Merge olympe2:qmckl

configure.ac

@@ -246,6 +246,105 @@ int simd=1;
 AC_MSG_RESULT([$SIMD_LENGTH])
 AC_DEFINE_UNQUOTED([SIMD_LENGTH], [$SIMD_LENGTH], [Length of SIMD vectors])
 
+# Checking IVDEP
+ivdep=""
+AC_MSG_CHECKING([for ivdep pragma])
+AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
+    #include <stdio.h>
+]], [[
+    int main() {
+        #pragma ivdep
+        for (int i = 0; i < 10; ++i) {
+            printf("Testing: %d\n", i);
+        }
+        return 0;
+    }
+]])],
+    [ivdep='_Pragma("ivdep")'], [
+])
+
+AS_IF([test "x$ivdep" = "x"], [
+  AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
+      #include <stdio.h>
+  ]], [[
+      int main() {
+          #pragma clang loop vectorize(enable)
+          for (int i = 0; i < 10; ++i) {
+              printf("Testing: %d\n", i);
+          }
+          return 0;
+      }
+  ]])],
+      [ivdep='_Pragma("clang loop vectorize(enable)")'], [
+  ])
+])
+
+AS_IF([test "x$ivdep" = "x"], [
+  AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
+      #include <stdio.h>
+  ]], [[
+      int main() {
+          #pragma GCC ivdep
+          for (int i = 0; i < 10; ++i) {
+              printf("Testing: %d\n", i);
+          }
+          return 0;
+      }
+  ]])],
+      [ivdep='_Pragma("GCC ivdep")'], [
+  ])
+])
+
+AC_DEFINE_UNQUOTED([IVDEP], [$ivdep], [IVDEP pragma])
+AS_IF([test "x$ivdep" = "x"], [
+  ivdep="no"
+])
+AC_MSG_RESULT([$ivdep])
+
+
+# Checking ALIGNED
+
+AC_MSG_CHECKING([for aligned_alloc])
+AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
+]], [[
+    int main() {
+        void * pointer = aligned_alloc(64, 100);
+        free(pointer);
+        return 0;
+    }
+]])],
+    [have_aligned_alloc=yes], [have_aligned_alloc=no
+])
+AS_IF([test "x$have_aligned_alloc" = "xyes"], [
+  AC_DEFINE([HAVE_ALIGNED_ALLOC], [1], [Define to 1 if you have the aligned_alloc function.])
+])
+AC_MSG_RESULT([$have_aligned_alloc])
+
+aligned=""
+AC_MSG_CHECKING([for vector aligned pragma])
+AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
+]], [[
+    int main() {
+        double __attribute__((aligned(8))) a[10] ;
+        #pragma vector aligned
+        for (int i = 0; i < 10; ++i) {
+            a[i] = (double) i;
+        }
+        return 0;
+    }
+]])],
+    [aligned='_Pragma("vector aligned")'], [
+])
+
+AS_IF([test "x$have_aligned_alloc" = "xno"], [
+  aligned=""
+])
+
+AC_DEFINE_UNQUOTED([ALIGNED], [$aligned], [VECTOR ALIGNED pragma])
+AS_IF([test "x$aligned" = "x"], [
+  aligned="no"
+])
+AC_MSG_RESULT([$aligned])
 
 
 # QMCKLDGEMM

org/qmckl_ao.org

@@ -3846,7 +3846,7 @@ print ( "[7][4][26] : %e"% lf(a,x,y))
 
   assert(qmckl_electron_provided(context));
 
-  const int64_t point_num = elec_num;
+  int64_t point_num = elec_num;
 
   rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3);
   assert(rc == QMCKL_SUCCESS);
@@ -4261,7 +4261,7 @@ print ( "[1][4][26]  : %25.15e"% lf(a,x,y))
 
   assert(qmckl_electron_provided(context));
 
-  const int64_t point_num = elec_num;
+  int64_t point_num = elec_num;
   rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3);
   assert(rc == QMCKL_SUCCESS);
 
@@ -6310,7 +6310,7 @@ double* elec_coord    = &(chbrclf_elec_coord[0][0][0]);
 
 assert(qmckl_electron_provided(context));
 
-const int64_t point_num = elec_num;
+int64_t point_num = elec_num;
 rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3);
 assert(rc == QMCKL_SUCCESS);
 
@@ -7261,7 +7261,7 @@ double* elec_coord    = &(chbrclf_elec_coord[0][0][0]);
 
 assert(qmckl_electron_provided(context));
 
-const int64_t point_num = elec_num;
+int64_t point_num = elec_num;
 rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3);
 assert(rc == QMCKL_SUCCESS);
 

org/qmckl_memory.org

@@ -125,11 +125,10 @@ void* qmckl_malloc(qmckl_context context,
  ~qmckl_context~.
 
