mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Merge pull request #132 from scemama/master
Corrected bug when generating pseudopotentials
This commit is contained in:
Anthony Scemama
commit
56ec2abe21
2
configure
vendored
2
configure
vendored
@ -533,7 +533,7 @@ def recommendation():
|
||||
print " source {0}".format(path)
|
||||
print ""
|
||||
print "Then, install the modules you want to install using :"
|
||||
print " qp_install_module.py "
|
||||
print " qp_module.py"
|
||||
print ""
|
||||
print "Finally :"
|
||||
print " ninja"
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
open Core.Std;;
|
||||
open Core.Std
|
||||
|
||||
(*
|
||||
let rec transpose = function
|
||||
@ -24,5 +24,21 @@ let input_to_sexp s =
|
||||
print_endline ("("^result^")");
|
||||
"("^result^")"
|
||||
|> Sexp.of_string
|
||||
;;
|
||||
|
||||
let rmdir dirname =
|
||||
let rec remove_one dir =
|
||||
Sys.chdir dir;
|
||||
Sys.readdir "."
|
||||
|> Array.iter ~f:(fun x ->
|
||||
match (Sys.is_directory x, Sys.is_file x) with
|
||||
| (`Yes, _) -> remove_one x
|
||||
| (_, `Yes) -> Sys.remove x
|
||||
| _ -> failwith ("Unable to remove file "^x^".")
|
||||
);
|
||||
Sys.chdir "..";
|
||||
Unix.rmdir dir
|
||||
in
|
||||
remove_one dirname
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
open Qputils;;
|
||||
open Qptypes;;
|
||||
open Core.Std;;
|
||||
open Qputils
|
||||
open Qptypes
|
||||
open Core.Std
|
||||
|
||||
let spec =
|
||||
let open Command.Spec in
|
||||
@ -316,289 +316,316 @@ let run ?o b c d m p cart xyz_file =
|
||||
if Sys.file_exists_exn ezfio_file then
|
||||
failwith (ezfio_file^" already exists");
|
||||
|
||||
(* Create EZFIO *)
|
||||
Ezfio.set_file ezfio_file;
|
||||
let write_file () =
|
||||
(* Create EZFIO *)
|
||||
Ezfio.set_file ezfio_file;
|
||||
|
||||
(* Write Pseudo *)
|
||||
let pseudo =
|
||||
List.map nuclei ~f:(fun x ->
|
||||
match pseudo_channel x.Atom.element with
|
||||
| Some channel -> Pseudo.read_element channel x.Atom.element
|
||||
| None -> Pseudo.empty x.Atom.element
|
||||
)
|
||||
in
|
||||
(* Write Pseudo *)
|
||||
let pseudo =
|
||||
List.map nuclei ~f:(fun x ->
|
||||
match pseudo_channel x.Atom.element with
|
||||
| Some channel -> Pseudo.read_element channel x.Atom.element
|
||||
| None -> Pseudo.empty x.Atom.element
|
||||
)
|
||||
in
|
||||
|
||||
let molecule =
|
||||
let n_elec_to_remove =
|
||||
List.fold pseudo ~init:0 ~f:(fun accu x ->
|
||||
accu + (Positive_int.to_int x.Pseudo.n_elec))
|
||||
in
|
||||
{ Molecule.elec_alpha =
|
||||
(Elec_alpha_number.to_int molecule.Molecule.elec_alpha)
|
||||
- n_elec_to_remove/2
|
||||
|> Elec_alpha_number.of_int;
|
||||
Molecule.elec_beta =
|
||||
(Elec_beta_number.to_int molecule.Molecule.elec_beta)
|
||||
- (n_elec_to_remove - n_elec_to_remove/2)
|
||||
|> Elec_beta_number.of_int;
|
||||
Molecule.nuclei =
|
||||
let charges =
|
||||
List.map pseudo ~f:(fun x -> Positive_int.to_int x.Pseudo.n_elec
|
||||
|> Float.of_int)
|
||||
|> Array.of_list
|
||||
let molecule =
|
||||
let n_elec_to_remove =
|
||||
List.fold pseudo ~init:0 ~f:(fun accu x ->
|
||||
accu + (Positive_int.to_int x.Pseudo.n_elec))
|
||||
in
|
||||
List.mapi molecule.Molecule.nuclei ~f:(fun i x ->
|
||||
{ x with Atom.charge = (Charge.to_float x.Atom.charge) -. charges.(i)
|
||||
|> Charge.of_float }
|
||||
)
|
||||
}
|
||||
in
|
||||
let nuclei =
|
||||
molecule.Molecule.nuclei @ dummy
|
||||
in
|
||||
|
||||
|
||||
(* Write Electrons *)
|
||||
Ezfio.set_electrons_elec_alpha_num ( Elec_alpha_number.to_int
|
||||
molecule.Molecule.elec_alpha ) ;
|
||||
Ezfio.set_electrons_elec_beta_num ( Elec_beta_number.to_int
|
||||
molecule.Molecule.elec_beta ) ;
|
||||
|
||||
(* Write Nuclei *)
|
||||
let labels =
|
||||
List.map ~f:(fun x->Element.to_string x.Atom.element) nuclei
|
||||
and charges =
|
||||
List.map ~f:(fun x-> Atom.(Charge.to_float x.charge)) nuclei
|
||||
and coords =
|
||||
(List.map ~f:(fun x-> x.Atom.coord.Point3d.x) nuclei) @
|
||||
(List.map ~f:(fun x-> x.Atom.coord.Point3d.y) nuclei) @
