tweak to list_near_atoms

aoterodelaroza · Mar 26, 2024 · 73cdde7 · 73cdde7
1 parent e21b682
commit 73cdde7
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/[email protected] b/src/[email protected]
@@ -233,7 +233,7 @@ module subroutine list_near_atoms(c,xp,icrd,sorted,nat,eid,dist,lvec,ishell0,up2
                 else
                    ib = (/modulo(ithis(1),c%nblock(1)), modulo(ithis(2),c%nblock(2)), modulo(ithis(3),c%nblock(3))/)
                    lvecx = real((ithis - ib) / c%nblock,8)
-                   lvecx = matmul(c%m_xr2c,real((ithis - ib) / c%nblock,8))
+                   lvecx = matmul(c%m_xr2c,lvecx)
                    xdif = lvecx - xorigc
                 end if