   4. The function then allocates memory:
-     If the ~HAVE_HPC~ macro is defined, the memory allocation is done using
+     If the ~HAVE_HPC~ and ~HAVE_ALIGNED_ALLOC~ macros are defined, the memory
-     the ~aligned_alloc~ function with a 64-byte alignment, rounding up the
+     allocation is done using the ~aligned_alloc~ function with a 64-byte alignment,
-     requested size to the nearest multiple of 64 bytes. If the ~HAVE_HPC~
+     rounding up the requested size to the nearest multiple of 64 bytes. Else, the
-     macro is not defined, the memory allocation is done using the standard
+     memory allocation is done using the standard ~malloc~ function.
- ~malloc~ function.
 
   5  If the allocation fails, the function returns ~NULL~.
 
@@ -154,7 +153,7 @@ void* qmckl_malloc(qmckl_context context, const qmckl_memory_info_struct info) {
   qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
 
  /* Allocate memory and zero it */
-#ifdef HAVE_HPC
+#if defined(HAVE_HPC) && defined(HAVE_ALIGNED_ALLOC)
   assert( ((info.size+64) >> 6) << 6 >= info.size );
   void * pointer = aligned_alloc(64, ((info.size+64) >> 6) << 6 );
 #else

org/qmckl_mo.org

@@ -255,7 +255,6 @@ qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t m
 
   <<post>>
 
-  return QMCKL_SUCCESS;
 }
    #+end_src
 
@@ -1087,7 +1086,6 @@ qmckl_exit_code qmckl_provide_mo_basis_mo_value(qmckl_context context)
       } else {
         rc = qmckl_provide_en_distance(context);
         if (rc != QMCKL_SUCCESS) {
-          return rc;
           return qmckl_failwith( context,
                                  QMCKL_NOT_PROVIDED,
                                  "qmckl_provide_mo_basis_mo_value",
@@ -2812,11 +2810,11 @@ print ( "[4][1][15][14] : %25.15e"% lf(a,x,y))
 int64_t elec_up_num   = chbrclf_elec_up_num;
 int64_t elec_dn_num   = chbrclf_elec_dn_num;
 double* elec_coord    = &(chbrclf_elec_coord[0][0][0]);
-const int64_t   nucl_num      = chbrclf_nucl_num;
+int64_t   nucl_num      = chbrclf_nucl_num;
 const double*   nucl_charge   = chbrclf_charge;
 const double*   nucl_coord    = &(chbrclf_nucl_coord[0][0]);
 
-const int64_t point_num = walk_num*elec_num;
+int64_t point_num = walk_num*elec_num;
 
 rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
 assert (rc == QMCKL_SUCCESS);

org/qmckl_sherman_morrison_woodbury.org

@@ -348,22 +348,6 @@ Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
 #include "assert.h"
 #include "stdio.h"
 
-// Order important because
-// __GNUC__ also set in ICC, ICX and CLANG
-// __clang__ also set in ICX
-#if defined(__INTEL_COMPILER)
-    #define IVDEP _Pragma("ivdep")
-    #define ALIGNED _Pragma("vector aligned") 
-#elif defined(__INTEL_LLVM_COMPILER)
-    #define IVDEP _Pragma("ivdep")
-    #define ALIGNED _Pragma("vector aligned") 
-#elif defined(__clang__)
-    #define IVDEP _Pragma("clang loop vectorize(enable)")
-    #define ALIGNED
-#elif defined(__GNUC__)
-    #define IVDEP _Pragma("GCC ivdep")
-    #define ALIGNED
-#endif
 #+end_src
 
 ~qmckl_sm_naive_hpc~ is a high performance variation of
@@ -1240,7 +1224,6 @@ case {Dim}: {
       later_index,
       later,
       determinant);
-  break;
 }"""
 result = []
 for Dim in <<kernel_generator_range>>:
@@ -3078,7 +3061,6 @@ qmckl_exit_code qmckl_sm_splitting(
         determinant);
   #endif 
 
-  return QMCKL_SUCCESS; 
 }
 #+end_src