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Added multipole integrals in run_integrals
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@ -227,3 +227,18 @@ let of_basis basis =
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done;
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done;
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result
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result
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let to_file ~filename eni_array =
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let n = Mat.dim1 eni_array in
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let oc = open_out filename in
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for j=1 to n do
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for i=1 to j do
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let value = eni_array.{i,j} in
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if (value <> 0.) then
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Printf.fprintf oc " %5d %5d %20.15f\n" i j value;
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done;
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done;
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close_out oc
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@ -55,3 +55,8 @@ val matrix_r2 : t -> Mat.t
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val of_basis : Basis.t -> t
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val of_basis : Basis.t -> t
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val to_file : filename:string -> Mat.t -> unit
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(** Write a matrix to a file *)
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@ -48,10 +48,15 @@ let run () =
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let eN_ints = AOBasis.eN_ints ao_basis in
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let eN_ints = AOBasis.eN_ints ao_basis in
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let kin_ints = AOBasis.kin_ints ao_basis in
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let kin_ints = AOBasis.kin_ints ao_basis in
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let ee_ints = AOBasis.ee_ints ao_basis in
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let ee_ints = AOBasis.ee_ints ao_basis in
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let multipole = AOBasis.multipole ao_basis in
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Overlap.to_file ~filename:("Ov.dat") overlap;
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Overlap.to_file ~filename:("Ov.dat") overlap;
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NucInt.to_file ~filename:("Nuc.dat") eN_ints;
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NucInt.to_file ~filename:("Nuc.dat") eN_ints;
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KinInt.to_file ~filename:("Kin.dat") kin_ints;
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KinInt.to_file ~filename:("Kin.dat") kin_ints;
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ERI.to_file ~filename:("ERI.dat") ee_ints;
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ERI.to_file ~filename:("ERI.dat") ee_ints;
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Multipole.to_file ~filename:("x.dat") (Multipole.matrix_x multipole);
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Multipole.to_file ~filename:("y.dat") (Multipole.matrix_y multipole);
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Multipole.to_file ~filename:("z.dat") (Multipole.matrix_z multipole);
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match range_separation with
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match range_separation with
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| Some _mu ->
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| Some _mu ->
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ERI_lr.to_file ~filename:("ERI_lr.dat") (AOBasis.ee_lr_ints ao_basis)
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ERI_lr.to_file ~filename:("ERI_lr.dat") (AOBasis.ee_lr_ints ao_basis)
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