mirror of https://github.com/abinit/abinit.git
51 lines
2.3 KiB
Plaintext
51 lines
2.3 KiB
Plaintext
#---------------------------------------------------------------
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#Print the model into XML file:
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#---------------------------------------------------------------
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prt_model = 4 #Print the model into a XML file
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#---------------------------------------------------------------
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#Information about the DDB and the training set
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#---------------------------------------------------------------
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ngqpt = 4 4 4 # Mesh of Q-points in the DDB (default 1 1 1)
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dipdip = 1 # Recompute the dipole-dipole interaction (default 1)
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ncell = 2 2 2 # Number of cells in the DDB regarding to the RS (default 1 1 )
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#---------------------------------------------------------------
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#Inputs for the fit process:
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#---------------------------------------------------------------
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fit_coeff = 1 # Activate the fit process
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fit_ncoeff = 12 # Number of coefficients to consider for the fit (default 0)
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fit_generatecoeff = 1 # Default 1. Flag to activate the generation of the possible coefficienta
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fit_rangePower = 3 4 # Range for the powers of the polynomial coefficient (default 3 to 4 )
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fit_cutoff = 5.6 # Cut-off for the interaction (in Bohr) (default 1 unit cell)
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fit_dispterms = 1 # Activate the fit of terms related to displacement
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fit_SPCoupling = 1 # Activate the strain phonon coupling. This option will add terms like (Ba-Hf)^3eta^1
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fit_SPC_maxS = 1 # Range for the powers of the polynomial coefficient related to strain in strain-phonon coupling
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fit_iatom = 2
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fit_EFS = 0 1 1 # Fit on the (E)nergy (F)orces and (S)tresses
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sel_EFS = 0 1 1 # Select coefficient on the (E)nergy (F)orces and (S)tresses
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = multibinit
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#%% input_ddb = tmulti_l_6_DDB
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#%% md_hist = tmulti_l_6_HIST.nc
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#%% exclude_builders = .*_nag_7.[01]_.*
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#%% [files]
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#%% files_to_test =
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#%% tmulti_l_6_1.abo, tolnlines = 10, tolabs = 0.1, tolrel = 0.5, fld_options = -easy;
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = L. BASTOGNE
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#%% keywords = Effective potential, multibinit
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#%% description =
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#%% read ddb and generate effective potential by fitting a training set
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#%% topics = LatticeModel
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#%%<END TEST_INFO>
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