From 591762d2591ee26b79313f1ea661685b0b7edf4c Mon Sep 17 00:00:00 2001 From: Alex Selimov Date: Wed, 4 Dec 2019 21:03:13 -0500 Subject: [PATCH] Latest attempts to get the lammpscac data format working --- src/mode_create.f90 | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/mode_create.f90 b/src/mode_create.f90 index 53880c9..6c465a3 100644 --- a/src/mode_create.f90 +++ b/src/mode_create.f90 @@ -95,9 +95,9 @@ module mode_create do inod = 1, 8 do i = 1,3 if(is_equal(cubic_cell(i, inod),0.0_dp)) then - adjustVar(i,inod) = -0.5_dp*esize + adjustVar(i,inod) = -0.5_dp else - adjustVar(i, inod) = 0.5_dp*esize + adjustVar(i, inod) = 0.5_dp end if end do end do @@ -113,7 +113,7 @@ module mode_create do inod = 1, max_ng_node do ibasis = 1, basisnum(1) r_node_temp(:,ibasis,inod) = lattice_parameter*matmul(orient, & - matmul(fcc_mat, esize*(cubic_cell(:,inod)+adjustVar(:,inod)))) & + matmul(fcc_mat, (esize+1)*cubic_cell(:,inod)+adjustVar(:,inod))) & + basis_pos(:,ibasis,1) end do end do