From 7679af0061f549703863375cc10a76f25ae4eade Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 26 Mar 2015 23:57:17 +0100 Subject: [PATCH] Improved Hartree-Fock convergence --- src/Hartree_Fock/damping_SCF.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Hartree_Fock/damping_SCF.irp.f b/src/Hartree_Fock/damping_SCF.irp.f index f0f59080..d55bc8b8 100644 --- a/src/Hartree_Fock/damping_SCF.irp.f +++ b/src/Hartree_Fock/damping_SCF.irp.f @@ -71,7 +71,7 @@ subroutine damping_SCF delta_alpha = D_new_alpha - D_alpha delta_beta = D_new_beta - D_beta - lambda = 1.d0 + lambda = .5d0 E_half = 0.d0 do while (E_half > E) HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha