mirror of
https://github.com/pfloos/quack
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114 lines
4.7 KiB
Fortran
114 lines
4.7 KiB
Fortran
module numgrid
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use, intrinsic :: iso_c_binding, only: c_ptr, c_double, c_int
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implicit none
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public numgrid_new_atom_grid
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public numgrid_free_atom_grid
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public numgrid_get_num_grid_points
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public numgrid_get_num_radial_grid_points
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public numgrid_get_grid
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public numgrid_get_radial_grid
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public numgrid_get_angular_grid
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private
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interface numgrid_new_atom_grid
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function numgrid_new_atom_grid(radial_precision, &
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min_num_angular_points, &
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max_num_angular_points, &
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proton_charge, &
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alpha_max, &
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max_l_quantum_number, &
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alpha_min) result(context) bind (c)
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import :: c_ptr, c_double, c_int
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type(c_ptr) :: context
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real(c_double), intent(in), value :: radial_precision
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integer(c_int), intent(in), value :: min_num_angular_points
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integer(c_int), intent(in), value :: max_num_angular_points
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integer(c_int), intent(in), value :: proton_charge
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real(c_double), intent(in), value :: alpha_max
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integer(c_int), intent(in), value :: max_l_quantum_number
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real(c_double), intent(in) :: alpha_min(*)
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end function
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end interface
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interface numgrid_free_atom_grid
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subroutine numgrid_free_atom_grid(context) bind (c)
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import :: c_ptr
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type(c_ptr), value :: context
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end subroutine
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end interface
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interface numgrid_get_num_grid_points
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function numgrid_get_num_grid_points(context) result(num_grid_points) bind (c)
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import :: c_ptr, c_int
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type(c_ptr), value :: context
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integer(c_int) :: num_grid_points
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end function
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end interface
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interface numgrid_get_num_radial_grid_points
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function numgrid_get_num_radial_grid_points(context) result(num_radial_grid_points) bind (c)
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import :: c_ptr, c_int
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type(c_ptr), value :: context
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integer(c_int) :: num_radial_grid_points
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end function
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end interface
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interface numgrid_get_grid
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subroutine numgrid_get_grid(context, &
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num_centers, &
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center_index, &
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x_coordinates_bohr, &
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y_coordinates_bohr, &
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z_coordinates_bohr, &
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proton_charges, &
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grid_x_bohr, &
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grid_y_bohr, &
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grid_z_bohr, &
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grid_w) bind (c)
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import :: c_ptr, c_double, c_int
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type(c_ptr), value :: context
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integer(c_int), intent(in), value :: num_centers
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integer(c_int), intent(in), value :: center_index
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real(c_double), intent(in) :: x_coordinates_bohr(*)
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real(c_double), intent(in) :: y_coordinates_bohr(*)
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real(c_double), intent(in) :: z_coordinates_bohr(*)
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integer(c_int), intent(in) :: proton_charges(*)
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real(c_double), intent(inout) :: grid_x_bohr(*)
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real(c_double), intent(inout) :: grid_y_bohr(*)
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real(c_double), intent(inout) :: grid_z_bohr(*)
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real(c_double), intent(inout) :: grid_w(*)
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end subroutine
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end interface
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interface numgrid_get_radial_grid
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subroutine numgrid_get_radial_grid(context, &
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radial_grid_r_bohr,&
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radial_grid_w) bind (c)
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import :: c_ptr, c_double, c_int
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type(c_ptr), value :: context
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real(c_double), intent(inout) :: radial_grid_r_bohr(*)
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real(c_double), intent(inout) :: radial_grid_w(*)
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end subroutine
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end interface
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interface numgrid_get_angular_grid
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subroutine numgrid_get_angular_grid(num_angular_grid_points, &
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angular_grid_x_bohr, &
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angular_grid_y_bohr, &
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angular_grid_z_bohr, &
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angular_grid_w) bind (c)
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import :: c_double, c_int
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integer(c_int), intent(in), value :: num_angular_grid_points
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real(c_double), intent(inout) :: angular_grid_x_bohr(*)
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real(c_double), intent(inout) :: angular_grid_y_bohr(*)
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real(c_double), intent(inout) :: angular_grid_z_bohr(*)
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real(c_double), intent(inout) :: angular_grid_w(*)
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end subroutine
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end interface
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end module
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