- Optimize WB3 by inlining matmuls and simplifying copies

- Occasional code restyling with 'clang-formant --style=LLVM'.

include/Helpers.hpp

@@ -98,7 +98,8 @@ template <typename T> void matMul(T *A, T *B, T *C, unsigned int M) {
 }
 
 template <typename T1, typename T2, typename T3>
-void matMul2(T1 *A, T2 *B, T3 *C, unsigned int M, unsigned int N, unsigned int P) {
+void matMul2(T1 *A, T2 *B, T3 *C, unsigned int M, unsigned int N,
+             unsigned int P) {
   for (unsigned int i = 0; i < M; i++) {
     for (unsigned int j = 0; j < P; j++) {
       C[i * P + j] = 0;
@@ -265,7 +266,6 @@ template <typename T> T residual_frobenius2(T *A, unsigned int Dim) {
   return res;
 }
 
-
 template <typename T> T residual2(T *A, unsigned int Dim) {
   double res = 0.0;
   for (unsigned int i = 0; i < Dim; i++) {

include/SMWB.hpp

@@ -1,7 +1,8 @@
 // Sherman-Morrison-Woodbury kernel 1
 // WB2, WB3, SM2 mixing scheme
-void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
+void SMWB1(double *Slater_inv, const unsigned int Dim,
-         double *Updates, unsigned int *Updates_index);
+           const unsigned int N_updates, double *Updates,
+           unsigned int *Updates_index);
 
 // // Sherman-Morrison-Woodbury kernel 2
 // // WB2, WB3, SM3 mixing scheme
@@ -15,5 +16,6 @@ void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
 
 // Sherman-Morrison-Woodbury kernel 4
 // WB2, SM2 mixing scheme
-void SMWB4(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
+void SMWB4(double *Slater_inv, const unsigned int Dim,
-         double *Updates, unsigned int *Updates_index);
+           const unsigned int N_updates, double *Updates,
+           unsigned int *Updates_index);

include/SM_Standard.hpp

@@ -8,7 +8,9 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
          double *Updates, unsigned int *Updates_index);
 
 void SM2star(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
-         double *Updates, unsigned int *Updates_index, double *later_updates, unsigned int* later_index, unsigned int *later);
+             double *Updates, unsigned int *Updates_index,
+             double *later_updates, unsigned int *later_index,
+             unsigned int *later);
 
 // Sherman Morrison, leaving zero denominators for later
 void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,

include/Woodbury.hpp

@@ -1,7 +1,7 @@
 // Woodbury 2x2 kernel
-bool WB2(double *Slater_inv, unsigned int Dim,
+bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
-         double *Updates, unsigned int *Updates_index);
+         unsigned int *Updates_index);
 
 // Woodbury 3x3 kernel
-bool WB3(double *Slater_inv, unsigned int Dim,
+bool WB3(double *Slater_inv, unsigned int Dim, double *Updates,
-         double *Updates, unsigned int *Updates_index);
+         unsigned int *Updates_index);

src/SMWB.cpp

@@ -1,16 +1,19 @@
 #include "SMWB.hpp"
+#include "Helpers.hpp"
 #include "SM_Standard.hpp"
 #include "Woodbury.hpp"
-#include "Helpers.hpp"
 
 // #define DEBUG1
 // #define DEBUG2
 
 // Sherman-Morrison-Woodbury kernel 1
 // WB2, WB3, SM2 mixing scheme
-void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index) {
+void SMWB1(double *Slater_inv, const unsigned int Dim,
+           const 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;
+  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
@@ -21,7 +24,8 @@ 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;
 
-  // Apply first 3*n_of_3blocks updates in n_of_3blocks blocks of 3 updates with Woodbury 3x3 kernel
+  // Apply first 3*n_of_3blocks updates in n_of_3blocks blocks of 3 updates with
+  // Woodbury 3x3 kernel
   double later_updates[Dim * N_updates];
   unsigned int later_index[N_updates];
   unsigned int later = 0;
@@ -33,49 +37,57 @@ void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double
       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;
+        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
         unsigned int l = 0;
-        SM2star(Slater_inv, Dim, 3, Updates_3block, Updates_index_3block, later_updates + (Dim * later), later_index + later, &l);
+        SM2star(Slater_inv, Dim, 3, Updates_3block, Updates_index_3block,
+                later_updates + (Dim * later), later_index + later, &l);
         later = later + l;
       }
     }
   }
 
