##############################################################################
#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
#---------------------------------------------------------------
#Inputs for the fitted coefficients
#---------------------------------------------------------------
fit_coeff = 1
fit_ncoeff = 2
fit_nfixcoeff  = 2 
fit_fixcoeff  = 1 2 
fit_rangePower = 3 3 
fit_SPCoupling = 1
fit_cutoff = 3.8 
fit_iatom = -1 

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = multibinit
#%% test_chain = t82.in
#%% [files]
#%% [paral_info]
#%% nprocs_to_test = 1, 2, 4, 10
#%% max_nprocs = 10
#%% [NCPU_1]
#%% system_xml = t82_sys.xml
#%% coeff_xml = t82_coeffs.xml
#%% md_hist = t81_HIST
#%% files_to_test = 
#%%   t82_MPI1.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
#%%   t82_MPI1_model.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
#%% [NCPU_2]
#%% system_xml = t82_sys.xml
#%% coeff_xml = t82_coeffs.xml
#%% md_hist = t81_HIST
#%% files_to_test = 
#%%   t82_MPI2.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
#%%   t82_MPI2_model.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
#%% [NCPU_4]
#%% system_xml = t82_sys.xml
#%% coeff_xml = t82_coeffs.xml
#%% md_hist = t81_HIST
#%% files_to_test = 
#%%   t82_MPI4.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
#%%   t82_MPI4_model.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
#%% [NCPU_10]
#%% system_xml = t82_sys.xml
#%% coeff_xml = t82_coeffs.xml
#%% md_hist = t81_HIST
#%% files_to_test = 
#%%   t82_MPI10.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
#%%   t82_MPI10_model.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
#%% [extra_info]
#%% authors = A. MARTIN, M.M. Schmitt
#%% keywords = Effective potential, multibinit
#%% description = 
#%%   read ddb and HIST, fit the anharmonic part and generate effective potential 
#%% topics = LatticeModel,FitProcess
#%%<END TEST_INFO>