|
||||
(List.map ~f:(fun x-> x.Atom.coord.Point3d.z) nuclei) in
|
||||
let nucl_num = (List.length labels) in
|
||||
Ezfio.set_nuclei_nucl_num nucl_num ;
|
||||
Ezfio.set_nuclei_nucl_label (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| nucl_num |] ~data:labels);
|
||||
Ezfio.set_nuclei_nucl_charge (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| nucl_num |] ~data:charges);
|
||||
Ezfio.set_nuclei_nucl_coord (Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| nucl_num ; 3 |] ~data:coords);
|
||||
|
||||
|
||||
(* Write pseudopotential *)
|
||||
let () =
|
||||
match p with
|
||||
| None -> Ezfio.set_pseudo_do_pseudo false
|
||||
| _ -> Ezfio.set_pseudo_do_pseudo true
|
||||
in
|
||||
|
||||
let klocmax =
|
||||
List.fold pseudo ~init:0 ~f:(fun accu x ->
|
||||
let x =
|
||||
List.length x.Pseudo.local
|
||||
{ Molecule.elec_alpha =
|
||||
(Elec_alpha_number.to_int molecule.Molecule.elec_alpha)
|
||||
- n_elec_to_remove/2
|
||||
|> Elec_alpha_number.of_int;
|
||||
Molecule.elec_beta =
|
||||
(Elec_beta_number.to_int molecule.Molecule.elec_beta)
|
||||
- (n_elec_to_remove - n_elec_to_remove/2)
|
||||
|> Elec_beta_number.of_int;
|
||||
Molecule.nuclei =
|
||||
let charges =
|
||||
List.map pseudo ~f:(fun x -> Positive_int.to_int x.Pseudo.n_elec
|
||||
|> Float.of_int)
|
||||
|> Array.of_list
|
||||
in
|
||||
List.mapi molecule.Molecule.nuclei ~f:(fun i x ->
|
||||
{ x with Atom.charge = (Charge.to_float x.Atom.charge) -. charges.(i)
|
||||
|> Charge.of_float }
|
||||
)
|
||||
}
|
||||
in
|
||||
if (x > accu) then x
|
||||
else accu
|
||||
)
|
||||
and kmax =
|
||||
List.fold pseudo ~init:0 ~f:(fun accu x ->
|
||||
let x =
|
||||
List.length x.Pseudo.non_local
|
||||
let nuclei =
|
||||
molecule.Molecule.nuclei @ dummy
|
||||
in
|
||||
if (x > accu) then x
|
||||
else accu
|
||||
)
|
||||
and lmax =
|
||||
List.fold pseudo ~init:0 ~f:(fun accu x ->
|
||||
let x =
|
||||
List.fold x.Pseudo.non_local ~init:0 ~f:(fun accu (x,_) ->
|
||||
|
||||
|
||||
(* Write Electrons *)
|
||||
Ezfio.set_electrons_elec_alpha_num ( Elec_alpha_number.to_int
|
||||
molecule.Molecule.elec_alpha ) ;
|
||||
Ezfio.set_electrons_elec_beta_num ( Elec_beta_number.to_int
|
||||
molecule.Molecule.elec_beta ) ;
|
||||
|
||||
(* Write Nuclei *)
|
||||
let labels =
|
||||
List.map ~f:(fun x->Element.to_string x.Atom.element) nuclei
|
||||
and charges =
|
||||
List.map ~f:(fun x-> Atom.(Charge.to_float x.charge)) nuclei
|
||||
and coords =
|
||||
(List.map ~f:(fun x-> x.Atom.coord.Point3d.x) nuclei) @
|
||||
(List.map ~f:(fun x-> x.Atom.coord.Point3d.y) nuclei) @
|
||||
(List.map ~f:(fun x-> x.Atom.coord.Point3d.z) nuclei) in
|
||||
let nucl_num = (List.length labels) in
|
||||
Ezfio.set_nuclei_nucl_num nucl_num ;
|
||||
Ezfio.set_nuclei_nucl_label (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| nucl_num |] ~data:labels);
|
||||
Ezfio.set_nuclei_nucl_charge (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| nucl_num |] ~data:charges);
|
||||
Ezfio.set_nuclei_nucl_coord (Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| nucl_num ; 3 |] ~data:coords);
|
||||
|
||||
|
||||
(* Write pseudopotential *)
|
||||
let () =
|
||||
match p with
|
||||
| None -> Ezfio.set_pseudo_do_pseudo false
|
||||
| _ -> Ezfio.set_pseudo_do_pseudo true
|
||||
in
|
||||
|
||||
let klocmax =
|
||||
List.fold pseudo ~init:0 ~f:(fun accu x ->
|
||||
let x =
|
||||
Positive_int.to_int x.Pseudo.Primitive_non_local.proj
|
||||
List.length x.Pseudo.local
|
||||
in
|
||||
if (x > accu) then x
|
||||
else accu
|
||||
)
|
||||
and lmax =
|
||||
List.fold pseudo ~init:0 ~f:(fun accu x ->
|
||||
let x =
|
||||
List.fold x.Pseudo.non_local ~init:0 ~f:(fun accu (x,_) ->
|
||||
let x =
|
||||
Positive_int.to_int x.Pseudo.Primitive_non_local.proj
|
||||
in
|
||||
if (x > accu) then x
|
||||
else accu
|
||||
)
|
||||
in
|
||||
if (x > accu) then x
|
||||
else accu
|
||||
)
|
||||
in
|
||||
if (x > accu) then x
|
||||
else accu
|
||||
)
|
||||
in
|
||||
|
||||
let () =
|
||||
