mirror of
https://github.com/pfloos/quack
synced 2024-08-30 16:13:45 +02:00
114 lines
4.7 KiB
Fortran
114 lines
4.7 KiB
Fortran
|
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
|