############################################################################## #Test for multibinit, read the ddb and generate the effective potential into XML file # Generate coefficients for the anharmonic part and run the fit process ############################################################################## prt_model = 1 dipdip = 1 dipdip_prt = 1 ncell 2 2 2 #--------------------------------------------------------------- #Inputs for the fitted coefficients #--------------------------------------------------------------- fit_generateCoeff = 0 fit_coeff = 1 fit_ncoeff = 0 fit_nfixcoeff = -1 fit_iatom = -1 #--------------------------------------------------------------- #Inputs for the bound process: #--------------------------------------------------------------- bound_model = 2 bound_maxCoeff = 5 bound_rangePower = 4 4 bound_cutoff = 3.8 bound_anhaStrain = 0 bound_SPCoupling = 1 bound_cell = 2 2 2 bound_temp = 100 bound_step = 100 #%% #%% [setup] #%% executable = multibinit #%% test_chain = t13.abi,t14.abi,t15.abi #%% system_xml = t14_sys.xml #%% coeff_xml = t14_coeffs.xml #%% md_hist = t13_HIST #%% [files] #%% files_to_test = #%% t15.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium; #%% t15_model.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy; #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = A. MARTIN, M.M. SCHMITT #%% keywords = Effective potential, multibinit #%% description = #%% read ddb and HIST, fit and enforce that the anharmonic part is bounded from below. #%% topics = FitProcess,BoundingProcess,LatticeModel #%%