LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-31 16:45:54 +01:00
Code Issues Releases Wiki Activity

Add qmcpack pack converter

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

40
ocaml/qp_edit.ml
View File

@ -13,31 +13,31 @@ This file is autogenerad by
(** Keywords used to define input sections *)
type keyword =
| Ao_basis
| Determinants
| Determinants_by_hand
| Electrons
| Hartree_fock
| Integrals_bielec
| Mo_basis
| Nuclei
| Determinants
| Perturbation
| Properties
| Pseudo
| Integrals_bielec
| Properties
| Hartree_fock
;;
let keyword_to_string = function
| Ao_basis -> "AO basis"
| Determinants_by_hand -> "Determinants_by_hand"
| Determinants -> "Determinants"
| Electrons -> "Electrons"
| Hartree_fock -> "Hartree_fock"
| Integrals_bielec -> "Integrals_bielec"
| Mo_basis -> "MO basis"
| Nuclei -> "Molecule"
| Determinants -> "Determinants"
| Perturbation -> "Perturbation"
| Properties -> "Properties"
| 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)
| Determinants ->
f Determinants.(read, to_rst)
| Integrals_bielec ->
f Integrals_bielec.(read, to_rst)
| Pseudo ->
f Pseudo.(read, to_rst)
| Perturbation ->
f Perturbation.(read, to_rst)
| Hartree_fock ->
f Hartree_fock.(read, to_rst)
| Pseudo ->
f Pseudo.(read, to_rst)
| Integrals_bielec ->
f Integrals_bielec.(read, to_rst)
| Properties ->
f Properties.(read, to_rst)
| Hartree_fock ->
f Hartree_fock.(read, to_rst)
end
with
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
@ -136,11 +136,11 @@ let set str s =
let open Input in
match s with
| 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
| 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
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
| Electrons -> write Electrons.(of_rst, write) s
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
| Nuclei -> write Nuclei.(of_rst, write) s
@ -189,11 +189,11 @@ let run check_only ezfio_filename =
Ao_basis;
Electrons ;
Determinants ;
Integrals_bielec ;
Pseudo ;
Perturbation ;
Hartree_fock ;
Pseudo ;
Integrals_bielec ;
Properties ;
Hartree_fock ;
Mo_basis;
Determinants_by_hand ;
]

1
scripts/qp_convert_qmcpack_from_ezfio.py Executable file
View File

@ -0,0 +1 @@
#!/usr/bin/python