Merge pull request #43 from fmgjcoppens/woodbury

Woodbury cleanup
2024-12-25 13:53:56 +01:00 · 2021-06-21 14:44:05 +02:00 · 2021-06-21 14:44:05 +02:00 · a4397f1496
commit a4397f1496
parent 4b34fd7e17 837e160f17
11 changed files with 332 additions and 49 deletions
--- a/2
+++ b/2
@ -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++
--- a/include/Helpers.hpp
+++ b/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
--- a/include/SMWB.hpp
+++ b/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);
--- a/src/Helpers.cpp
+++ b/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;
@ -58,4 +58,4 @@ lapack_int inverse(double *A, unsigned n) {
  ret = LAPACKE_dgetri(LAPACK_COL_MAJOR, n, A, n, ipiv);
  return ret;
 }
-#endif
+#endif
--- a/src/SMWB.cpp
+++ b/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);
+}
 }
--- a/src/SM_Maponi.cpp
+++ b/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;
--- a/src/SM_Standard.cpp
+++ b/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++) {
--- a/src/Woodbury.cpp
+++ b/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;
-
-#ifdef DEBUG
+#endif
+#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;
--- a/tests/run_test.sh
+++ b/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
--- a/tests/test_h5.cpp
+++ b/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

--- a/tests/vfc_test_h5.cpp
+++ b/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