mirror of https://github.com/abinit/abinit.git
44 lines
1.4 KiB
Plaintext
44 lines
1.4 KiB
Plaintext
##############################################################################
|
|
#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
|
|
##############################################################################
|
|
energy_reference = -173.52217240339399
|
|
prt_model = 2
|
|
|
|
dipdip = 0
|
|
dipdip_prt = 1
|
|
ncell = 2 2 2
|
|
|
|
#---------------------------------------------------------------
|
|
#Inputs for the fitted coefficients
|
|
#---------------------------------------------------------------
|
|
fit_coeff = 1
|
|
fit_rangePower = 3 3
|
|
fit_cutoff = 5.4
|
|
fit_ncoeff = 6
|
|
fit_SPCoupling = 1
|
|
fit_SPC_maxS = 2
|
|
fit_anhaStrain = 1
|
|
fit_iatom = 0
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = multibinit
|
|
#%% test_chain = t13.abi,t14.abi,t15.abi
|
|
#%% input_ddb = t13_ddb.in
|
|
#%% md_hist = t13_HIST
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t13.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
|
|
#%% t13_sys.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
|
|
#%% t13_coeffs.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 the anharmonic part and generate effective potential
|
|
#%% topics = FitProcess,LatticeModel
|
|
#%%<END TEST_INFO>
|