Ezfio.set_pseudo_pseudo_klocmax klocmax;
|
||||
Ezfio.set_pseudo_pseudo_kmax kmax;
|
||||
Ezfio.set_pseudo_pseudo_lmax lmax;
|
||||
let tmp_array_v_k, tmp_array_dz_k, tmp_array_n_k =
|
||||
Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0. ,
|
||||
Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0. ,
|
||||
Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0
|
||||
in
|
||||
List.iteri pseudo ~f:(fun j x ->
|
||||
List.iteri x.Pseudo.local ~f:(fun i (y,c) ->
|
||||
tmp_array_v_k.(i).(j) <- AO_coef.to_float c;
|
||||
let y, z =
|
||||
AO_expo.to_float y.Pseudo.Primitive_local.expo,
|
||||
R_power.to_int y.Pseudo.Primitive_local.r_power
|
||||
|
||||
let kmax =
|
||||
Array.init (lmax+1) ~f:(fun i->
|
||||
List.map pseudo ~f:(fun x ->
|
||||
List.filter x.Pseudo.non_local ~f:(fun (y,_) ->
|
||||
(Positive_int.to_int y.Pseudo.Primitive_non_local.proj) = i)
|
||||
|> List.length )
|
||||
|> List.fold ~init:0 ~f:(fun accu x ->
|
||||
if accu > x then accu else x)
|
||||
)
|
||||
|> Array.fold ~init:0 ~f:(fun accu i ->
|
||||
if i > accu then i else accu)
|
||||
in
|
||||
|
||||
|
||||
let () =
|
||||
Ezfio.set_pseudo_pseudo_klocmax klocmax;
|
||||
Ezfio.set_pseudo_pseudo_kmax kmax;
|
||||
Ezfio.set_pseudo_pseudo_lmax lmax;
|
||||
let tmp_array_v_k, tmp_array_dz_k, tmp_array_n_k =
|
||||
Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0. ,
|
||||
Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0. ,
|
||||
Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0
|
||||
in
|
||||
tmp_array_dz_k.(i).(j) <- y;
|
||||
tmp_array_n_k.(i).(j) <- z;
|
||||
)
|
||||
);
|
||||
let concat_2d tmp_array =
|
||||
let data =
|
||||
Array.map tmp_array ~f:Array.to_list
|
||||
|> Array.to_list
|
||||
|> List.concat
|
||||
in
|
||||
Ezfio.ezfio_array_of_list ~rank:2 ~dim:[|nucl_num ; klocmax|] ~data
|
||||
in
|
||||
concat_2d tmp_array_v_k
|
||||
|> Ezfio.set_pseudo_pseudo_v_k ;
|
||||
concat_2d tmp_array_dz_k
|
||||
|> Ezfio.set_pseudo_pseudo_dz_k;
|
||||
concat_2d tmp_array_n_k
|
||||
|> Ezfio.set_pseudo_pseudo_n_k;
|
||||
List.iteri pseudo ~f:(fun j x ->
|
||||
List.iteri x.Pseudo.local ~f:(fun i (y,c) ->
|
||||
tmp_array_v_k.(i).(j) <- AO_coef.to_float c;
|
||||
let y, z =
|
||||
AO_expo.to_float y.Pseudo.Primitive_local.expo,
|
||||
R_power.to_int y.Pseudo.Primitive_local.r_power
|
||||
in
|
||||
tmp_array_dz_k.(i).(j) <- y;
|
||||
tmp_array_n_k.(i).(j) <- z;
|
||||
)
|
||||
);
|
||||
let concat_2d tmp_array =
|
||||
let data =
|
||||
Array.map tmp_array ~f:Array.to_list
|
||||
|> Array.to_list
|
||||
|> List.concat
|
||||
in
|
||||
Ezfio.ezfio_array_of_list ~rank:2 ~dim:[|nucl_num ; klocmax|] ~data
|
||||
in
|
||||
concat_2d tmp_array_v_k
|
||||
|> Ezfio.set_pseudo_pseudo_v_k ;
|
||||
concat_2d tmp_array_dz_k
|
||||
|> Ezfio.set_pseudo_pseudo_dz_k;
|
||||
concat_2d tmp_array_n_k
|
||||
|> Ezfio.set_pseudo_pseudo_n_k;
|
||||
|
||||
let tmp_array_v_kl, tmp_array_dz_kl, tmp_array_n_kl =
|
||||
Array.create ~len:(lmax+1)
|
||||
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. ),
|
||||
Array.create ~len:(lmax+1)
|
||||
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. ),
|
||||
Array.create ~len:(lmax+1)
|
||||
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0 )
|
||||
in
|
||||
List.iteri pseudo ~f:(fun j x ->
|
||||
List.iteri x.Pseudo.non_local ~f:(fun i (y,c) ->
|
||||
let k, y, z =
|
||||
Positive_int.to_int y.Pseudo.Primitive_non_local.proj,
|
||||
AO_expo.to_float y.Pseudo.Primitive_non_local.expo,
|
||||
R_power.to_int y.Pseudo.Primitive_non_local.r_power
|
||||
let tmp_array_v_kl, tmp_array_dz_kl, tmp_array_n_kl =
|
||||
Array.init (lmax+1) ~f:(fun _ ->
|
||||
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. )),
|
||||
Array.init (lmax+1) ~f:(fun _ ->
|
||||
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. )),
|
||||
Array.init (lmax+1) ~f:(fun _ ->
|
||||
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0 ))
|
||||
in
|
||||
tmp_array_v_kl.(k).(i).(j) <- AO_coef.to_float c;
|
||||
tmp_array_dz_kl.(k).(i).(j) <- y;
