mirror of https://github.com/abinit/abinit.git
46 lines
1.7 KiB
Plaintext
46 lines
1.7 KiB
Plaintext
##############################################################################
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#Test for multibinit, just read lwf potential and run dynamics
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##############################################################################
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ncellmat = 8 0 0 0 8 0 0 0 8 # size of supercell
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lwf_dynamics=3 # type of dynamics. 3: Berendsen thermostat
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lwf_dt =1e-16 s # time step.
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lwf_ntime = 3000 # number of time steps
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lwf_nctime = 100 # write to netcdf history file per 100 steps.
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lwf_taut = 1e-14 s # characteristic time for berendsen dynamics.
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lwf_init_state=1 # initial state. 1: random amplitude.
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lwf_var_temperature=1 # whether to do variable temperature calculation.
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lwf_temperature_start=600.1 # Starting temperature.
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lwf_temperature_end=0.1 # Ending temperature.
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lwf_temperature_nstep=7 # number of temperature steps.
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randomseed=111111 # for testing only
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = multibinit
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#%% need_cpp_vars = HAVE_NETCDF
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#%% exclude_builders = .*_nag_7.[012]_.*
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#%% lwf_pot = tmulti6_1.nc
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#%% exec_args = --F03
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#%% [files]
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#%% files_to_test =
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#%% tmulti6_1.abo, tolnlines = 3, tolabs = 0.01, tolrel = 0.02, fld_options = -medium;
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = X. He
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#%% keywords = Effective potential, multibinit, lwfpot
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#%% description =
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#%% read xml and run lattice wannier function dynamics
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#%% The ncellmat parameters are small.
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#%%
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#%% Disabled on nag@abiref because integer overflow (-C=intovf option of NAG compiler)
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#%% is detected, which is needed by the random number generator.
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#%% The random number generator in in 28_numeric_noabirule/m_random_xoroshiro128plus.F90
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#%%
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#%%<END TEST_INFO>
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