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Add qmcpack pack converter

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This commit is contained in:
TApplencourt 2016-01-15 11:52:32 +01:00
parent 70aeadfe54
commit 377831ff6f
2 changed files with 21 additions and 20 deletions
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40
ocaml/qp_edit.ml
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@ -13,31 +13,31 @@ This file is autogenerad by
(** Keywords used to define input sections *) (** Keywords used to define input sections *)
type keyword = type keyword =
| Ao_basis | Ao_basis
| Determinants
| Determinants_by_hand | Determinants_by_hand
| Electrons | Electrons
| Hartree_fock
| Integrals_bielec
| Mo_basis | Mo_basis
| Nuclei | Nuclei
| Determinants
| Perturbation | Perturbation
| Properties
| Pseudo | Pseudo
| Integrals_bielec
| Properties
| Hartree_fock
;; ;;
let keyword_to_string = function let keyword_to_string = function
| Ao_basis -> "AO basis" | Ao_basis -> "AO basis"
| Determinants_by_hand -> "Determinants_by_hand" | Determinants_by_hand -> "Determinants_by_hand"
| Determinants -> "Determinants"
| Electrons -> "Electrons" | Electrons -> "Electrons"
| Hartree_fock -> "Hartree_fock"
| Integrals_bielec -> "Integrals_bielec"
| Mo_basis -> "MO basis" | Mo_basis -> "MO basis"
| Nuclei -> "Molecule" | Nuclei -> "Molecule"
| Determinants -> "Determinants"
| Perturbation -> "Perturbation" | Perturbation -> "Perturbation"
| Properties -> "Properties"
| Pseudo -> "Pseudo" | Pseudo -> "Pseudo"
| Integrals_bielec -> "Integrals_bielec"
| Properties -> "Properties"
| Hartree_fock -> "Hartree_fock"
;; ;;
@ -88,16 +88,16 @@ 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)
| Integrals_bielec ->
f Integrals_bielec.(read, to_rst)
| Pseudo ->
f Pseudo.(read, to_rst)
| Perturbation -> | Perturbation ->
f Perturbation.(read, to_rst) f Perturbation.(read, to_rst)
| Hartree_fock -> | Pseudo ->
f Hartree_fock.(read, to_rst) f Pseudo.(read, to_rst)
| Integrals_bielec ->
f Integrals_bielec.(read, to_rst)
| Properties -> | Properties ->
f Properties.(read, to_rst) f Properties.(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 +136,11 @@ 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
| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
| Pseudo -> write Pseudo.(of_rst, write) s
| Perturbation -> write Perturbation.(of_rst, write) s | Perturbation -> write Perturbation.(of_rst, write) s
| Hartree_fock -> write Hartree_fock.(of_rst, write) s | Pseudo -> write Pseudo.(of_rst, write) s
| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
| Properties -> write Properties.(of_rst, write) s | Properties -> write Properties.(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 +189,11 @@ let run check_only ezfio_filename =
Ao_basis; Ao_basis;
Electrons ; Electrons ;
Determinants ; Determinants ;
Integrals_bielec ;
Pseudo ;
Perturbation ; Perturbation ;
Hartree_fock ; Pseudo ;
Integrals_bielec ;
Properties ; Properties ;
Hartree_fock ;
Mo_basis; Mo_basis;
Determinants_by_hand ; Determinants_by_hand ;
] ]

1
scripts/qp_convert_qmcpack_from_ezfio.py Executable file
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@ -0,0 +1 @@
#!/usr/bin/python