Merge pull request #43 from fmgjcoppens/woodbury

Woodbury cleanup

Makefile

@@ -3,7 +3,7 @@ ifeq ($(ENV),INTEL)
 	CXX = icpc
 	FC = ifort
 	ARCH = -xCORE-AVX2
-	OPT = -O0
+	OPT = -O2
 	DEBUG = -debug full
 else ifeq ($(ENV),LLVM)
 	CXX = clang++

include/Helpers.hpp

@@ -7,6 +7,7 @@
 #ifdef MKL
 #include <mkl_lapacke.h>
 #endif
+
 // #define DEBUG
 
 #ifndef THRESHOLD
@@ -275,3 +276,38 @@ template <typename T> T residual2(T * A, unsigned int Dim) {
   }
   return res;
 }
+
+// Computes the condition number of A using a previously computed B=A^{-1}
+template <typename T> T condition1(T *A, T *B, unsigned int Dim) {
+  T resA = 0;
+  T resB = 0;
+  for (unsigned int i = 0; i < Dim; i++) {
+    for (unsigned int j = 0; j < Dim; j++) {
+      T deltaA = A[i * Dim + j];
+      T deltaB = B[i * Dim + j];
+      resA += deltaA * deltaA;
+      resB += deltaB * deltaB;
+    }
+  }
+  return sqrt(resA * resB);
+}
+
+#ifdef MKL
+// Computes the condition number of A by first inverting it with LAPACKE
+template <typename T> T condition2(T *A, unsigned int Dim) {
+  T B[Dim * Dim];
+  std::memcpy(B, A, Dim * Dim * sizeof(T));
+  inverse(B, Dim);
+  T resA = 0;
+  T resB = 0;
+  for (unsigned int i = 0; i < Dim; i++) {
+    for (unsigned int j = 0; j < Dim; j++) {
+      T deltaA = A[i * Dim + j];
+      T deltaB = B[i * Dim + j];
+      resA += deltaA * deltaA;
+      resB += deltaB * deltaB;
+    }
+  }
+  return sqrt(resA) * sqrt(resB);
+}
+#endif

include/SMWB.hpp

@@ -1,4 +1,19 @@
 // Sherman-Morrison-Woodbury kernel 1
-// WB2, WB3, SM2 mixing scheme 1
+// WB2, WB3, SM2 mixing scheme
 void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
          double *Updates, unsigned int *Updates_index);
+
+// Sherman-Morrison-Woodbury kernel 2
+// WB2, WB3, SM3 mixing scheme
+void SMWB2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
+         double *Updates, unsigned int *Updates_index);
+
+// Sherman-Morrison-Woodbury kernel 3
+// WB2, WB3, SM4 mixing scheme
+void SMWB3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
+         double *Updates, unsigned int *Updates_index);
+
+// Sherman-Morrison-Woodbury kernel 4
+// WB2, SM2 mixing scheme
+void SMWB4(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
+         double *Updates, unsigned int *Updates_index);

src/Helpers.cpp

@@ -3,7 +3,7 @@
 // Set common break-down threshold
 double threshold() {
   const double threshold = THRESHOLD;
-#ifdef DEBUG
+#ifdef DEBUG2
   std::cerr << "Break-down threshold set to: " << threshold << std::endl;
 #endif
   return threshold;
@@ -26,7 +26,7 @@ void selectLargestDenominator(unsigned int l, unsigned int N_updates,
     index = p[j];
     component = Updates_index[index - 1];
     breakdown = std::fabs(1 + ylk[l][index][component]);
-#ifdef DEBUG
+#ifdef DEBUG2
     std::cout << "Inside selectLargestDenominator()" << std::endl;
     std::cout << "breakdown = fabs(1 + ylk[" << l << "][" << index << "]["
               << component << "]) = " << breakdown << std::endl;

src/SMWB.cpp

@@ -4,9 +4,13 @@
 #include "Helpers.hpp"
 
