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Add cisd_sc2_selected to qp_edit

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Thomas Applencourt 2015-03-30 17:56:17 +02:00
parent ac7490635a
commit e9665c276c
2 changed files with 7 additions and 1 deletions
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2
ocaml/Input.ml
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@ -7,6 +7,7 @@ include Input_ao_basis;;
include Input_bi_integrals;; include Input_bi_integrals;;
include Input_bitmasks;; include Input_bitmasks;;
include Input_cisd_sc2;; include Input_cisd_sc2;;
include Input_cisd_sc2_selected;;
include Input_determinants;; include Input_determinants;;
include Input_electrons;; include Input_electrons;;
include Input_full_ci;; include Input_full_ci;;
@ -14,4 +15,3 @@ include Input_hartree_fock;;
include Input_mo_basis;; include Input_mo_basis;;
include Input_nuclei;; include Input_nuclei;;

6
ocaml/qp_edit.ml
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@ -13,6 +13,7 @@ type keyword =
| Ao_basis | Ao_basis
| Bielec_integrals | Bielec_integrals
| Cisd_sc2 | Cisd_sc2
| Cisd_sc2_selected
| Determinants | Determinants
| Electrons | Electrons
| Full_ci | Full_ci
@ -26,6 +27,7 @@ let keyword_to_string = function
| Ao_basis -> "AO basis" | Ao_basis -> "AO basis"
| Bielec_integrals -> "Two electron integrals" | Bielec_integrals -> "Two electron integrals"
| Cisd_sc2 -> "CISD (SC)^2" | Cisd_sc2 -> "CISD (SC)^2"
| Cisd_sc2_selected -> "CISD (SC)^2 selected"
| Determinants -> "Determinants" | Determinants -> "Determinants"
| Electrons -> "Electrons" | Electrons -> "Electrons"
| Full_ci -> "Selected Full-CI" | Full_ci -> "Selected Full-CI"
@ -80,6 +82,8 @@ let get s =
f Electrons.(read, to_rst) f Electrons.(read, to_rst)
| Cisd_sc2 -> | Cisd_sc2 ->
f Cisd_sc2.(read, to_rst) f Cisd_sc2.(read, to_rst)
| Cisd_sc2_selected ->
f Cisd_sc2_selected.(read, to_rst)
| Nuclei -> | Nuclei ->
f Nuclei.(read, to_rst) f Nuclei.(read, to_rst)
| Ao_basis -> | Ao_basis ->
@ -129,6 +133,7 @@ let set str s =
| Full_ci -> write Full_ci.(of_rst, write) s | Full_ci -> write Full_ci.(of_rst, write) s
| Electrons -> write Electrons.(of_rst, write) s | Electrons -> write Electrons.(of_rst, write) s
| Cisd_sc2 -> write Cisd_sc2.(of_rst, write) s | Cisd_sc2 -> write Cisd_sc2.(of_rst, write) s
| Cisd_sc2_selected -> write Cisd_sc2_selected.(of_rst, write) s
| Bielec_integrals -> write Bielec_integrals.(of_rst, write) s | Bielec_integrals -> write Bielec_integrals.(of_rst, write) s
| Determinants -> write Determinants.(of_rst, write) s | Determinants -> write Determinants.(of_rst, write) s
| Nuclei -> write Nuclei.(of_rst, write) s | Nuclei -> write Nuclei.(of_rst, write) s
@ -179,6 +184,7 @@ let run check_only ezfio_filename =
Bielec_integrals ; Bielec_integrals ;
Hartree_fock ; Hartree_fock ;
Cisd_sc2 ; Cisd_sc2 ;
Cisd_sc2_selected ;
Full_ci ; Full_ci ;
Mo_basis; Mo_basis;
Determinants ; Determinants ;