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FermiQC / Fermi.jl

Fermi quantum chemistry program
MIT License
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Error printing determinants at the end of CI computation #47

Closed gustavojra closed 3 years ago

gustavojra commented 3 years ago

Probably very minor. It happened when I ran HF (molecule) with a (10,6) active space

ERROR: BoundsError: attempt to access 36-element Array{Float64,1} at index [37]
Stacktrace:
 [1] getindex(::Array{Float64,1}, ::Int64) at ./array.jl:788
 [2] macro expansion at /home/vulcan/aroeira/Fermi.jl/src/Backend/IO/Output.jl:57 [inlined]
 [3] Fermi.ConfigurationInteraction.CASCI{Float64}(::Fermi.HartreeFock.RHF, ::Array{Float64,2}, ::Array{Float64,4}, ::Int64, ::Int64, ::Int64, ::Fermi.ConfigurationInteraction.SparseHamiltonian) at /home/vulcan/aroeira/Fermi.jl/src/Methods/ConfigurationInteraction/CASCI/SparseHamiltonian.jl:97
 [4] Fermi.ConfigurationInteraction.CASCI{Float64}(::Fermi.ConfigurationInteraction.SparseHamiltonian) at /home/vulcan/aroeira/Fermi.jl/src/Methods/ConfigurationInteraction/CASCI/SparseHamiltonian.jl:48
 [5] Fermi.ConfigurationInteraction.CASCI{Float64}() at /home/vulcan/aroeira/Fermi.jl/src/Methods/ConfigurationInteraction/CASCI/CASCI.jl:69
 [6] Fermi.ConfigurationInteraction.CASCI() at /home/vulcan/aroeira/Fermi.jl/src/Methods/ConfigurationInteraction/CASCI/CASCI.jl:58
 [7] top-level scope at REPL[12]:1
gustavojra commented 3 years ago

Fixed on my branch.

gustavojra commented 3 years ago

CI computations are not available currently.