-  if (remainder == 2) { // Apply last remaining block of 2 updates with Woodbury 2x2 kernel
+  if (remainder ==
+      2) { // Apply last remaining block of 2 updates with Woodbury 2x2 kernel
     double *Updates_2block = &Updates[n_of_3blocks * length_3block];
     unsigned int *Updates_index_2block = &Updates_index[3 * n_of_3blocks];
     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;
+      std::cerr << "Woodbury 2x2 kernel failed! Sending block to SM2"
+                << std::endl;
 #endif
       unsigned int l = 0;
-      SM2star(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block, later_updates+(Dim * later), later_index + later, &l);
+      SM2star(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block,
+              later_updates + (Dim * later), later_index + later, &l);
       later = later + l;
     }
   } else if (remainder == 1) { // Apply last remaining update with SM2
     double *Updates_1block = &Updates[n_of_3blocks * length_3block];
     unsigned int *Updates_index_1block = &Updates_index[3 * n_of_3blocks];
     unsigned int l = 0;
-    SM2star(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block, later_updates+(Dim * later), later_index + later, &l);
+    SM2star(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block,
+            later_updates + (Dim * later), later_index + later, &l);
     later = later + l;
   }
 
   if (later > 0) {
     SM2(Slater_inv, Dim, later, later_updates, later_index);
   }
-
 }
 
 // Sherman-Morrison-Woodbury kernel 4
 // WB2, SM2 mixing scheme
-void SMWB4(double *Slater_inv, const unsigned int Dim, const unsigned int N_updates, double *Updates, unsigned int *Updates_index) {
+void SMWB4(double *Slater_inv, const unsigned int Dim,
+           const 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;
+  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
@@ -85,7 +97,8 @@ void SMWB4(double *Slater_inv, const unsigned int Dim, const unsigned int N_upda
   unsigned int length_2block = 2 * Dim;
   unsigned int length_1block = 1 * Dim;
 
-  // Apply first 2*n_of_2blocks updates in n_of_2blocks blocks of 2 updates with Woodbury 2x2 kernel
+  // Apply first 2*n_of_2blocks updates in n_of_2blocks blocks of 2 updates with
+  // Woodbury 2x2 kernel
   double later_updates[Dim * N_updates];
   unsigned int later_index[N_updates];
   unsigned int later = 0;
@@ -97,14 +110,16 @@ void SMWB4(double *Slater_inv, const unsigned int Dim, const unsigned int N_upda
       ok = WB2(Slater_inv, Dim, Updates_2block, Updates_index_2block);
       if (!ok) { // Send the entire block to SM2
 #ifdef DEBUG1
-        std::cerr << "Woodbury 2x2 kernel failed! Sending block to SM2star" << std::endl;
+        std::cerr << "Woodbury 2x2 kernel failed! Sending block to SM2star"
+                  << std::endl;
 #endif
 #ifdef DEBUG2
         showMatrix2(Updates_2block, 2, Dim, "Updates_2block");
         showMatrix2(Updates_index_2block, 1, 2, "Updates_index_2block");
 #endif
         unsigned int l = 0;
-        SM2star(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block, later_updates + (Dim * later), later_index + later, &l);
+        SM2star(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block,
+                later_updates + (Dim * later), later_index + later, &l);
         later = later + l;
       }
     }
@@ -114,14 +129,14 @@ void SMWB4(double *Slater_inv, const unsigned int Dim, const unsigned int N_upda
     double *Updates_1block = &Updates[n_of_2blocks * length_2block];
     unsigned int *Updates_index_1block = &Updates_index[2 * n_of_2blocks];
     unsigned int l = 0;
-        SM2star(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block, later_updates + (Dim * later), later_index + later, &l);
+    SM2star(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block,
+            later_updates + (Dim * later), later_index + later, &l);
     later = later + l;
   }
 
   if (later > 0) {
     SM2(Slater_inv, Dim, later, later_updates, later_index);
   }
-
 }
 
 extern "C" {

src/SM_Standard.cpp

@@ -123,7 +123,9 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
 // Sherman Morrison, with J. Slagel splitting
 // http://hdl.handle.net/10919/52966
 void SM2star(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
-         double *Updates, unsigned int *Updates_index, double *later_updates, unsigned int* later_index, unsigned int *later) {
+             double *Updates, unsigned int *Updates_index,
+             double *later_updates, unsigned int *later_index,
+             unsigned int *later) {
 #ifdef DEBUG1
   std::cerr << "Called SM2* with " << N_updates << " updates" << std::endl;
 #endif
@@ -179,7 +181,6 @@ void SM2star(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
   }
 }
 
