Ran: clang-format --style=LLVM on *.cpp and *.hpp files.

include/SM_Helpers.hpp

@@ -1,9 +1,9 @@
 // SM_Helpers.hpp
 // Some usefull helper functions to support the Maponi algorithm.
+#include <cmath>
+#include <cstring>
 #include <iostream>
 #include <string>
-#include <cstring>
-#include <cmath>
 
 void Switch(unsigned int *p, unsigned int l, unsigned int lbar);
 
@@ -11,8 +11,7 @@ void selectLargestDenominator(unsigned int l, unsigned int N_updates,
                               unsigned int *Updates_index, unsigned int *p,
                               double ***ylk);
 
-template<typename T>
+template <typename T> void showScalar(T scalar, std::string name) {
-void showScalar(T scalar, std::string name) {
   std::cout << name << " = " << scalar << std::endl << std::endl;
 }
 
@@ -34,8 +33,7 @@ void showMatrix(T *matrix, unsigned int M, std::string name) {
     for (unsigned int j = 0; j < M; j++) {
       if (matrix[i * M + j] >= 0) {
         std::cout << "  " << matrix[i * M + j] << ",";
-            }
+      } else {
-            else {
         std::cout << " " << matrix[i * M + j] << ",";
       }
     }
@@ -45,8 +43,7 @@ void showMatrix(T *matrix, unsigned int M, std::string name) {
   std::cout << std::endl;
 }
 
-template<typename T>
+template <typename T> T *transpose(T *A, unsigned int M) {
-T *transpose(T *A, unsigned int M) {
   T *B = new T[M * M];
   for (unsigned int i = 0; i < M; i++) {
     for (unsigned int j = 0; j < M; j++) {
@@ -56,8 +53,7 @@ T *transpose(T *A, unsigned int M) {
   return B;
 }
 
-template<typename T>
+template <typename T> void matMul(T *A, T *B, T *C, unsigned int M) {
-void matMul(T *A, T *B, T *C, unsigned int M) {
   memset(C, 0, M * M * sizeof(T));
   for (unsigned int i = 0; i < M; i++) {
     for (unsigned int j = 0; j < M; j++) {
@@ -79,19 +75,17 @@ T1 *outProd(T1 *vec1, T2 *vec2, unsigned int M) {
   return C;
 }
 
-template<typename T>
+template <typename T> T matDet(T **A, unsigned int M) {
-T matDet(T **A, unsigned int M) {
   int det = 0, p, h, k, i, j;
   T **temp = new T *[M];
-    for (int i = 0; i < M; i++) temp[i] = new T[M];
+  for (int i = 0; i < M; i++)
+    temp[i] = new T[M];
   if (M == 1) {
     return A[0][0];
-    }
+  } else if (M == 2) {
-    else if(M == 2) {
     det = (A[0][0] * A[1][1] - A[0][1] * A[1][0]);
     return det;
-    }
+  } else {
-    else {
     for (p = 0; p < M; p++) {
       h = 0;
       k = 0;
@@ -115,12 +109,13 @@ T matDet(T **A, unsigned int M) {
   delete[] temp;
 }
 
-template<typename T>
+template <typename T> bool is_identity(T *A, unsigned int M, double tolerance) {
-bool is_identity(T *A, unsigned int M, double tolerance) {
   for (unsigned int i = 0; i < M; i++) {
     for (unsigned int j = 0; j < M; j++) {
-          if (i==j && fabs(A[i*M+j]-1) > tolerance) return false;
+      if (i == j && fabs(A[i * M + j] - 1) > tolerance)
-          if (i!=j && fabs(A[i*M+j]) > tolerance) return false;
+        return false;
+      if (i != j && fabs(A[i * M + j]) > tolerance)
+        return false;
     }
   }
   return true;

include/SM_MaponiA3.hpp

@@ -1,3 +1,2 @@
-void MaponiA3(double *Slater_inv, unsigned int Dim,
+void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
-              unsigned int N_updates, double *Updates,
+              double *Updates, unsigned int *Updates_index);
-              unsigned int *Updates_index);

include/SM_MaponiA3S.hpp

@@ -1,3 +1,2 @@
-void MaponiA3S(double *Slater_inv, unsigned int Dim,
+void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
-              unsigned int N_updates, double *Updates,
+               double *Updates, unsigned int *Updates_index);
-              unsigned int *Updates_index);

src/SM_Helpers.cpp

@@ -19,7 +19,8 @@ void selectLargestDenominator(unsigned int l, unsigned int N_updates,
     breakdown = abs(1 + ylk[l][index][component]);
 #ifdef DEBUG
     std::cout << "Inside selectLargestDenominator()" << std::endl;
-    std::cout << "breakdown = abs(1 + ylk[" << l << "][" << index << "][" << component << "]) = " << breakdown << std::endl;
+    std::cout << "breakdown = abs(1 + ylk[" << l << "][" << index << "]["
+              << component << "]) = " << breakdown << std::endl;
     std::cout << std::endl;
 #endif
     if (breakdown > max) {

src/SM_MaponiA3.cpp

@@ -6,9 +6,8 @@
 
 // #define DEBUG
 
-void MaponiA3(double *Slater_inv, unsigned int Dim,
+void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
-              unsigned int N_updates, double *Updates,
+              double *Updates, unsigned int *Updates_index) {
-              unsigned int *Updates_index) {
 
