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19 lines
400 B
OCaml
19 lines
400 B
OCaml
open Util
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let make
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?guess:(guess=`Huckel)
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?max_scf:(max_scf=64)
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?level_shift:(level_shift=0.1)
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?threshold_SCF:(threshold_SCF=1.e-8)
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simulation =
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let f =
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if Electrons.multiplicity @@ Simulation.electrons simulation = 1 then
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RHF.make
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else
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ROHF.make
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in f ~guess ~max_scf ~level_shift ~threshold_SCF simulation
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let to_string = HartreeFock_type.to_string
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