warning pt2

Author: EmielSlootman

org/qmckl_forces.org

@@ -5830,8 +5830,8 @@ function qmckl_compute_forces_ao_value_doc(context, &
   integer(qmckl_exit_code) :: info
 
   integer           :: l, il, k
-  integer*8         :: ipoint, inucl, ishell
-  integer*8         :: ishell_start, ishell_end
+  integer*8         :: ipoint, inucl
+  integer*8         :: ishell_start, ishell_end, ishell
   integer           :: lstart(0:20)
   double precision  :: x, y, z, r2
   double precision  :: cutoff
@@ -6256,7 +6256,8 @@ integer(qmckl_exit_code)  function qmckl_compute_forces_mo_value_doc(context, &
   real(c_double)      , intent(out)         :: forces_mo_value(mo_num,point_num,3,nucl_num)
 
 
-  integer*8 :: i,j,k,a, m, ishell_start, ishell_end, il, ishell, l
+  integer*8 :: i,j,a, m, ishell_start, ishell_end, il, ishell
+  integer :: l, k
   double precision :: c1, c2, c3
 
   integer, allocatable  ::  ao_index(:)
@@ -6633,11 +6634,11 @@ integer function qmckl_compute_forces_mo_g_doc(context, &
   real    (c_double )   , intent(in)         :: coefficient_t(mo_num,ao_num)
   real    (c_double )   , intent(in)         :: ao_hessian(ao_num,4,point_num,3,nucl_num)
   real    (c_double )   , intent(out)        :: forces_mo_g(mo_num,3,point_num,3,nucl_num)
-  integer*8 :: i,j,k, m, n,a
+  integer*8 :: i,j, m, n,a
   double precision :: c1
 
-  integer           :: l, il, ishell
-  integer*8         :: ishell_start, ishell_end
+  integer           :: l, il, k
+  integer*8         :: ishell_start, ishell_end, ishell
   integer           :: lstart(0:20)
 
   integer         , allocatable  ::  ao_index(:)
@@ -7032,8 +7033,9 @@ integer function qmckl_compute_forces_mo_l_doc(context, &
   real    (c_double )   , intent(in)         :: coefficient_t(mo_num,ao_num)
   real    (c_double )   , intent(in)         :: ao_hessian(ao_num,4,point_num,3,nucl_num)
   real    (c_double )   , intent(out)        :: forces_mo_l(mo_num,point_num,3,nucl_num)
-  integer*8 :: i,j,k, m, n,a, l, il, ishell, ishell_start, ishell_end
+  integer*8 :: i,j, m, n,a, il, ishell, ishell_start, ishell_end
   integer           :: lstart(0:20)
+  integer           :: l, k
   double precision :: c1
 
   integer         , allocatable  ::  ao_index(:)

org/qmckl_jastrow_champ_single.org

@@ -8535,16 +8535,21 @@ qmckl_get_jastrow_champ_single_accept(qmckl_context context)
 
   int shift8, shift9, shift10, shift11, shift12, shift13, shift14;
 
+  shift2 = ctx->electron.num*ctx->electron.num;
+  shift5 = ctx->electron.num*4*ctx->electron.num;
+  shift6 = ctx->electron.num*4;
+  shift11 = ctx->nucleus.num*4*ctx->electron.num;
+  shift13 = ctx->nucleus.num*4;
+  shift14 = ctx->nucleus.num*ctx->electron.num;
+
+
   if (ctx->jastrow_champ.cord_num > 0) {
 
     shift1 = (ctx->jastrow_champ.cord_num+1)*ctx->electron.num*ctx->electron.num;
-    shift2 = ctx->electron.num*ctx->electron.num;
 
     shift3 = (ctx->jastrow_champ.cord_num+1)*ctx->electron.num;
 
     shift4 = (ctx->jastrow_champ.cord_num+1)*ctx->electron.num*4*ctx->electron.num;
-    shift5 = ctx->electron.num*4*ctx->electron.num;
-    shift6 = ctx->electron.num*4;
 
     shift7 = (ctx->jastrow_champ.cord_num+1)*ctx->electron.num*4;
 
@@ -8553,12 +8558,7 @@ qmckl_get_jastrow_champ_single_accept(qmckl_context context)
 
     shift10 = (ctx->jastrow_champ.cord_num+1)*ctx->nucleus.num*4*ctx->electron.num;
 
-    shift11 = ctx->nucleus.num*4*ctx->electron.num;
-
     shift12 = (ctx->jastrow_champ.cord_num+1)*ctx->nucleus.num*4;
-    shift13 = ctx->nucleus.num*4;
-
-    shift14 = ctx->nucleus.num*ctx->electron.num;
 
     for (int nw = 0; nw < ctx->electron.walker.num; nw++) {
       ctx->jastrow_champ.factor_een[nw] = ctx->jastrow_champ.factor_een[nw] + ctx->single_point.delta_een[nw];