|
||||
tmp_array_n_kl.(k).(i).(j) <- z;
|
||||
)
|
||||
);
|
||||
let concat_3d tmp_array =
|
||||
let data =
|
||||
Array.map tmp_array ~f:(fun x ->
|
||||
Array.map x ~f:Array.to_list
|
||||
|> Array.to_list
|
||||
|> List.concat)
|
||||
|> Array.to_list
|
||||
List.iteri pseudo ~f:(fun j x ->
|
||||
let last_idx =
|
||||
Array.create ~len:(lmax+1) 0
|
||||
in
|
||||
List.iter x.Pseudo.non_local ~f:(fun (y,c) ->
|
||||
let k, y, z =
|
||||
Positive_int.to_int y.Pseudo.Primitive_non_local.proj,
|
||||
AO_expo.to_float y.Pseudo.Primitive_non_local.expo,
|
||||
R_power.to_int y.Pseudo.Primitive_non_local.r_power
|
||||
in
|
||||
let i =
|
||||
last_idx.(k)
|
||||
in
|
||||
tmp_array_v_kl.(k).(i).(j) <- AO_coef.to_float c;
|
||||
tmp_array_dz_kl.(k).(i).(j) <- y;
|
||||
tmp_array_n_kl.(k).(i).(j) <- z;
|
||||
last_idx.(k) <- i+1;
|
||||
)
|
||||
);
|
||||
let concat_3d tmp_array =
|
||||
let data =
|
||||
Array.map tmp_array ~f:(fun x ->
|
||||
Array.map x ~f:Array.to_list
|
||||
|> Array.to_list
|
||||
|> List.concat)
|
||||
|> Array.to_list
|
||||
|> List.concat
|
||||
in
|
||||
Ezfio.ezfio_array_of_list ~rank:3 ~dim:[|nucl_num ; kmax ; lmax+1|] ~data
|
||||
in
|
||||
concat_3d tmp_array_v_kl
|
||||
|> Ezfio.set_pseudo_pseudo_v_kl ;
|
||||
concat_3d tmp_array_dz_kl
|
||||
|> Ezfio.set_pseudo_pseudo_dz_kl ;
|
||||
concat_3d tmp_array_n_kl
|
||||
|> Ezfio.set_pseudo_pseudo_n_kl ;
|
||||
in
|
||||
|
||||
|
||||
|
||||
|
||||
(* Write Basis set *)
|
||||
let basis =
|
||||
|
||||
let nmax =
|
||||
Nucl_number.get_max ()
|
||||
in
|
||||
let rec do_work (accu:(Atom.t*Nucl_number.t) list) (n:int) = function
|
||||
| [] -> accu
|
||||
| e::tail ->
|
||||
let new_accu =
|
||||
(e,(Nucl_number.of_int ~max:nmax n))::accu
|
||||
in
|
||||
do_work new_accu (n+1) tail
|
||||
in
|
||||
let result = do_work [] 1 nuclei
|
||||
|> List.rev
|
||||
|> List.map ~f:(fun (x,i) ->
|
||||
try
|
||||
let e =
|
||||
match x.Atom.element with
|
||||
| Element.X -> Element.H
|
||||
| e -> e
|
||||
in
|
||||
Basis.read_element (basis_channel x.Atom.element) i e
|
||||
with
|
||||
| End_of_file -> failwith
|
||||
("Element "^(Element.to_string x.Atom.element)^" not found in basis set.")
|
||||
)
|
||||
|> List.concat
|
||||
in
|
||||
(* close all in_channels *)
|
||||
result
|
||||
in
|
||||
Ezfio.ezfio_array_of_list ~rank:3 ~dim:[|nucl_num ; kmax ; lmax+1|] ~data
|
||||
in
|
||||
concat_3d tmp_array_v_kl
|
||||
|> Ezfio.set_pseudo_pseudo_v_kl ;
|
||||
concat_3d tmp_array_dz_kl
|
||||
|> Ezfio.set_pseudo_pseudo_dz_kl ;
|
||||
concat_3d tmp_array_n_kl
|
||||
|> Ezfio.set_pseudo_pseudo_n_kl ;
|
||||
in
|
||||
|
||||
|
||||
|
||||
|
||||
(* Write Basis set *)
|
||||
let basis =
|
||||
|
||||
let nmax =
|
||||
Nucl_number.get_max ()
|
||||
in
|
||||
let rec do_work (accu:(Atom.t*Nucl_number.t) list) (n:int) = function
|
||||
| [] -> accu
|
||||
| e::tail ->
|
||||
let new_accu =
|
||||
(e,(Nucl_number.of_int ~max:nmax n))::accu
|
||||
let long_basis = Long_basis.of_basis basis in
|
||||
let ao_num = List.length long_basis in
|
||||
Ezfio.set_ao_basis_ao_num ao_num;
|
||||
Ezfio.set_ao_basis_ao_basis b;
|
||||
let ao_prim_num = List.map long_basis ~f:(fun (_,g,_) -> List.length g.Gto.lc)
|
||||
and ao_nucl = List.map long_basis ~f:(fun (_,_,n) -> Nucl_number.to_int n)
|
||||
and ao_power=
|
||||
let l = List.map long_basis ~f:(fun (x,_,_) -> x) in
|
||||
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) )@
|
||||
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) )@
|
||||
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) )
|
||||
in
|
||||
do_work new_accu (n+1) tail
|
||||
in
|
||||
let result = do_work [] 1 nuclei
|
||||
|> List.rev
|
||||
|> List.map ~f:(fun (x,i) ->
|
||||
try
|
||||
let e =
|
||||
match x.Atom.element with
|
||||
| Element.X -> Element.H
|
||||
| e -> e
|
||||
in
|
||||
Basis.read_element (basis_channel x.Atom.element) i e
|
||||
with
|
||||
| End_of_file -> failwith
|
||||
("Element "^(Element.to_string x.Atom.element)^" not found in basis set.")