 // Sherman-Morrison-Woodbury kernel 1
-// WB2, WB3, SM2 mixing scheme 1
+// WB2, WB3, SM2 mixing scheme
 void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index) {
-           std::cerr << "Called Sherman-Morrison-Woodbury kernel 1 with " << N_updates << " updates" << std::endl;
+#ifdef DEBUG2
+  std::cerr << "Called Sherman-Morrison-Woodbury kernel 1 with " << N_updates << " updates" << std::endl;
+  showMatrix2(Updates_index, 1, N_updates, "Updates_index");
+  showMatrix2(Updates, N_updates, Dim, "Updates");
+#endif
 
   unsigned int n_of_3blocks = N_updates / 3;
   unsigned int remainder = N_updates % 3;
@@ -14,8 +18,6 @@ void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double
   unsigned int length_2block = 2 * Dim;
   unsigned int length_1block = 1 * Dim;
 
-  // std::cerr << "Number of blocks: " << n_of_3blocks << ". Remainder: " << remainder << "." << std::endl;
-
   // Apply first 3*n_of_3blocks updates in n_of_3blocks blocks of 3 updates with Woodbury 3x3 kernel
   if (n_of_3blocks > 0) {
     for (unsigned int i = 0; i < n_of_3blocks; i++) {
@@ -30,11 +32,16 @@ void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double
       bool ok;
       ok = WB3(Slater_inv, Dim, Updates_3block, Updates_index_3block);
       if (!ok) { // Send the entire block to SM2
+#ifdef DEBUG2      
         std::cerr << "Woodbury 3x3 kernel failed! Sending block to SM2" << std::endl;
+        showMatrix2(Updates_3block, 3, Dim, "Updates_3block");
+        showMatrix2(Updates_index_3block, 1, 3, "Updates_index_3block");
+#endif
         SM2(Slater_inv, Dim, 3, Updates_3block, Updates_index_3block);
       }
     }
   }
+/// Convert asrray copies to pointers
 
   if (remainder == 2) { // Apply last remaining block of 2 updates with Woodbury 2x2 kernel
     double Updates_2block[length_2block];
@@ -47,7 +54,9 @@ void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double
     bool ok;
     ok = WB2(Slater_inv, Dim, Updates_2block, Updates_index_2block);
     if (!ok) { // Send the entire block to SM2
+#ifdef DEBUG2    
       std::cerr << "Woodbury 2x2 kernel failed! Sending block to SM2" << std::endl;
+#endif      
       SM2(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block);
     }
   } else if (remainder == 1) { // Apply last remaining update with SM2
@@ -63,9 +72,207 @@ void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double
   }
 }
 
