Fixed efence compilation

configure.ac

@@ -330,6 +330,26 @@ AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [
   esac
 ])
 
+AC_ARG_ENABLE(malloc-trace, [AS_HELP_STRING([--enable-malloc-trace],[use debug malloc/free])], ok=$enableval, ok=no)
+if test "$ok" = "yes"; then
+	AC_DEFINE(MALLOC_TRACE,"malloc_trace.dat",[Define to use debugging malloc/free])
+        ARGS="${ARGS} malloc-trace"
+fi
+
+AC_ARG_ENABLE(prof, [AS_HELP_STRING([--enable-prof],[compile for profiling])], ok=$enableval, ok=no)
+if test "$ok" = "yes"; then
+	CFLAGS="${CFLAGS} -pg"
+	AC_DEFINE(ENABLE_PROF,1,[Define when using the profiler tool])
+        ARGS="${ARGS} prof"
+fi
+
+AC_ARG_WITH(efence, [AS_HELP_STRING([--with-efence],[use ElectricFence library])], ok=$withval, ok=no)
+if test "$ok" = "yes"; then
+	AC_CHECK_LIB([efence], [malloc])
+        ARGS="${ARGS} efence"
+fi
+
+
 
 ##
 
@@ -356,26 +376,6 @@ if test "$ok" = "yes"; then
         ARGS="${ARGS} debug"
 fi
 
-AC_ARG_ENABLE(malloc-trace, [AS_HELP_STRING([--enable-malloc-trace],[use debug malloc/free])], ok=$enableval, ok=no)
-if test "$ok" = "yes"; then
-	AC_DEFINE(MALLOC_TRACE,"malloc_trace.dat",[Define to use debugging malloc/free])
-        ARGS="${ARGS} malloc-trace"
-fi
-
-AC_ARG_ENABLE(prof, [AS_HELP_STRING([--enable-prof],[compile for profiling])], ok=$enableval, ok=no)
-if test "$ok" = "yes"; then
-	CFLAGS="${CFLAGS} -pg"
-	AC_DEFINE(ENABLE_PROF,1,[Define when using the profiler tool])
-        ARGS="${ARGS} prof"
-fi
-
-AC_ARG_WITH(efence, [AS_HELP_STRING([--with-efence],[use ElectricFence library])], ok=$withval, ok=no)
-if test "$ok" = "yes"; then
-	AC_CHECK_LIB(efence, malloc)
-        ARGS="${ARGS} efence"
-fi
-
-
 # Checks for header files.
 
 ## qmckl

org/qmckl_mo.org

@@ -256,10 +256,8 @@ bool qmckl_mo_basis_provided(const qmckl_context context) {
 
    #+end_src
 
-   
 *** Fortran interfaces
 
-    #+begin_src f90 :tangle (eval fh_func) :comments org                         
 interface
   integer(c_int32_t) function qmckl_get_mo_basis_mo_num (context, &
        mo_num) bind(C)
@@ -665,6 +663,10 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
   integer*8 :: i,j,k
   double precision :: c1, c2, c3, c4, c5
 
+  integer*8 :: LDA, LDB, LDC
+
+  info = QMCKL_SUCCESS
+  if (.True.)  then    ! fast algorithm
      do j=1,point_num
         mo_vgl(:,:,j) = 0.d0
         do k=1,ao_num
@@ -684,7 +686,18 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
            end if
         end do
      end do
-  info = QMCKL_SUCCESS
+     
+  else ! dgemm
+
+    LDA = size(coef_normalized_t,1)
+    LDB = size(ao_vgl,1) 
+    LDC = size(mo_vgl,1)
+
+    info = qmckl_dgemm(context,'N', 'N', mo_num, point_num*5_8, ao_num*1_8, 1.d0,     &
+                                    coef_normalized_t, LDA, ao_vgl, LDB, &
+                                    0.d0, mo_vgl, LDC)
+
+  end if
 
 end function qmckl_compute_mo_basis_mo_vgl_doc_f
     #+end_src
@@ -789,16 +802,19 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
                                    const double* restrict ao_vgl,
                                    double* restrict const mo_vgl )
 {
+  assert (context != QMCKL_NULL_CONTEXT);
+
 #ifdef HAVE_OPENMP
   #pragma omp parallel for
 #endif
   for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
     double* restrict const vgl1 = &(mo_vgl[ipoint*5*mo_num]);
-    const double* restrict avgl1 = &(ao_vgl[ipoint*5*ao_num]);
     double* restrict const vgl2 =  vgl1 + mo_num;
     double* restrict const vgl3 =  vgl1 + (mo_num << 1);
     double* restrict const vgl4 =  vgl1 + (mo_num << 1) + mo_num;
     double* restrict const vgl5 =  vgl1 + (mo_num << 2);
+
+    const double* restrict avgl1 = &(ao_vgl[ipoint*5*ao_num]);
     const double* restrict avgl2 = avgl1 + ao_num;
     const double* restrict avgl3 = avgl1 + (ao_num << 1);
     const double* restrict avgl4 = avgl1 + (ao_num << 1) + ao_num;
@@ -832,6 +848,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
     }
 
     int64_t n;
+
     for (n=0 ; n < nidx-4 ; n+=4) {
       const double* restrict ck1 = coef_normalized_t + idx[n  ]*mo_num;
       const double* restrict ck2 = coef_normalized_t + idx[n+1]*mo_num;
@@ -875,8 +892,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
       }
     }
 
-    int64_t n0 = nidx-4;
+    const int64_t n0 = n < 0 ? 0 : n;
-    n0 = n0 < 0 ? 0 : n0;
     for (int64_t m=n0 ; m < nidx ; m+=1) {
       const double* restrict ck = coef_normalized_t + idx[m]*mo_num;
       const double a1 = av1[m];

org/qmckl_numprec.org

@@ -250,19 +250,19 @@ qmckl_exit_code qmckl_set_numprec_range(const qmckl_context context, const int r
    # Fortran interface
    #+begin_src f90 :tangle (eval fh_func)
   interface
-     integer (qmckl_exit_code) function qmckl_numprec_set_range(context, range) bind(C)
+     integer (qmckl_exit_code) function qmckl_set_numprec_range(context, range) bind(C)
        use, intrinsic :: iso_c_binding
        import
        integer (qmckl_context), intent(in), value :: context
        integer (c_int32_t), intent(in), value :: range
-     end function qmckl_numprec_set_range
+     end function qmckl_set_numprec_range
   end interface
    #+end_src
 
  ~qmckl_get_numprec_range~ returns the value of the numerical range in the context.
 
   #+begin_src c :comments org :tangle (eval h_func) :exports none
-int32_t qmckl_get_numprec_get_range(const qmckl_context context);
+int32_t qmckl_get_numprec_range(const qmckl_context context);
   #+end_src
 
   # Source