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Added frozen-core option to run
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@ -96,7 +96,7 @@ let mo_class_array t =
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result
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result
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let fci ?(frozen_core=true) mo_basis =
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let fci ~frozen_core mo_basis =
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let mo_num = MOBasis.size mo_basis in
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let mo_num = MOBasis.size mo_basis in
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let ncore = (Nuclei.small_core @@ Simulation.nuclei @@ MOBasis.simulation mo_basis) / 2 in
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let ncore = (Nuclei.small_core @@ Simulation.nuclei @@ MOBasis.simulation mo_basis) / 2 in
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of_list (
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of_list (
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@ -15,7 +15,7 @@ val of_list : mo_class list -> t
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val to_list : t -> mo_class list
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val to_list : t -> mo_class list
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val fci : ?frozen_core:bool -> MOBasis.t -> t
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val fci : frozen_core:bool -> MOBasis.t -> t
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(** Creates the MO classes for FCI calculations : all [Active]. The
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(** Creates the MO classes for FCI calculations : all [Active]. The
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[n] lowest MOs are [Core] if [frozen_core = true].
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[n] lowest MOs are [Core] if [frozen_core = true].
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*)
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*)
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@ -26,6 +26,10 @@ let () =
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arg=With_arg "<int>";
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arg=With_arg "<int>";
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doc="Total charge of the molecule. Default is 0"; } ;
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doc="Total charge of the molecule. Default is 0"; } ;
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{ short='f' ; long="frozen-core" ; opt=Optional;
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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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(*
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{ short='e' ; long="expo" ; opt=Optional;
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{ short='e' ; long="expo" ; opt=Optional;
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arg=With_arg "<float>";
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arg=With_arg "<float>";
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@ -99,9 +103,12 @@ let () =
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MOBasis.of_hartree_fock hf
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MOBasis.of_hartree_fock hf
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in
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in
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let frozen_core =
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Command_line.get_bool "frozen-core"
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in
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let fcif12 =
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let fcif12 =
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F12CI.make ~simulation ~frozen_core:false ~mo_basis ~aux_basis_filename ~state ()
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F12CI.make ~simulation ~frozen_core ~mo_basis ~aux_basis_filename ~state ()
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in
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in
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let ci = F12CI.ci fcif12 in
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let ci = F12CI.ci fcif12 in
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