subroutine allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent,nGrid) ! Allocate quadrature grid with numgrid (Radovan Bast) use numgrid use, intrinsic :: iso_c_binding, only: c_ptr implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nNuc double precision,intent(in) :: ZNuc(nNuc) double precision,intent(in) :: rNuc(nNuc,ncart) integer,intent(in) :: nShell integer,intent(in) :: TotAngMomShell(maxShell) double precision,intent(in) :: ExpShell(maxShell,maxK) integer,intent(in) :: max_ang_mom(nNuc) double precision,intent(in) :: min_exponent(nNuc,maxL+1) double precision,intent(in) :: max_exponent(nNuc) ! Local variables integer :: iNuc double precision :: radial_precision integer :: min_num_angular_points integer :: max_num_angular_points integer :: num_points integer :: center_index type(c_ptr) :: context ! Output variables integer,intent(out) :: nGrid ! Set useful variables radial_precision = 1d-12 min_num_angular_points = 6 ! SG-0 max_num_angular_points = 170 ! SG-3 ! Get total number of grid points nGrid = 0 do iNuc=1,nNuc context = numgrid_new_atom_grid(radial_precision, & min_num_angular_points, & max_num_angular_points, & int(ZNuc(iNuc)), & max_exponent(iNuc), & max_ang_mom(iNuc), & min_exponent(iNuc,:) ) nGrid = nGrid + numgrid_get_num_grid_points(context) call numgrid_free_atom_grid(context) end do end subroutine allocate_grid