+// Sherman-Morrison-Woodbury kernel 2
+// WB2, WB3, SM3 mixing scheme
+void SMWB2(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index) {
+#ifdef DEBUG2
+  std::cerr << "Called Sherman-Morrison-Woodbury kernel 1 with " << N_updates << " updates" << std::endl;
+#endif
+
+  unsigned int n_of_3blocks = N_updates / 3;
+  unsigned int remainder = N_updates % 3;
+  unsigned int length_3block = 3 * Dim;
+  unsigned int length_2block = 2 * Dim;
+  unsigned int length_1block = 1 * Dim;
+
+#ifdef DEBUG2
+  showMatrix2(Updates_index, 1, N_updates, "Updates_index");
+  showMatrix2(Updates, N_updates, Dim, "Updates");
+#endif
+
+  // Apply first 3*n_of_3blocks updates in n_of_3blocks blocks of 3 updates with Woodbury 3x3 kernel
+  if (n_of_3blocks > 0) {
+    for (unsigned int i = 0; i < n_of_3blocks; i++) {
+      double Updates_3block[length_3block];
+      unsigned int Updates_index_3block[3];
+      Updates_index_3block[0] = Updates_index[3 * i + 0];
+      Updates_index_3block[1] = Updates_index[3 * i + 1];
+      Updates_index_3block[2] = Updates_index[3 * i + 2];
+      for (unsigned int j = 0; j < length_3block; j++) {
+        Updates_3block[j] = Updates[i * length_3block + j];
+      }
+      bool ok;
+      ok = WB3(Slater_inv, Dim, Updates_3block, Updates_index_3block);
+      if (!ok) { // Send the entire block to SM3
+#ifdef DEBUG2      
+        std::cerr << "Woodbury 3x3 kernel failed! Sending block to SM3" << std::endl;
+        showMatrix2(Updates_3block, 3, Dim, "Updates_3block");
+        showMatrix2(Updates_index_3block, 1, 3, "Updates_index_3block");
+#endif
+        SM3(Slater_inv, Dim, 3, Updates_3block, Updates_index_3block);
+      }
+    }
+  }
+
+  if (remainder == 2) { // Apply last remaining block of 2 updates with Woodbury 2x2 kernel
+    double Updates_2block[length_2block];
+    unsigned int Updates_index_2block[2];
+    Updates_index_2block[0] = Updates_index[3 * n_of_3blocks + 0];
+    Updates_index_2block[1] = Updates_index[3 * n_of_3blocks + 1];
+    for (unsigned int i = 0; i < length_2block; i++) {
+      Updates_2block[i] = Updates[n_of_3blocks * length_3block + i];
+    }
+    bool ok;
+    ok = WB2(Slater_inv, Dim, Updates_2block, Updates_index_2block);
+    if (!ok) { // Send the entire block to SM3
+      std::cerr << "Woodbury 2x2 kernel failed! Sending block to SM3" << std::endl;
+      SM3(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block);
+    }
+  } else if (remainder == 1) { // Apply last remaining update with SM3
+    double Updates_1block[length_1block];
+    unsigned int Updates_index_1block[1];
+    Updates_index_1block[0] = Updates_index[3 * n_of_3blocks + 0];
+    for (unsigned int i = 0; i < length_1block; i++) {
+      Updates_1block[i] = Updates[n_of_3blocks * length_3block + i];
+    }
+    SM3(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block);
+  } else { // remainder == 0
+    // Nothing left to do.
+  }
+}
+
+// Sherman-Morrison-Woodbury kernel 3
+// WB2, WB3, SM4 mixing scheme
+void SMWB3(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index) {
+           std::cerr << "Called Sherman-Morrison-Woodbury kernel 1 with " << N_updates << " updates" << std::endl;
+
+  unsigned int n_of_3blocks = N_updates / 3;
+  unsigned int remainder = N_updates % 3;
+  unsigned int length_3block = 3 * Dim;
+  unsigned int length_2block = 2 * Dim;
+  unsigned int length_1block = 1 * Dim;
+
+#ifdef DEBUG2
+  showMatrix2(Updates_index, 1, N_updates, "Updates_index");
+  showMatrix2(Updates, N_updates, Dim, "Updates");
+#endif
+
+  // Apply first 3*n_of_3blocks updates in n_of_3blocks blocks of 3 updates with Woodbury 3x3 kernel
+  if (n_of_3blocks > 0) {
+    for (unsigned int i = 0; i < n_of_3blocks; i++) {
+      double Updates_3block[length_3block];
+      unsigned int Updates_index_3block[3];
+      Updates_index_3block[0] = Updates_index[3 * i + 0];
+      Updates_index_3block[1] = Updates_index[3 * i + 1];
+      Updates_index_3block[2] = Updates_index[3 * i + 2];
+      for (unsigned int j = 0; j < length_3block; j++) {
+        Updates_3block[j] = Updates[i * length_3block + j];
+      }
+      bool ok;
+      ok = WB3(Slater_inv, Dim, Updates_3block, Updates_index_3block);
+      if (!ok) { // Send the entire block to SM4
+        std::cerr << "Woodbury 3x3 kernel failed! Sending block to SM4" << std::endl;
