BEGIN_PROVIDER [double precision, angular_quadrature_points, (n_points_integration_angular,3) ] &BEGIN_PROVIDER [double precision, weights_angular_points, (n_points_integration_angular)] implicit none BEGIN_DOC ! weights and grid points for the integration on the angular variables on ! the unit sphere centered on (0,0,0) ! According to the LEBEDEV scheme END_DOC include 'constants.include.F' integer :: i double precision :: accu double precision :: degre_rad double precision :: x(n_points_integration_angular) double precision :: y(n_points_integration_angular) double precision :: z(n_points_integration_angular) double precision :: w(n_points_integration_angular) degre_rad = pi/180.d0 accu = 0.d0 select case (n_points_integration_angular) case (0006) call LD0006(X,Y,Z,W,n_points_integration_angular) case (0014) call LD0014(X,Y,Z,W,n_points_integration_angular) case (0026) call LD0026(X,Y,Z,W,n_points_integration_angular) case (0038) call LD0038(X,Y,Z,W,n_points_integration_angular) case (0050) call LD0050(X,Y,Z,W,n_points_integration_angular) case (0074) call LD0074(X,Y,Z,W,n_points_integration_angular) case (0086) call LD0086(X,Y,Z,W,n_points_integration_angular) case (0110) call LD0110(X,Y,Z,W,n_points_integration_angular) case (0146) call LD0146(X,Y,Z,W,n_points_integration_angular) case (0170) call LD0170(X,Y,Z,W,n_points_integration_angular) case (0194) call LD0194(X,Y,Z,W,n_points_integration_angular) case (0230) call LD0230(X,Y,Z,W,n_points_integration_angular) case (0266) call LD0266(X,Y,Z,W,n_points_integration_angular) case (0302) call LD0302(X,Y,Z,W,n_points_integration_angular) case (0350) call LD0350(X,Y,Z,W,n_points_integration_angular) case (0434) call LD0434(X,Y,Z,W,n_points_integration_angular) case (0590) call LD0590(X,Y,Z,W,n_points_integration_angular) case (0770) call LD0770(X,Y,Z,W,n_points_integration_angular) case (0974) call LD0974(X,Y,Z,W,n_points_integration_angular) case (1202) call LD1202(X,Y,Z,W,n_points_integration_angular) case (1454) call LD1454(X,Y,Z,W,n_points_integration_angular) case (1730) call LD1730(X,Y,Z,W,n_points_integration_angular) case (2030) call LD2030(X,Y,Z,W,n_points_integration_angular) case (2354) call LD2354(X,Y,Z,W,n_points_integration_angular) case (2702) call LD2702(X,Y,Z,W,n_points_integration_angular) case (3074) call LD3074(X,Y,Z,W,n_points_integration_angular) case (3470) call LD3470(X,Y,Z,W,n_points_integration_angular) case (3890) call LD3890(X,Y,Z,W,n_points_integration_angular) case (4334) call LD4334(X,Y,Z,W,n_points_integration_angular) case (4802) call LD4802(X,Y,Z,W,n_points_integration_angular) case (5294) call LD5294(X,Y,Z,W,n_points_integration_angular) case (5810) call LD5810(X,Y,Z,W,n_points_integration_angular) case default print *, irp_here//': wrong n_points_integration_angular. See in ${QP_ROOT}/src/becke_numerical_grid/list_angular_grid to see the possible angular grid points. Ex: ' print *, '[ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ]' stop -1 end select do i = 1, n_points_integration_angular angular_quadrature_points(i,1) = x(i) angular_quadrature_points(i,2) = y(i) angular_quadrature_points(i,3) = z(i) weights_angular_points(i) = w(i) * 4.d0 * pi accu += w(i) enddo END_PROVIDER