merged development into this branch -- resolved conclicts from decima…

…tion
AMReX-Microelectronics · Dec 13, 2024 · a0b0dda · a0b0dda
2 parents 906fc0c + a8a690c
commit a0b0dda
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Showing 14 changed files with 835 additions and 232 deletions.
diff --git a/Source/Code_Definitions.H b/Source/Code_Definitions.H
@@ -6,6 +6,7 @@
 #define VFRAC_THREASHOLD 1e-5
 
 #define NUM_MODES 1
+#define BLOCK_SIZE 1
 #define NUM_CONTACTS 2
 #define NUM_ENERGY_PTS_REAL 10
 

diff --git a/Source/Solver/Transport/NEGF/CNT.H b/Source/Solver/Transport/NEGF/CNT.H
@@ -10,9 +10,9 @@
 
 #include "NEGF_Common.H"
 
-class c_CNT : public c_NEGF_Common<ComplexType[NUM_MODES]>
+class c_CNT : public c_NEGF_Common<ComplexType[BLOCK_SIZE]>
 {
-    using BlkType = ComplexType[NUM_MODES];
+    using BlkType = ComplexType[BLOCK_SIZE];
 
     amrex::Real acc = 1.42e-10;
     amrex::Real gamma = 2.5;
@@ -75,7 +75,8 @@ class c_CNT : public c_NEGF_Common<ComplexType[NUM_MODES]>
     virtual int get_offDiag_repeatBlkSize() final { return 2; }
 
     virtual AMREX_GPU_HOST_DEVICE void Compute_SurfaceGreensFunction(
-        MatrixBlock<BlkType> &gr, const ComplexType EmU) final;
+        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
@@ -66,8 +66,8 @@ void c_CNT::Set_MaterialSpecificParameters()
 
 void c_CNT::Set_BlockDegeneracyVector(amrex::Vector<int> &vec)
 {
-    vec.resize(NUM_MODES);
-    for (int m = 0; m < NUM_MODES; ++m)
+    vec.resize(BLOCK_SIZE);
+    for (int m = 0; m < BLOCK_SIZE; ++m)
     {
         vec[m] = mode_degen_vec[m];
     }
@@ -293,7 +293,8 @@ ComplexType c_CNT::get_beta(int J)
 
 void c_CNT::Define_MPI_BlkType()
 {
-    MPI_Type_vector(1, NUM_MODES, NUM_MODES, MPI_DOUBLE_COMPLEX, &MPI_BlkType);
+    MPI_Type_vector(1, BLOCK_SIZE, BLOCK_SIZE, MPI_DOUBLE_COMPLEX,
+                    &MPI_BlkType);
     MPI_Type_commit(&MPI_BlkType);
 }
 
@@ -310,7 +311,7 @@ void c_CNT::Construct_Hamiltonian()
         h_minusHa(i) = 0.;
     }
 
-    for (int j = 0; j < NUM_MODES; ++j)
+    for (int j = 0; j < BLOCK_SIZE; ++j)
     {
         int J = mode_vec[j];
         beta.block[j] = get_beta(J);
@@ -352,32 +353,42 @@ void c_CNT::Define_ContactInfo()
 
 AMREX_GPU_HOST_DEVICE
 void c_CNT::Compute_SurfaceGreensFunction(MatrixBlock<BlkType> &gr,
-                                          const ComplexType EmU)
+                                          const ComplexType E,
+                                          const ComplexType U)
 {
-    auto EmU_sq = pow(EmU, 2.);
-    auto gamma_sq = pow(gamma, 2.);
-
-    for (int i = 0; i < NUM_MODES; ++i)
+    if (use_decimation)
+    {
+        c_NEGF_Common<BlkType>::DecimationTechnique(gr, E - U);
+    }
+    else
     {
-        auto Factor = EmU_sq + gamma_sq - pow(beta.block[i], 2);
+        ComplexType EmU = E - U;
+        auto EmU_sq = pow(EmU, 2.);
+        auto gamma_sq = pow(gamma, 2.);
 
-        auto Sqrt = sqrt(pow(Factor, 2) - 4. * EmU_sq * gamma_sq);
+        for (int i = 0; i < BLOCK_SIZE; ++i)
+        {
+            auto Factor = EmU_sq + gamma_sq - pow(beta.block[i], 2);
+
+            auto Sqrt = sqrt(pow(Factor, 2) - 4. * EmU_sq * gamma_sq);
 
-        auto Denom = 2. * gamma_sq * EmU;
+            auto Denom = 2. * gamma_sq * EmU;
 
-        auto val1 = (Factor + Sqrt) / Denom;
-        auto val2 = (Factor - Sqrt) / Denom;
+            auto val1 = (Factor + Sqrt) / Denom;
+            auto val2 = (Factor - Sqrt) / Denom;
 
