add libint_pragma changes, fixes #160

evaleev · Sep 10, 2020 · ebe3fad · ebe3fad
1 parent ddb4361
commit ebe3fad
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Showing 2 changed files with 44 additions and 1 deletion.
diff --git a/include/libint2/config.h.cmake.in b/include/libint2/config.h.cmake.in
@@ -355,6 +355,49 @@
 /* have posix_memalign ? */
 #cmakedefine HAVE_POSIX_MEMALIGN @HAVE_POSIX_MEMALIGN@
 
+/* compiler type detection */
+#define LIBINT_COMPILER_ID_GNU 0
+#define LIBINT_COMPILER_ID_Clang 1
+#define LIBINT_COMPILER_ID_AppleClang 2
+#define LIBINT_COMPILER_ID_XLClang 3
+#define LIBINT_COMPILER_ID_Intel 4
+#if defined(__INTEL_COMPILER_BUILD_DATE)  /* macros like __ICC and even __INTEL_COMPILER can be affected by command options like -no-icc */
+# define LIBINT_COMPILER_ID LIBINT_COMPILER_ID_Intel
+# define LIBINT_COMPILER_IS_ICC 1
+#endif
+#if defined(__clang__) && !defined(LIBINT_COMPILER_IS_ICC)
+# define LIBINT_COMPILER_IS_CLANG 1
+# if defined(__apple_build_version__)
+#  define LIBINT_COMPILER_ID LIBINT_COMPILER_ID_AppleClang
+# elif defined(__ibmxl__)
+#  define LIBINT_COMPILER_ID LIBINT_COMPILER_ID_XLClang
+# else
+#  define LIBINT_COMPILER_ID LIBINT_COMPILER_ID_Clang
+# endif
+#endif
+#if defined(__GNUG__) && !defined(LIBINT_COMPILER_IS_ICC) && !defined(LIBINT_COMPILER_IS_CLANG)
+# define LIBINT_COMPILER_ID LIBINT_COMPILER_ID_GNU
+# define LIBINT_COMPILER_IS_GCC 1
+#endif
+
+/* ----------- pragma helpers ---------------*/
+#define LIBINT_PRAGMA(x) _Pragma(#x)
+/* same as LIBINT_PRAGMA(x), but expands x */
+#define LIBINT_XPRAGMA(x) LIBINT_PRAGMA(x)
+/* "concats" a and b with a space in between */
+#define LIBINT_CONCAT(a,b) a b
+#if defined(LIBINT_COMPILER_IS_CLANG)
+#define LIBINT_PRAGMA_CLANG(x) LIBINT_XPRAGMA( LIBINT_CONCAT(clang,x) )
+#else
+#define LIBINT_PRAGMA_CLANG(x)
+#endif
+#if defined(LIBINT_COMPILER_IS_GCC)
+#define LIBINT_PRAGMA_GCC(x) LIBINT_XPRAGMA( LIBINT_CONCAT(GCC,x) )
+#else
+#define LIBINT_PRAGMA_GCC(x)
+#endif
+
+
 #if @_EXPORT_MODE@
 #include "libint2/config2.h"
 #endif

diff --git a/tests/hartree-fock/hartree-fock++.cc b/tests/hartree-fock/hartree-fock++.cc
@@ -1914,7 +1914,7 @@ std::vector<Matrix> compute_2body_fock_deriv(const BasisSet& obs,
 // n2 = matrix size times 2
 // i,j = (unordered) indices
 #define upper_triangle_index(n2, i, j)                           \
-  (std::min((i), (j))) * ((n2) - (std::min((i), (j))) - 1) / 2 + \
+  (std::min((i), (j))) * (n2 - (std::min((i), (j))) - 1) / 2 + \
       (std::max((i), (j)))
                 // look over shellsets in the order in which they appear
                 std::size_t shellset_idx = 0;