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Tidy up lack of force output 

Not implemented yet; tidy to ensure that no problems arise
This commit is contained in:
David Bowler 2023-05-11 13:48:54 +01:00
parent 7758804750
commit b2c35780b9
1 changed files with 4 additions and 3 deletions
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7
tools/PostProcessing/output_module.f90
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@ -144,11 +144,12 @@ contains
write(17,'("PRIMCOORD ",i8)') step
write(17,fmt='(2i8)') ni_in_cell, 1
if(flag_write_forces) then
write(*,fmt='(4x,"Force output not yet implemented; just writing positions")')
do i=1,ni_in_cell
atom_name = adjustr(species_label(species_glob(i))(1:2))
write(17,'(a4,6f16.8)') atom_name, atom_coord(:,i)*BohrToAng,&
tot_force(:,i)*HaToeV/BohrToAng
! species_glob(i),flag_move_atom(1,i),flag_move_atom(2,i), &
write(17,'(a4,3f16.8)') atom_name, atom_coord(:,i)*BohrToAng
!write(17,'(a4,6f16.8)') atom_name, atom_coord(:,i)*BohrToAng,&
! tot_force(:,i)*HaToeV/BohrToAng
end do
else if(flag_write_spin_moments) then
! Read spins