|
||||
)
|
||||
|> List.concat
|
||||
in
|
||||
(* close all in_channels *)
|
||||
result
|
||||
in
|
||||
let long_basis = Long_basis.of_basis basis in
|
||||
let ao_num = List.length long_basis in
|
||||
Ezfio.set_ao_basis_ao_num ao_num;
|
||||
Ezfio.set_ao_basis_ao_basis b;
|
||||
let ao_prim_num = List.map long_basis ~f:(fun (_,g,_) -> List.length g.Gto.lc)
|
||||
and ao_nucl = List.map long_basis ~f:(fun (_,_,n) -> Nucl_number.to_int n)
|
||||
and ao_power=
|
||||
let l = List.map long_basis ~f:(fun (x,_,_) -> x) in
|
||||
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) )@
|
||||
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) )@
|
||||
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) )
|
||||
in
|
||||
let ao_prim_num_max = List.fold ~init:0 ~f:(fun s x ->
|
||||
if x > s then x
|
||||
else s) ao_prim_num
|
||||
in
|
||||
let gtos =
|
||||
List.map long_basis ~f:(fun (_,x,_) -> x)
|
||||
in
|
||||
|
||||
let create_expo_coef ec =
|
||||
let coefs =
|
||||
begin match ec with
|
||||
| `Coefs -> List.map gtos ~f:(fun x->
|
||||
List.map x.Gto.lc ~f:(fun (_,coef) -> AO_coef.to_float coef) )
|
||||
| `Expos -> List.map gtos ~f:(fun x->
|
||||
List.map x.Gto.lc ~f:(fun (prim,_) -> AO_expo.to_float
|
||||
prim.Primitive.expo) )
|
||||
end
|
||||
let ao_prim_num_max = List.fold ~init:0 ~f:(fun s x ->
|
||||
if x > s then x
|
||||
else s) ao_prim_num
|
||||
in
|
||||
let rec get_n n accu = function
|
||||
| [] -> List.rev accu
|
||||
| h::tail ->
|
||||
let y =
|
||||
begin match List.nth h n with
|
||||
| Some x -> x
|
||||
| None -> 0.
|
||||
let gtos =
|
||||
List.map long_basis ~f:(fun (_,x,_) -> x)
|
||||
in
|
||||
|
||||
let create_expo_coef ec =
|
||||
let coefs =
|
||||
begin match ec with
|
||||
| `Coefs -> List.map gtos ~f:(fun x->
|
||||
List.map x.Gto.lc ~f:(fun (_,coef) -> AO_coef.to_float coef) )
|
||||
| `Expos -> List.map gtos ~f:(fun x->
|
||||
List.map x.Gto.lc ~f:(fun (prim,_) -> AO_expo.to_float
|
||||
prim.Primitive.expo) )
|
||||
end
|
||||
in
|
||||
get_n n (y::accu) tail
|
||||
in
|
||||
let rec get_n n accu = function
|
||||
| [] -> List.rev accu
|
||||
| h::tail ->
|
||||
let y =
|
||||
begin match List.nth h n with
|
||||
| Some x -> x
|
||||
| None -> 0.
|
||||
end
|
||||
in
|
||||
get_n n (y::accu) tail
|
||||
in
|
||||
let rec build accu = function
|
||||
| n when n=ao_prim_num_max -> accu
|
||||
| n -> build ( accu @ (get_n n [] coefs) ) (n+1)
|
||||
in
|
||||
build [] 0
|
||||
in
|
||||
let rec build accu = function
|
||||
| n when n=ao_prim_num_max -> accu
|
||||
| n -> build ( accu @ (get_n n [] coefs) ) (n+1)
|
||||
in
|
||||
build [] 0
|
||||
in
|
||||
|
||||
let ao_coef = create_expo_coef `Coefs
|
||||
and ao_expo = create_expo_coef `Expos
|
||||
let ao_coef = create_expo_coef `Coefs
|
||||
and ao_expo = create_expo_coef `Expos
|
||||
in
|
||||
let () =
|
||||
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
|
||||
Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
|
||||
Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
|
||||
Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
|
||||
Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
|
||||
Ezfio.set_ao_basis_ao_cartesian(cart);
|
||||
in
|
||||
match Input.Ao_basis.read () with
|
||||
| None -> failwith "Error in basis"
|
||||
| Some x -> Input.Ao_basis.write x
|
||||
in
|
||||
let () =
|
||||
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
|
||||
Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
|
||||
Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
|
||||
Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
|
||||
Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
|
||||
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
|
||||
Ezfio.set_ao_basis_ao_cartesian(cart);
|
||||
in
|
||||
match Input.Ao_basis.read () with
|
||||
| None -> failwith "Error in basis"
|
||||
| Some x -> Input.Ao_basis.write x
|
||||
try write_file () with
|
||||
| ex ->
|
||||
begin
|
||||
begin
|
||||
match Sys.is_directory ezfio_file with
|
||||
| `Yes -> rmdir ezfio_file
|
||||
| _ -> ()
|
||||
end;
|
||||
raise ex;
|
||||
end
|
||||
in ()
|
||||
|
||||
|
||||
|
||||
|
||||
@ -24,5 +24,27 @@ s.data["size_max"] = "3072"
|
||||
print s
|
||||
|
||||
|
||||
s = H_apply("mrcepa")
|
||||
s.data["parameters"] = ", delta_ij_, delta_ii_,Ndet_ref, Ndet_non_ref"
|
||||
s.data["declarations"] += """
|
||||
integer, intent(in) :: Ndet_ref,Ndet_non_ref
|
||||
double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
|
||||
double precision, intent(in) :: delta_ii_(Ndet_ref,*)
|
||||
"""
|
||||
s.data["keys_work"] = "call mrcepa_dress(delta_ij_,delta_ii_,Ndet_ref,Ndet_non_ref,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
|
||||
s.data["params_post"] += ", delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
|
||||
s.data["params_main"] += "delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
|
||||
s.data["decls_main"] += """
|
||||
integer, intent(in) :: Ndet_ref,Ndet_non_ref
|
||||
double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
|
||||
double precision, intent(in) :: delta_ii_(Ndet_ref,*)
|
||||
"""
|
||||
s.data["finalization"] = ""
|
||||
s.data["copy_buffer"] = ""
|
||||
s.data["generate_psi_guess"] = ""
|
||||
s.data["size_max"] = "3072"
|
||||
# print s
|
||||
|
||||
|
||||
END_SHELL
|
||||
|
||||
|
||||
@ -26,7 +26,11 @@
|
||||
! TODO --- Test perturbatif ------
|
||||
do k=1,N_states
|
||||
lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
|
||||
! TODO : i_h_psi peut sortir de la boucle?
