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Updated run_integrals

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This commit is contained in:
Anthony Scemama 2020-01-17 10:51:11 +01:00
parent 581897a08e
commit f865181e9e
1 changed files with 8 additions and 17 deletions
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25
run_integrals.ml
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@ -8,16 +8,10 @@ let speclist = [
"File containing the atomic basis set") ; "File containing the atomic basis set") ;
( "-x" , Arg.String (fun x -> nuclei_file := Some x), ( "-x" , Arg.String (fun x -> nuclei_file := Some x),
"File containing the nuclear coordinates") ; "File containing the nuclear coordinates") ;
( "-o" , Arg.String (fun x -> out_file := Some x) ,
"Output file") ;
] ]
let run ~out = let run () =
let out_file = let basis_file =
match out with
| None -> raise (Invalid_argument "Output file should be specified with -o")
| Some x -> x
and basis_file =
match !basis_file with match !basis_file with
| None -> raise (Invalid_argument "Basis set file should be specified with -b") | None -> raise (Invalid_argument "Basis set file should be specified with -b")
| Some x -> x | Some x -> x
@ -27,9 +21,8 @@ let run ~out =
| Some x -> x | Some x -> x
in in
let f12 = F12factor.gaussian_geminal 1.0 in
let s = let s =
Simulation.of_filenames ~nuclei:nuclei_file ~f12 basis_file Simulation.of_filenames ~nuclei:nuclei_file basis_file
in in
print_endline @@ Nuclei.to_string @@ Simulation.nuclei s; print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;
@ -42,17 +35,15 @@ let run ~out =
let eN_ints = AOBasis.eN_ints ao_basis in let eN_ints = AOBasis.eN_ints ao_basis in
let kin_ints = AOBasis.kin_ints ao_basis in let kin_ints = AOBasis.kin_ints ao_basis in
let ee_ints = AOBasis.ee_ints ao_basis in let ee_ints = AOBasis.ee_ints ao_basis in
Overlap.to_file ~filename:(out_file^".overlap") overlap; Overlap.to_file ~filename:("Ov.dat") overlap;
NucInt.to_file ~filename:(out_file^".nuc") eN_ints; NucInt.to_file ~filename:("Nuc.dat") eN_ints;
KinInt.to_file ~filename:(out_file^".kin") kin_ints; KinInt.to_file ~filename:("Kin.dat") kin_ints;
ERI.to_file ~filename:(out_file^".eri") ee_ints; ERI.to_file ~filename:("ERI.dat") ee_ints;
let f12_ints = AOBasis.f12_ints ao_basis in
F12.to_file ~filename:(out_file^".f12") f12_ints;
() ()
let () = let () =
let usage_msg = "Available options:" in let usage_msg = "Available options:" in
Arg.parse speclist (fun _ -> ()) usage_msg; Arg.parse speclist (fun _ -> ()) usage_msg;
run ~out:!out_file run ()