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added all possible angular grid points as possible choices
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@ -39,75 +39,6 @@ BEGIN_PROVIDER [integer, n_points_grid_per_atom]
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END_DOC
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n_points_grid_per_atom = n_points_integration_angular * n_points_radial_grid
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END_PROVIDER
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BEGIN_PROVIDER [double precision, angular_quadrature_points, (n_points_integration_angular,3) ]
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&BEGIN_PROVIDER [double precision, weights_angular_points, (n_points_integration_angular)]
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implicit none
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BEGIN_DOC
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! weights and grid points for the integration on the angular variables on
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! the unit sphere centered on (0,0,0)
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! According to the LEBEDEV scheme
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END_DOC
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include 'constants.include.F'
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integer :: i
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double precision :: accu
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double precision :: degre_rad
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double precision :: x(n_points_integration_angular)
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double precision :: y(n_points_integration_angular)
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double precision :: z(n_points_integration_angular)
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double precision :: w(n_points_integration_angular)
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degre_rad = pi/180.d0
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accu = 0.d0
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select case (n_points_integration_angular)
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case (5810)
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call LD5810(X,Y,Z,W,n_points_integration_angular)
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case (2030)
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call LD2030(X,Y,Z,W,n_points_integration_angular)
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case (1202)
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call LD1202(X,Y,Z,W,n_points_integration_angular)
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case (0590)
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call LD0590(X,Y,Z,W,n_points_integration_angular)
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case (302)
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call LD0302(X,Y,Z,W,n_points_integration_angular)
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case (266)
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call LD0266(X,Y,Z,W,n_points_integration_angular)
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case (194)
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call LD0194(X,Y,Z,W,n_points_integration_angular)
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case (170)
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call LD0170(X,Y,Z,W,n_points_integration_angular)
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case (74)
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call LD0074(X,Y,Z,W,n_points_integration_angular)
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case (50)
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call LD0050(X,Y,Z,W,n_points_integration_angular)
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case default
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print *, irp_here//': wrong n_points_integration_angular. Expected:'
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print *, '[ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ]'
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stop -1
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end select
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do i = 1, n_points_integration_angular
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angular_quadrature_points(i,1) = x(i)
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angular_quadrature_points(i,2) = y(i)
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angular_quadrature_points(i,3) = z(i)
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weights_angular_points(i) = w(i) * 4.d0 * pi
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accu += w(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer , m_knowles]
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