mirror of https://github.com/abinit/abinit.git
52 lines
2.5 KiB
Plaintext
52 lines
2.5 KiB
Plaintext
#---------------------------------------------------------------
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#Print the model into XML file:
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#---------------------------------------------------------------
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prt_model = 4
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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 bounding process:
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#---------------------------------------------------------------
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bound_model = 3 # Flag to activate the bound process (default 0)
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bound_rangePower = 6 8 # Range of the power for the additional terms in the bound process (defaut 6 6)
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bound_EFS = 0 1 1 # Bound regarding to (E)nergy (F)orces and (S)tress
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bound_penalty = 1.001 # Penalty on the Goal Function (GF_new/GF_init) can't be bigger than this value
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bound_option = 2 # Option for the bound process (default 1)
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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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#%% need_cpp_vars = !CC_INTEL_ONEAPI , !FC_NVHPC
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#%% exclude_builders = scope_gnu_12.2_mpich
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#%% system_xml = no
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#%% coeff_xml = tmulti_l_7_1_coeffs.xml
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#%% md_hist = tmulti_l_6_HIST.nc
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#%% [files]
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#%% files_to_test =
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#%% tmulti_l_7_1.abo, tolnlines = 5, tolabs = 0.3, tolrel = 0.7, fld_options = -medium;
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##%% tmulti_l_7_1_coeffs.xml, tolnlines = 15, tolabs = 8.0, tolrel = 1.0e-4, fld_options = -medium;
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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, effpot
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#%% description =
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#%% Bounding an existing model
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#%% TODO: Test disabled on FC_INTEL_ONEAPI, FC_NVHPC : the m_fit_polynomial_coeff_fit has several incompatibility issues with ifx/nvhpc,
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#%% It may require a full rework of the code as some Fortran features (blocks, subsubroutines, assiciations) are extensively used. Not sure
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#%% why as the compiler gives unuseful/misleading error messages. This part of the code is disabled on these compilers and the related tests
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#%% are disabled too.
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#%% topics = LatticeModel
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#%%<END TEST_INFO>
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