dice_defaults.py

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# Expected input values
systems = ['QHO','H2plus','H2','test']  # List of possible systems
boolean = [True,False]                  # List of possible values
 
# Default CONTROL values
d_equi = '.FALSE.'  # Default value for run_equil
d_rres = '.FALSE.'  # Default value for run_restart
d_wres = '.FALSE.'  # Default value for write_restart
d_rnum = [1, 1, 1]  # Default value for restart_step
d_chn  = '.FALSE'   # Default value for write_chains
d_log  = '.FALSE.'  # Default value for write_log
 
# Default PARAMETER values
d_equi_steps = [100000,100000,100000]   # Default number of steps for the three systems, for equilibration runs
d_vqmc_steps = [100000,100000,100000]   # Default number of steps for the three systems, for non-equilibration runs
d_bstep = [3000,5000,4000]      # Default burn_step for the three systems
d_tstep = [10,20,40]            # Default thin_step for the three systems
d_sigma = [5.5,1.8,0.8]         # Default sigma for the three systems
d_rcut = [3.0,3.0,3.0]          # Default rcut for the three systems 
 
# Parameters for QHO
d_alpha = [0.1,1.0,10.0]
 
# Parameters for H2plus
d_auto_h2plus = '.FALSE.'
d_c_fdstep = 1E-3       
d_ham_fdstep = 1E-3
d_c = 0.7 
d_c_grid = [0,1,10]
d_bond_h2plus = [1,3,10]
 
# Parameters for H2
d_auto_h2 = '.FALSE.'
d_beta = 0.4
d_beta_grid = [0,1,10]
d_bond_h2 = [1,3,10]
 
# Order of namelist definitions
 
corder = ['p_system','run_equil','run_restart','write_restart','restart_step','write_chains','write_log']
 
porder_qho = ['steps','burn_step','thin_step','rcut','sigma','alpha']
 
porder_h2plus = ['steps','burn_step','thin_step','rcut','sigma','auto_params','ham_fdstep','c_fdstep','c','c_grid','bond']
 
porder_h2 = ['steps','burn_step','thin_step','rcut','sigma','auto_params','beta','beta_grid','bond']