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Created to_cube program. Not working.

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This commit is contained in:
Anthony Scemama 2009-12-09 09:48:50 +01:00
parent 3a98a6f9de
commit 8fb2d38a3a
2 changed files with 33 additions and 29 deletions
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29
src/grid.irp.f
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@ -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 = [ \

33
src/write_cube.irp.f Normal file
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@ -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