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https://github.com/QuantumPackage/qp2.git
synced 2024-12-26 21:33:30 +01:00
49 lines
1.4 KiB
OCaml
49 lines
1.4 KiB
OCaml
open Core
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open Qptypes
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let test_prim () =
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let p =
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{ GaussianPrimitive.sym = Symmetry.P ;
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GaussianPrimitive.expo = AO_expo.of_float 0.15} in
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GaussianPrimitive.to_string p
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|> print_string
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let test_gto_1 () =
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let in_channel = open_in "/home/scemama/quantum_package/data/basis/cc-pvdz" in
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ignore (input_line in_channel);
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let gto = Gto.read_one in_channel in
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print_endline (Gto.to_string gto);
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In_channel.seek in_channel 0L;
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ignore (input_line in_channel);
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let gto2 = Gto.read_one in_channel in
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print_endline (Gto.to_string gto2);
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let gto3 = Gto.read_one in_channel in
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print_endline (Gto.to_string gto3);
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if (gto2 = gto) then
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print_endline "gto2 = gto";
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if (gto3 = gto) then
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print_endline "gto3 = gto";
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if (gto3 = gto3) then
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print_endline "gto3 = gto3";
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let test_gto_2 () =
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let in_channel = open_in "/home/scemama/quantum_package/data/basis/cc-pvdz" in
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ignore (input_line in_channel);
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let basis = Basis.read in_channel (Nucl_number.of_int 1) in
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List.iter basis ~f:(fun (x,n)-> Printf.printf "%d:%s\n" (Nucl_number.to_int n) (Gto.to_string x))
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let test_gto () =
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let in_channel = open_in "/home/scemama/quantum_package/data/basis/cc-pvdz" in
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let basis = Basis.read_element in_channel (Nucl_number.of_int 1) Element.C in
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List.iter basis ~f:(fun (x,n)-> Printf.printf "%d:%s\n" (Nucl_number.to_int n) (Gto.to_string x))
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let test_module () =
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test_gto_1()
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test_module ()
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