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Code Issues Releases Wiki Activity

InteRgrals corrected

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This commit is contained in:
Anthony Scemama 2015-05-04 20:19:59 +02:00
parent 3b30e4fa4a
commit 8fab38fcc0
2 changed files with 18 additions and 14 deletions
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12
ocaml/qp_create_ezfio_from_xyz.ml
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@ -13,8 +13,8 @@ let spec =
~doc:"int Total charge of the molecule. Default is 0." ~doc:"int Total charge of the molecule. Default is 0."
+> flag "m" (optional_with_default 1 int) +> flag "m" (optional_with_default 1 int)
~doc:"int Spin multiplicity (2S+1) of the molecule. Default is 1." ~doc:"int Spin multiplicity (2S+1) of the molecule. Default is 1."
+> flag "p" (optional_with_default 0 int) +> flag "p" no_arg
~doc:"Using pseudo. Default is not (aka 0)" ~doc:"Using pseudo."
+> anon ("xyz_file" %: string) +> anon ("xyz_file" %: string)
;; ;;
@ -62,7 +62,7 @@ let run ?o b c m p xyz_file =
| None -> (* Principal basis *) | None -> (* Principal basis *)
let basis = elem_and_basis_name in let basis = elem_and_basis_name in
let command = let command =
if (p = 0) then if (p) then
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
^ "\" \"" ^ basis ^"\"" ^ "\" \"" ^ basis ^"\""
else else
@ -254,7 +254,11 @@ let run ?o b c m p xyz_file =
(* Doesn't work... *) (* Doesn't work... *)
(* if p = 1 then Qpackage.root ^ "scripts/pseudo/put_pseudo_in_ezfio.py" ezfio_file.to_string; *) if (p) then
begin
Qpackage.root ^ "/scripts/pseudo/put_pseudo_in_ezfio.py " ^ ezfio_file
|> Sys.command_exn
end;
match Input.Ao_basis.read () with match Input.Ao_basis.read () with
| None -> failwith "Error in basis" | None -> failwith "Error in basis"

20
scripts/pseudo/put_pseudo_in_ezfio.py
View File

@ -311,11 +311,11 @@ if __name__ == "__main__":
# ~#~#~#~#~ # # ~#~#~#~#~ #
klocmax = max([len(i) for i in v_k]) klocmax = max([len(i) for i in v_k])
ezfio.pseudo_intergrals_klocmax = klocmax ezfio.pseudo_integrals_klocmax = klocmax
ezfio.pseudo_intergrals_v_k = zip(*v_k) ezfio.pseudo_integrals_v_k = zip(*v_k)
ezfio.pseudo_intergrals_n_k = zip(*n_k) ezfio.pseudo_integrals_n_k = zip(*n_k)
ezfio.pseudo_intergrals_dz_k = zip(*dz_k) ezfio.pseudo_integrals_dz_k = zip(*dz_k)
# ~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~ #
# N o n _ L o c a l # # N o n _ L o c a l #
@ -324,15 +324,15 @@ if __name__ == "__main__":
lmax = max([len(i) for i in v_kl]) lmax = max([len(i) for i in v_kl])
kmax = max([len(sublist) for list_ in v_kl for sublist in list_]) kmax = max([len(sublist) for list_ in v_kl for sublist in list_])
ezfio.pseudo_intergrals_lmaxpo = lmax ezfio.pseudo_integrals_lmaxpo = lmax
ezfio.pseudo_intergrals_kmax = kmax ezfio.pseudo_integrals_kmax = kmax
v_kl = make_it_square(v_kl, [lmax, kmax]) v_kl = make_it_square(v_kl, [lmax, kmax])
n_kl = make_it_square(n_kl, [lmax, kmax], int) n_kl = make_it_square(n_kl, [lmax, kmax], int)
dz_kl = make_it_square(dz_kl, [lmax, kmax]) dz_kl = make_it_square(dz_kl, [lmax, kmax])
ezfio.pseudo_intergrals_v_kl = zip(*v_kl) ezfio.pseudo_integrals_v_kl = zip(*v_kl)
ezfio.pseudo_intergrals_n_kl = zip(*n_kl) ezfio.pseudo_integrals_n_kl = zip(*n_kl)
ezfio.pseudo_intergrals_dz_kl = zip(*dz_kl) ezfio.pseudo_integrals_dz_kl = zip(*dz_kl)
ezfio.pseudo_intergrals_do_pseudo = True ezfio.pseudo_integrals_do_pseudo = True