-
 // 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) {

src/Woodbury.cpp

@@ -52,7 +52,8 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
   double det = B[0] * B[3] - B[1] * B[2];
   if (std::fabs(det) < threshold()) {
 #ifdef DEBUG1
-    std::cerr << "Determinant too close to zero! No inverse found." << std::endl;
+    std::cerr << "Determinant too close to zero! No inverse found."
+              << std::endl;
     std::cerr << "Determinant = " << det << std::endl;
 #endif
     return false;
@@ -96,23 +97,10 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
 #ifdef DEBUG1
   std::cerr << "Called Woodbury 3x3 kernel" << std::endl;
 #endif
-#ifdef DEBUG2
-  showMatrix2(Slater_inv, Dim, Dim, "Slater_inv BEFORE update");
-  showMatrix2(Updates, 3, Dim, "Updates");
-  showMatrix2(Updates_index, 1, 3, "Updates_index");
-#endif
 
-  // Compute D = V * S^{-1}
+  const unsigned int row1 = (Updates_index[0] - 1);
-  double D[3 * Dim];
+  const unsigned int row2 = (Updates_index[1] - 1);
-  unsigned int row1, row2, row3;
+  const unsigned int row3 = (Updates_index[2] - 1);
-  row1 = Updates_index[0] - 1;
-  row2 = Updates_index[1] - 1;
-  row3 = Updates_index[2] - 1;
-  for (unsigned int i = 0; i < Dim; i++) {
-    D[i] = Slater_inv[row1 * Dim + i];
-    D[Dim + i] = Slater_inv[row2 * Dim + i];
-    D[2 * Dim + i] = Slater_inv[row3 * Dim + i];
-  }
 
   // Compute C = S_inv * U  !! NON-STANDARD MATRIX MULTIPLICATION BECAUSE
   // OF LAYOUT OF 'Updates' !!
@@ -128,9 +116,6 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
 
 #ifdef DEBUG2
   showMatrix2(C, Dim, 3, "C = S_inv * U");
-#endif
-
-#ifdef DEBUG2
   showMatrix2(D, 3, Dim, "D = V * S_inv");
 #endif
 
@@ -154,14 +139,14 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
   // Check if determinant of B is not too close to zero
   double det;
   det = B[0] * (B[4] * B[8] - B[5] * B[7]) -
-        B[1] * (B[3] * B[8] - B[5] * B[6]) +
+        B[1] * (B[3] * B[8] - B[5] * B[6]) + B[2] * (B[3] * B[7] - B[4] * B[6]);
-        B[2] * (B[3] * B[7] - B[4] * B[6]);
 #ifdef DEBUG2
   std::cerr << "Determinant of B = " << det << std::endl;
 #endif
   if (std::fabs(det) < threshold()) {
 #ifdef DEBUG1
-    std::cerr << "Determinant too close to zero! No inverse found." << std::endl;
+    std::cerr << "Determinant too close to zero! No inverse found."
+              << std::endl;
     std::cerr << "Determinant = " << det << std::endl;
 #endif
     return false;
@@ -180,29 +165,32 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
   Binv[8] = (B[0] * B[4] - B[3] * B[1]) * idet;
 
 #ifdef DEBUG2
-  std::cerr << "Conditioning number of B = " << condition1(B, Binv, 3) << std::endl;
+  std::cerr << "Conditioning number of B = " << condition1(B, Binv, 3)
+            << std::endl;
   showMatrix2(Binv, 3, 3, "Binv");
 #endif
 
-  // Compute B^{-1} x D
+  // Compute tmp = B^{-1} x (V.S^{-1})
   double tmp[3 * Dim];
-  matMul2(Binv, D, tmp, 3, 3, Dim);
+  for (unsigned int i = 0; i < 3; i++) {
+    for (unsigned int j = 0; j < Dim; j++) {
+      tmp[i * Dim + j] = Binv[i * 3] * Slater_inv[row1 * Dim + j];
+      tmp[i * Dim + j] += Binv[i * 3 + 1] * Slater_inv[row2 * Dim + j];
+      tmp[i * Dim + j] += Binv[i * 3 + 2] * Slater_inv[row3 * Dim + j];
+    }
+  }
 
