From 361c8cae530538c8700f924ae7b19fed5f5e3755 Mon Sep 17 00:00:00 2001 From: Alex Selimov Date: Tue, 12 Jan 2021 11:52:28 -0500 Subject: [PATCH] Some fixes to opt_disl code --- src/opt_disl.f90 | 13 ++++--------- 1 file changed, 4 insertions(+), 9 deletions(-) diff --git a/src/opt_disl.f90 b/src/opt_disl.f90 index 351b850..1833daa 100644 --- a/src/opt_disl.f90 +++ b/src/opt_disl.f90 @@ -150,8 +150,8 @@ module opt_disl log(r(ix)**2.0_dp + r(iy)**2.0_dp) & + (r(ix)**2.0_dp - r(iy)**2.0_dp)/(4.0_dp*(1.0_dp-poisson)& *(r(ix)**2.0_dp+r(iy)**2.0_dp))) - disp(3) = bs/(2.0_dp*pi) * actan - + disp(iz) = bs/(2.0_dp*pi) * actan + r_atom(:,i) = r_atom(:,i) + disp end do end if @@ -175,7 +175,7 @@ module opt_disl log(r(ix)**2.0_dp + r(iy)**2.0_dp) & + (r(ix)**2.0_dp - r(iy)**2.0_dp)/(4.0_dp*(1.0_dp-poisson)& *(r(ix)**2.0_dp+r(iy)**2.0_dp))) - disp(3) = bs/(2.0_dp*pi) * actan + disp(iz) = bs/(2.0_dp*pi) * actan r_node(:,ibasis,inod,i) = r_node(:,ibasis,inod,i) + disp @@ -184,8 +184,6 @@ module opt_disl end do end if - !Now make sure all atoms are wrapped back into the simulation cell - call wrap_atoms end subroutine disl @@ -269,6 +267,7 @@ module opt_disl call matrix_inverse(ss_ori, 3, ss_inv) !Apply the rotation + print *, ss_inv disp_transform = matmul(sub_box_ori(:,:,i), ss_inv) call matrix_inverse(disp_transform,3,inv_transform) @@ -329,8 +328,6 @@ module opt_disl end do end if - !Now make sure all atoms are wrapped back into the simulation cell - call wrap_atoms end subroutine dislgen @@ -544,8 +541,6 @@ module opt_disl end do return - !Now make sure all atoms are wrapped back into the simulation cell - call wrap_atoms end subroutine !********************************************************