From 73cdde7bb9093cfa9c16f8021fb3b70da98e3eea Mon Sep 17 00:00:00 2001 From: Alberto Otero de la Roza Date: Tue, 26 Mar 2024 10:46:14 +0100 Subject: [PATCH] tweak to list_near_atoms --- src/crystalmod@env.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/crystalmod@env.f90 b/src/crystalmod@env.f90 index d1f8059c..18336ee7 100644 --- a/src/crystalmod@env.f90 +++ b/src/crystalmod@env.f90 @@ -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