-        if (val1.imag() < 0.)
-            gr.block[i] = val1;
-        else if (val2.imag() < 0.)
-            gr.block[i] = val2;
+            if (val1.imag() < 0.)
+                gr.block[i] = val1;
+            else if (val2.imag() < 0.)
+                gr.block[i] = val2;
 
-        // amrex::Print() << "EmU: " << EmU << "\n";
-        // amrex::Print() << "Factor: " << Factor << "\n";
-        // amrex::Print() << "Sqrt: "  << Sqrt << "\n";
-        // amrex::Print() << "Denom: " << Denom << "\n";
-        // amrex::Print() << "Numerator: " << Factor+Sqrt << "\n";
-        // amrex::Print() << "Value: " << (Factor+Sqrt)/Denom << "\n";
+            // amrex::Print() << "EmU: " << EmU << "\n";
+            // amrex::Print() << "Factor: " << Factor << "\n";
+            // amrex::Print() << "Sqrt: "  << Sqrt << "\n";
+            // amrex::Print() << "Denom: " << Denom << "\n";
+            // amrex::Print() << "Numerator: " << Factor+Sqrt << "\n";
+            // amrex::Print() << "Value: " << (Factor+Sqrt)/Denom << "\n";
+        }
+        // amrex::Print() << "Using quadratic, gr: " << gr << "\n";
     }
 }
diff --git a/Source/Solver/Transport/NEGF/Graphene.H b/Source/Solver/Transport/NEGF/Graphene.H
@@ -10,9 +10,9 @@
 
 #include "NEGF_Common.H"
 
-class c_Graphene : public c_NEGF_Common<ComplexType[NUM_MODES][NUM_MODES]>
+class c_Graphene : public c_NEGF_Common<ComplexType[BLOCK_SIZE][BLOCK_SIZE]>
 {
-    using BlkType = ComplexType[NUM_MODES][NUM_MODES];
+    using BlkType = ComplexType[BLOCK_SIZE][BLOCK_SIZE];
 
     static amrex::Array<int, 2> type_id;
 

diff --git a/Source/Solver/Transport/NEGF/Matrix_Block.H b/Source/Solver/Transport/NEGF/Matrix_Block.H
@@ -21,6 +21,44 @@ struct MatrixBlock
    public:
     T block;
 
+    // Non-const .data() for 1D array
+    template <typename U = T>
+    auto data() ->
+        typename std::enable_if<std::rank<U>::value == 1,
+                                typename std::remove_extent<U>::type *>::type
+    {
+        return &block[0];
+    }
+
+    // Const .data() for 1D array
+    template <typename U = T>
+    auto const_data() const -> typename std::enable_if<
+        std::rank<U>::value == 1,
+        const typename std::remove_extent<U>::type *>::type
+    {
+        return &block[0];
+    }
+
+    // Non-const .data() for 2D array
+    template <typename U = T>
+    auto data() -> typename std::enable_if<
+        std::rank<U>::value == 2,
+        typename std::remove_all_extents<U>::type *>::type
+    {
+        return reinterpret_cast<typename std::remove_all_extents<U>::type *>(
+            &block[0][0]);
+    }
+
+    // Const .data() for 2D array
+    template <typename U = T>
+    auto const_data() const -> typename std::enable_if<
+        std::rank<U>::value == 2,
+        const typename std::remove_all_extents<U>::type *>::type
+    {
+        return reinterpret_cast<
+            const typename std::remove_all_extents<U>::type *>(&block[0][0]);
+    }
+
     AMREX_GPU_HOST_DEVICE MatrixBlock<T> operator=(const amrex::Real c);
     AMREX_GPU_HOST_DEVICE MatrixBlock<T> operator=(const ComplexType c);
 
@@ -63,7 +101,11 @@ struct MatrixBlock
     AMREX_GPU_HOST_DEVICE MatrixBlock<T> Conj() const;   /*Conjugate*/
     AMREX_GPU_HOST_DEVICE MatrixBlock<T> Tran() const;   /*Transpose*/
     AMREX_GPU_HOST_DEVICE MatrixBlock<T> Dagger() const; /*Conjugate-Transpose*/
-    AMREX_GPU_HOST_DEVICE ComplexType DiagSum() const;   /*Trace*/
+    AMREX_GPU_HOST_DEVICE MatrixBlock<T> Inverse() const; /*Inverse*/
+    AMREX_GPU_HOST_DEVICE ComplexType DiagSum() const;    /*Trace*/
+    AMREX_GPU_HOST_DEVICE ComplexType FrobeniusNorm() const;
+    AMREX_GPU_HOST_DEVICE void SetDiag(
+        const ComplexType c); /*set diagonal element*/
 
     template <typename U>
     AMREX_GPU_HOST_DEVICE ComplexType
@@ -75,6 +117,7 @@ struct MatrixBlock
     // MatrixBlock<T> AtomicAdd(MatrixBlock<T>& B) const; /*Atomic add for the
     // block*/ template<typename U, std::size_t N> MatrixBlock<amrex::Real>
     // Real() const;
+    //
 };
 
 #endif