From bee9f60769a31831b199d24f3b88c6b1e3d08f66 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 16 Jun 2017 17:48:09 +0200 Subject: [PATCH] Fixed DIIS --- plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f | 3 --- 1 file changed, 3 deletions(-) diff --git a/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f b/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f index 9aa66614..5d8097d9 100644 --- a/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f +++ b/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f @@ -72,10 +72,7 @@ END_DOC Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0 Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0 - level_shift_save = level_shift - level_shift += max_error_DIIS TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta - level_shift = level_shift_save endif