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https://gitlab.com/scemama/QCaml.git
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to_bigarray_inplace
This commit is contained in:
parent
2881d69bb6
commit
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@ -9,7 +9,7 @@ let test_read () =
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let oxygen = Element.of_string "O" in
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let basis = General_basis.read (wd ^ Filename.dir_sep ^ "cc-pvdz") in
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let contractions = List.assoc oxygen basis in
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let n_prim = [| ('S',9) ; ('S',9) ; ('S',1) ; ('P',4) ; ('P',1) ; ('D',1) |] in
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let n_prim = [| ('S',8) ; ('S',8) ; ('S',1) ; ('P',3) ; ('P',1) ; ('D',1) |] in
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check int "number of contractions" (Array.length n_prim) (Array.length contractions);
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Array.iteri (fun i (l,n) ->
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let l', primitives = contractions.(i) in
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@ -24,9 +24,9 @@ let test_read_many () =
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["cc-pvdz"; "cc-pvdz-f12-ri"]) in
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let contractions = List.assoc helium basis in
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let contractions_f12 = List.assoc helium basis_f12 in
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let n_prim = [| ('S',4) ; ('S',1) ; ('P',1) |] in
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let n_prim = [| ('S',3) ; ('S',1) ; ('P',1) |] in
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let n_prim_f12 =
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[| ('S',4) ; ('S',1) ; ('P',1) ; ('S',1) ; ('S',1) ; ('S',1) ; ('P',1) ; ('P',1) |]
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[| ('S',3) ; ('S',1) ; ('P',1) ; ('S',1) ; ('S',1) ; ('S',1) ; ('P',1) ; ('P',1) |]
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in
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check int "number of contractions" (Array.length n_prim) (Array.length contractions);
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check int "number of f12 contractions" (Array.length n_prim_f12) (Array.length contractions_f12);
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@ -50,7 +50,7 @@ let sym_index i j =
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let unsafe_get_four_index ~r1 ~r2 t =
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let get a =
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Matrix.to_bigarray a
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Matrix.to_bigarray_inplace a
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|> Bigarray.Array2.unsafe_get
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in
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let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in
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@ -99,7 +99,7 @@ let unsafe_set_four_index ~r1 ~r2 ~value t =
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let unsafe_set a =
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Matrix.to_bigarray a
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Matrix.to_bigarray_inplace a
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|> Bigarray.Array2.unsafe_set
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in
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@ -272,11 +272,11 @@ let get_chem_all_ij d ~k ~l =
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let result =
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Matrix.col d.three_index k
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|> Vector.to_bigarray
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|> Vector.to_bigarray_inplace
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|> Bigarray.genarray_of_array1
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in
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Bigarray.reshape_2 result d.size d.size
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|> Matrix.of_bigarray
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|> Matrix.of_bigarray_inplace
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else
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@ -285,11 +285,11 @@ let get_chem_all_ij d ~k ~l =
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let kl = sym_index k l in
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let result =
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Matrix.col a kl
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|> Vector.to_bigarray
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|> Vector.to_bigarray_inplace
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|> Bigarray.genarray_of_array1
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in
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Bigarray.reshape_2 result d.size d.size
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|> Matrix.of_bigarray
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|> Matrix.of_bigarray_inplace
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| Sparse _ ->
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Matrix.init_cols d.size d.size (fun i j -> get_chem d i j k l)
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@ -384,7 +384,7 @@ let four_index_transform_dense_sparse ds coef source =
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let ao_num_2 = ao_num * ao_num in
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let ao_mo_num = ao_num * mo_num in
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let range_ao = Util.array_range 1 ao_num in
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let coefx = Matrix.to_bigarray coef in
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let coefx = Matrix.to_bigarray_inplace coef in
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Printf.eprintf "4-idx transformation \n%!";
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@ -430,7 +430,7 @@ let four_index_transform_dense_sparse ds coef source =
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) range_ao;
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let u =
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let b =
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Matrix.to_bigarray u
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Matrix.to_bigarray_inplace u
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|> Bigarray.genarray_of_array2
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in
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Bigarray.reshape b [| mo_num ; mo_num ; mo_num |]
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5486
test/cc-pvqz
Normal file
5486
test/cc-pvqz
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Load Diff
4273
test/cc-pvtz
Normal file
4273
test/cc-pvtz
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Load Diff
@ -14,3 +14,4 @@
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(name runtest)
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(deps run_tests.exe)
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(action (run %{deps} -q --color=always)))
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5
test/lih.xyz
Normal file
5
test/lih.xyz
Normal file
@ -0,0 +1,5 @@
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2
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LiH
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Li 0.000000 0.000000 0.000000
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H 0.000000 0.000000 1.639920
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5964
test/lih_eri.ref
Normal file
5964
test/lih_eri.ref
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Load Diff
5964
test/lih_eri_lr.ref
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5964
test/lih_eri_lr.ref
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File diff suppressed because it is too large
Load Diff
69
test/lih_kin.ref
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69
test/lih_kin.ref
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@ -0,0 +1,69 @@
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1 1 3.611833164750e+00
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1 2 -7.043972403440e-01
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2 2 1.714942506008e-01
