#---------------------------------------------------------------
#Print the model into XML file:
#---------------------------------------------------------------
prt_model = 4  #Print the model into a XML file 

#---------------------------------------------------------------
#Information about the DDB and the training set
#---------------------------------------------------------------
ngqpt =  4 4 4    # Mesh of Q-points in the DDB (default 1 1 1)
dipdip = 1        # Recompute the dipole-dipole interaction (default 1)
ncell = 2 2 2     # Number of cells in the DDB regarding to the RS (default 1 1 )

#---------------------------------------------------------------
#Inputs for the fit process:
#---------------------------------------------------------------

fit_coeff = 1         # Activate the fit process
fit_ncoeff = 12       # Number of coefficients to consider for the fit (default 0)
fit_generatecoeff = 1 # Default 1. Flag to activate the generation of the possible coefficienta
fit_rangePower = 3 4  # Range for the powers of the polynomial coefficient (default 3 to 4 )
fit_cutoff = 5.6      # Cut-off for the interaction  (in Bohr) (default 1 unit cell)
fit_dispterms = 1     # Activate the fit of terms related to displacement
fit_SPCoupling = 1    # Activate the strain phonon coupling. This option will add terms like (Ba-Hf)^3eta^1
fit_SPC_maxS = 1      # Range for the powers of the polynomial coefficient related to strain in strain-phonon coupling
fit_iatom = 2
fit_EFS = 0 1 1       # Fit on the (E)nergy (F)orces and (S)tresses
sel_EFS = 0 1 1       # Select coefficient on the (E)nergy (F)orces and (S)tresses

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = multibinit
#%% input_ddb = tmulti_l_6_DDB
#%% md_hist = tmulti_l_6_HIST.nc
#%% need_cpp_vars = !HAVE_GPU  , !CC_INTEL_ONEAPI
#%% [files]
#%% files_to_test =
#%%   tmulti_l_6_1.abo, tolnlines = 10, tolabs = 0.1, tolrel = 0.5, fld_options = -easy;
#%% [paral_info]
#%% max_nprocs = 10
#%% [extra_info]
#%% authors = L. BASTOGNE
#%% keywords = Effective potential, multibinit
#%% description = 
#%%   read ddb and generate effective potential by fitting a training set
#%% topics = LatticeModel
#%%<END TEST_INFO>