Merge pull request #20 from fmgjcoppens/tmp

- Moved transposing of Slater_inv to HDF5 conversion tool and removed…

Makefile

@@ -1,6 +1,6 @@
 ## Compilers
 ARCH =
-CXX = clang++
+CXX = clang++-7
 FC = flang-7
 H5CXX = h5c++
 

src/SM_MaponiA3.cpp

@@ -103,8 +103,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
     cout << endl;
     #endif
     if (fabs(beta) < 1e-6) {
-      cout << "Break-down occured. Exiting..." << endl;
-      exit(1);
+      cerr << "Break-down occured." << endl;
     }
 
     // Compute intermediate update to Slater_inv

src/SM_Standard.cpp

@@ -113,7 +113,7 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
 void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
         double *Updates, unsigned int *Updates_index) {
 
-  std::cerr << "Called SM2 with updates " << N_updates << std::endl;
+  std::cerr << "Called SM3 with updates " << N_updates << std::endl;
   double C[Dim];
   double D[Dim];
 

tests/test_internal_h5.cpp

@@ -10,8 +10,18 @@
 using namespace H5;
 // #define DEBUG
 
-const H5std_string FILE_NAME( "datasets.hdf5" );
+const H5std_string FILE_NAME( "dataset.hdf5" );
 
+double residual_max(double * A, unsigned int Dim) {
+  double max= 0.0;
+  for (unsigned int i = 0; i < Dim; i++) {
+    for (unsigned int j = 0; j < Dim; j++) {
+      double delta = (A[i * Dim + j] - (i == j));
+      if (delta > max) max = delta;
+    }
+  }
+  return max;
+}
 
 double residual2(double * A, unsigned int Dim) {
   double res = 0.0;
@@ -51,7 +61,7 @@ int test_cycle(H5File file, int cycle, std::string version) {
 
   double * slater_inverse = new double[dim*dim];
   read_double(file, group + "/slater_inverse", slater_inverse);
-  slater_inverse = transpose(slater_inverse, dim);
+  //slater_inverse = transpose(slater_inverse, dim);
 
   unsigned int * col_update_index = new unsigned int[nupdates];
   read_int(file, group + "/col_update_index", col_update_index);
@@ -91,7 +101,6 @@ int test_cycle(H5File file, int cycle, std::string version) {
     exit(1);
   }
 
-
 #ifdef DEBUG
   showMatrix(slater_matrix, dim, "NEW Slater");
 #endif
@@ -104,8 +113,9 @@ int test_cycle(H5File file, int cycle, std::string version) {
   matMul(slater_matrix, slater_inverse, res, dim);
   bool ok = is_identity(res, dim, 1e-3);
 
+  double res_max = residual_max(res, dim);
   double res2 = residual2(res, dim);
-  std::cout << "Residual = " << version << " " << cycle << " " << res2 << std::endl;
+  std::cout << "Residual = " << version << " " << cycle << " " << res_max << " " << res2 << std::endl;
 
 #ifdef DEBUG
   showMatrix(res, dim, "Result");

tools/convert-to-h5.py

@@ -6,8 +6,8 @@ def rl(rf):
     return " ".join(rf.readline().split())
 
 
-with h5py.File('datasets.hdf5', 'w') as f:
-    with open('datasets.dat', 'r') as rf:
+with h5py.File('dataset.hdf5', 'w') as f:
+    with open('dataset.dat', 'r') as rf:
         while(1):
             line = rl(rf)
             if not line or not line.startswith('#START_PACKET'):
@@ -23,7 +23,7 @@ with h5py.File('datasets.hdf5', 'w') as f:
             for i in range(slater_matrix_dim*slater_matrix_dim):
                 res = parse('({i:d},{j:d}) {sla:e} {inv:e}', rl(rf))
                 slater_matrix[res['i']-1, res['j']-1] = res['sla']
-                slater_inverse[res['i']-1, res['j']-1] = res['inv']
+                slater_inverse[res['j']-1, res['i']-1] = res['inv']
 
             # Read updates
             col_update_index = np.zeros(nupdates, dtype='i')