|
||||
call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,size(psi_ref_coef,1), n_states, ihpsi_current)
|
||||
if (ihpsi_current(k) == 0.d0) then
|
||||
ihpsi_current(k) = 1.d-32
|
||||
endif
|
||||
tmp = psi_non_ref_coef(i,k)/ihpsi_current(k)
|
||||
i_pert = 0
|
||||
! Perturbation only if 1st order < 0.5 x second order
|
||||
|
||||
260
plugins/MRCC_Utils/mrcepa_dress.irp.f
Normal file
260
plugins/MRCC_Utils/mrcepa_dress.irp.f
Normal file
@ -0,0 +1,260 @@
|
||||
use omp_lib
|
||||
use bitmasks
|
||||
|
||||
subroutine mrcepa_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
||||
integer, intent(in) :: Ndet_ref, Ndet_non_ref
|
||||
double precision, intent(inout) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
|
||||
double precision, intent(inout) :: delta_ii_(Ndet_ref,*)
|
||||
|
||||
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
||||
integer :: i,j,k,l
|
||||
integer :: degree_alpha(psi_det_size)
|
||||
integer :: idx_alpha(0:psi_det_size)
|
||||
logical :: good, fullMatch
|
||||
|
||||
integer(bit_kind) :: tq(Nint,2,n_selected)
|
||||
integer :: N_tq, c_ref ,degree
|
||||
|
||||
double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
|
||||
double precision, allocatable :: dIa_hia(:,:)
|
||||
double precision :: haj, phase, phase2
|
||||
double precision :: f(N_states), ci_inv(N_states)
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: h1,h2,p1,p2,s1,s2
|
||||
integer(bit_kind) :: tmp_det(Nint,2)
|
||||
integer(bit_kind) :: tmp_det_0(Nint,2)
|
||||
integer :: iint, ipos
|
||||
integer :: i_state, i_sd, k_sd, l_sd, i_I, i_alpha
|
||||
|
||||
integer(bit_kind),allocatable :: miniList(:,:,:)
|
||||
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
|
||||
integer,allocatable :: idx_miniList(:)
|
||||
integer :: N_miniList, ni, leng
|
||||
integer(bit_kind) :: isum
|
||||
|
||||
double precision :: hia
|
||||
integer, allocatable :: index_sorted(:)
|
||||
|
||||
|
||||
leng = max(N_det_generators, N_det_non_ref)
|
||||
allocate(miniList(Nint, 2, leng), idx_miniList(leng), index_sorted(N_det))
|
||||
|
||||
!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
|
||||
call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
|
||||
|
||||
if(fullMatch) then
|
||||
return
|
||||
end if
|
||||
|
||||
|
||||
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
|
||||
|
||||
allocate (dIa_hia(N_states,Ndet_non_ref))
|
||||
|
||||
! |I>
|
||||
|
||||
! |alpha>
|
||||
|
||||
if(N_tq > 0) then
|
||||
call create_minilist(key_mask, psi_non_ref, miniList, idx_miniList, N_det_non_ref, N_minilist, Nint)
|
||||
end if
|
||||
|
||||
|
||||
do i_alpha=1,N_tq
|
||||
! call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha)
|
||||
call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
|
||||
|
||||
integer, external :: get_index_in_psi_det_sorted_bit
|
||||
index_sorted = huge(-1)
|
||||
do j=1,idx_alpha(0)
|
||||
idx_alpha(j) = idx_miniList(idx_alpha(j))
|
||||
index_sorted( get_index_in_psi_det_sorted_bit( psi_non_ref(1,1,idx_alpha(j)), N_int ) ) = idx_alpha(j)
|
||||
end do
|
||||
|
||||
! |I>
|
||||
do i_I=1,N_det_ref
|
||||
! Find triples and quadruple grand parents
|
||||
call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree,Nint)
|
||||
if (degree > 4) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
do i_state=1,N_states
|
||||
dIa(i_state) = 0.d0
|
||||
enddo
|
||||
|
||||
!TODO: MR
|
||||
do i_sd=1,idx_alpha(0)
|
||||
call get_excitation_degree(psi_non_ref(1,1,idx_alpha(i_sd)),tq(1,1,i_alpha),degree,Nint)
|
||||
if (degree > 2) then
|
||||
cycle
|
||||
endif
|
||||
call get_excitation(psi_non_ref(1,1,idx_alpha(i_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
tmp_det_0 = 0_bit_kind
|
||||
! Hole (see list_to_bitstring)
|
||||
iint = ishft(h1-1,-bit_kind_shift) + 1
|
||||
ipos = h1-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det_0(iint,s1) = ibset(tmp_det_0(iint,s1),ipos)
|
||||
|
||||
! Particle
|
||||
iint = ishft(p1-1,-bit_kind_shift) + 1
|
||||
ipos = p1-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det_0(iint,s1) = ibset(tmp_det_0(iint,s1),ipos)
|
||||
if (degree == 2) then
|
||||
! Hole (see list_to_bitstring)
|
||||
iint = ishft(h2-1,-bit_kind_shift) + 1
|
||||
ipos = h2-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det_0(iint,s2) = ibset(tmp_det_0(iint,s2),ipos)
|
||||
|
||||
! Particle
|
||||
iint = ishft(p2-1,-bit_kind_shift) + 1
