diff --git a/qcaml-tools/quack_integrals.ml b/qcaml-tools/quack_integrals.ml index 37bcf9f..14a6827 100644 --- a/qcaml-tools/quack_integrals.ml +++ b/qcaml-tools/quack_integrals.ml @@ -1,3 +1,7 @@ +let quack_dir = + try Sys.getenv "QUACK_DIR" with + Not_found -> "." + module Command_line = Qcaml.Common.Command_line module Util = Qcaml.Common.Util @@ -44,17 +48,26 @@ let () = ~operators ~cartesian:true ~nuclei basis_file in - 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 - Qcaml.Gaussian_integrals.Overlap.to_file ~filename:("Ov.dat") overlap; - Qcaml.Gaussian_integrals.Electron_nucleus.to_file ~filename:("Nuc.dat") eN_ints; - Qcaml.Gaussian_integrals.Kinetic.to_file ~filename:("Kin.dat") kin_ints; - Qcaml.Gaussian_integrals.Eri.to_file ~filename:("ERI.dat") ee_ints; + 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 + + 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; + match range_separation with | Some _mu -> - Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:("ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis) + Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:(quack_dir ^ "/int/ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis) | None -> ()