mirror of
https://github.com/pfloos/quack
synced 2024-11-03 20:53:53 +01:00
83 lines
2.6 KiB
OCaml
83 lines
2.6 KiB
OCaml
let quack_dir =
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try Sys.getenv "QUACK_ROOT" 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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open Qcaml.Linear_algebra
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let () =
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let open Command_line in
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begin
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set_header_doc (Sys.argv.(0) ^ " - QuAcK command");
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set_description_doc "Computes the one- and two-electron integrals on the Gaussian atomic basis set.";
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set_specs
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[ { short='b' ; long="basis" ; opt=Mandatory;
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arg=With_arg "<string>";
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doc="Name of the file containing the basis set"; } ;
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{ short='x' ; long="xyz" ; opt=Mandatory;
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arg=With_arg "<string>";
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doc="Name of the file containing the nuclear coordinates in xyz format"; } ;
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{ short='u' ; long="range-separation" ; opt=Optional;
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arg=With_arg "<float>";
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doc="Range-separation parameter."; } ;
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]
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end;
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let basis_file = Util.of_some @@ Command_line.get "basis" in
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let nuclei_file = Util.of_some @@ Command_line.get "xyz" in
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let range_separation =
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match Command_line.get "range-separation" with
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| None -> None
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| Some mu -> Some (float_of_string mu)
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in
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let nuclei =
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Qcaml.Particles.Nuclei.of_xyz_file nuclei_file
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in
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let operators =
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match range_separation with
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| None -> []
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| Some mu -> [ Qcaml.Operators.Operator.of_range_separation mu ]
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in
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let ao_basis =
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Qcaml.Ao.Basis.of_nuclei_and_basis_filename ~kind:`Gaussian
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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 multipole = Qcaml.Ao.Basis.multipole ao_basis in
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let x_mat = multipole "x" in
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let y_mat = multipole "y" in
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let z_mat = multipole "z" in
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let ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in
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let lr_ints =
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match range_separation with
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| Some _mu -> Some (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
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| None -> None
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in
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Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Ov.dat") overlap;
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Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Nuc.dat") eN_ints;
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Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/Kin.dat") kin_ints;
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Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/x.dat") x_mat;
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Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/y.dat") y_mat;
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Matrix.to_file ~sym:true ~filename:(quack_dir ^ "/int/z.dat") z_mat;
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Four_idx_storage.to_file ~filename:(quack_dir ^ "/int/ERI.dat") ee_ints;
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match lr_ints with
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| Some integrals -> Four_idx_storage.to_file ~filename:"/int/ERI_lr.dat" integrals;
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| None -> ()
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