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https://github.com/LCPQ/quantum_package
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DFT integration works for non overlapping densities
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@ -5,7 +5,7 @@
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BEGIN_PROVIDER [integer, n_points_radial_grid]
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BEGIN_PROVIDER [integer, n_points_radial_grid]
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implicit none
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implicit none
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n_points_radial_grid = 100000
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n_points_radial_grid = 10000
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END_PROVIDER
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END_PROVIDER
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@ -24,15 +24,22 @@ END_PROVIDER
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double precision :: degre_rad
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double precision :: degre_rad
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degre_rad = 180.d0/pi
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degre_rad = 180.d0/pi
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accu = 0.d0
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accu = 0.d0
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do i = 1, n_points_integration_angular_lebedev
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!do i = 1, n_points_integration_angular_lebedev
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accu += weights_angular_integration_lebedev(i)
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! accu += weights_angular_integration_lebedev(i)
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weights_angular_points(i) = weights_angular_integration_lebedev(i) * 4.d0 * pi
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! weights_angular_points(i) = weights_angular_integration_lebedev(i) * 4.d0 * pi
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angular_quadrature_points(i,1) = dcos ( degre_rad * theta_angular_integration_lebedev(i)) &
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! angular_quadrature_points(i,1) = dcos ( degre_rad * theta_angular_integration_lebedev(i)) &
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* dsin ( degre_rad * phi_angular_integration_lebedev(i))
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! * dsin ( degre_rad * phi_angular_integration_lebedev(i))
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angular_quadrature_points(i,2) = dsin ( degre_rad * theta_angular_integration_lebedev(i)) &
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! angular_quadrature_points(i,2) = dsin ( degre_rad * theta_angular_integration_lebedev(i)) &
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* dsin ( degre_rad * phi_angular_integration_lebedev(i))
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! * dsin ( degre_rad * phi_angular_integration_lebedev(i))
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angular_quadrature_points(i,3) = dcos ( degre_rad * phi_angular_integration_lebedev(i))
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! angular_quadrature_points(i,3) = dcos ( degre_rad * phi_angular_integration_lebedev(i))
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enddo
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!!weights_angular_points(i) = weights_angular_integration_lebedev(i)
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!!angular_quadrature_points(i,1) = dcos ( degre_rad * phi_angular_integration_lebedev(i)) &
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!! * dsin ( degre_rad * theta_angular_integration_lebedev(i))
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!!angular_quadrature_points(i,2) = dsin ( degre_rad * phi_angular_integration_lebedev(i)) &
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!! * dsin ( degre_rad * theta_angular_integration_lebedev(i))
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!!angular_quadrature_points(i,3) = dcos ( degre_rad * theta_angular_integration_lebedev(i))
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!enddo
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print*,'ANGULAR'
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print*,'ANGULAR'
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print*,''
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print*,''
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print*,'accu = ',accu
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print*,'accu = ',accu
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@ -11,6 +11,9 @@ subroutine routine
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integer :: i
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integer :: i
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double precision :: accu(2)
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double precision :: accu(2)
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accu = 0.d0
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accu = 0.d0
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do i = 1, N_det
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call debug_det(psi_det(1,1,i),N_int)
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enddo
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do i = 1, nucl_num
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do i = 1, nucl_num
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accu(1) += integral_density_alpha_knowles_becke_per_atom(i)
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accu(1) += integral_density_alpha_knowles_becke_per_atom(i)
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accu(2) += integral_density_beta_knowles_becke_per_atom(i)
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accu(2) += integral_density_beta_knowles_becke_per_atom(i)
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@ -4,7 +4,7 @@ BEGIN_PROVIDER [integer, degree_max_integration_lebedev]
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! needed for the angular integration according to LEBEDEV formulae
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! needed for the angular integration according to LEBEDEV formulae
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END_DOC
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END_DOC
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implicit none
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implicit none
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degree_max_integration_lebedev= 3
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degree_max_integration_lebedev= 7
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END_PROVIDER
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END_PROVIDER
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