mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-12-22 20:33:36 +01:00
94 lines
3.2 KiB
OCaml
94 lines
3.2 KiB
OCaml
(* [[file:~/QCaml/examples/ex_integrals.org::*Header][Header:1]] *)
|
|
module Command_line = Qcaml.Common.Command_line
|
|
module Util = Qcaml.Common.Util
|
|
open Qcaml.Linear_algebra
|
|
|
|
let () =
|
|
(* Header:1 ends here *)
|
|
|
|
(* [[file:~/QCaml/examples/ex_integrals.org::*Definition][Definition:1]] *)
|
|
let open Command_line in
|
|
begin
|
|
set_header_doc (Sys.argv.(0) ^ " - QuAcK command");
|
|
set_description_doc "Computes the one- and two-electron integrals on the Gaussian atomic basis set.";
|
|
set_specs
|
|
[ { short='b' ; long="basis" ; opt=Mandatory;
|
|
arg=With_arg "<string>";
|
|
doc="Name of the file containing the basis set"; } ;
|
|
|
|
{ short='x' ; long="xyz" ; opt=Mandatory;
|
|
arg=With_arg "<string>";
|
|
doc="Name of the file containing the nuclear coordinates in xyz format"; } ;
|
|
|
|
{ short='u' ; long="range-separation" ; opt=Optional;
|
|
arg=With_arg "<float>";
|
|
doc="Range-separation parameter."; } ;
|
|
]
|
|
end;
|
|
(* Definition:1 ends here *)
|
|
|
|
(* [[file:~/QCaml/examples/ex_integrals.org::*Interpretation][Interpretation:1]] *)
|
|
let basis_file = Util.of_some @@ Command_line.get "basis" in
|
|
let nuclei_file = Util.of_some @@ Command_line.get "xyz" in
|
|
|
|
let range_separation =
|
|
match Command_line.get "range-separation" with
|
|
| None -> None
|
|
| Some mu -> Some (float_of_string mu)
|
|
in
|
|
|
|
let operators =
|
|
match range_separation with
|
|
| None -> []
|
|
| Some mu -> [ Qcaml.Operators.Operator.of_range_separation mu ]
|
|
in
|
|
(* Interpretation:1 ends here *)
|
|
|
|
(* [[file:~/QCaml/examples/ex_integrals.org::*Computation][Computation:1]] *)
|
|
let nuclei =
|
|
Qcaml.Particles.Nuclei.of_xyz_file nuclei_file
|
|
in
|
|
(* Computation:1 ends here *)
|
|
|
|
(* [[file:~/QCaml/examples/ex_integrals.org::*Computation][Computation:2]] *)
|
|
let ao_basis =
|
|
Qcaml.Ao.Basis.of_nuclei_and_basis_filename ~kind:`Gaussian
|
|
~operators ~cartesian:true ~nuclei basis_file
|
|
in
|
|
(* Computation:2 ends here *)
|
|
|
|
(* [[file:~/QCaml/examples/ex_integrals.org::*Computation][Computation:3]] *)
|
|
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 multipole = Qcaml.Ao.Basis.multipole ao_basis in
|
|
let x_mat = multipole "x" in
|
|
let y_mat = multipole "y" in
|
|
let z_mat = multipole "z" in
|
|
(* Computation:3 ends here *)
|
|
|
|
(* [[file:~/QCaml/examples/ex_integrals.org::*Computation][Computation:4]] *)
|
|
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
|
|
(* Computation:4 ends here *)
|
|
|
|
(* [[file:~/QCaml/examples/ex_integrals.org::*Output][Output:1]] *)
|
|
Matrix.to_file ~filename:"overlap.dat" ~sym:true overlap;
|
|
Matrix.to_file ~filename:"eN.dat" ~sym:true eN_ints;
|
|
Matrix.to_file ~filename:"kinetic.dat" ~sym:true kin_ints;
|
|
Matrix.to_file ~filename:"x.dat" ~sym:true x_mat;
|
|
Matrix.to_file ~filename:"y.dat" ~sym:true y_mat;
|
|
Matrix.to_file ~filename:"z.dat" ~sym:true z_mat;
|
|
(* Output:1 ends here *)
|
|
|
|
(* [[file:~/QCaml/examples/ex_integrals.org::*Output][Output:2]] *)
|
|
Four_idx_storage.to_file ~filename:"eri.dat" ee_ints;
|
|
match lr_ints with
|
|
| Some integrals -> Four_idx_storage.to_file ~filename:"eri_lr.dat" integrals;
|
|
| None -> ()
|
|
(* Output:2 ends here *)
|