Re-applied code formatting on C++ code with clang-format --style=llvm.

src/SM_Maponi.cpp

@@ -237,7 +237,10 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
             (i == j) - (j == component - 1) * ylk[l][p[l + 1]][i + 1] * ibeta;
       }
     }
-    matMul(Al, last, next, Dim); tmp = next; next = last; last = tmp;
+    matMul(Al, last, next, Dim);
+    tmp = next;
+    next = last;
+    last = tmp;
 #ifdef DEBUG
     showMatrix(last, Dim, "last");
 #endif

src/SM_Standard.cpp

@@ -173,7 +173,8 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
 }
 
 // Sherman Morrison, mix between SM3 + SM2
-// Leave zero denominators for later (SM3), and when none are left then split (SM2)
+// Leave zero denominators for later (SM3), and when none are left then split
+// (SM2)
 void SM4(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
          double *Updates, unsigned int *Updates_index) {
   std::cerr << "Called SM4 with " << N_updates << " updates" << std::endl;
@@ -237,27 +238,23 @@ void SM4(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
 }
 
 extern "C" {
-  void SM1_f(double **linSlater_inv, unsigned int *Dim,
-                  unsigned int *N_updates, double **linUpdates,
-                  unsigned int **Updates_index) {
+void SM1_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
+           double **linUpdates, unsigned int **Updates_index) {
   SM1(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
 }
 
-  void SM2_f(double **linSlater_inv, unsigned int *Dim,
-                  unsigned int *N_updates, double **linUpdates,
-                  unsigned int **Updates_index) {
+void SM2_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
+           double **linUpdates, unsigned int **Updates_index) {
   SM2(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
 }
 
-  void SM3_f(double **linSlater_inv, unsigned int *Dim,
-                  unsigned int *N_updates, double **linUpdates,
-                  unsigned int **Updates_index) {
+void SM3_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
+           double **linUpdates, unsigned int **Updates_index) {
   SM3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
 }
 
-  void SM4_f(double **linSlater_inv, unsigned int *Dim,
-                  unsigned int *N_updates, double **linUpdates,
-                  unsigned int **Updates_index) {
+void SM4_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
+           double **linUpdates, unsigned int **Updates_index) {
   SM4(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
 }
 }

tests/cMaponiA3_test_3x3_3.cpp

@@ -1,6 +1,6 @@
 // main.cpp
-#include "SM_Maponi.hpp"
 #include "SM_Helpers.hpp"
+#include "SM_Maponi.hpp"
 
 int main() {
 
@@ -10,7 +10,8 @@ int main() {
   // Declare, allocate all vectors and matrices and fill them with zeros
   unsigned int *Ar_index = new unsigned int[M];
   double *A = new double[M * M]; // The matrix to be inverted
-    double *A0 = new double[M*M]; // A diagonal matrix with the digonal elements of A
+  double *A0 =
+      new double[M * M]; // A diagonal matrix with the digonal elements of A
   double *Ar = new double[M * M];     // The update matrix
   double *A0_inv = new double[M * M]; // The inverse
 
@@ -24,9 +25,15 @@ int main() {
   }
 
   // Initialize A with M=3 and fill acc. to Eq. (17) from paper
-    A[0] = 1;    A[3] = 1;    A[6] = -1;
-    A[1] = 1;    A[4] = 1;    A[7] = 0;
-    A[2] = -1;   A[5] = 0;    A[8] = -1;
+  A[0] = 1;
+  A[3] = 1;
+  A[6] = -1;
+  A[1] = 1;
+  A[4] = 1;
+  A[7] = 0;
+  A[2] = -1;
+  A[5] = 0;
+  A[8] = -1;
 
   showMatrix(A, M, "A");
 
@@ -42,7 +49,8 @@ int main() {
     }
   }
 
-    // Define pointers dim and n_updates to use in Sherman-Morrison(...) function call
+  // Define pointers dim and n_updates to use in Sherman-Morrison(...) function
+  // call
   MaponiA3(A0_inv, M, M, Ar, Ar_index);
   showMatrix(A0_inv, M, "A0_inv");
 

tests/test_h5.cpp

@@ -1,9 +1,9 @@
-#include "hdf5/serial/hdf5.h"
 #include "hdf5/serial/H5Cpp.h"
+#include "hdf5/serial/hdf5.h"
 
+#include "SM_Helpers.hpp"
 #include "SM_Maponi.hpp"
 #include "SM_Standard.hpp"
-#include "SM_Helpers.hpp"
 
 using namespace H5;
 // #define DEBUG
@@ -55,7 +55,8 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
   for (j = 0; j < nupdates; j++) {
     for (i = 0; i < dim; i++) {
       col = col_update_index[j];
-      u[i + j*dim] = updates[i + j*dim] - slater_matrix[i*dim + (col - 1)];
+      u[i + j * dim] =
+          updates[i + j * dim] - slater_matrix[i * dim + (col - 1)];
       slater_matrix[i * dim + (col - 1)] = updates[i + j * dim];
     }
   }
@@ -99,14 +100,14 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
 
   double res_max = residual_max(res, dim);
   double res2 = residual_frobenius2(res, dim);
-  std::cout << "Residual = " << version << " " << cycle << " " << res_max << " " << res2 << std::endl;
+  std::cout << "Residual = " << version << " " << cycle << " " << res_max << " "
+            << res2 << std::endl;
 
