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https://github.com/LCPQ/quantum_package
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modified example in grid_becke
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@ -86,7 +86,7 @@ The following packages are supported by the :command:`configure` installer:
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* irpf90
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* irpf90
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* zeromq
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* zeromq
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* f77zmq ( :math:`\approx` 3 minutes)
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* f77zmq ( :math:`\approx` 3 minutes)
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* ocaml
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* ocaml ( :math:`\approx` 9 minutes)
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* ezfio
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* ezfio
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* emsl
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* emsl
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* docopt
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* docopt
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10
configure
vendored
10
configure
vendored
@ -302,19 +302,19 @@ done
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NINJA=$(find_exe ninja)
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NINJA=$(find_exe ninja)
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if [[ ${NINJA} = not_found ]] ; then
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if [[ ${NINJA} = not_found ]] ; then
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echo "Ninja is not installed."
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echo "ninja is not installed."
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fail
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fail
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fi
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fi
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IRPF90=$(find_exe irpf90)
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IRPF90=$(find_exe irpf90)
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if [[ ${IRPF90} = not_found ]] ; then
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if [[ ${IRPF90} = not_found ]] ; then
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echo "IRPf90 is not installed."
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echo "irpf90 is not installed."
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fail
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fail
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fi
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fi
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ZEROMQ=$(find_lib -lzmq)
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ZEROMQ=$(find_lib -lzmq)
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if [[ ${ZEROMQ} = not_found ]] ; then
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if [[ ${ZEROMQ} = not_found ]] ; then
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echo "ZeroMQ is not installed."
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echo "zeromq is not installed."
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fail
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fail
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fi
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fi
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@ -338,13 +338,13 @@ fi
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EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
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EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
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if [[ ${EZFIO} = not_found ]] ; then
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if [[ ${EZFIO} = not_found ]] ; then
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echo "EZFIO is not installed."
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echo "ezfio is not installed."
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fail
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fail
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fi
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fi
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EMSL=$(find_dir "${QP_ROOT}"/external/emsl)
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EMSL=$(find_dir "${QP_ROOT}"/external/emsl)
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if [[ ${EMSL} = not_found ]] ; then
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if [[ ${EMSL} = not_found ]] ; then
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echo "EMSL is not installed."
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echo "emsl is not installed."
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fail
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fail
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fi
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fi
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@ -39,7 +39,7 @@ subroutine example_becke_numerical_grid
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double precision :: distance, f_r
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double precision :: distance, f_r
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! you compute the function to be integrated
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! you compute the function to be integrated
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distance = dsqrt( (r(1) - center(1))**2 + (r(2) - center(2))**2 + (r(3) - center(3))**2 )
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distance = dsqrt( (r(1) - center(1))**2 + (r(2) - center(2))**2 + (r(3) - center(3))**2 )
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f_r = dexp(-alpha * distance)
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f_r = dexp(-alpha * distance*distance)
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! you add the contribution of the grid point to the integral
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! you add the contribution of the grid point to the integral
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integral_1 += f_r * weight
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integral_1 += f_r * weight
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enddo
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enddo
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@ -60,7 +60,7 @@ subroutine example_becke_numerical_grid
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r(3) = grid_points_per_atom(3,k,j,i)
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r(3) = grid_points_per_atom(3,k,j,i)
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weight = final_weight_at_r(k,j,i)
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weight = final_weight_at_r(k,j,i)
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distance = dsqrt( (r(1) - center(1))**2 + (r(2) - center(2))**2 + (r(3) - center(3))**2 )
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distance = dsqrt( (r(1) - center(1))**2 + (r(2) - center(2))**2 + (r(3) - center(3))**2 )
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f_r = dexp(-alpha * distance)
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f_r = dexp(-alpha * distance*distance)
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integral_2 += f_r * weight
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integral_2 += f_r * weight
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enddo
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enddo
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enddo
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enddo
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