+#ifdef DEBUG2        
+        showMatrix2(Updates_3block, 3, Dim, "Updates_3block");
+        showMatrix2(Updates_index_3block, 1, 3, "Updates_index_3block");
+#endif
+        SM4(Slater_inv, Dim, 3, Updates_3block, Updates_index_3block);
+      }
+    }
+  }
+
+  if (remainder == 2) { // Apply last remaining block of 2 updates with Woodbury 2x2 kernel
+    double Updates_2block[length_2block];
+    unsigned int Updates_index_2block[2];
+    Updates_index_2block[0] = Updates_index[3 * n_of_3blocks + 0];
+    Updates_index_2block[1] = Updates_index[3 * n_of_3blocks + 1];
+    for (unsigned int i = 0; i < length_2block; i++) {
+      Updates_2block[i] = Updates[n_of_3blocks * length_3block + i];
+    }
+    bool ok;
+    ok = WB2(Slater_inv, Dim, Updates_2block, Updates_index_2block);
+    if (!ok) { // Send the entire block to SM4
+      std::cerr << "Woodbury 2x2 kernel failed! Sending block to SM4" << std::endl;
+      SM4(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block);
+    }
+  } else if (remainder == 1) { // Apply last remaining update with SM4
+    double Updates_1block[length_1block];
+    unsigned int Updates_index_1block[1];
+    Updates_index_1block[0] = Updates_index[3 * n_of_3blocks + 0];
+    for (unsigned int i = 0; i < length_1block; i++) {
+      Updates_1block[i] = Updates[n_of_3blocks * length_3block + i];
+    }
+    SM4(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block);
+  } else { // remainder == 0
+    // Nothing left to do.
+  }
+}
+
+// Sherman-Morrison-Woodbury kernel 4
+// WB2, SM2 mixing scheme
+void SMWB4(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index) {
+#ifdef DEBUG2
+  std::cerr << "Called Sherman-Morrison-Woodbury kernel 1 with " << N_updates << " updates" << std::endl;
+  showMatrix2(Updates_index, 1, N_updates, "Updates_index");
+  showMatrix2(Updates, N_updates, Dim, "Updates");
+#endif
+
+  unsigned int n_of_2blocks = N_updates / 2;
+  unsigned int remainder = N_updates % 2;
+  unsigned int length_2block = 2 * Dim;
+  unsigned int length_1block = 1 * Dim;
+
+  // Apply first 3*n_of_3blocks updates in n_of_3blocks blocks of 3 updates with Woodbury 3x3 kernel
+  if (n_of_2blocks > 0) {
+    for (unsigned int i = 0; i < n_of_2blocks; i++) {
+      double Updates_2block[length_2block];
+      unsigned int Updates_index_2block[2];
+      Updates_index_2block[0] = Updates_index[2 * i + 0];
+      Updates_index_2block[1] = Updates_index[2 * i + 1];
+      for (unsigned int j = 0; j < length_2block; j++) {
+        Updates_2block[j] = Updates[i * length_2block + j];
+      }
+      bool ok;
+      ok = WB2(Slater_inv, Dim, Updates_2block, Updates_index_2block);
+      if (!ok) { // Send the entire block to SM2
+        std::cerr << "Woodbury 2x2 kernel failed! Sending block to SM2" << std::endl;
+#ifdef DEBUG2
+        showMatrix2(Updates_2block, 2, Dim, "Updates_2block");
+        showMatrix2(Updates_index_2block, 1, 2, "Updates_index_2block");
+#endif
+        SM2(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block);
+      }
+    }
+  }
+
+  if (remainder == 1) { // Apply last remaining update with SM4
+    double Updates_1block[length_1block];
+    unsigned int Updates_index_1block[1];
+    Updates_index_1block[0] = Updates_index[2 * n_of_2blocks + 0];
+    for (unsigned int i = 0; i < length_1block; i++) {
+      Updates_1block[i] = Updates[n_of_2blocks * length_2block + i];
+    }
+    SM2(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block);
+  } else { // remainder == 0
+    // Nothing left to do.
+  }
+}
+
 extern "C" {
 void SMWB1_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
            double **linUpdates, unsigned int **Updates_index) {
   SMWB1(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
 }
+void SMWB2_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
+           double **linUpdates, unsigned int **Updates_index) {
+  SMWB2(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
+}
+void SMWB3_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
+           double **linUpdates, unsigned int **Updates_index) {
+  SMWB3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
+}
+void SMWB4_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
+           double **linUpdates, unsigned int **Updates_index) {
+  SMWB4(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
+}
 }

