diff --git a/GoDuck b/GoDuck index e4226a1..4ede20b 100755 Binary files a/GoDuck and b/GoDuck differ diff --git a/qcaml-tools/GoDuck.ml b/qcaml-tools/GoDuck.ml index 8b6f4c3..a13e72e 100644 --- a/qcaml-tools/GoDuck.ml +++ b/qcaml-tools/GoDuck.ml @@ -12,6 +12,7 @@ let quack_molecule_filename = quack_input ^ "molecule" module Command_line = Qcaml.Common.Command_line module Util = Qcaml.Common.Util +open Qcaml.Linear_algebra let () = let open Command_line in @@ -146,7 +147,7 @@ directory."; in print_molecule nuclei electrons; - let operators = + let operators = match range_separation with | None -> [] | Some mu -> [ Qcaml.Operators.Operator.of_range_separation mu ] @@ -160,26 +161,31 @@ directory."; let overlap = Qcaml.Ao.Basis.overlap ao_basis in let eN_ints = Qcaml.Ao.Basis.eN_ints ao_basis in let kin_ints = Qcaml.Ao.Basis.kin_ints ao_basis in - let ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in let multipole = Qcaml.Ao.Basis.multipole ao_basis in - let x_mat = Qcaml.Gaussian_integrals.Multipole.matrix_x multipole in - let y_mat = Qcaml.Gaussian_integrals.Multipole.matrix_y multipole in - let z_mat = Qcaml.Gaussian_integrals.Multipole.matrix_z multipole in + let x_mat = multipole "x" in + let y_mat = multipole "y" in + let z_mat = multipole "z" in - Qcaml.Gaussian_integrals.Overlap.to_file ~filename:(quack_int ^ "Ov.dat") overlap; - Qcaml.Gaussian_integrals.Electron_nucleus.to_file ~filename:(quack_int ^ "Nuc.dat") eN_ints; - Qcaml.Gaussian_integrals.Kinetic.to_file ~filename:(quack_int ^ "Kin.dat") kin_ints; - Qcaml.Gaussian_integrals.Eri.to_file ~filename:(quack_int ^ "ERI.dat") ee_ints; - Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_int ^ "x.dat") x_mat; - Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_int ^ "y.dat") y_mat; - Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_int ^ "z.dat") z_mat; + let ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in + let lr_ints = + match range_separation with + | Some _mu -> Some (Qcaml.Ao.Basis.ee_lr_ints ao_basis) + | None -> None + in - match range_separation with - | Some _mu -> - Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:(quack_int ^ "ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis) + Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Ov.dat") overlap; + Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Nuc.dat") eN_ints; + Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Kin.dat") kin_ints; + Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/x.dat") x_mat; + Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/y.dat") y_mat; + Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/z.dat") z_mat; + + Four_idx_storage.to_file ~filename:(quack_dir ^ "/int/ERI.dat") ee_ints; + + match lr_ints with + | Some integrals -> Four_idx_storage.to_file ~filename:"/int/ERI_lr.dat" integrals; | None -> () ; - Unix.execv (quack_dir ^ "/bin/QuAcK") [| "QuAcK" |] diff --git a/qcaml-tools/quack_integrals.ml b/qcaml-tools/quack_integrals.ml index 71a39fa..2304cab 100644 --- a/qcaml-tools/quack_integrals.ml +++ b/qcaml-tools/quack_integrals.ml @@ -4,6 +4,7 @@ let quack_dir = module Command_line = Qcaml.Common.Command_line module Util = Qcaml.Common.Util +open Qcaml.Linear_algebra let () = let open Command_line in @@ -51,23 +52,30 @@ let () = let overlap = Qcaml.Ao.Basis.overlap ao_basis in let eN_ints = Qcaml.Ao.Basis.eN_ints ao_basis in let kin_ints = Qcaml.Ao.Basis.kin_ints ao_basis in - let ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in let multipole = Qcaml.Ao.Basis.multipole ao_basis in - let x_mat = Qcaml.Gaussian_integrals.Multipole.matrix_x multipole in - let y_mat = Qcaml.Gaussian_integrals.Multipole.matrix_y multipole in - let z_mat = Qcaml.Gaussian_integrals.Multipole.matrix_z multipole in + let x_mat = multipole "x" in + let y_mat = multipole "y" in + let z_mat = multipole "z" in - Qcaml.Gaussian_integrals.Overlap.to_file ~filename:(quack_dir ^ "/int/Ov.dat") overlap; - Qcaml.Gaussian_integrals.Electron_nucleus.to_file ~filename:(quack_dir ^ "/int/Nuc.dat") eN_ints; - Qcaml.Gaussian_integrals.Kinetic.to_file ~filename:(quack_dir ^ "/int/Kin.dat") kin_ints; - Qcaml.Gaussian_integrals.Eri.to_file ~filename:(quack_dir ^ "/int/ERI.dat") ee_ints; - Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_dir ^ "/int/x.dat") x_mat; - Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_dir ^ "/int/y.dat") y_mat; - Qcaml.Gaussian_integrals.Multipole.to_file ~filename:(quack_dir ^ "/int/z.dat") z_mat; + let ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in + let lr_ints = + match range_separation with + | Some _mu -> Some (Qcaml.Ao.Basis.ee_lr_ints ao_basis) + | None -> None + in - match range_separation with - | Some _mu -> - Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:(quack_dir ^ "/int/ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis) + + Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Ov.dat") overlap; + Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Nuc.dat") eN_ints; + Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Kin.dat") kin_ints; + Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/x.dat") x_mat; + Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/y.dat") y_mat; + Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/z.dat") z_mat; + + Four_idx_storage.to_file ~filename:(quack_dir ^ "/int/ERI.dat") ee_ints; + + match lr_ints with + | Some integrals -> Four_idx_storage.to_file ~filename:"/int/ERI_lr.dat" integrals; | None -> ()