From 07d7edb128be052e44326e8746586168a8d512c5 Mon Sep 17 00:00:00 2001 From: Gus Hart Date: Tue, 10 Sep 2019 09:54:34 -0600 Subject: [PATCH] 'io_utils' added some info when writing one of the debug files --- src/io_utils.f90 | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/src/io_utils.f90 b/src/io_utils.f90 index bbc6f78a..998c6650 100644 --- a/src/io_utils.f90 +++ b/src/io_utils.f90 @@ -657,7 +657,7 @@ END SUBROUTINE write_lattice_symmetry_ops SUBROUTINE write_rotperms_list(rpList,listfile) type(RotPermList), intent(in) :: rpList character(80), intent(in) :: listfile - integer nP, iP + integer nP, iP, iD open(11,file=listfile) nP = rpList%nL if(size(rpList%perm,1)/=rpList%nL) stop "rp list not initialized correctly (write_rotperms_list in io_utils)" @@ -670,6 +670,12 @@ SUBROUTINE write_rotperms_list(rpList,listfile) do iP = 1, nP write(11,'("Perm #: ",i5,1x,"Perm: ",40(i4,1x))') iP, rpList%perm(iP,:) enddo + write(11,'(/,"Shifts required to move point inside unit cell after operation:")') + do iD = 1, size(rpList%v,2) + do iP = 1, nP + write(11,'("Perm #:",i3,1x,"iD:",i2," v: ",3(f8.4,1x))') iP, iD, rpList%v(:,iD,iP) + enddo + enddo close(11) END SUBROUTINE write_rotperms_list