diff --git a/src/becke_numerical_grid/grid_becke.irp.f b/src/becke_numerical_grid/grid_becke.irp.f index bedf0a84..79f15c9a 100644 --- a/src/becke_numerical_grid/grid_becke.irp.f +++ b/src/becke_numerical_grid/grid_becke.irp.f @@ -39,75 +39,6 @@ BEGIN_PROVIDER [integer, n_points_grid_per_atom] END_DOC n_points_grid_per_atom = n_points_integration_angular * n_points_radial_grid -END_PROVIDER - - 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 (5810) - call LD5810(X,Y,Z,W,n_points_integration_angular) - - case (2030) - call LD2030(X,Y,Z,W,n_points_integration_angular) - - case (1202) - call LD1202(X,Y,Z,W,n_points_integration_angular) - - case (0590) - call LD0590(X,Y,Z,W,n_points_integration_angular) - - case (302) - call LD0302(X,Y,Z,W,n_points_integration_angular) - - case (266) - call LD0266(X,Y,Z,W,n_points_integration_angular) - - case (194) - call LD0194(X,Y,Z,W,n_points_integration_angular) - - case (170) - call LD0170(X,Y,Z,W,n_points_integration_angular) - - case (74) - call LD0074(X,Y,Z,W,n_points_integration_angular) - - case (50) - call LD0050(X,Y,Z,W,n_points_integration_angular) - - case default - print *, irp_here//': wrong n_points_integration_angular. Expected:' - 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 BEGIN_PROVIDER [integer , m_knowles]