mirror of https://github.com/abinit/abinit.git
40 lines
1.1 KiB
Plaintext
40 lines
1.1 KiB
Plaintext
##############################################################################
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#Test for multibinit bound_model = 3
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##############################################################################
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#print options
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prt_model = 4
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dipdip_prt = 0
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# Construction of harmonic lattice part
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ngqpt = 2 2 2
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dipdip = 1
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ncell = 2 2 2
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# Optimize a coefficient in th effective potential
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bound_model = 3
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bound_rangePower = 6 6
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bound_penalty = 1.001
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bound_factors = 0 1 1
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = multibinit
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#%% system_xml = t100_model.xml
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#%% md_hist = t98.nc
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#%% test_chain = t98.abi, t99.abi, t100.abi
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#%% [files]
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#%% files_to_test =
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#%% t100.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% t100_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 = M. M. Schmitt
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#%% keywords = Effective potential, multibinit
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#%% description =
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#%% Test the bound_model option 3: Create the equivalent high order terms for
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#%% diverging low order terms.
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#%% topics = LatticeModel,DynamicsMultibinit
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#%%<END TEST_INFO>
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