
-    MatrixBlock<T> &gr, const ComplexType EmU)
+void c_NEGF_Common<T>::DecimationTechnique(MatrixBlock<T> &gr,
+                                           const ComplexType EmU)
 {
     CondensedHamiltonian CondH;
     Compute_CondensedHamiltonian(CondH, EmU);
@@ -4153,8 +4153,9 @@ AMREX_GPU_HOST_DEVICE void c_NEGF_Common<T>::DecimationTechnique(
 }
 
 template <typename T>
-AMREX_GPU_HOST_DEVICE void c_NEGF_Common<T>::Compute_SurfaceGreensFunction(
-    MatrixBlock<T> &gr, const ComplexType E, ComplexType U)
+void c_NEGF_Common<T>::Compute_SurfaceGreensFunction(MatrixBlock<T> &gr,
+                                                     const ComplexType E,
+                                                     ComplexType U)
 {
     DecimationTechnique(gr, E - U);
     // amrex::Print() << "Using decimation, gr: " << gr << "\n";