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modified example in grid_becke

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This commit is contained in:
Emmanuel Giner 2019-01-14 15:29:01 +01:00
parent 218ccae739
commit 7d4690a669
3 changed files with 8 additions and 8 deletions
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2
INSTALL.rst
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@ -86,7 +86,7 @@ The following packages are supported by the :command:`configure` installer:
* irpf90 * irpf90
* zeromq * zeromq
* f77zmq ( :math:`\approx` 3 minutes) * f77zmq ( :math:`\approx` 3 minutes)
* ocaml * ocaml ( :math:`\approx` 9 minutes)
* ezfio * ezfio
* emsl * emsl
* docopt * docopt

10
configure vendored
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@ -302,19 +302,19 @@ done
NINJA=$(find_exe ninja) NINJA=$(find_exe ninja)
if [[ ${NINJA} = not_found ]] ; then if [[ ${NINJA} = not_found ]] ; then
echo "Ninja is not installed." echo "ninja is not installed."
fail fail
fi fi
IRPF90=$(find_exe irpf90) IRPF90=$(find_exe irpf90)
if [[ ${IRPF90} = not_found ]] ; then if [[ ${IRPF90} = not_found ]] ; then
echo "IRPf90 is not installed." echo "irpf90 is not installed."
fail fail
fi fi
ZEROMQ=$(find_lib -lzmq) ZEROMQ=$(find_lib -lzmq)
if [[ ${ZEROMQ} = not_found ]] ; then if [[ ${ZEROMQ} = not_found ]] ; then
echo "ZeroMQ is not installed." echo "zeromq is not installed."
fail fail
fi fi
@ -338,13 +338,13 @@ fi
EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio) EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
if [[ ${EZFIO} = not_found ]] ; then if [[ ${EZFIO} = not_found ]] ; then
echo "EZFIO is not installed." echo "ezfio is not installed."
fail fail
fi fi
EMSL=$(find_dir "${QP_ROOT}"/external/emsl) EMSL=$(find_dir "${QP_ROOT}"/external/emsl)
if [[ ${EMSL} = not_found ]] ; then if [[ ${EMSL} = not_found ]] ; then
echo "EMSL is not installed." echo "emsl is not installed."
fail fail
fi fi

4
src/becke_numerical_grid/example.irp.f
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@ -39,7 +39,7 @@ subroutine example_becke_numerical_grid
double precision :: distance, f_r double precision :: distance, f_r
! you compute the function to be integrated ! you compute the function to be integrated
distance = dsqrt( (r(1) - center(1))**2 + (r(2) - center(2))**2 + (r(3) - center(3))**2 ) 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 ! you add the contribution of the grid point to the integral
integral_1 += f_r * weight integral_1 += f_r * weight
enddo enddo
@ -60,7 +60,7 @@ subroutine example_becke_numerical_grid
r(3) = grid_points_per_atom(3,k,j,i) r(3) = grid_points_per_atom(3,k,j,i)
weight = final_weight_at_r(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 ) 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 integral_2 += f_r * weight
enddo enddo
enddo enddo