From 74f491510aadec0700f4ee392782d0acdb7a7167 Mon Sep 17 00:00:00 2001 From: Alexander Hampel Date: Fri, 2 Aug 2024 14:13:26 -0400 Subject: [PATCH] [fix] initial self-energy from dc for magnetic calculation --- python/solid_dmft/dmft_tools/initial_self_energies.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/python/solid_dmft/dmft_tools/initial_self_energies.py b/python/solid_dmft/dmft_tools/initial_self_energies.py index b58a87b2..6daadba7 100755 --- a/python/solid_dmft/dmft_tools/initial_self_energies.py +++ b/python/solid_dmft/dmft_tools/initial_self_energies.py @@ -533,9 +533,9 @@ def determine_dc_and_initial_sigma(general_params, gw_params, advanced_params, s # if magmom positive the up channel will be favored for spin_channel in sum_k.gf_struct_solver[icrsh].keys(): if 'up' in spin_channel: - start_sigma[icrsh][spin_channel] << -fac + dc_pot[spin_channel] + start_sigma[icrsh][spin_channel] << -np.eye(dc_pot[spin_channel].shape[0])*fac + dc_pot[spin_channel] else: - start_sigma[icrsh][spin_channel] << fac + dc_pot[spin_channel] + start_sigma[icrsh][spin_channel] << np.eye(dc_pot[spin_channel].shape[0])*fac + dc_pot[spin_channel] else: for spin_channel in sum_k.gf_struct_solver[icrsh].keys(): start_sigma[icrsh][spin_channel] << dc_pot[spin_channel]