mirror of https://github.com/abinit/abinit.git
45 lines
1.4 KiB
Plaintext
45 lines
1.4 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_rangePower = 3 3
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fit_cutoff = 5.4
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fit_ncoeff = 6
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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_weight_T=200
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = multibinit
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#%% input_ddb = t216_ddb.in
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#%% md_hist = t216_HIST
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#%% need_cpp_vars = !HAVE_GPU , !CC_INTEL_ONEAPI
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#%% [files]
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#%% files_to_test =
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#%% t216.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
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#%% t216_sys.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% t216_coeffs.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 = Xu He
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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 and generate effective potential
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#%% adapted from test v8/t13. Using a fit_weight_T
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#%%<END TEST_INFO>
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