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https://github.com/pfloos/quack
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Add multipole integrals in qcaml-tools
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@ -1,3 +1,7 @@
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let quack_dir =
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try Sys.getenv "QUACK_DIR" with
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Not_found -> "."
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module Command_line = Qcaml.Common.Command_line
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module Util = Qcaml.Common.Util
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@ -44,17 +48,26 @@ let () =
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~operators ~cartesian:true ~nuclei basis_file
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in
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let overlap = Qcaml.Ao.Basis.overlap ao_basis in
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let eN_ints = Qcaml.Ao.Basis.eN_ints ao_basis in
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let kin_ints = Qcaml.Ao.Basis.kin_ints ao_basis in
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let ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in
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Qcaml.Gaussian_integrals.Overlap.to_file ~filename:("Ov.dat") overlap;
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Qcaml.Gaussian_integrals.Electron_nucleus.to_file ~filename:("Nuc.dat") eN_ints;
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Qcaml.Gaussian_integrals.Kinetic.to_file ~filename:("Kin.dat") kin_ints;
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Qcaml.Gaussian_integrals.Eri.to_file ~filename:("ERI.dat") ee_ints;
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let overlap = Qcaml.Ao.Basis.overlap ao_basis in
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let eN_ints = Qcaml.Ao.Basis.eN_ints ao_basis in
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let kin_ints = Qcaml.Ao.Basis.kin_ints ao_basis in
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let ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in
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let multipole = Qcaml.Ao.Basis.multipole ao_basis in
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let x_mat = Qcaml.Gaussian_integrals.Multipole.matrix_x multipole in
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let y_mat = Qcaml.Gaussian_integrals.Multipole.matrix_y multipole in
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let z_mat = Qcaml.Gaussian_integrals.Multipole.matrix_z multipole in
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Qcaml.Gaussian_integrals.Overlap.to_file ~filename:(quack_dir ^ "/int/Ov.dat") overlap;
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Qcaml.Gaussian_integrals.Electron_nucleus.to_file ~filename:(quack_dir ^ "/int/Nuc.dat") eN_ints;
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Qcaml.Gaussian_integrals.Kinetic.to_file ~filename:(quack_dir ^ "/int/Kin.dat") kin_ints;
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Qcaml.Gaussian_integrals.Eri.to_file ~filename:(quack_dir ^ "/int/ERI.dat") ee_ints;
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Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_dir ^ "/int/x.dat") x_mat;
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Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_dir ^ "/int/y.dat") y_mat;
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Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_dir ^ "/int/z.dat") z_mat;
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match range_separation with
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| Some _mu ->
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Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:("ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
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Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:(quack_dir ^ "/int/ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
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| None -> ()
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