mirror of
https://gitlab.com/scemama/eplf
synced 2024-06-01 19:05:27 +02:00
34 lines
867 B
FortranFixed
34 lines
867 B
FortranFixed
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program write_cube
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implicit none
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integer :: i
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integer :: l
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integer :: ix, iy, iz
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if (.not.mpi_master) then
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return
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endif
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open(unit=99,file=grid_cube_filename,status='UNKNOWN',action='WRITE')
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write (99,*) 'Cube File'
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write (99,*) 'Analytical EPLF grid'
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write (99,10) nucl_num,(grid_eplf_origin(i), i=1,3)
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write (99,10) grid_eplf_x_num, grid_eplf_step(1), 0., 0.
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write (99,10) grid_eplf_y_num, 0., grid_eplf_step(2), 0.
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write (99,10) grid_eplf_z_num, 0., 0., grid_eplf_step(3)
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do i=1,nucl_num
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write (99,11) integer(nucl_charge(i)), nucl_charge(i),
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(nucl_coord(i,l),l=1,3)
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enddo
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do ix = 1, grid_eplf_x_num
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do iy = 1, grid_eplf_y_num
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write (99,20) (grid_eplf(ix,iy,iz), iz=1, grid_eplf_z_num)
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enddo
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enddo
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10 format (2X,I3,3(2X,F10.6))
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11 format (2X,I3,4(2X,F10.6))
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20 format (6(E13.5))
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close(99)
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end
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