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remove numgrid

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Pierre-Francois Loos 2023-07-03 22:33:50 +02:00
parent 5aff287039
commit 4f3b3102d3
2 changed files with 0 additions and 113 deletions
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113
src/numgrid/numgrid.f90
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@ -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

0
src/numgrid/obj/.gitignore vendored
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