From 6c5c00ec5d874bd2e7429b13cc381bbb488095ac Mon Sep 17 00:00:00 2001 From: joshkamm Date: Fri, 3 May 2024 16:30:22 -0400 Subject: [PATCH] #58 updating pyGSM parameters --- examples/QChem/CDFT_MECP/MECP_Opt.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/examples/QChem/CDFT_MECP/MECP_Opt.py b/examples/QChem/CDFT_MECP/MECP_Opt.py index 1e713e5..199cb80 100644 --- a/examples/QChem/CDFT_MECP/MECP_Opt.py +++ b/examples/QChem/CDFT_MECP/MECP_Opt.py @@ -245,9 +245,9 @@ def main(): optimizer = eigenvector_follow.from_options( Linesearch='backtrack', # a step size algorithm - OPTTHRESH=0.0005, # The gradrms threshold, this is generally easy to reach for large systems + OPTTHRESH=0.001, # The gradrms threshold, this is generally easy to reach for large systems DMAX=0.01, # The initial max step size, will be adjusted if optimizer is doing well. Max is 0.5 - conv_Ediff=0.1, # convergence of difference energy + conv_Ediff=1.0, # convergence of difference energy conv_dE=0.1, # convergence of energy difference between optimization steps conv_gmax=0.005, # convergence of max gradient opt_cross=True, # use difference energy criteria to determine if you are at crossing @@ -257,7 +257,7 @@ def main(): geoms, energies = optimizer.optimize( molecule=initial, refE=initial.energy, - opt_steps=150, # The max number of optimization steps, use a small number until you have your final sigma + opt_steps=250, # The max number of optimization steps, use a small number until you have your final sigma verbose=True, # opt_type='MECI', # JOSH opt_type='UNCONSTRAINED', # JOSH