From a1415feab714faa2d40ef9bf667414f051e5268e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 9 Jan 2018 17:34:15 +0100 Subject: [PATCH] Bug H_Core guess --- plugins/Hartree_Fock/SCF.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/Hartree_Fock/SCF.irp.f b/plugins/Hartree_Fock/SCF.irp.f index 3d71d826..75a07145 100644 --- a/plugins/Hartree_Fock/SCF.irp.f +++ b/plugins/Hartree_Fock/SCF.irp.f @@ -23,7 +23,7 @@ subroutine create_guess mo_coef = ao_ortho_lowdin_coef TOUCH mo_coef mo_label = 'Guess' - call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label,.false.) + call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label,1,.false.) SOFT_TOUCH mo_coef mo_label else if (mo_guess_type == "Huckel") then call huckel_guess