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https://github.com/LCPQ/quantum_package
synced 2024-08-24 21:41:46 +02:00
InteRgrals corrected
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@ -13,8 +13,8 @@ let spec =
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~doc:"int Total charge of the molecule. Default is 0."
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~doc:"int Total charge of the molecule. Default is 0."
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+> flag "m" (optional_with_default 1 int)
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+> flag "m" (optional_with_default 1 int)
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~doc:"int Spin multiplicity (2S+1) of the molecule. Default is 1."
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~doc:"int Spin multiplicity (2S+1) of the molecule. Default is 1."
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+> flag "p" (optional_with_default 0 int)
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+> flag "p" no_arg
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~doc:"Using pseudo. Default is not (aka 0)"
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~doc:"Using pseudo."
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+> anon ("xyz_file" %: string)
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+> anon ("xyz_file" %: string)
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;;
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;;
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@ -62,7 +62,7 @@ let run ?o b c m p xyz_file =
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| None -> (* Principal basis *)
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| None -> (* Principal basis *)
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let basis = elem_and_basis_name in
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let basis = elem_and_basis_name in
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let command =
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let command =
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if (p = 0) then
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if (p) then
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
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^ "\" \"" ^ basis ^"\""
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^ "\" \"" ^ basis ^"\""
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else
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else
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@ -254,7 +254,11 @@ let run ?o b c m p xyz_file =
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(* Doesn't work... *)
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(* Doesn't work... *)
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(* if p = 1 then Qpackage.root ^ "scripts/pseudo/put_pseudo_in_ezfio.py" ezfio_file.to_string; *)
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if (p) then
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begin
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Qpackage.root ^ "/scripts/pseudo/put_pseudo_in_ezfio.py " ^ ezfio_file
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|> Sys.command_exn
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end;
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match Input.Ao_basis.read () with
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match Input.Ao_basis.read () with
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| None -> failwith "Error in basis"
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| None -> failwith "Error in basis"
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@ -311,11 +311,11 @@ if __name__ == "__main__":
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# ~#~#~#~#~ #
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# ~#~#~#~#~ #
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klocmax = max([len(i) for i in v_k])
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klocmax = max([len(i) for i in v_k])
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ezfio.pseudo_intergrals_klocmax = klocmax
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ezfio.pseudo_integrals_klocmax = klocmax
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ezfio.pseudo_intergrals_v_k = zip(*v_k)
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ezfio.pseudo_integrals_v_k = zip(*v_k)
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ezfio.pseudo_intergrals_n_k = zip(*n_k)
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ezfio.pseudo_integrals_n_k = zip(*n_k)
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ezfio.pseudo_intergrals_dz_k = zip(*dz_k)
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ezfio.pseudo_integrals_dz_k = zip(*dz_k)
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# ~#~#~#~#~#~#~#~#~ #
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# ~#~#~#~#~#~#~#~#~ #
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# N o n _ L o c a l #
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# N o n _ L o c a l #
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@ -324,15 +324,15 @@ if __name__ == "__main__":
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lmax = max([len(i) for i in v_kl])
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lmax = max([len(i) for i in v_kl])
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kmax = max([len(sublist) for list_ in v_kl for sublist in list_])
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kmax = max([len(sublist) for list_ in v_kl for sublist in list_])
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ezfio.pseudo_intergrals_lmaxpo = lmax
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ezfio.pseudo_integrals_lmaxpo = lmax
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ezfio.pseudo_intergrals_kmax = kmax
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ezfio.pseudo_integrals_kmax = kmax
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v_kl = make_it_square(v_kl, [lmax, kmax])
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v_kl = make_it_square(v_kl, [lmax, kmax])
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n_kl = make_it_square(n_kl, [lmax, kmax], int)
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n_kl = make_it_square(n_kl, [lmax, kmax], int)
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dz_kl = make_it_square(dz_kl, [lmax, kmax])
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dz_kl = make_it_square(dz_kl, [lmax, kmax])
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ezfio.pseudo_intergrals_v_kl = zip(*v_kl)
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ezfio.pseudo_integrals_v_kl = zip(*v_kl)
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ezfio.pseudo_intergrals_n_kl = zip(*n_kl)
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ezfio.pseudo_integrals_n_kl = zip(*n_kl)
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ezfio.pseudo_intergrals_dz_kl = zip(*dz_kl)
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ezfio.pseudo_integrals_dz_kl = zip(*dz_kl)
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ezfio.pseudo_intergrals_do_pseudo = True
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ezfio.pseudo_integrals_do_pseudo = True
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