diff --git a/src/numgrid/numgrid.f90 b/src/numgrid/numgrid.f90 deleted file mode 100644 index 2717e6b..0000000 --- a/src/numgrid/numgrid.f90 +++ /dev/null @@ -1,113 +0,0 @@ -module numgrid - - use, intrinsic :: iso_c_binding, only: c_ptr, c_double, c_int - - implicit none - - public numgrid_new_atom_grid - public numgrid_free_atom_grid - public numgrid_get_num_grid_points - public numgrid_get_num_radial_grid_points - public numgrid_get_grid - public numgrid_get_radial_grid - public numgrid_get_angular_grid - - private - - interface numgrid_new_atom_grid - function numgrid_new_atom_grid(radial_precision, & - min_num_angular_points, & - max_num_angular_points, & - proton_charge, & - alpha_max, & - max_l_quantum_number, & - alpha_min) result(context) bind (c) - import :: c_ptr, c_double, c_int - type(c_ptr) :: context - real(c_double), intent(in), value :: radial_precision - integer(c_int), intent(in), value :: min_num_angular_points - integer(c_int), intent(in), value :: max_num_angular_points - integer(c_int), intent(in), value :: proton_charge - real(c_double), intent(in), value :: alpha_max - integer(c_int), intent(in), value :: max_l_quantum_number - real(c_double), intent(in) :: alpha_min(*) - end function - end interface - - interface numgrid_free_atom_grid - subroutine numgrid_free_atom_grid(context) bind (c) - import :: c_ptr - type(c_ptr), value :: context - end subroutine - end interface - - interface numgrid_get_num_grid_points - function numgrid_get_num_grid_points(context) result(num_grid_points) bind (c) - import :: c_ptr, c_int - type(c_ptr), value :: context - integer(c_int) :: num_grid_points - end function - end interface - - interface numgrid_get_num_radial_grid_points - function numgrid_get_num_radial_grid_points(context) result(num_radial_grid_points) bind (c) - import :: c_ptr, c_int - type(c_ptr), value :: context - integer(c_int) :: num_radial_grid_points - end function - end interface - - interface numgrid_get_grid - subroutine numgrid_get_grid(context, & - num_centers, & - center_index, & - x_coordinates_bohr, & - y_coordinates_bohr, & - z_coordinates_bohr, & - proton_charges, & - grid_x_bohr, & - grid_y_bohr, & - grid_z_bohr, & - grid_w) bind (c) - import :: c_ptr, c_double, c_int - type(c_ptr), value :: context - integer(c_int), intent(in), value :: num_centers - integer(c_int), intent(in), value :: center_index - real(c_double), intent(in) :: x_coordinates_bohr(*) - real(c_double), intent(in) :: y_coordinates_bohr(*) - real(c_double), intent(in) :: z_coordinates_bohr(*) - integer(c_int), intent(in) :: proton_charges(*) - real(c_double), intent(inout) :: grid_x_bohr(*) - real(c_double), intent(inout) :: grid_y_bohr(*) - real(c_double), intent(inout) :: grid_z_bohr(*) - real(c_double), intent(inout) :: grid_w(*) - end subroutine - end interface - - interface numgrid_get_radial_grid - subroutine numgrid_get_radial_grid(context, & - radial_grid_r_bohr,& - radial_grid_w) bind (c) - import :: c_ptr, c_double, c_int - type(c_ptr), value :: context - real(c_double), intent(inout) :: radial_grid_r_bohr(*) - real(c_double), intent(inout) :: radial_grid_w(*) - end subroutine - end interface - - interface numgrid_get_angular_grid - subroutine numgrid_get_angular_grid(num_angular_grid_points, & - angular_grid_x_bohr, & - angular_grid_y_bohr, & - angular_grid_z_bohr, & - angular_grid_w) bind (c) - import :: c_double, c_int - integer(c_int), intent(in), value :: num_angular_grid_points - real(c_double), intent(inout) :: angular_grid_x_bohr(*) - real(c_double), intent(inout) :: angular_grid_y_bohr(*) - real(c_double), intent(inout) :: angular_grid_z_bohr(*) - real(c_double), intent(inout) :: angular_grid_w(*) - end subroutine - end interface - -end module diff --git a/src/numgrid/obj/.gitignore b/src/numgrid/obj/.gitignore deleted file mode 100644 index e69de29..0000000