diff --git a/src/grid.irp.f b/src/grid.irp.f index fb4f8cd..89a37b8 100644 --- a/src/grid.irp.f +++ b/src/grid.irp.f @@ -67,35 +67,6 @@ END_PROVIDER -!subroutine write_grid_eplf -! implicit none -! integer :: i -! integer :: l -! integer :: ix, iy, iz -! if (.not.mpi_master) then -! return -! endif -! open(unit=99,file=grid_cube_filename,status='UNKNOWN',action='WRITE') -! write (99,*) 'Cube File' -! write (99,*) 'Analytical EPLF grid' -! write (99,10) nucl_num,(grid_eplf_origin(i), i=1,3) -! write (99,10) grid_eplf_x_num, grid_eplf_step(1), 0., 0. -! write (99,10) grid_eplf_y_num, 0., grid_eplf_step(2), 0. -! write (99,10) grid_eplf_z_num, 0., 0., grid_eplf_step(3) -! do i=1,nucl_num -! write (99,11) int(nucl_charge(i)), nucl_charge(i), (nucl_coord(i,l),l=1,3) -! enddo -! do ix = 1, grid_eplf_x_num -! do iy = 1, grid_eplf_y_num -! write (99,20) (grid_eplf(ix,iy,iz), iz=1, grid_eplf_z_num) -! enddo -! enddo -! 10 format (2X,I3,3(2X,F10.6)) -! 11 format (2X,I3,4(2X,F10.6)) -! 20 format (6(E13.5)) -! close(99) -!end - BEGIN_SHELL [ /usr/bin/python ] grids = [ \ diff --git a/src/write_cube.irp.f b/src/write_cube.irp.f new file mode 100644 index 0000000..61a9608 --- /dev/null +++ b/src/write_cube.irp.f @@ -0,0 +1,33 @@ +program write_cube + implicit none + + integer :: i + integer :: l + integer :: ix, iy, iz + + if (.not.mpi_master) then + return + endif + open(unit=99,file=grid_cube_filename,status='UNKNOWN',action='WRITE') + write (99,*) 'Cube File' + write (99,*) 'Analytical EPLF grid' + write (99,10) nucl_num,(grid_eplf_origin(i), i=1,3) + write (99,10) grid_eplf_x_num, grid_eplf_step(1), 0., 0. + write (99,10) grid_eplf_y_num, 0., grid_eplf_step(2), 0. + write (99,10) grid_eplf_z_num, 0., 0., grid_eplf_step(3) + do i=1,nucl_num + write (99,11) integer(nucl_charge(i)), nucl_charge(i), + (nucl_coord(i,l),l=1,3) + enddo + do ix = 1, grid_eplf_x_num + do iy = 1, grid_eplf_y_num + write (99,20) (grid_eplf(ix,iy,iz), iz=1, grid_eplf_z_num) + enddo + enddo + 10 format (2X,I3,3(2X,F10.6)) + 11 format (2X,I3,4(2X,F10.6)) + 20 format (6(E13.5)) + close(99) + +end +