|
||||
ipos = p2-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det_0(iint,s2) = ibset(tmp_det_0(iint,s2),ipos)
|
||||
endif
|
||||
|
||||
call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(i_sd)),Nint,hia)
|
||||
|
||||
! <I| <> |alpha>
|
||||
do k_sd=1,idx_alpha(0)
|
||||
call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
|
||||
if (degree > 2) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),exc,degree,phase,Nint)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
tmp_det = 0_bit_kind
|
||||
! Hole (see list_to_bitstring)
|
||||
iint = ishft(h1-1,-bit_kind_shift) + 1
|
||||
ipos = h1-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos)
|
||||
|
||||
! Particle
|
||||
iint = ishft(p1-1,-bit_kind_shift) + 1
|
||||
ipos = p1-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos)
|
||||
if (degree == 2) then
|
||||
! Hole (see list_to_bitstring)
|
||||
iint = ishft(h2-1,-bit_kind_shift) + 1
|
||||
ipos = h2-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos)
|
||||
|
||||
! Particle
|
||||
iint = ishft(p2-1,-bit_kind_shift) + 1
|
||||
ipos = p2-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos)
|
||||
endif
|
||||
|
||||
isum = 0_bit_kind
|
||||
do iint = 1,N_int
|
||||
isum = isum + iand(tmp_det(iint,1), tmp_det_0(iint,1)) &
|
||||
+ iand(tmp_det(iint,2), tmp_det_0(iint,2))
|
||||
enddo
|
||||
|
||||
if (isum /= 0_bit_kind) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
! <I| /k\ |alpha>
|
||||
! <I|H|k>
|
||||
call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk)
|
||||
do i_state=1,N_states
|
||||
dIk(i_state) = hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
|
||||
enddo
|
||||
! |l> = Exc(k -> alpha) |I>
|
||||
call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
do k=1,N_int
|
||||
tmp_det(k,1) = psi_ref(k,1,i_I)
|
||||
tmp_det(k,2) = psi_ref(k,2,i_I)
|
||||
enddo
|
||||
! Hole (see list_to_bitstring)
|
||||
iint = ishft(h1-1,-bit_kind_shift) + 1
|
||||
ipos = h1-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s1) = ibclr(tmp_det(iint,s1),ipos)
|
||||
|
||||
! Particle
|
||||
iint = ishft(p1-1,-bit_kind_shift) + 1
|
||||
ipos = p1-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos)
|
||||
if (degree == 2) then
|
||||
! Hole (see list_to_bitstring)
|
||||
iint = ishft(h2-1,-bit_kind_shift) + 1
|
||||
ipos = h2-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s2) = ibclr(tmp_det(iint,s2),ipos)
|
||||
|
||||
! Particle
|
||||
iint = ishft(p2-1,-bit_kind_shift) + 1
|
||||
ipos = p2-ishft((iint-1),bit_kind_shift)-1
|
||||
tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos)
|
||||
endif
|
||||
|
||||
! <I| \l/ |alpha>
|
||||
do i_state=1,N_states
|
||||
dka(i_state) = 0.d0
|
||||
enddo
|
||||
|
||||
|
||||
! l_sd = index_sorted( get_index_in_psi_det_sorted_bit( tmp_det, N_int ) )
|
||||
! call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,l_sd),exc,degree,phase2,Nint)
|
||||
! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,l_sd),Nint,hIl)
|
||||
! do i_state=1,N_states
|
||||
! dka(i_state) = hIl * lambda_mrcc(i_state,l_sd) * phase * phase2
|
||||
! enddo
|
||||
|
||||
do l_sd=1,idx_alpha(0)
|
||||
call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
|
||||
if (degree == 0) then
|
||||
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
|
||||
call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl)
|
||||
do i_state=1,N_states
|
||||
dka(i_state) = hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
|
||||
enddo
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
do i_state=1,N_states
|
||||
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i_state=1,N_states
|
||||
ci_inv(i_state) = 1.d0/psi_ref_coef(i_I,i_state)
|
||||
enddo
|
||||
|
||||
k_sd = idx_alpha(i_sd)
|
||||
do i_state=1,N_states
|
||||
dIa_hia(i_state,k_sd) = dIa(i_state) * hia
|
||||
enddo
|
||||
|
||||
call omp_set_lock( psi_ref_lock(i_I) )
|
||||
do i_state=1,N_states
|
||||
delta_ij_(i_I,k_sd,i_state) += dIa_hia(i_state,k_sd)
|
||||
|
||||
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
|
||||
delta_ii_(i_I,i_state) -= dIa_hia(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef(k_sd,i_state)
|
||||
else
|
||||
delta_ii_(i_I,i_state) = 0.d0
|
||||
endif
|
||||
enddo
|
||||
call omp_unset_lock( psi_ref_lock(i_I) )
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
deallocate (dIa_hia,index_sorted)
|
||||
deallocate(miniList, idx_miniList)
