input options not being read
gustavojra opened this issue · comments
kwargs passed into correlated methods do not contain options from input.
Example:
Running @show kwargs
in the FCI.jl
module gives:
kwargs = Base.Iterators.Pairs{Symbol,Integer,NTuple{4,Symbol},NamedTuple{(:quiet, :return_T, :doprint, :maxit),Tuple{Bool,Bool,Bool,Int64}}}(:quiet => true,:return_T => false,:doprint => false,:maxit => 40)
whereas the input is
molecule = """
O 0.6885121727 3.2554927152 0.0182296548
H 1.6778385289 3.2260045029 -0.0128703987
H 0.3991468355 2.6038848620 -0.6689954280
"""
--
options = Dict(
"reference" => "rhf",
"basis" => "sto-3g",
:do_pT => true,
:frozen => 1,
:active => 7
)
--
command = JuES.ConfigurationInteraction.FCI.do_fci
Interesting. I'll take a look tomorrow AM. My hunch is that it is a small bug in the input processor.