modified example in grid_becke

INSTALL.rst

@@ -86,7 +86,7 @@ The following packages are supported by the :command:`configure` installer:
 * irpf90 
 * zeromq 
 * f77zmq ( :math:`\approx` 3 minutes)
-* ocaml 
+* ocaml  ( :math:`\approx` 9 minutes)
 * ezfio 
 * emsl 
 * docopt 

configure

@@ -302,19 +302,19 @@ done
 
 NINJA=$(find_exe ninja)
 if [[ ${NINJA} = not_found ]] ; then
-        echo "Ninja is not installed."
+        echo "ninja is not installed."
         fail
 fi
 
 IRPF90=$(find_exe irpf90)
 if [[ ${IRPF90} = not_found ]] ; then
-        echo "IRPf90 is not installed."
+        echo "irpf90 is not installed."
         fail
 fi
 
 ZEROMQ=$(find_lib -lzmq)
 if [[ ${ZEROMQ} = not_found ]] ; then
-        echo "ZeroMQ is not installed."
+        echo "zeromq is not installed."
         fail
 fi
 
@@ -338,13 +338,13 @@ fi
 
 EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
 if [[ ${EZFIO} = not_found ]] ; then
-        echo "EZFIO is not installed."
+        echo "ezfio is not installed."
         fail
 fi
 
 EMSL=$(find_dir "${QP_ROOT}"/external/emsl)
 if [[ ${EMSL} = not_found ]] ; then
-        echo "EMSL is not installed."
+        echo "emsl is not installed."
         fail
 fi
 

src/becke_numerical_grid/example.irp.f

@@ -39,7 +39,7 @@ subroutine example_becke_numerical_grid
   double precision :: distance, f_r
   ! you compute the function to be integrated 
   distance = dsqrt( (r(1) - center(1))**2 +  (r(2) - center(2))**2 + (r(3) - center(3))**2 )
-  f_r = dexp(-alpha * distance)
+  f_r = dexp(-alpha * distance*distance)
   ! you add the contribution of the grid point to the integral 
   integral_1 += f_r * weight
  enddo
@@ -60,7 +60,7 @@ subroutine example_becke_numerical_grid
     r(3) = grid_points_per_atom(3,k,j,i)
     weight = final_weight_at_r(k,j,i)
     distance = dsqrt( (r(1) - center(1))**2 +  (r(2) - center(2))**2 + (r(3) - center(3))**2 )
-    f_r = dexp(-alpha * distance)
+    f_r = dexp(-alpha * distance*distance)
     integral_2 += f_r * weight
    enddo
   enddo