   /*
   DECLARE AND INITIALISE ARRAYS
@@ -35,8 +34,6 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
     }
   }
 
-
-
   /*
   START ALGORITHM
   */
@@ -50,8 +47,8 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
 #endif
     for (i = 1; i < Dim + 1; i++) {
       for (j = 1; j < Dim + 1; j++) {
-        ylk[0][k][i] += Slater_inv[(i-1)*Dim + (j-1)]
+        ylk[0][k][i] += Slater_inv[(i - 1) * Dim + (j - 1)] *
-                      * Updates[(k-1)*Dim + (j-1)];
+                        Updates[(k - 1) * Dim + (j - 1)];
       }
     }
 #ifdef DEBUG
@@ -75,7 +72,8 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
 #ifdef DEBUG
     std::cout << "p[l+1] = " << p[l + 1] << std::endl;
     std::cout << "component = " << component << std::endl;
-    std::cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "] = " << beta << std::endl;
+    std::cout << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
+              << "] = " << beta << std::endl;
     std::cout << std::endl;
 #endif
     if (fabs(beta) < 1e-3) {
@@ -86,14 +84,16 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
 #ifdef DEBUG
     std::cout << "Compute intermediate update to Slater_inv" << std::endl;
     std::cout << "component = " << component << std::endl;
-    std::cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "]" << std::endl;
+    std::cout << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
-    std::cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l+1] << "][:]" << std::endl;
+              << "]" << std::endl;
+    std::cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l + 1] << "][:]"
+              << std::endl;
     std::cout << std::endl;
 #endif
     for (i = 0; i < Dim; i++) {
       for (j = 0; j < Dim; j++) {
-        Al[i*Dim + j] = (i == j) - (j == component-1)
+        Al[i * Dim + j] =
-                      * ylk[l][p[l+1]][i + 1] / beta;
+            (i == j) - (j == component - 1) * ylk[l][p[l + 1]][i + 1] / beta;
       }
     }
     matMul(Al, last, next, Dim);
@@ -113,15 +113,12 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
       std::cout << std::endl;
 #endif
       for (i = 1; i < Dim + 1; i++) {
-        ylk[l+1][p[k]][i] = ylk[l][p[k]][i]
+        ylk[l + 1][p[k]][i] = ylk[l][p[k]][i] - alpha * ylk[l][p[l + 1]][i];
-                        - alpha * ylk[l][p[l+1]][i];
       }
     }
   }
   memcpy(Slater_inv, last, Dim * Dim * sizeof(double));
 
-
-
   /*
   CLEANUP MEMORY
   */
@@ -139,8 +136,6 @@ extern "C" {
 void MaponiA3_f(double **linSlater_inv, unsigned int *Dim,
                 unsigned int *N_updates, double **linUpdates,
                 unsigned int **Updates_index) {
-    MaponiA3(*linSlater_inv, *Dim,
+  MaponiA3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
-             *N_updates, *linUpdates,
-             *Updates_index);
 }
 }

src/SM_MaponiA3S.cpp

@@ -6,10 +6,8 @@
 
 #define DEBUG
 
-void MaponiA3S(double *Slater_inv, unsigned int Dim,
+void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
-              unsigned int N_updates, double *Updates,
+               double *Updates, unsigned int *Updates_index) {
-              unsigned int *Updates_index) {
-
   /*
   DECLARE AND INITIALISE ARRAYS
   */
@@ -35,8 +33,6 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim,
     }
   }
 
