mirror of https://github.com/abinit/abinit.git
54 lines
1.8 KiB
Plaintext
54 lines
1.8 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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prt_model = 1
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dipdip = 1
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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_generateCoeff = 0
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fit_coeff = 1
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fit_ncoeff = 0
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fit_nfixcoeff = -1
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fit_iatom = -1
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#---------------------------------------------------------------
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#Inputs for the bound process:
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#---------------------------------------------------------------
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bound_model = 2
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bound_maxCoeff = 5
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bound_rangePower = 4 4
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bound_cutoff = 3.8
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bound_anhaStrain = 0
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bound_SPCoupling = 1
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bound_cell = 2 2 2
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bound_temp = 100
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bound_step = 100
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = multibinit
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#%% test_chain = t13.abi,t14.abi,t15.abi
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#%% system_xml = t14_sys.xml
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#%% coeff_xml = t14_coeffs.xml
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#%% md_hist = t13_HIST
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#%% [files]
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#%% files_to_test =
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#%% t15.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
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#%% t15_model.xml, 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 and enforce that the anharmonic part is bounded from below.
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#%% topics = FitProcess,BoundingProcess,LatticeModel
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#%%<END TEST_INFO>
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