src/SM_Maponi.cpp

@@ -40,7 +40,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
 
   // Calculate the {y_{0,k}}
   for (k = 1; k < N_updates + 1; k++) {
-#ifdef DEBUG
+#ifdef DEBUG2
     std::cerr << "Compute y0k: " << std::endl;
     std::cerr << "ylk[0][" << k << "][:]";
     std::cerr << std::endl;
@@ -51,14 +51,14 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
                         Updates[(k - 1) * Dim + (j - 1)];
       }
     }
-#ifdef DEBUG
+#ifdef DEBUG2
     showVector(ylk[0][k], Dim, "");
 #endif
   }
 
   // Calculate the {y_{l,k}} from the {y_{0,k}}
   for (l = 0; l < N_updates; l++) {
-#ifdef DEBUG
+#ifdef DEBUG2
     std::cerr << "In outer compute-ylk-loop: l = " << l << std::endl;
     std::cerr << std::endl;
 #endif
@@ -69,7 +69,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
     // Select component and comp. bd-condition.
     component = Updates_index[p[l + 1] - 1];
     beta = 1 + ylk[l][p[l + 1]][component];
-#ifdef DEBUG
+#ifdef DEBUG2
     std::cerr << "p[l+1] = " << p[l + 1] << std::endl;
     std::cerr << "component = " << component << std::endl;
     std::cerr << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
@@ -83,7 +83,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
     double ibeta = 1.0 / beta;
 
 // Compute intermediate update to Slater_inv
-#ifdef DEBUG
+#ifdef DEBUG2
     std::cerr << "Compute intermediate update to Slater_inv" << std::endl;
     std::cerr << "component = " << component << std::endl;
     std::cerr << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
@@ -102,14 +102,14 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
     tmp = next;
     next = last;
     last = tmp;
-#ifdef DEBUG
+#ifdef DEBUG2
     showMatrix(last, Dim, "last");
 #endif
 
     // For given l != 0 compute the next {y_{l,k}}
     for (k = l + 2; k < N_updates + 1; k++) {
       alpha = ylk[l][p[k]][component] * ibeta;
-#ifdef DEBUG
+#ifdef DEBUG2
       std::cerr << "Inside k-loop: k = " << k << std::endl;
       std::cerr << "ylk[" << l + 1 << "][" << p[k] << "][:]" << std::endl;
       std::cerr << std::endl;
@@ -172,7 +172,7 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
 
   // Calculate the y_{0,k}  = S_0^{-1} u_k
   for (k = 1; k < N_updates + 1; k++) {
-#ifdef DEBUG
+#ifdef DEBUG2
     std::cerr << "Compute y0k: " << std::endl;
     std::cerr << "ylk[0][" << k << "][:]";
     std::cerr << std::endl;
@@ -183,14 +183,14 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
                         Updates[(k - 1) * Dim + (j - 1)];
       }
     }
-#ifdef DEBUG
+#ifdef DEBUG2
     showVector(ylk[0][k], Dim + 1, "");
 #endif
   }
 
   // Calculate the {y_{l,k}} from the {y_{0,k}}
   for (l = 0; l < N_updates; l++) {
-#ifdef DEBUG
+#ifdef DEBUG2
     std::cerr << "In outer compute-ylk-loop: l = " << l << std::endl;
     std::cerr << std::endl;
 #endif
@@ -201,7 +201,7 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
     // Select component and comp. bd-condition.
     component = Updates_index[p[l + 1] - 1];
     beta = 1 + ylk[l][p[l + 1]][component];
-#ifdef DEBUG
+#ifdef DEBUG2
     std::cerr << "p[l+1] = " << p[l + 1] << std::endl;
     std::cerr << "component = " << component << std::endl;
     std::cerr << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
@@ -222,7 +222,7 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
     double ibeta = 1.0 / beta;
 
 // Compute intermediate update to Slater_inv
-#ifdef DEBUG
+#ifdef DEBUG2
     std::cerr << "Compute intermediate update to Slater_inv" << std::endl;
     std::cerr << "component = " << component << std::endl;
     std::cerr << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
@@ -241,14 +241,14 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
     tmp = next;
     next = last;
     last = tmp;
-#ifdef DEBUG
+#ifdef DEBUG2
     showMatrix(last, Dim, "last");
 #endif
 
     // For given l != 0 compute the next {y_{l,k}}
     for (k = l + 2; k < N_updates + 1; k++) {
       alpha = ylk[l][p[k]][component] * ibeta;
-#ifdef DEBUG
+#ifdef DEBUG2
       std::cerr << "Inside k-loop: k = " << k << std::endl;
       std::cerr << "ylk[" << l + 1 << "][" << p[k] << "][:]";
       std::cerr << std::endl;

src/SM_Standard.cpp

@@ -6,7 +6,10 @@
 // Naïve Sherman Morrison
 void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
          double *Updates, unsigned int *Updates_index) {
+#ifdef DEBUG1
   std::cerr << "Called SM1 with " << N_updates << " updates" << std::endl;
+#endif
+
   double C[Dim];
   double D[Dim];
 
