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qp_edit
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ocaml/.gitignore
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3
ocaml/.gitignore
vendored
@ -4,10 +4,7 @@ ezfio.ml
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Git.ml
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Git.ml
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Input_auto_generated.ml
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Input_auto_generated.ml
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Input_determinants.ml
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Input_determinants.ml
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Input_hartree_fock.ml
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Input_integrals_bielec.ml
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Input_integrals_bielec.ml
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Input_perturbation.ml
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Input_properties.ml
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Input_pseudo.ml
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Input_pseudo.ml
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qp_basis_clean
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qp_basis_clean
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qp_basis_clean.native
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qp_basis_clean.native
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@ -18,11 +18,8 @@ type keyword =
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| Mo_basis
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| Mo_basis
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| Nuclei
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| Nuclei
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| Determinants
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| Determinants
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| Perturbation
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| Pseudo
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| Integrals_bielec
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| Integrals_bielec
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| Properties
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| Pseudo
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| Hartree_fock
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;;
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;;
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@ -33,11 +30,8 @@ let keyword_to_string = function
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| Mo_basis -> "MO basis"
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| Mo_basis -> "MO basis"
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| Nuclei -> "Molecule"
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| Nuclei -> "Molecule"
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| Determinants -> "Determinants"
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| Determinants -> "Determinants"
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| Perturbation -> "Perturbation"
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| Pseudo -> "Pseudo"
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| Integrals_bielec -> "Integrals_bielec"
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| Integrals_bielec -> "Integrals_bielec"
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| Properties -> "Properties"
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| Pseudo -> "Pseudo"
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| Hartree_fock -> "Hartree_fock"
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;;
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;;
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@ -88,16 +82,10 @@ let get s =
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f Determinants_by_hand.(read, to_rst)
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f Determinants_by_hand.(read, to_rst)
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| Determinants ->
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| Determinants ->
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f Determinants.(read, to_rst)
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f Determinants.(read, to_rst)
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| Perturbation ->
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f Perturbation.(read, to_rst)
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| Pseudo ->
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f Pseudo.(read, to_rst)
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| Integrals_bielec ->
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| Integrals_bielec ->
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f Integrals_bielec.(read, to_rst)
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f Integrals_bielec.(read, to_rst)
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| Properties ->
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| Pseudo ->
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f Properties.(read, to_rst)
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f Pseudo.(read, to_rst)
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| Hartree_fock ->
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f Hartree_fock.(read, to_rst)
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end
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end
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with
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with
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| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
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| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
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@ -136,11 +124,8 @@ let set str s =
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let open Input in
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let open Input in
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match s with
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match s with
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| Determinants -> write Determinants.(of_rst, write) s
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| Determinants -> write Determinants.(of_rst, write) s
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| Perturbation -> write Perturbation.(of_rst, write) s
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| Pseudo -> write Pseudo.(of_rst, write) s
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| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
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| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
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| Properties -> write Properties.(of_rst, write) s
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| Pseudo -> write Pseudo.(of_rst, write) s
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| Hartree_fock -> write Hartree_fock.(of_rst, write) s
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| Electrons -> write Electrons.(of_rst, write) s
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| Electrons -> write Electrons.(of_rst, write) s
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| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
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| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
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| Nuclei -> write Nuclei.(of_rst, write) s
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| Nuclei -> write Nuclei.(of_rst, write) s
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@ -189,11 +174,8 @@ let run check_only ezfio_filename =
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Ao_basis;
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Ao_basis;
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Electrons ;
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Electrons ;
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Determinants ;
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Determinants ;
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Perturbation ;
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Pseudo ;
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Integrals_bielec ;
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Integrals_bielec ;
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Properties ;
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Pseudo ;
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Hartree_fock ;
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Mo_basis;
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Mo_basis;
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Determinants_by_hand ;
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Determinants_by_hand ;
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]
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]
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