-
-
   /*
   START ALGORITHM
   */
@@ -50,8 +46,8 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim,
 #endif
     for (i = 1; i < Dim + 1; i++) {
       for (j = 1; j < Dim + 1; j++) {
-        ylk[0][k][i] += Slater_inv[(i-1)*Dim + (j-1)]
+        ylk[0][k][i] += Slater_inv[(i - 1) * Dim + (j - 1)] *
-                      * Updates[(k-1)*Dim + (j-1)];
+                        Updates[(k - 1) * Dim + (j - 1)];
       }
     }
 #ifdef DEBUG
@@ -75,7 +71,8 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim,
 #ifdef DEBUG
     std::cout << "p[l+1] = " << p[l + 1] << std::endl;
     std::cout << "component = " << component << std::endl;
-    std::cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "] = " << beta << std::endl;
+    std::cout << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
+              << "] = " << beta << std::endl;
     std::cout << std::endl;
 #endif
     if (fabs(beta) < 1e-3) {
@@ -86,14 +83,16 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim,
 #ifdef DEBUG
     std::cout << "Compute intermediate update to Slater_inv" << std::endl;
     std::cout << "component = " << component << std::endl;
-    std::cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "]" << std::endl;
+    std::cout << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
-    std::cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l+1] << "][:]" << std::endl;
+              << "]" << std::endl;
+    std::cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l + 1] << "][:]"
+              << std::endl;
     std::cout << std::endl;
 #endif
     for (i = 0; i < Dim; i++) {
       for (j = 0; j < Dim; j++) {
-        Al[i*Dim + j] = (i == j) - (j == component-1)
+        Al[i * Dim + j] =
-                      * ylk[l][p[l+1]][i + 1] / beta;
+            (i == j) - (j == component - 1) * ylk[l][p[l + 1]][i + 1] / beta;
       }
     }
     matMul(Al, last, next, Dim);
@@ -113,15 +112,12 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim,
       std::cout << std::endl;
 #endif
       for (i = 1; i < Dim + 1; i++) {
-        ylk[l+1][p[k]][i] = ylk[l][p[k]][i]
+        ylk[l + 1][p[k]][i] = ylk[l][p[k]][i] - alpha * ylk[l][p[l + 1]][i];
-                        - alpha * ylk[l][p[l+1]][i];
       }
     }
   }
   memcpy(Slater_inv, last, Dim * Dim * sizeof(double));
 
-
-
   /*
   CLEANUP MEMORY
   */
@@ -139,8 +135,6 @@ extern "C" {
 void MaponiA3S_f(double **linSlater_inv, unsigned int *Dim,
                  unsigned int *N_updates, double **linUpdates,
                  unsigned int **Updates_index) {
-    MaponiA3S(*linSlater_inv, *Dim,
+  MaponiA3S(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
-             *N_updates, *linUpdates,
-             *Updates_index);
 }
 }

src/SM_Standard.cpp

@@ -11,46 +11,38 @@ double threshold() {
 
 // Naïve Sherman Morrison
 void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
-         double *Updates, unsigned int *Updates_index)
+         double *Updates, unsigned int *Updates_index) {
-{
-
   std::cerr << "Called SM1 with " << N_updates << " updates" << std::endl;
   double C[Dim];
   double D[Dim];
 
   unsigned int l = 0;
   // For each update
-  while (l < N_updates)
+  while (l < N_updates) {
-  {
     // C = A^{-1} x U_l
-    for (unsigned int i = 0; i < Dim; i++)
+    for (unsigned int i = 0; i < Dim; i++) {
-    {
       C[i] = 0;
-      for (unsigned int j = 0; j < Dim; j++)
+      for (unsigned int j = 0; j < Dim; j++) {
-      {
         C[i] += Slater_inv[i * Dim + j] * Updates[l * Dim + j];
       }
     }
 
     // Denominator
     double den = 1 + C[Updates_index[l] - 1];
-    if (fabs(den) < threshold())
+    if (fabs(den) < threshold()) {
-    {
+      std::cerr << "Breakdown condition triggered at " << Updates_index[l]
-      std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl;
+                << std::endl;
     }
     double iden = 1 / den;
 
     // D = v^T x A^{-1}
-    for (unsigned int j = 0; j < Dim; j++)
+    for (unsigned int j = 0; j < Dim; j++) {
-    {
       D[j] = Slater_inv[(Updates_index[l] - 1) * Dim + j];
     }
 
     // A^{-1} = A^{-1} - C x D / den
-    for (unsigned int i = 0; i < Dim; i++)
+    for (unsigned int i = 0; i < Dim; i++) {
-    {
+      for (unsigned int j = 0; j < Dim; j++) {
-      for (unsigned int j = 0; j < Dim; j++)
-      {
         double update = C[i] * D[j] * iden;
         Slater_inv[i * Dim + j] -= update;
       }
@@ -63,9 +55,7 @@ void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
 // Sherman Morrison, with J. Slagel splitting
 // http://hdl.handle.net/10919/52966
 void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
-         double *Updates, unsigned int *Updates_index)
+         double *Updates, unsigned int *Updates_index) {
-{
-
   std::cerr << "Called SM2 with updates " << N_updates << std::endl;
   double C[Dim];
   double D[Dim];
@@ -76,27 +66,23 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
 
   unsigned int l = 0;
   // For each update
-  while (l < N_updates)
+  while (l < N_updates) {
-  {
     // C = A^{-1} x U_l
-    for (unsigned int i = 0; i < Dim; i++)
+    for (unsigned int i = 0; i < Dim; i++) {
-    {
       C[i] = 0;
-      for (unsigned int j = 0; j < Dim; j++)
+      for (unsigned int j = 0; j < Dim; j++) {
-      {
         C[i] += Slater_inv[i * Dim + j] * Updates[l * Dim + j];
       }
     }
 
