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qp_edit

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This commit is contained in:
Yann Garniron 2016-01-29 10:19:33 +01:00
parent f5a32e698f
commit 111a47cbf9
2 changed files with 6 additions and 27 deletions
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3
ocaml/.gitignore vendored
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@ -4,10 +4,7 @@ ezfio.ml
Git.ml Git.ml
Input_auto_generated.ml Input_auto_generated.ml
Input_determinants.ml Input_determinants.ml
Input_hartree_fock.ml
Input_integrals_bielec.ml Input_integrals_bielec.ml
Input_perturbation.ml
Input_properties.ml
Input_pseudo.ml Input_pseudo.ml
qp_basis_clean qp_basis_clean
qp_basis_clean.native qp_basis_clean.native

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