From b2c35780b9feb037ec37fddc735ac9d80170d022 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Thu, 11 May 2023 13:48:54 +0100 Subject: [PATCH] Tidy up lack of force output Not implemented yet; tidy to ensure that no problems arise --- tools/PostProcessing/output_module.f90 | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/tools/PostProcessing/output_module.f90 b/tools/PostProcessing/output_module.f90 index 3743ba51..aa36ecc5 100644 --- a/tools/PostProcessing/output_module.f90 +++ b/tools/PostProcessing/output_module.f90 @@ -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