Trying to fix linking against QMCkl.

Makefile

@@ -1,6 +1,6 @@
 ## Compilers, compiler flags & external libs
 ifeq ($(ENV),INTEL)
-	CXX = icpx
+	CXX = icpc
 	FC = ifort
 	ARCH = -march=native
 	OPT = -O3
@@ -51,7 +51,7 @@ DEPS_F = $(DEPS_CXX) \
 		 $(OBJ_DIR)/helpers_mod.o
 
 ## QMCkl includes and linking
-QMCKL_INCLUDE = -I $(SMROOT)/qmckl/build/include/
+QMCKL_INCLUDE = -I $(SMROOT)/qmckl/build/include
 QMCKLLFLAGS = -L$(SMROOT)/qmckl/build/lib -lqmckl
 
 

libqmckl.a

@@ -0,0 +1 @@
+qmckl/build/lib/libqmckl.a

libqmckl.la

@@ -0,0 +1 @@
+qmckl/build/lib/libqmckl.la

libqmckl.so

@@ -0,0 +1 @@
+qmckl/build/lib/libqmckl.so

libqmckl.so.0

@@ -0,0 +1 @@
+qmckl/build/lib/libqmckl.so.0

libqmckl.so.0.0.0

@@ -0,0 +1 @@
+qmckl/build/lib/libqmckl.so.0.0.0

main.cpp

@@ -0,0 +1,28 @@
+#include "qmckl.h"
+#include "assert.h"
+#ifdef HAVE_CONFIG_H
+#include "config.h"
+#endif
+#include <math.h>
+#ifndef THRESHOLD
+#define THRESHOLD 1e-3
+#endif
+
+int main() {
+  qmckl_context context;
+  context = qmckl_context_create();
+
+  qmckl_exit_code rc;
+
+const uint64_t Dim = 2;
+const uint64_t N_updates = 2;
+const uint64_t Updates_index[2] = {0, 0};
+const double Updates[4] = {0.0, 0.0, 0.0, 0.0};
+double Slater_inv[4] = {0.0, 0.0, 0.0, 0.0};
+
+rc = qmckl_sherman_morrison_c(context, Dim, N_updates, Updates, Updates_index, Slater_inv);
+assert(rc == QMCKL_SUCCESS);
+
+assert (qmckl_context_destroy(context) == QMCKL_SUCCESS);
+  return 0;
+}

qmckl

@@ -1 +1 @@
-Subproject commit 7b2a8caeabadb7724b9d7c8b0498e7ea71b7b992
+Subproject commit 04d2ec2d7098f2ac3f8e1539ab139aa35dfabe45

qmckl.h

@@ -0,0 +1 @@
+qmckl/build/include/qmckl.h

smvars.sh

@@ -27,9 +27,9 @@ export SMROOT
 case $ENV in
   intel)
 	echo "* SM build environment set to 'intel'"
-	export HDF5_CXX=icpx
+	export HDF5_CXX=icpc
-	export HDF5_CXXLINKER=icpx
+	export HDF5_CXXLINKER=icpc
-	export HDF5_CLINKER=icpx
+	export HDF5_CLINKER=icpc
 	export ENV=INTEL
     ;;
   llvm)

tests/qmckl_test_h5.cpp

@@ -1,37 +1,41 @@
 #include "hdf5/serial/H5Cpp.h"
 #include "hdf5/serial/hdf5.h"
 
+#include "Helpers.hpp"
 #include "qmckl.h"
+#include "assert.h"
+#ifdef HAVE_CONFIG_H
+#include "config.h"
+#endif
+#include <math.h>
+#ifndef THRESHOLD
+#define THRESHOLD 1e-3
+#endif
+
 #include "cstring"
 #include "iostream"
 
-#include "Helpers.hpp"
-
 #define PERF
 
 #ifdef PERF
 unsigned int repetition_number;
 #endif
 
-using namespace H5;
-
-// #define DEBUG
-
 const H5std_string FILE_NAME("dataset.hdf5");
 
-void read_int(H5File file, std::string key, uint64_t *data) {
+void read_int(H5::H5File file, std::string key, uint64_t *data) {
-  DataSet ds = file.openDataSet(key);
+  H5::DataSet ds = file.openDataSet(key);
-  ds.read(data, PredType::STD_U32LE);
+  ds.read(data, H5::PredType::STD_U32LE);
   ds.close();
 }
 
-void read_double(H5File file, std::string key, double *data) {
+void read_double(H5::H5File file, std::string key, double *data) {
-  DataSet ds = file.openDataSet(key);
+  H5::DataSet ds = file.openDataSet(key);
-  ds.read(data, PredType::IEEE_F64LE);
+  ds.read(data, H5::PredType::IEEE_F64LE);
   ds.close();
 }
 
-int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
+int test_cycle(H5::H5File file, int cycle, std::string version, double tolerance) {
 
   /* Read the data */
 
@@ -76,14 +80,32 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
     for (unsigned int i = 0; i < repetition_number; i++) {
       memcpy(slater_inverse_nonpersistent, slater_inverse,
                   dim * dim * sizeof(double));
-      qmckl_exit_code sherman_morrison_exit;
       qmckl_context context;
-      sherman_morrison_exit = qmckl_sherman_morrison_c(context,
+      context = qmckl_context_create();
-        dim,
+      qmckl_exit_code rc;
-        nupdates,
+      // const uint64_t cdim = dim;
-        u,
+      // const uint64_t cnupdates = nupdates;
-        col_update_index,
+      // const uint64_t* ccol_update_index = col_update_index;
-        slater_inverse_nonpersistent);
+      // const double* cu = u; 
+      // rc = qmckl_sherman_morrison_c(
+      //   context, 
+      //   cdim, 
+      //   cnupdates, 
+      //   cu, 
+      //   ccol_update_index, 
+      //   slater_inverse_nonpersistent);
+      const uint64_t Dim = 2;
+      const uint64_t N_updates = 2;
+      const uint64_t Updates_index[2] = {0, 0};
+      const double Updates[4] = {0.0, 0.0, 0.0, 0.0};
+      double Slater_inv[4] = {0.0, 0.0, 0.0, 0.0};
+      rc = qmckl_sherman_morrison_c(context,
+            Dim,
+            N_updates,
+            Updates,
+            Updates_index,
+            Slater_inv);
+      assert(rc == QMCKL_SUCCESS);
     }
   }
   else {
@@ -148,7 +170,7 @@ int main(int argc, char **argv) {
   int start_cycle = std::stoi(argv[2]);
   int stop_cycle = std::stoi(argv[3]);
   double tolerance = std::stod(argv[4]);
-  H5File file(FILE_NAME, H5F_ACC_RDONLY);
+  H5::H5File file(FILE_NAME, H5F_ACC_RDONLY);
 
 #ifdef PERF
   repetition_number = std::stoi(argv[5]);