 #ifdef DEBUG2
   showMatrix2(tmp, 3, Dim, "tmp = Binv * D");
 #endif
 
-  // Compute C x B^{-1} x D
+  // Compute (S + U V)^{-1} = S^{-1} - C x tmp
-  double tmp2[Dim * Dim];
+  for (unsigned int i = 0; i < Dim; i++) {
-  matMul2(C, tmp, tmp2, Dim, 3, Dim);
+    for (unsigned int j = 0; j < Dim; j++) {
-
+      Slater_inv[i * Dim + j] -= C[i * 3] * tmp[j];
-#ifdef DEBUG2
+      Slater_inv[i * Dim + j] -= C[i * 3 + 1] * tmp[Dim + j];
-  showMatrix2(tmp2, Dim, Dim, "tmp2 = C * tmp");
+      Slater_inv[i * Dim + j] -= C[i * 3 + 2] * tmp[2 * Dim + j];
-#endif
+    }
-
-  // Compute (S + U V)^{-1} = S^{-1} - C B^{-1} D
-  for (unsigned int i = 0; i < Dim * Dim; i++) {
-    Slater_inv[i] -= tmp2[i];
   }
 
 #ifdef DEBUG2

tests/fnu_test_h5.cpp

@@ -2,10 +2,10 @@
 #include "hdf5/serial/hdf5.h"
 
 #include "Helpers.hpp"
+#include "SMWB.hpp"
 #include "SM_Maponi.hpp"
 #include "SM_Standard.hpp"
 #include "Woodbury.hpp"
-#include "SMWB.hpp"
 #include <fstream>
 #include <vector>
 
@@ -86,48 +86,57 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
   double *slater_inverse_nonpersistent = new double[dim * dim];
   if (version == "sm1") {
     for (unsigned int i = 0; i < repetition_number; i++) {
-      std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
+      std::memcpy(slater_inverse_nonpersistent, slater_inverse,
+                  dim * dim * sizeof(double));
       SM1(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
     }
   } else if (version == "sm2") {
     for (unsigned int i = 0; i < repetition_number; i++) {
-      std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
+      std::memcpy(slater_inverse_nonpersistent, slater_inverse,
+                  dim * dim * sizeof(double));
       SM2(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
     }
   } else if (version == "sm3") {
     for (unsigned int i = 0; i < repetition_number; i++) {
-      std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
+      std::memcpy(slater_inverse_nonpersistent, slater_inverse,
+                  dim * dim * sizeof(double));
       SM3(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
     }
   } else if (version == "sm4") {
     for (unsigned int i = 0; i < repetition_number; i++) {
-      std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
+      std::memcpy(slater_inverse_nonpersistent, slater_inverse,
+                  dim * dim * sizeof(double));
       SM4(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
     }
   } else if (version == "wb2") {
     for (unsigned int i = 0; i < repetition_number; i++) {
-      std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
+      std::memcpy(slater_inverse_nonpersistent, slater_inverse,
+                  dim * dim * sizeof(double));
       WB2(slater_inverse_nonpersistent, dim, u, col_update_index);
     }
   } else if (version == "wb3") {
     for (unsigned int i = 0; i < repetition_number; i++) {
-      std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
+      std::memcpy(slater_inverse_nonpersistent, slater_inverse,
+                  dim * dim * sizeof(double));
       WB3(slater_inverse_nonpersistent, dim, u, col_update_index);
     }
   } else if (version == "smwb1") {
     for (unsigned int i = 0; i < repetition_number; i++) {
-      std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
+      std::memcpy(slater_inverse_nonpersistent, slater_inverse,
+                  dim * dim * sizeof(double));
       SMWB1(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
     }
   } else if (version == "smwb4") {
     for (unsigned int i = 0; i < repetition_number; i++) {
-      std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
+      std::memcpy(slater_inverse_nonpersistent, slater_inverse,
+                  dim * dim * sizeof(double));
       SMWB4(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
     }
 #ifdef MKL
   } else if (version == "lapack") {
     for (unsigned int i = 0; i < repetition_number; i++) {
-      std::memcpy(slater_inverse_nonpersistent, slater_matrix, dim * dim * sizeof(double));
+      std::memcpy(slater_inverse_nonpersistent, slater_matrix,
+                  dim * dim * sizeof(double));
       inverse(slater_inverse_nonpersistent, dim);
     }
 #endif // MKL
@@ -135,7 +144,8 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
     std::cerr << "Unknown version " << version << std::endl;
     exit(1);
   }
-  std::memcpy(slater_inverse, slater_inverse_nonpersistent, dim * dim * sizeof(double));
+  std::memcpy(slater_inverse, slater_inverse_nonpersistent,
+              dim * dim * sizeof(double));
   delete[] slater_inverse_nonpersistent;
 #else //  No performance measurements repetition
   if (version == "maponia3") {
@@ -210,8 +220,7 @@ int main(int argc, char **argv) {
 #else
   if (argc != 4) {
     std::cerr << "Execute from within 'datasets/'" << std::endl;
-    std::cerr
+    std::cerr << "usage: test_h5 <version> <cycle file> <tolerance>"
-        << "usage: test_h5 <version> <cycle file> <tolerance>"
               << std::endl;
     return 1;
   }
@@ -221,7 +230,8 @@ int main(int argc, char **argv) {
   std::ifstream cyclefile(cyclefile_name);
   std::vector<int> cycles;
   unsigned int cycle;
-  while (cyclefile >> cycle) cycles.push_back(cycle);
+  while (cyclefile >> cycle)
+    cycles.push_back(cycle);
   double tolerance = std::stod(argv[3]);
   H5File file(FILE_NAME, H5F_ACC_RDONLY);
 