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
97
plugins/MRCC_Utils/mrcepa_general.irp.f
Normal file
97
plugins/MRCC_Utils/mrcepa_general.irp.f
Normal file
@ -0,0 +1,97 @@
|
||||
subroutine run_mrcepa
|
||||
implicit none
|
||||
call set_generators_bitmasks_as_holes_and_particles
|
||||
call mrcepa_iterations
|
||||
end
|
||||
|
||||
subroutine mrcepa_iterations
|
||||
implicit none
|
||||
|
||||
integer :: i,j
|
||||
|
||||
double precision :: E_new, E_old, delta_e
|
||||
integer :: iteration,i_oscillations
|
||||
double precision :: E_past(4)
|
||||
E_new = 0.d0
|
||||
delta_E = 1.d0
|
||||
iteration = 0
|
||||
j = 1
|
||||
i_oscillations = 0
|
||||
do while (delta_E > 1.d-7)
|
||||
iteration += 1
|
||||
print *, '==========================='
|
||||
print *, 'MRCEPA Iteration', iteration
|
||||
print *, '==========================='
|
||||
print *, ''
|
||||
E_old = sum(ci_energy_dressed)
|
||||
call write_double(6,ci_energy_dressed(1),"MRCEPA energy")
|
||||
call diagonalize_ci_dressed
|
||||
E_new = sum(ci_energy_dressed)
|
||||
delta_E = dabs(E_new - E_old)
|
||||
|
||||
E_past(j) = E_new
|
||||
j +=1
|
||||
if(j>4)then
|
||||
j=1
|
||||
endif
|
||||
if(iteration > 4) then
|
||||
if(delta_E > 1.d-10)then
|
||||
if(dabs(E_past(1) - E_past(3)) .le. delta_E .and. dabs(E_past(2) - E_past(4)).le. delta_E)then
|
||||
print*,'OSCILLATIONS !!!'
|
||||
oscillations = .True.
|
||||
i_oscillations +=1
|
||||
lambda_mrcc_tmp = lambda_mrcc
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
call save_wavefunction
|
||||
! if (i_oscillations > 5) then
|
||||
! exit
|
||||
! endif
|
||||
if (iteration > 200) then
|
||||
exit
|
||||
endif
|
||||
print*,'------------'
|
||||
print*,'VECTOR'
|
||||
do i = 1, N_det_ref
|
||||
print*,''
|
||||
print*,'psi_ref_coef(i,1) = ',psi_ref_coef(i,1)
|
||||
print*,'delta_ii(i,1) = ',delta_ii(i,1)
|
||||
enddo
|
||||
print*,'------------'
|
||||
enddo
|
||||
call write_double(6,ci_energy_dressed(1),"Final MRCEPA energy")
|
||||
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
|
||||
call save_wavefunction
|
||||
|
||||
end
|
||||
|
||||
subroutine set_generators_bitmasks_as_holes_and_particles
|
||||
implicit none
|
||||
integer :: i,k
|
||||
do k = 1, N_generators_bitmask
|
||||
do i = 1, N_int
|
||||
! Pure single part
|
||||
generators_bitmask(i,1,1,k) = holes_operators(i,1) ! holes for pure single exc alpha
|
||||
generators_bitmask(i,1,2,k) = particles_operators(i,1) ! particles for pure single exc alpha
|
||||
generators_bitmask(i,2,1,k) = holes_operators(i,2) ! holes for pure single exc beta
|
||||
generators_bitmask(i,2,2,k) = particles_operators(i,2) ! particles for pure single exc beta
|
||||
|
||||
! Double excitation
|
||||
generators_bitmask(i,1,3,k) = holes_operators(i,1) ! holes for first single exc alpha
|
||||
generators_bitmask(i,1,4,k) = particles_operators(i,1) ! particles for first single exc alpha
|
||||
generators_bitmask(i,2,3,k) = holes_operators(i,2) ! holes for first single exc beta
|
||||
generators_bitmask(i,2,4,k) = particles_operators(i,2) ! particles for first single exc beta
|
||||
|
||||
generators_bitmask(i,1,5,k) = holes_operators(i,1) ! holes for second single exc alpha
|
||||
generators_bitmask(i,1,6,k) = particles_operators(i,1) ! particles for second single exc alpha
|
||||
generators_bitmask(i,2,5,k) = holes_operators(i,2) ! holes for second single exc beta
|
||||
generators_bitmask(i,2,6,k) = particles_operators(i,2) ! particles for second single exc beta
|
||||
|
||||
enddo
|
||||
enddo
|
||||
touch generators_bitmask
|
||||
|
||||
|
||||
|
||||
end
|
||||
@ -175,7 +175,11 @@ def main(arguments):
|
||||
d_child = d_local.copy()
|
||||
d_child.update(d_plugin)
|
||||
|
||||
l_name = arguments["<name>"]
|
||||
normalize_case = {}
|
||||
for name in d_local.keys() + d_plugin.keys():
|
||||
normalize_case [ name.lower() ] = name
|
||||
|
||||
l_name = [ normalize_case[name.lower()] for name in arguments["<name>"] ]
|
||||
|
||||
for name in l_name:
|
||||
if name in d_local:
|
||||
@ -206,6 +210,7 @@ def main(arguments):
|
||||
raise
|
||||
|
||||
print "[ OK ]"
|
||||
print ""
|
||||
print "You can now compile as usual"
|
||||
print "`cd {0} ; ninja` for exemple".format(QP_ROOT)
|
||||
print " or --in developement mode-- you can cd in a directory and compile here"
|
||||
|
||||
Loading…
Reference in New Issue
Block a user