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105 lines
3.9 KiB
Fortran
105 lines
3.9 KiB
Fortran
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BEGIN_PROVIDER [double precision, angular_quadrature_points_extra, (n_points_extra_integration_angular,3) ]
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&BEGIN_PROVIDER [double precision, weights_angular_points_extra, (n_points_extra_integration_angular)]
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implicit none
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BEGIN_DOC
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! weights and grid points_extra 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_extra_integration_angular)
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double precision :: y(n_points_extra_integration_angular)
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double precision :: z(n_points_extra_integration_angular)
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double precision :: w(n_points_extra_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_extra_integration_angular)
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case (0006)
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call LD0006(X,Y,Z,W,n_points_extra_integration_angular)
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case (0014)
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call LD0014(X,Y,Z,W,n_points_extra_integration_angular)
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case (0026)
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call LD0026(X,Y,Z,W,n_points_extra_integration_angular)
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case (0038)
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call LD0038(X,Y,Z,W,n_points_extra_integration_angular)
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case (0050)
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call LD0050(X,Y,Z,W,n_points_extra_integration_angular)
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case (0074)
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call LD0074(X,Y,Z,W,n_points_extra_integration_angular)
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case (0086)
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call LD0086(X,Y,Z,W,n_points_extra_integration_angular)
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case (0110)
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call LD0110(X,Y,Z,W,n_points_extra_integration_angular)
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case (0146)
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call LD0146(X,Y,Z,W,n_points_extra_integration_angular)
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case (0170)
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call LD0170(X,Y,Z,W,n_points_extra_integration_angular)
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case (0194)
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call LD0194(X,Y,Z,W,n_points_extra_integration_angular)
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case (0230)
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call LD0230(X,Y,Z,W,n_points_extra_integration_angular)
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case (0266)
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call LD0266(X,Y,Z,W,n_points_extra_integration_angular)
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case (0302)
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call LD0302(X,Y,Z,W,n_points_extra_integration_angular)
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case (0350)
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call LD0350(X,Y,Z,W,n_points_extra_integration_angular)
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case (0434)
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call LD0434(X,Y,Z,W,n_points_extra_integration_angular)
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case (0590)
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call LD0590(X,Y,Z,W,n_points_extra_integration_angular)
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case (0770)
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call LD0770(X,Y,Z,W,n_points_extra_integration_angular)
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case (0974)
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call LD0974(X,Y,Z,W,n_points_extra_integration_angular)
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case (1202)
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call LD1202(X,Y,Z,W,n_points_extra_integration_angular)
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case (1454)
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call LD1454(X,Y,Z,W,n_points_extra_integration_angular)
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case (1730)
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call LD1730(X,Y,Z,W,n_points_extra_integration_angular)
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case (2030)
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call LD2030(X,Y,Z,W,n_points_extra_integration_angular)
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case (2354)
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call LD2354(X,Y,Z,W,n_points_extra_integration_angular)
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case (2702)
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call LD2702(X,Y,Z,W,n_points_extra_integration_angular)
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case (3074)
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call LD3074(X,Y,Z,W,n_points_extra_integration_angular)
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case (3470)
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call LD3470(X,Y,Z,W,n_points_extra_integration_angular)
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case (3890)
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call LD3890(X,Y,Z,W,n_points_extra_integration_angular)
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case (4334)
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call LD4334(X,Y,Z,W,n_points_extra_integration_angular)
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case (4802)
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call LD4802(X,Y,Z,W,n_points_extra_integration_angular)
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case (5294)
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call LD5294(X,Y,Z,W,n_points_extra_integration_angular)
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case (5810)
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call LD5810(X,Y,Z,W,n_points_extra_integration_angular)
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case default
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print *, irp_here//': wrong n_points_extra_integration_angular. See in ${QP_ROOT}/src/becke_numerical_grid/list_angular_grid to see the possible angular grid points_extra. Ex: '
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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_extra_integration_angular
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angular_quadrature_points_extra(i,1) = x(i)
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angular_quadrature_points_extra(i,2) = y(i)
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angular_quadrature_points_extra(i,3) = z(i)
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weights_angular_points_extra(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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