From 202d00ca3a65f50ad50aa23a9a2f665001b79a50 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 2 Sep 2020 17:09:19 +0200 Subject: [PATCH] minor change --- src/scf_utils/roothaan_hall_scf.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f index 2b231c2b..dc44e262 100644 --- a/src/scf_utils/roothaan_hall_scf.irp.f +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -214,9 +214,9 @@ END_DOC ! Compute the matrices B and X B_matrix_DIIS(:,:) = 0.d0 do j=1,dim_DIIS + j_DIIS = min(dim_DIIS,mod(iteration_SCF-j,max_dim_DIIS)+1) do i=1,dim_DIIS - j_DIIS = min(dim_DIIS,mod(iteration_SCF-j,max_dim_DIIS)+1) i_DIIS = min(dim_DIIS,mod(iteration_SCF-i,max_dim_DIIS)+1) ! Compute product of two errors vectors