 #ifdef DEBUG
   showMatrix(res, dim, "Result");
 #endif
 
-  delete [] res, updates, u, col_update_index,
-            slater_matrix, slater_inverse;
+  delete[] res, updates, u, col_update_index, slater_matrix, slater_inverse;
 
   return ok;
 }
@@ -114,7 +115,9 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
 int main(int argc, char **argv) {
   if (argc != 5) {
     std::cerr << "Execute from within 'datasets/'" << std::endl;
-    std::cerr << "usage: test_h5 <version> <start cycle> <stop cycle> <tolerance>" << std::endl;
+    std::cerr
+        << "usage: test_h5 <version> <start cycle> <stop cycle> <tolerance>"
+        << std::endl;
     return 1;
   }
   std::string version(argv[1]);
@@ -127,12 +130,9 @@ int main(int argc, char **argv) {
   for (int cycle = start_cycle; cycle < stop_cycle + 1; cycle++) {
     ok = test_cycle(file, cycle, version, tolerance);
     if (ok) {
-      std::cerr << "ok -- cycle " << std::to_string(cycle)
-      << std::endl;
-    }
-    else {
-      std::cerr << "failed -- cycle " << std::to_string(cycle)
-      << std::endl;
+      std::cerr << "ok -- cycle " << std::to_string(cycle) << std::endl;
+    } else {
+      std::cerr << "failed -- cycle " << std::to_string(cycle) << std::endl;
     }
   }
 

tests/vfc_test_h5.cpp

@@ -3,17 +3,16 @@
 // cycles in a CSV file, instead of accepting a start and an end cycle (which
 // makes it easier to select the exact cycles we are interested in with vfc_ci).
 
-#include <hdf5/serial/hdf5.h>
 #include <hdf5/serial/H5Cpp.h>
+#include <hdf5/serial/hdf5.h>
 
-#include <vector>
 #include <fstream>
 #include <sstream>
+#include <vector>
 
-
+#include "SM_Helpers.hpp"
 #include "SM_Maponi.hpp"
 #include "SM_Standard.hpp"
-#include "SM_Helpers.hpp"
 #include "vfc_probe.h"
 
 using namespace H5;
@@ -49,7 +48,8 @@ std::vector<int> get_cycles_list(std::string path) {
   return cycles_list;
 }
 
-int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes) {
+int test_cycle(H5File file, int cycle, std::string version,
+               vfc_probes *probes) {
 
   /* Read the data */
 
@@ -59,7 +59,8 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
   // being zero-padded. This is used when calling vfc_put_probe later on.
   std::string zero_padded_group = std::to_string(cycle);
   zero_padded_group = "cycle_" +
-  std::string(5 - zero_padded_group.length(), '0') + zero_padded_group;
+                      std::string(5 - zero_padded_group.length(), '0') +
+                      zero_padded_group;
 
   try {
     file.openGroup(group);
@@ -72,7 +73,6 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
   read_int(file, group + "/slater_matrix_dim", &dim);
   read_int(file, group + "/nupdates", &nupdates);
 
-
   double *slater_matrix = new double[dim * dim];
   read_double(file, group + "/slater_matrix", slater_matrix);
 
@@ -100,7 +100,8 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
   for (j = 0; j < nupdates; j++) {
     for (i = 0; i < dim; i++) {
       col = col_update_index[j];
-      u[i + j*dim] = updates[i + j*dim] - slater_matrix[i*dim + (col - 1)];
+      u[i + j * dim] =
+          updates[i + j * dim] - slater_matrix[i * dim + (col - 1)];
       slater_matrix[i * dim + (col - 1)] = updates[i + j * dim];
     }
   }
@@ -139,11 +140,11 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
   showMatrix(res, dim, "Result");
 #endif
 
-  vfc_put_probe(probes, &(zero_padded_group)[0], &("res_max_" + version)[0], res_max);
+  vfc_put_probe(probes, &(zero_padded_group)[0], &("res_max_" + version)[0],
+                res_max);
   vfc_put_probe(probes, &(zero_padded_group)[0], &("res2_" + version)[0], res2);
 
-  delete [] res, updates, u, col_update_index,
-            slater_matrix, slater_inverse;
+  delete[] res, updates, u, col_update_index, slater_matrix, slater_inverse;
 
   return ok;
 }
@@ -165,12 +166,9 @@ int main(int argc, char **argv) {
   for (int i = 0; i < cycles_list.size(); i++) {
     ok = test_cycle(file, cycles_list[i], version, &probes);
     if (ok) {
-      std::cout << "ok -- cycle " << std::to_string(i)
-      << std::endl;
-    }
-    else {
-      std::cerr << "failed -- cycle " << std::to_string(i)
-      << std::endl;
+      std::cout << "ok -- cycle " << std::to_string(i) << std::endl;
+    } else {
+      std::cerr << "failed -- cycle " << std::to_string(i) << std::endl;
     }
   }