From c56e918966c9dd7de59c508c03b811f717556025 Mon Sep 17 00:00:00 2001 From: "Igor S. Gerasimov" Date: Fri, 25 Feb 2022 18:42:13 +0900 Subject: [PATCH] center_tmp is not declared --- sub.f90 | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/sub.f90 b/sub.f90 index 9721574..590b38b 100644 --- a/sub.f90 +++ b/sub.f90 @@ -867,10 +867,10 @@ do while(.true.) allocate(b(nprims)) allocate(CO(nmo,nprims)) do idup=0,numdup - a(ncenter_tmp*idup+1:ncenter_tmp*(idup+1))=a_tmp(1:center_tmp) - a(ncenter_tmp*idup+1:ncenter_tmp*(idup+1))%x=a_tmp(1:center_tmp)%x+pbctransx*idup - a(ncenter_tmp*idup+1:ncenter_tmp*(idup+1))%y=a_tmp(1:center_tmp)%y+pbctransy*idup - a(ncenter_tmp*idup+1:ncenter_tmp*(idup+1))%z=a_tmp(1:center_tmp)%z+pbctransz*idup + a(ncenter_tmp*idup+1:ncenter_tmp*(idup+1))=a_tmp(1:ncenter_tmp) + a(ncenter_tmp*idup+1:ncenter_tmp*(idup+1))%x=a_tmp(1:ncenter_tmp)%x+pbctransx*idup + a(ncenter_tmp*idup+1:ncenter_tmp*(idup+1))%y=a_tmp(1:ncenter_tmp)%y+pbctransy*idup + a(ncenter_tmp*idup+1:ncenter_tmp*(idup+1))%z=a_tmp(1:ncenter_tmp)%z+pbctransz*idup b(nprims_tmp*idup+1:nprims_tmp*(idup+1))=b_tmp(1:nprims_tmp) b(nprims_tmp*idup+1:nprims_tmp*(idup+1))%center=b_tmp(1:nprims_tmp)%center+ncenter_tmp*idup CO(:,nprims_tmp*idup+1:nprims_tmp*(idup+1))=CO_tmp(:,1:nprims_tmp) !Notice that the orbitals do not satisify normalization condition any more, and the orbital occupation number will be artifical -- 2.31.1