Merge pull request #37 from fmgjcoppens:add/lapack

add/lapack

Makefile

@@ -21,7 +21,12 @@ else
     $(error No valid compiler environment set in $$ENV. \
 	First run: $$ source smvars.sh {intel | llvm | gnu})
 endif
-CXXFLAGS = $(OPT) $(ARCH) $(DEBUG) -fPIC $(THRESHOLD)
+CXXFLAGS = $(OPT) $(ARCH) $(DEBUG) $(THRESHOLD) -fPIC
+ifeq ($(MKL),-DMKL)
+CXXFLAGS += $(MKL)
+LFLAGS = -mkl=sequential
+H5LFLAGS = -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl
+endif
 FFLAGS = $(CXXFLAGS)
 H5CXX = h5c++
 H5CXXFLAGS = $(CXXFLAGS)
@@ -93,16 +98,16 @@ $(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)
 
 #### LINKING
 $(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR)
-	$(CXX) -o $@ $^
+	$(CXX) $(LFLAGS) -o $@ $^
 
 $(BIN_DIR)/test_h5: $(OBJ_DIR)/test_h5.o $(DEPS_CXX) | $(BIN_DIR)
-	$(H5CXX) -o $@ $^
+	$(H5CXX) $(H5LFLAGS) -o $@ $^
 
 $(BIN_DIR)/fMaponiA3_test_3x3_3: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_3x3_3.o  | $(BIN_DIR)
-	$(FC) $(FLIBS) -o $@ $^
+	$(FC) $(LFLAGS) $(FLIBS) -o $@ $^
 
 $(BIN_DIR)/fMaponiA3_test_4x4_2: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_4x4_2.o  | $(BIN_DIR)
-	$(FC) $(FLIBS) -o $@ $^
+	$(FC) $(LFLAGS) $(FLIBS) -o $@ $^
 
 $(BIN_DIR)/QMCChem_dataset_test: $(DEPS_F) $(OBJ_DIR)/QMCChem_dataset_test.o  | $(BIN_DIR)
-	$(FC) $(FLIBS) -o $@ $^
+	$(FC) $(LFLAGS) $(FLIBS) -o $@ $^

include/SM_Helpers.hpp

@@ -4,7 +4,9 @@
 #include <cstring>
 #include <iostream>
 #include <string>
-
+#ifdef MKL
+#include <mkl_lapacke.h>
+#endif
 // #define DEBUG
 
 #ifndef THRESHOLD
@@ -18,6 +20,10 @@ void selectLargestDenominator(unsigned int l, unsigned int N_updates,
                               unsigned int *Updates_index, unsigned int *p,
                               double ***ylk);
 
+#ifdef MKL
+lapack_int inverse(double *A, unsigned n);
+#endif
+
 template <typename T> void showScalar(T scalar, std::string name) {
   std::cout << name << " = " << scalar << std::endl << std::endl;
 }

smvars.sh

@@ -1,7 +1,7 @@
 #!/usr/bin/env bash
 unset THRESHOLD
+unset MKL
 ENV=$1
-THRESHOLD=$2
 
 ## Set Sherman-Morrison root dir
 PWD=$(pwd)
@@ -22,22 +22,26 @@ export SMROOT
 ## Set environment for hdf5-tools and Makefile
 case $ENV in
   intel)
+	echo "* SM build environment set to 'intel'"
 	export HDF5_CXX=icpc
 	export HDF5_CXXLINKER=icpc
 	export ENV=INTEL
     ;;
   llvm)
+  	echo "* SM build environment set to 'llvm'"
 	export HDF5_CXX=clang++
 	export HDF5_CXXLINKER=clang++
 	export ENV=LLVM
     ;;
   vfc)
+  	echo "* SM build environment set to 'vfc'"
 	export HDF5_CXX=clang++
 	export HDF5_CXXLINKER=clang++
 	export ENV=LLVM
 	export VFC_BACKENDS="libinterflop_ieee.so --count-op"
     ;;
   gnu)
+  	echo "* SM build environment set to 'gnu'"
 	export HDF5_CXX=g++
 	export HDF5_CXXLINKER=g++
 	export ENV=GNU
@@ -45,7 +49,10 @@ case $ENV in
   *)
     echo "Unknown environment descriptor given."
 	echo "Usage: source smvars.sh {intel | llvm | vfc | gnu}"
+	echo "Usage: source smvars.sh {intel | llvm | vfc | gnu} [mkl]"
 	echo "Usage: source smvars.sh {intel | llvm | vfc | gnu} [threshold]"
+	echo "Usage: source smvars.sh {intel | llvm | vfc | gnu} [mkl] [threshold]"
+	echo "Usage: source smvars.sh {intel | llvm | vfc | gnu} [threshold] [mkl]"
 	return 1
 	;;
 esac
@@ -57,8 +64,33 @@ then
 	export SMVARS=true
 fi
 
-## If a threshold is provided, export compiler flag
+## Argument parsing
-if [[ $# -gt 1 ]]
+if [[ $# -eq 1 ]]
 then
-    export THRESHOLD="-DTHRESHOLD=$THRESHOLD"
+	echo "* Default threshold of '1e-3' will be used in next build."
+fi
+if [[ $# -eq 2 ]]
+then
+	if [[ $2 == mkl ]]
+	then
+		echo "* oneMKL-dependent parts of the code are enable in next build."
+		echo "* Default threshold of '1e-3' will be used in next build."
+		export MKL="-DMKL"
+	else
+		echo "* Threshold of '$2' will be used in next build."
+		export THRESHOLD="-DTHRESHOLD=$2"
+	fi
+fi
+if [[ $# -eq 3 ]]
+then
+	echo "* oneMKL-dependent parts of the code are enable in next build."
+	export MKL="-DMKL"
+	if [[ $2 == mkl ]]
+	then
+		echo "* Threshold of '$3' will be used in next build."
+		export THRESHOLD="-DTHRESHOLD=$3"
+	else
+		echo "* Threshold of '$2' will be used in next build."
+		export THRESHOLD="-DTHRESHOLD=$2"	
+	fi
 fi

src/SM_Helpers.cpp

@@ -39,3 +39,23 @@ void selectLargestDenominator(unsigned int l, unsigned int N_updates,
   }
   Switch(p, l, lbar);
 }
+
+#ifdef MKL
+// Inplace inverse n x n matrix A.
+// returns:
+//   ret = 0 on success
+//   ret < 0 illegal argument value
+//   ret > 0 singular matrix
+lapack_int inverse(double *A, unsigned n) {
+  int ipiv[n + 1];
+  lapack_int ret;
+
+  ret = LAPACKE_dgetrf(LAPACK_COL_MAJOR, n, n, A, n, ipiv);
+
+  if (ret != 0)
+    return ret;
+
+  ret = LAPACKE_dgetri(LAPACK_COL_MAJOR, n, A, n, ipiv);
+  return ret;
+}
+#endif

tests/test_h5.cpp

@@ -81,6 +81,11 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
     SM3(slater_inverse, dim, nupdates, u, col_update_index);
   } else if (version == "sm4") {
     SM4(slater_inverse, dim, nupdates, u, col_update_index);
+#ifdef MKL
+  } else if (version == "lapack") {
+    memcpy(slater_inverse, slater_matrix, dim * dim * sizeof(double));
+    inverse(slater_inverse, dim);
+#endif
   } else {
     std::cerr << "Unknown version " << version << std::endl;
     exit(1);