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Merge branch 'toto' of github.com:eginer/quantum_package

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Anthony Scemama 2019-01-14 22:43:18 +01:00
commit fedca82f17
2 changed files with 3 additions and 3 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

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