From d65c2cba57a1b794542432cef66d7a0619e17e90 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 2 Sep 2020 15:53:56 +0200 Subject: [PATCH] Fixed NaN bug in DIIS --- src/scf_utils/roothaan_hall_scf.irp.f | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f index faf23a51..91c85f5e 100644 --- a/src/scf_utils/roothaan_hall_scf.irp.f +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -208,8 +208,8 @@ END_DOC do j=1,dim_DIIS do i=1,dim_DIIS - j_DIIS = mod(iteration_SCF-j,max_dim_DIIS)+1 - i_DIIS = mod(iteration_SCF-i,max_dim_DIIS)+1 + j_DIIS = min(mod(iteration_SCF-j,max_dim_DIIS)+1,dim_DIIS) + i_DIIS = min(mod(iteration_SCF-i,max_dim_DIIS)+1,dim_DIIS) ! Compute product of two errors vectors