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F12 with modifiable parameters
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@ -9,10 +9,13 @@ module T = struct
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let name = "F12"
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let f12_factor = F12factor.gaussian_geminal 1.0
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let class_of_contracted_shell_pair_couple ~basis shell_pair_couple =
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let g = f12_factor.F12factor.gaussian in
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let f12 =
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match Basis.f12 basis with
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| Some f12 -> f12
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| None -> invalid_arg "f12 factor should not be None"
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in
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let g = f12.F12factor.gaussian in
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F12RR.contracted_class_shell_pair_couple ~basis
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g.GaussianOperator.expo_g_inv
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g.GaussianOperator.coef_g
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@ -30,11 +30,9 @@ let () =
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arg=Without_arg ;
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doc="Freeze core MOs. Default is false."; } ;
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(*
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{ short='e' ; long="expo" ; opt=Optional;
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arg=With_arg "<float>";
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doc="Exponent of the Gaussian geminal"; } ;
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*)
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{ short='s' ; long="state" ; opt=Optional;
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arg=With_arg "<int>";
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@ -58,13 +56,12 @@ let () =
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| None -> 0
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in
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(*
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let expo =
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match Command_line.get "expo" with
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| Some x -> float_of_string x
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| None -> 1.0
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in
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*)
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let state =
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match Command_line.get "state" with
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@ -83,14 +80,9 @@ let () =
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else Printing.ppf_dev_null
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in
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(*
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let f12 =
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F12factor.gaussian_geminal expo
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in
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*)
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let f12 =
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F12factor.gaussian_geminal 1.0
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in
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let simulation =
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Simulation.of_filenames ~f12 ~charge ~multiplicity ~nuclei:nuclei_file basis_file
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