LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-13 08:45:26 +02:00
Code Issues Releases Wiki Activity

CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module

Browse Source
This commit is contained in:
Thomas Applencourt 2015-03-31 09:31:59 +02:00
parent e9665c276c
commit 951a4e35e0
5 changed files with 14 additions and 147 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
ocaml/Input.ml
View File

@ -6,7 +6,6 @@ open Core.Std;;
include Input_ao_basis;;
include Input_bi_integrals;;
include Input_bitmasks;;
include Input_cisd_sc2;;
include Input_cisd_sc2_selected;;
include Input_determinants;;
include Input_electrons;;

127
ocaml/Input_cisd_sc2.ml
View File

@ -1,127 +0,0 @@
open Qptypes;;
open Qputils;;
open Core.Std;;
module Cisd_sc2 : sig
type t =
{ n_det_max_cisd_sc2 : Det_number_max.t;
pt2_max : PT2_energy.t;
do_pt2_end : bool;
} with sexp
;;
val read : unit -> t option
val write : t -> unit
val to_string : t -> string
val to_rst : t -> Rst_string.t
val of_rst : Rst_string.t -> t option
end = struct
type t =
{ n_det_max_cisd_sc2 : Det_number_max.t;
pt2_max : PT2_energy.t;
do_pt2_end : bool;
} with sexp
;;
let get_default = Qpackage.get_ezfio_default "cisd_sc2_selected";;
let read_n_det_max_cisd_sc2 () =
if not (Ezfio.has_cisd_sc2_selected_n_det_max_cisd_sc2 ()) then
get_default "n_det_max_cisd_sc2"
|> Int.of_string
|> Ezfio.set_cisd_sc2_selected_n_det_max_cisd_sc2
;
Ezfio.get_cisd_sc2_selected_n_det_max_cisd_sc2 ()
|> Det_number_max.of_int
;;
let write_n_det_max_cisd_sc2 n =
Det_number_max.to_int n
|> Ezfio.set_cisd_sc2_selected_n_det_max_cisd_sc2
;;
let read_pt2_max () =
if not (Ezfio.has_cisd_sc2_selected_pt2_max ()) then
get_default "pt2_max"
|> Float.of_string
|> Ezfio.set_cisd_sc2_selected_pt2_max
;
Ezfio.get_cisd_sc2_selected_pt2_max ()
|> PT2_energy.of_float
;;
let write_pt2_max p =
PT2_energy.to_float p
|> Ezfio.set_cisd_sc2_selected_pt2_max
;;
let read_do_pt2_end () =
if not (Ezfio.has_cisd_sc2_selected_do_pt2_end ()) then
get_default "do_pt2_end"
|> Bool.of_string
|> Ezfio.set_cisd_sc2_selected_do_pt2_end
;
Ezfio.get_cisd_sc2_selected_do_pt2_end ()
;;
let write_do_pt2_end =
Ezfio.set_cisd_sc2_selected_do_pt2_end
;;
let read () =
Some
{ n_det_max_cisd_sc2 = read_n_det_max_cisd_sc2 ();
pt2_max = read_pt2_max ();
do_pt2_end = read_do_pt2_end ();
}
;;
let write { n_det_max_cisd_sc2 ;
pt2_max ;
do_pt2_end ;
} =
write_n_det_max_cisd_sc2 n_det_max_cisd_sc2;
write_pt2_max pt2_max;
write_do_pt2_end do_pt2_end;
;;
let to_string b =
Printf.sprintf "
n_det_max_cisd_sc2 = %s
pt2_max = %s
do_pt2_end = %s
"
(Det_number_max.to_string b.n_det_max_cisd_sc2)
(PT2_energy.to_string b.pt2_max)
(Bool.to_string b.do_pt2_end)
;;
let to_rst b =
Printf.sprintf "
Stop when the `n_det` > `n_det_max_cisd_sc2` ::
n_det_max_cisd_sc2 = %s
Stop when -E(PT2) < `pt2_max` ::
pt2_max = %s
Compute E(PT2) at the end ::
do_pt2_end = %s
"
(Det_number_max.to_string b.n_det_max_cisd_sc2)
(PT2_energy.to_string b.pt2_max)
(Bool.to_string b.do_pt2_end)
|> Rst_string.of_string
;;
include Generic_input_of_rst;;
let of_rst = of_rst t_of_sexp;;
end

24
ocaml/qp_edit.ml
View File

@ -12,7 +12,6 @@ open Core.Std;;
type keyword =
| Ao_basis
| Bielec_integrals
| Cisd_sc2
| Cisd_sc2_selected
| Determinants
| Electrons
@ -24,16 +23,15 @@ type keyword =
let keyword_to_string = function
| Ao_basis -> "AO basis"
| Bielec_integrals -> "Two electron integrals"
| Cisd_sc2 -> "CISD (SC)^2"
| Cisd_sc2_selected -> "CISD (SC)^2 selected"
| Determinants -> "Determinants"
| Electrons -> "Electrons"
| Full_ci -> "Selected Full-CI"
| Hartree_fock -> "Hartree-Fock"
| Mo_basis -> "MO basis"
| Nuclei -> "Molecule"
| Ao_basis -> "AO basis"
| Bielec_integrals -> "Two electron integrals"
| Cisd_sc2_selected -> "CISD (SC)^2"
| Determinants -> "Determinants"
| Electrons -> "Electrons"
| Full_ci -> "Selected Full-CI"
| Hartree_fock -> "Hartree-Fock"
| Mo_basis -> "MO basis"
| Nuclei -> "Molecule"
;;
@ -80,8 +78,6 @@ let get s =
f Mo_basis.(read, to_rst)
| Electrons ->
f Electrons.(read, to_rst)
| Cisd_sc2 ->
f Cisd_sc2.(read, to_rst)
| Cisd_sc2_selected ->
f Cisd_sc2_selected.(read, to_rst)
| Nuclei ->
@ -132,7 +128,6 @@ let set str s =
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
| Full_ci -> write Full_ci.(of_rst, write) s
| Electrons -> write Electrons.(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
| Determinants -> write Determinants.(of_rst, write) s
@ -183,7 +178,6 @@ let run check_only ezfio_filename =
Electrons ;
Bielec_integrals ;
Hartree_fock ;
Cisd_sc2 ;
Cisd_sc2_selected ;
Full_ci ;
Mo_basis;

8
ocaml/test_input.ml
View File

@ -61,13 +61,13 @@ let test_dets () =
let test_cisd_sc2 () =
Ezfio.set_file "F2.ezfio" ;
let b = match Input.Cisd_sc2.read () with
let b = match Input.Cisd_sc2_selected.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Cisd_sc2.to_string b);
let rst = Input.Cisd_sc2.to_rst b in
let b2 = match Input.Cisd_sc2.of_rst rst with
print_endline (Input.Cisd_sc2_selected.to_string b);
let rst = Input.Cisd_sc2_selected.to_rst b in
let b2 = match Input.Cisd_sc2_selected.of_rst rst with
| Some x -> x
| None -> assert false
in

1
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
View File

@ -68,6 +68,7 @@ program cisd_sc2_selected
touch N_det psi_det psi_coef davidson_threshold davidson_criterion
call diagonalize_CI_SC2
pt2 = 0.d0
if(do_pt2_end)then
threshold_selectors = 1.d0
call H_apply_PT2(pt2, norm_pert, H_pert_diag, N_st)