@@ -50,7 +53,9 @@ void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
 // http://hdl.handle.net/10919/52966
 void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
          double *Updates, unsigned int *Updates_index) {
+#ifdef DEBUG1
   std::cerr << "Called SM2 with " << N_updates << " updates" << std::endl;
+#endif
   double C[Dim];
   double D[Dim];
 
@@ -72,8 +77,11 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
     // Denominator
     double den = 1 + C[Updates_index[l] - 1];
     if (std::fabs(den) < threshold()) {
+#ifdef DEBUG1
       std::cerr << "Breakdown condition triggered at " << Updates_index[l]
                 << std::endl;
+      std::cerr << "Denominator = " << den << std::endl;
+#endif
 
       // U_l = U_l / 2 (do the split)
       for (unsigned int i = 0; i < Dim; i++) {

src/Woodbury.cpp

@@ -18,7 +18,9 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
       B := 1 + V * C,     2 x 2
       D := V * S^{-1},    2 x dim
   */
+ #ifdef DEBUG1
   std::cerr << "Called Woodbury 2x2 kernel" << std::endl;
+#endif
 
   // Construct V from Updates_index
   unsigned int V[2 * Dim]; // 2 x Dim matrix stored in row-major order
@@ -59,7 +61,10 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
   // Check if determinant of inverted matrix is not zero
   double det = Binv[0] * Binv[3] - Binv[1] * Binv[2];
   if (std::fabs(det) < threshold()) {
-    std::cerr << "Determinant approaching 0!" << std::endl;
+#ifdef DEBUG1
+    std::cerr << "Determinant too close to zero!" << std::endl;
+    std::cerr << "Determinant = " << det << std::endl;
+#endif
     return false;
   }
 
@@ -87,9 +92,10 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
       B := 1 + V * C,     3 x 3
       D := V * S^{-1},    3 x dim
   */
+#ifdef DEBUG1
   std::cerr << "Called Woodbury 3x3 kernel" << std::endl;
-
+#endif
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix2(Slater_inv, Dim, Dim, "Slater_inv BEFORE update");
   showMatrix2(Updates, 3, Dim, "Updates");
   showMatrix2(Updates_index, 1, 3, "Updates_index");
@@ -102,7 +108,7 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
   V[Dim + Updates_index[1] - 1] = 1;
   V[2 * Dim + Updates_index[2] - 1] = 1;
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix2(V, 3, Dim, "V");
 #endif
 
@@ -118,14 +124,14 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
     }
   }
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix2(C, Dim, 3, "C = S_inv * U");
 #endif
   // Compute D = V * S^{-1}
   double D[3 * Dim];
   matMul2(V, Slater_inv, D, 3, Dim, Dim);
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix2(D, 3, Dim, "D = V * S_inv");
 #endif
 
@@ -136,7 +142,7 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
   B[4] += 1;
   B[8] += 1;
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix2(B, 3, 3, "B = 1 + V * C");
 #endif
 
@@ -147,7 +153,7 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
         B[2] * (B[3] * B[7] - B[4] * B[6]);
   idet = 1.0 / det;
 
-#ifdef DEBUG 
+#ifdef DEBUG2 
   std::cerr << "Determinant of B = " << det << std::endl;
 #endif
 
@@ -161,7 +167,8 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
   Binv[7] = - ( B[0] * B[7] - B[6] * B[1] ) * idet;
   Binv[8] =   ( B[0] * B[4] - B[3] * B[1] ) * idet;
 
-#ifdef DEBUG
+#ifdef DEBUG2
+  std::cerr << "Conditioning number of B = " << condition1(B, Binv, 3) << std::endl;
   showMatrix2(Binv, 3, 3, "Binv");
 #endif
 
@@ -171,12 +178,15 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
         Binv[1] * (Binv[3] * Binv[8] - Binv[5] * Binv[6]) +
         Binv[2] * (Binv[3] * Binv[7] - Binv[4] * Binv[6]);
 
