mirror of https://github.com/abinit/abinit.git
56 lines
2.2 KiB
Plaintext
56 lines
2.2 KiB
Plaintext
##############################################################################
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#Test for multibinit, read the ddb and generate the effective potential into XML file
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# Generate coefficients for the anharmonic part and run the fit process
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##############################################################################
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energy_reference = -173.52217240339399
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prt_model = 2
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dipdip = 0
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dipdip_prt = 1
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ncell = 2 2 2
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#---------------------------------------------------------------
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#Inputs for the fitted coefficients
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#---------------------------------------------------------------
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fit_coeff = 1
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fit_ncoeff_per_iatom = 2
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fit_rangePower = 3 3
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fit_cutoff = 5.4
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fit_ncoeff = 6
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fit_dispterms = 1
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fit_SPCoupling = 1
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fit_SPC_maxS = 2
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fit_anhaStrain = 1
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fit_iatom = 0
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fit_EFS = 1 1 1
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sel_EFS = 1 1 1
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fit_factors = 1 1 1
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prt_GF_csv = 1
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = multibinit
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#%% need_cpp_vars = HAVE_NETCDF
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#%% input_ddb = t103_ddb.in
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#%% md_hist = t103_HIST
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#%% [files]
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#%% files_to_test =
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#%% t103.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% t103_sys.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% t103_coeffs.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% GF_values_iatom1_proc000_iter001.csv,tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% GF_values_iatom1_proc000_iter002.csv,tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% GF_values_iatom2_proc000_iter003.csv,tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% GF_values_iatom2_proc000_iter004.csv,tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% GF_values_iatom2_proc000_iter003.csv,tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% GF_values_iatom2_proc000_iter004.csv,tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = A. Martin, M.M. Schmitt
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#%% keywords = Effective potential, multibinit
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#%% description =
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#%% Read ddb and HIST, fit the anharmonic part on energies and generate effective potential
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#%% topics = FitProcess,LatticeModel
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#%%<END TEST_INFO>
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