mirror of https://github.com/abinit/abinit.git
64 lines
2.2 KiB
Plaintext
64 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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prt_model = 1
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dipdip = 1
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dipdip_prt = 1
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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 = 2
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fit_nfixcoeff = 2
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fit_fixcoeff = 1 2
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fit_rangePower = 3 3
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fit_SPCoupling = 1
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fit_cutoff = 3.8
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fit_iatom = -1
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = multibinit
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#%% test_chain = t82.abi
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#%% [files]
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#%% [paral_info]
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#%% nprocs_to_test = 1, 2, 4, 10
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#%% max_nprocs = 10
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#%% [NCPU_1]
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#%% system_xml = t82_sys.xml
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#%% coeff_xml = t82_coeffs.xml
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#%% md_hist = t81_HIST
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#%% files_to_test =
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#%% t82_MPI1.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
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#%% t82_MPI1_model.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
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#%% [NCPU_2]
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#%% system_xml = t82_sys.xml
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#%% coeff_xml = t82_coeffs.xml
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#%% md_hist = t81_HIST
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#%% files_to_test =
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#%% t82_MPI2.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
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#%% t82_MPI2_model.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
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#%% [NCPU_4]
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#%% system_xml = t82_sys.xml
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#%% coeff_xml = t82_coeffs.xml
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#%% md_hist = t81_HIST
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#%% files_to_test =
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#%% t82_MPI4.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
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#%% t82_MPI4_model.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
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#%% [NCPU_10]
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#%% system_xml = t82_sys.xml
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#%% coeff_xml = t82_coeffs.xml
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#%% md_hist = t81_HIST
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#%% files_to_test =
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#%% t82_MPI10.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
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#%% t82_MPI10_model.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
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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 and generate effective potential
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#%% topics = LatticeModel,FitProcess
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#%%<END TEST_INFO>
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