Fix warnings with Cray ftn

org/qmckl_ao.org

@@ -4284,10 +4284,10 @@ function qmckl_ao_power(context, n, X, LMAX, P, ldp) &
 
   integer (qmckl_context), intent(in)  , value :: context
   integer (c_int64_t) , intent(in)  , value :: n
+  integer (c_int64_t) , intent(in)  , value :: ldp
   real    (c_double ) , intent(in)          :: X(n)
   integer (c_int32_t) , intent(in)          :: LMAX(n)
   real    (c_double ) , intent(out)         :: P(ldp,n)
-  integer (c_int64_t) , intent(in)  , value :: ldp
 
   integer(qmckl_exit_code) :: info
   integer(c_int64_t)  :: i,k
@@ -4339,10 +4339,10 @@ end function qmckl_ao_power
 
         integer (qmckl_context), intent(in)  , value :: context
         integer (c_int64_t) , intent(in)  , value :: n
+        integer (c_int64_t) , intent(in)  , value :: ldp
         real    (c_double ) , intent(in)          :: X(n)
         integer (c_int32_t) , intent(in)          :: LMAX(n)
         real    (c_double ) , intent(out)         :: P(ldp,n)
-        integer (c_int64_t) , intent(in)  , value :: ldp
 
       end function qmckl_ao_power
     end interface
@@ -4679,10 +4679,10 @@ end function qmckl_ao_polynomial_vgl_doc
         real    (c_double ) , intent(in)          :: R(3)
         integer (c_int32_t) , intent(in)  , value :: lmax
         integer (c_int64_t) , intent(inout)        :: n
-        integer (c_int32_t) , intent(out)         :: L(ldl,n)
         integer (c_int64_t) , intent(in)  , value :: ldl
-        real    (c_double ) , intent(out)         :: VGL(ldv,n)
         integer (c_int64_t) , intent(in)  , value :: ldv
+        integer (c_int32_t) , intent(out)         :: L(ldl,n)
+        real    (c_double ) , intent(out)         :: VGL(ldv,n)
 
       end function qmckl_ao_polynomial_vgl_doc
     end interface
@@ -4704,11 +4704,11 @@ end function qmckl_ao_polynomial_vgl_doc
         real    (c_double ) , intent(in)          :: X(3)
         real    (c_double ) , intent(in)          :: R(3)
         integer (c_int32_t) , intent(in)  , value :: lmax
-        integer (c_int64_t) , intent(inout)        :: n
+        integer (c_int64_t) , intent(inout)       :: n
-        integer (c_int32_t) , intent(out)         :: L(ldl,n)
         integer (c_int64_t) , intent(in)  , value :: ldl
-        real    (c_double ) , intent(out)         :: VGL(ldv,n)
         integer (c_int64_t) , intent(in)  , value :: ldv
+        integer (c_int32_t) , intent(out)         :: L(ldl,n)
+        real    (c_double ) , intent(out)         :: VGL(ldv,n)
 
       end function qmckl_ao_polynomial_vgl
     end interface
@@ -5226,10 +5226,10 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
         real    (c_double ) , intent(in)          :: R(3)
         integer (c_int32_t) , intent(in)  , value :: lmax
         integer (c_int64_t) , intent(inout)        :: n
-        integer (c_int32_t) , intent(out)         :: L(ldl,n)
         integer (c_int64_t) , intent(in)  , value :: ldl
-        real    (c_double ) , intent(out)         :: VGL(ldv,5)
         integer (c_int64_t) , intent(in)  , value :: ldv
+        integer (c_int32_t) , intent(out)         :: L(ldl,n)
+        real    (c_double ) , intent(out)         :: VGL(ldv,5)
 
       end function qmckl_ao_polynomial_transp_vgl
     end interface
@@ -6879,8 +6879,8 @@ qmckl_compute_ao_vgl_hpc_gaussian (
               }
               break;
             }
-          } else {
 /*
+          } else {
             for (int64_t il=0 ; il<n ; ++il) {
               ao_vgl_1[il] = 0.0;
               ao_vgl_2[il] = 0.0;

org/qmckl_context.org

@@ -222,7 +222,6 @@ qmckl_context_touch(const qmckl_context context)
 
   qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
 
-// ctx->electron.walker_old = ctx->electron.walker;
   ctx->date += 1UL;
   ctx->point.date = ctx-> date;
   return QMCKL_SUCCESS;

org/qmckl_electron.org

@@ -334,6 +334,10 @@ qmckl_set_electron_coord(qmckl_context context,
   ctx->electron.walker.num = walk_num;
   memcpy(&(ctx->electron.walker.point), &(ctx->point), sizeof(qmckl_point_struct));
 
+  // If it is the first time we set the electrons, we set also walkers_old.
+  if (ctx->electron.walker_old.num == 0) {
+    qmckl_set_electron_coord(context, transp, walk_num, coord, size_max);
+  }
   return QMCKL_SUCCESS;
 
 }

org/qmckl_jastrow_champ.org

@@ -6630,8 +6630,9 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
       end do
     end do
 
-    ! prepare the actual een table
+!   Not necessary: should be set to zero by qmckl_malloc
-    een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
+!   een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
+
     do l = 1, cord_num
       kappa_l = - dble(l) * rescale_factor_ee
       do j = 1, elec_num
@@ -7162,8 +7163,6 @@ integer function qmckl_compute_een_rescaled_n_f( &
      return
   endif
 
-  ! Prepare table of exponentiated distances raised to appropriate power
-  een_rescaled_n             = 0.0d0
   do nw = 1, walk_num
 
      ! prepare the actual een table

tools/build_qmckl_f.sh

@@ -89,7 +89,6 @@ cat << EOF >> ${qmckl_f}
 end module qmckl_constants
 
 module qmckl
-  use, intrinsic :: iso_c_binding
   use qmckl_constants
 EOF