tests/test_h5.cpp

@@ -2,10 +2,10 @@
 #include "hdf5/serial/hdf5.h"
 
 #include "Helpers.hpp"
+#include "SMWB.hpp"
 #include "SM_Maponi.hpp"
 #include "SM_Standard.hpp"
 #include "Woodbury.hpp"
-#include "SMWB.hpp"
 
 #define PERF
 
@@ -82,11 +82,14 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
   std::cout << "# of reps. = " << repetition_number << std::endl;
   double *slater_inverse_nonpersistent = new double[dim * dim];
   for (unsigned int i = 0; i < repetition_number; i++) {
-    std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
+    std::memcpy(slater_inverse_nonpersistent, slater_inverse,
+                dim * dim * sizeof(double));
     if (version == "maponia3") {
-      MaponiA3(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
+      MaponiA3(slater_inverse_nonpersistent, dim, nupdates, u,
+               col_update_index);
     } else if (version == "maponia3s") {
-      MaponiA3S(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
+      MaponiA3S(slater_inverse_nonpersistent, dim, nupdates, u,
+                col_update_index);
     } else if (version == "sm1") {
       SM1(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
     } else if (version == "sm2") {
@@ -102,14 +105,17 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
     } else if (version == "smwb1") {
       SMWB1(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
       // } else if (version == "smwb2") {
-    //   SMWB2(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
+      //   SMWB2(slater_inverse_nonpersistent, dim, nupdates, u,
+      //   col_update_index);
       // } else if (version == "smwb3") {
-    //   SMWB3(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
+      //   SMWB3(slater_inverse_nonpersistent, dim, nupdates, u,
+      //   col_update_index);
     } else if (version == "smwb4") {
       SMWB4(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
 #ifdef MKL
     } else if (version == "lapack") {
-      memcpy(slater_inverse_nonpersistent, slater_matrix, dim * dim * sizeof(double));
+      memcpy(slater_inverse_nonpersistent, slater_matrix,
+             dim * dim * sizeof(double));
       inverse(slater_inverse_nonpersistent, dim);
 #endif // MKL
     } else {
@@ -117,7 +123,8 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
       exit(1);
     }
   }
-  std::memcpy(slater_inverse, slater_inverse_nonpersistent, dim * dim * sizeof(double));
+  std::memcpy(slater_inverse, slater_inverse_nonpersistent,
+              dim * dim * sizeof(double));
   delete[] slater_inverse_nonpersistent;
 #else
   if (version == "maponia3") {

tests/vfc_test_h5.cpp

@@ -174,9 +174,7 @@ int main(int argc, char **argv) {
       } else {
         std::cerr << "failed -- cycle " << std::to_string(i) << std::endl;
       }
-
     }
-
   }
 
   vfc_dump_probes(&probes);

tools/restyle.sh

@@ -11,5 +11,5 @@ fi
 
 for ext in c cc cpp h hpp
 do
-    find $SMROOT -type f -iname "*.${ext}" -exec echo "$FORMATER $STYLE" {} \;
+    find $SMROOT -type f -iname "*.${ext}" -exec $FORMATER $STYLE {} \;
 done