Added environment variables source script. Added test script that loops over update cycles. Added test program that loops internally over test cycles.

Makefile

@@ -21,7 +21,8 @@ OBJ_DIR := build
 BIN_DIR := bin
 
 EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \
-		$(BIN_DIR)/test_h5 \
+		$(BIN_DIR)/test_internal_h5 \
+		$(BIN_DIR)/test_external_h5 \
 		$(BIN_DIR)/fMaponiA3_test_3x3_3 \
 		$(BIN_DIR)/fMaponiA3_test_4x4_2 \
 		$(BIN_DIR)/QMCChem_dataset_test
@@ -71,7 +72,9 @@ $(OBJ_DIR)/SM_MaponiA3.o: $(SRC_DIR)/SM_MaponiA3.cpp $(INC_DIR)/* | $(OBJ_DIR)
 $(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR)
 	$(CXX) -o $@ $^
 
-$(BIN_DIR)/test_h5: $(OBJ_DIR)/test_h5.o $(DEPS_CXX) | $(BIN_DIR)
+$(BIN_DIR)/test_internal_h5: $(OBJ_DIR)/test_internal_h5.o $(DEPS_CXX) | $(BIN_DIR)
+	$(H5CXX) -o $@ $^
+$(BIN_DIR)/test_external_h5: $(OBJ_DIR)/test_external_h5.o $(DEPS_CXX) | $(BIN_DIR)
 	$(H5CXX) -o $@ $^
 
 $(BIN_DIR)/fMaponiA3_test_3x3_3: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_3x3_3.o  | $(BIN_DIR)

runtests.sh

@@ -0,0 +1,22 @@
+#!/usr/bin/env bash
+
+start_cycle=$1
+stop_cycle=$2
+
+if [ "$#" -ne 2 ]
+then
+    echo "usage: ./run-tests.sh <start cycle> <stop cycle>"
+    exit 1
+fi
+
+if [ ! -f "bin/test_external_h5" ]
+then
+    make bin/test_external_h5
+fi
+
+cd datasets/
+
+for ((cycle = start_cycle; cycle < stop_cycle+1; cycle++))
+do
+    ../bin/test_external_h5 $cycle
+done

smvarsrc

@@ -0,0 +1,3 @@
+#!/usr/bin/env bash
+
+export PATH=$PWD/bin:$PATH

tests/test_external_h5.cpp

@@ -1,7 +1,7 @@
 #include <iostream>
 #include <string>
 #include "hdf5/serial/hdf5.h"
-#include "H5Cpp.h"
+#include "hdf5/serial/H5Cpp.h"
 
 #include "SM_MaponiA3.hpp"
 #include "Helpers.hpp"
@@ -87,7 +87,8 @@ int test_cycle(H5File file, int cycle) {
 
 int main(int argc, char **argv) {
   if (argc != 2) {
-    std::cerr << "usage: ./test <cycle>" << std::endl;
+    std::cerr << "Execute from within 'datasets/'" << std::endl;
+    std::cerr << "usage: test_external_h5 <cycle>" << std::endl;
     return 1;
   }
   int cycle = std::stoi(argv[1]);

tests/test_internal_h5.cpp

@@ -0,0 +1,112 @@
+#include <iostream>
+#include <string>
+#include "hdf5/serial/hdf5.h"
+#include "hdf5/serial/H5Cpp.h"
+
+#include "SM_MaponiA3.hpp"
+#include "Helpers.hpp"
+
+using namespace H5;
+//#define DEBUG
+
+const H5std_string FILE_NAME( "datasets.hdf5" );
+
+void read_int(H5File file, std::string key, unsigned int * data) {
+  DataSet ds = file.openDataSet(key);
+  ds.read(data, PredType::STD_U32LE);
+  ds.close();
+}
+
+void read_double(H5File file, std::string key, double * data) {
+  DataSet ds = file.openDataSet(key);
+  ds.read(data, PredType::IEEE_F64LE);
+  ds.close();
+}
+
+int test_cycle(H5File file, int cycle) {
+
+  /* Read the data */
+
+  std::string group = "cycle_" + std::to_string(cycle);
+
+  unsigned int dim, nupdates, col, i, j;
+  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);
+
+  double * slater_inverse = new double[dim*dim];
+  read_double(file, group + "/slater_inverse", slater_inverse);
+  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);
+
+  double * updates = new double[nupdates*dim];
+  read_double(file, group + "/updates", updates);
+
+  /* Test */
+#ifdef DEBUG
+  showMatrix(slater_matrix, dim, "OLD Slater");
+#endif
+
+#ifdef DEBUG
+  showMatrix(slater_inverse, dim, "OLD Inverse");
+#endif
+
+  for (j = 0; j < nupdates; j++) {
+    for (i = 0; i < dim; i++) {
+      col = col_update_index[j];
+      slater_matrix[i*dim + (col - 1)] += updates[i + j*dim];
+    }
+  }
+
+  MaponiA3(slater_inverse, dim, nupdates, updates, col_update_index);
+
+#ifdef DEBUG
+  showMatrix(slater_matrix, dim, "NEW Slater");
+#endif
+
+#ifdef DEBUG
+  showMatrix(slater_inverse, dim, "NEW Inverse");
+#endif
+
+  double * res = matMul(slater_matrix, slater_inverse, dim);
+  bool ok = is_identity(res, dim, 0.5e-4);
+
+#ifdef DEBUG
+  showMatrix(res, dim, "Result");
+#endif
+
+  delete [] res, updates, col_update_index,
+            slater_matrix, slater_inverse;
+
+  return ok;
+}
+
+int main(int argc, char **argv) {
+  if (argc != 3) {
+    std::cerr << "Execute from within 'datasets/'" << std::endl;
+    std::cerr << "usage: test_internal_h5 <start cycle> <stop cycle>" << std::endl;
+    return 1;
+  }
+  int start_cycle = std::stoi(argv[1]);
+  int stop_cycle = std::stoi(argv[2]);
+  H5File file(FILE_NAME, H5F_ACC_RDONLY);
+
+  bool ok;
+  for (int cycle = start_cycle; cycle < stop_cycle+1; cycle++) {
+    ok = test_cycle(file, cycle);
+    if (ok) {
+      std::cerr << "ok -- cycle " << std::to_string(cycle)
+      << std::endl;
+    }
+    else {
+      std::cerr << "failed -- cycle " << std::to_string(cycle)
+      << std::endl;
+    }
+  }
+
+  return ok;
+}