From 6f4efe16b683e31a75ab985aa21673325b47fe57 Mon Sep 17 00:00:00 2001 From: Alexander Hampel Date: Mon, 6 Nov 2023 09:32:40 -0500 Subject: [PATCH] [feat] allow 0.0 mixing to perform stat sampling --- python/solid_dmft/read_config.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/python/solid_dmft/read_config.py b/python/solid_dmft/read_config.py index a79e8e25..e29a8937 100755 --- a/python/solid_dmft/read_config.py +++ b/python/solid_dmft/read_config.py @@ -147,7 +147,9 @@ careful: Sigma mixing can break orbital symmetries, use G0 mixing mixing sigma with previous iteration sigma for better convergency. 1.0 means no mixing g0_mix : float, optional, default=1.0 - mixing the weiss field G0 with previous iteration G0 for better convergency. 1.0 means no mixing + Mixing the weiss field G0 with previous iteration G0 for better convergency. 1.0 means no mixing. + Setting g0_mix to 0.0 with linear mixing can be used for statistic sampling when + restarting a calculation g0_mix_type : string, optional, default='linear' which type of mixing is used. Possible values are: linear: linear mixing @@ -549,11 +551,11 @@ 'default': False}, 'sigma_mix': {'converter': float, - 'valid for': lambda x, params: x > 0 and (np.isclose(params['general']['g0_mix'], 1) + 'valid for': lambda x, params: x >= 0 and (np.isclose(params['general']['g0_mix'], 1) or np.isclose(x, 1)), 'used': True, 'default': 1.0}, - 'g0_mix': {'converter': float, 'valid for': lambda x, _: x > 0, + 'g0_mix': {'converter': float, 'valid for': lambda x, _: x >= 0, 'used': True, 'default': 1.0}, 'g0_mix_type': {'valid for': lambda x, _: x in ('linear', 'broyden'),