-#ifdef DEBUG
+#ifdef DEBUG2
   std::cerr << "Determinant of Binv = " << det << std::endl;
 #endif
 
   if (std::fabs(det) < threshold()) {
-    std::cerr << "Determinant approached 0!" << std::endl;
+#ifdef DEBUG1
+    std::cerr << "Determinant too close to zero!" << std::endl;
+    std::cerr << "Determinant = " << det << std::endl;
+#endif
     return false;
   }
 
@@ -184,7 +194,7 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
   double tmp[3 * Dim];
   matMul2(Binv, D, tmp, 3, 3, Dim);
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix2(tmp, 3, Dim, "tmp = Binv * D");
 #endif
 
@@ -192,7 +202,7 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
   double tmp2[Dim * Dim];
   matMul2(C, tmp, tmp2, Dim, 3, Dim);
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix2(tmp2, Dim, Dim, "tmp2 = C * tmp");
 #endif
 
@@ -201,7 +211,7 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
     Slater_inv[i] -= tmp2[i];
   }
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix2(Slater_inv, Dim, Dim, "Slater_inv AFTER update");
 #endif
   return true;

tests/run_test.sh

@@ -7,7 +7,7 @@
 ## Call: $ ./run_test.sh <{sm1|sm2|sm3|maponia3}> <start cycle> <stop cycle>
 ## Example: ./run_test.sh sm2 1 500
 
-TEST=test_h5
+TEST=test_h5.O2
 ALGO=$1
 START=$2
 STOP=$3

tests/test_h5.cpp

@@ -7,6 +7,7 @@
 #include "SMWB.hpp"
 
 using namespace H5;
+
 // #define DEBUG
 
 const H5std_string FILE_NAME("dataset.hdf5");
@@ -48,7 +49,7 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
   double *u = new double[nupdates * dim];
 
   /* Test */
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix(slater_inverse, dim, "OLD Inverse");
 #endif
 
@@ -62,11 +63,11 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
     }
   }
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix(slater_matrix, dim, "OLD Slater");
 #endif
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix(u, dim, "Updates");
 #endif
 
@@ -84,6 +85,12 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
     SM4(slater_inverse, dim, nupdates, u, col_update_index);
   } else if (version == "smwb1") {
     SMWB1(slater_inverse, dim, nupdates, u, col_update_index);
+  } else if (version == "smwb2") {
+    SMWB2(slater_inverse, dim, nupdates, u, col_update_index);
+  } else if (version == "smwb3") {
+    SMWB3(slater_inverse, dim, nupdates, u, col_update_index);
+  } else if (version == "smwb4") {
+    SMWB4(slater_inverse, dim, nupdates, u, col_update_index);
 #ifdef MKL
   } else if (version == "lapack") {
     memcpy(slater_inverse, slater_matrix, dim * dim * sizeof(double));
@@ -94,11 +101,11 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
     exit(1);
   }
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix(slater_matrix, dim, "NEW Slater");
 #endif
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix(slater_inverse, dim, "NEW Inverse");
 #endif
 
@@ -124,7 +131,7 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
   std::cout << "Residual = " << version << " " << cycle << " " << res_max << " "
             << res2 << std::endl;
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix(res, dim, "Result");
 #endif
 

tests/vfc_test_h5.cpp

@@ -89,11 +89,11 @@ int test_cycle(H5File file, int cycle, std::string version,
   double *u = new double[nupdates * dim];
 
   /* Test */
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix(slater_matrix, dim, "OLD Slater");
 #endif
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix(slater_inverse, dim, "OLD Inverse");
 #endif
 
@@ -121,11 +121,11 @@ int test_cycle(H5File file, int cycle, std::string version,
     exit(1);
   }
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix(slater_matrix, dim, "NEW Slater");
 #endif
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix(slater_inverse, dim, "NEW Inverse");
 #endif
 
@@ -136,7 +136,7 @@ int test_cycle(H5File file, int cycle, std::string version,
   double res2 = residual2(res, dim);
   double frob2 = norm_frobenius2(res, dim);
 
-#ifdef DEBUG
+#ifdef DEBUG2
   showMatrix(res, dim, "Result");
 #endif