     // Denominator
     double den = 1 + C[Updates_index[l] - 1];
-    if (fabs(den) < threshold())
+    if (fabs(den) < threshold()) {
-    {
+      std::cerr << "Breakdown condition triggered at " << Updates_index[l]
-      std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl;
+                << std::endl;
 
       // U_l = U_l / 2 (do the split)
-      for (unsigned int j = 0; j < Dim; j++)
+      for (unsigned int j = 0; j < Dim; j++) {
-      {
         later_updates[later * Dim + j] = Updates[l * Dim + j] / 2.0;
         C[j] /= 2.0;
       }
@@ -108,16 +94,13 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
     double iden = 1 / den;
 
     // D = v^T x A^{-1}
-    for (unsigned int j = 0; j < Dim; j++)
+    for (unsigned int j = 0; j < Dim; j++) {
-    {
       D[j] = Slater_inv[(Updates_index[l] - 1) * Dim + j];
     }
 
     // A^{-1} = A^{-1} - C x D / den
-    for (unsigned int i = 0; i < Dim; i++)
+    for (unsigned int i = 0; i < Dim; i++) {
-    {
+      for (unsigned int j = 0; j < Dim; j++) {
-      for (unsigned int j = 0; j < Dim; j++)
-      {
         double update = C[i] * D[j] * iden;
         Slater_inv[i * Dim + j] -= update;
       }
@@ -125,17 +108,14 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
     l += 1;
   }
 
-  if (later > 0)
+  if (later > 0) {
-  {
     SM2(Slater_inv, Dim, later, later_updates, later_index);
   }
 }
 
 // Sherman Morrison, leaving zero denominators for later
 void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
-         double *Updates, unsigned int *Updates_index)
+         double *Updates, unsigned int *Updates_index) {
-{
-
   std::cerr << "Called SM3 with updates " << N_updates << std::endl;
   double C[Dim];
   double D[Dim];
@@ -146,26 +126,22 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
 
   unsigned int l = 0;
   // For each update
-  while (l < N_updates)
+  while (l < N_updates) {
-  {
     // C = A^{-1} x U_l
-    for (unsigned int i = 0; i < Dim; i++)
+    for (unsigned int i = 0; i < Dim; i++) {
-    {
       C[i] = 0;
-      for (unsigned int j = 0; j < Dim; j++)
+      for (unsigned int j = 0; j < Dim; j++) {
-      {
         C[i] += Slater_inv[i * Dim + j] * Updates[l * Dim + j];
       }
     }
 
     // Denominator
     double den = 1 + C[Updates_index[l] - 1];
-    if (fabs(den) < threshold())
+    if (fabs(den) < threshold()) {
-    {
+      std::cerr << "Breakdown condition triggered at " << Updates_index[l]
-      std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl;
+                << std::endl;
 
-      for (unsigned int j = 0; j < Dim; j++)
+      for (unsigned int j = 0; j < Dim; j++) {
-      {
         later_updates[later * Dim + j] = Updates[l * Dim + j];
       }
       later_index[later] = Updates_index[l];
@@ -176,16 +152,13 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
     double iden = 1 / den;
 
     // D = v^T x A^{-1}
-    for (unsigned int j = 0; j < Dim; j++)
+    for (unsigned int j = 0; j < Dim; j++) {
-    {
       D[j] = Slater_inv[(Updates_index[l] - 1) * Dim + j];
     }
 
     // A^{-1} = A^{-1} - C x D / den
-    for (unsigned int i = 0; i < Dim; i++)
+    for (unsigned int i = 0; i < Dim; i++) {
-    {
+      for (unsigned int j = 0; j < Dim; j++) {
-      for (unsigned int j = 0; j < Dim; j++)
-      {
         double update = C[i] * D[j] * iden;
         Slater_inv[i * Dim + j] -= update;
       }
@@ -193,8 +166,7 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
     l += 1;
   }
 
-  if (later > 0)
+  if (later > 0) {
-  {
     SM3(Slater_inv, Dim, later, later_updates, later_index);
   }
 }