mirror of https://github.com/abinit/abinit.git
56 lines
2.4 KiB
Plaintext
56 lines
2.4 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 , !HAVE_GPU, !CC_INTEL_ONEAPI
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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_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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#%% Disabled checking of GF_values_iatom2_proc000_iter002.csv, as there name of the coefficient is not determinant and can have multiple correct value. In the future, the priority of the coefficient name should be included so that we choose the name according to a rule rather than using the first in the list of terms.
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#%% topics = FitProcess,LatticeModel
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#%%<END TEST_INFO>
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