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A non-breaking restructure of the keyword arguments for lomc!(). More parameters of an FCIQMC calculation can be passed directly as keyword arguments to lomc!() reducing the need to pre-construct the initial vector and strategy-type arguments.
The script BHM-example.jl is redone.
Changed and modified keyword argument to lomc!()
address (new) - used for starting vector and initial shift
threading (reinstated) - controls parallelism and is used for initial starting vector
shift (new) - initial value of shift
dτ (now documented) - initial time step
targetwalkers (new) - target norm for DoubleLogUpdate
New functions
default_starting_vector - the default starting vector for lomc!
The keyword argument params::FciqmcRunStrategy is now obsolete (though still accepted). In practice it should now rarely be necessary to explicitly construct the starting vector v and the s_strat::ShiftStrategy=DoubleLogUpdate keyword argument.
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Release notes:
A non-breaking restructure of the keyword arguments for
lomc!(). More parameters of an FCIQMC calculation can be passed directly as keyword arguments tolomc!()reducing the need to pre-construct the initial vector and strategy-type arguments.The script
BHM-example.jlis redone.Changed and modified keyword argument to
lomc!()address(new) - used for starting vector and initial shiftthreading(reinstated) - controls parallelism and is used for initial starting vectorshift(new) - initial value of shiftdτ(now documented) - initial time steptargetwalkers(new) - target norm forDoubleLogUpdateNew functions
default_starting_vector- the default starting vector forlomc!The keyword argument
params::FciqmcRunStrategyis now obsolete (though still accepted). In practice it should now rarely be necessary to explicitly construct the starting vectorvand thes_strat::ShiftStrategy=DoubleLogUpdatekeyword argument.Breaking changes
No breaking changes.
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Registration pull request created: JuliaRegistries/General/95963
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