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1 3 1.334243764489e-02
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2 3 2.523613418040e-02
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3 3 4.207500000000e-02
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4 4 8.984286842706e-02
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5 5 8.984286842706e-02
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6 6 8.984286842706e-02
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4 7 3.465216246844e-02
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7 7 6.007500000000e-02
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5 8 3.465216246844e-02
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8 8 6.007500000000e-02
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6 9 3.465216246844e-02
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9 9 6.007500000000e-02
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1 10 -7.615906158701e-02
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2 10 5.555021308733e-02
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3 10 3.749351798583e-02
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10 10 2.684500000000e-01
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11 11 4.336500000000e-01
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12 12 4.336500000000e-01
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1 13 -7.615906158701e-02
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2 13 5.555021308733e-02
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3 13 3.749351798583e-02
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10 13 -2.065000000000e-02
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13 13 2.684500000000e-01
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14 14 4.336500000000e-01
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1 15 -7.615906158701e-02
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2 15 5.555021308733e-02
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3 15 3.749351798583e-02
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10 15 -2.065000000000e-02
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13 15 -2.065000000000e-02
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15 15 2.684500000000e-01
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1 16 -1.642492953508e-02
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2 16 1.617265204482e-02
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3 16 8.786521484803e-03
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6 16 3.703320786321e-02
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9 16 1.186053439203e-02
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10 16 -2.459048298758e-02
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13 16 -2.459048298758e-02
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15 16 1.143468816632e-01
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16 16 3.347671997727e-01
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1 17 1.504210795985e-02
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2 17 2.915477195499e-02
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3 17 3.231574311466e-02
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6 17 7.703233575788e-02
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9 17 3.915758653648e-02
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10 17 -2.973530349695e-03
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13 17 -2.973530349695e-03
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15 17 1.311020407537e-01
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16 17 1.182520739417e-01
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17 17 1.830000000000e-01
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4 18 1.982822516835e-02
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7 18 6.226173253833e-03
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12 18 1.482007009374e-01
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18 18 1.817500000000e+00
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5 19 1.982822516835e-02
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8 19 6.226173253833e-03
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14 19 1.482007009374e-01
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19 19 1.817500000000e+00
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1 20 4.721148005029e-02
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2 20 -2.863428424260e-02
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3 20 -4.264822214538e-03
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6 20 -4.834234856015e-02
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9 20 2.222472845464e-03
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10 20 2.574462749493e-02
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13 20 2.574462749493e-02
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15 20 -4.716114478488e-02
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20 20 1.817500000000e+00
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87
test/lih_nuc.ref
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87
test/lih_nuc.ref
Normal file
@ -0,0 +1,87 @@
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1 1 -8.381828186445269
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1 2 1.179001296158989
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2 2 -0.549381198537747
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1 3 -0.691991161919778
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2 3 -0.455903587224674
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3 3 -1.027906943724010
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4 4 -0.465989084986239
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5 5 -0.465989084986239
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1 6 -0.009311304353181
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2 6 -0.037430525449801
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3 6 -0.059079445909559
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6 6 -0.500424104643515
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4 7 -0.359176298697607
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7 7 -0.645815634254628
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5 8 -0.359176298697607
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8 8 -0.645815634254628
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1 9 -0.002980968207840
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2 9 -0.029486033852596
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3 9 -0.061347174703540
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6 9 -0.386436952594028
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9 9 -0.678822272157784
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1 10 -0.147278589160974
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2 10 -0.441648276259208
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3 10 -0.713237808727169
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6 10 -0.022721765213106
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9 10 -0.019544779518061
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10 10 -1.125890026980850
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11 11 -1.125890026980850
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4 12 -0.039355251786751
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7 12 -0.033852551148014
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12 12 -1.172194150656758
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1 13 -0.147278589160974
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2 13 -0.441648276259208
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3 13 -0.713237808727169
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6 13 -0.022721765213106
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9 13 -0.019544779518061
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10 13 -0.375296675660283
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13 13 -1.125890026980850
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5 14 -0.039355251786751
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8 14 -0.033852551148014
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14 14 -1.172194150656758
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1 15 -0.151198126172260
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2 15 -0.482700544116671
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3 15 -0.774599673502485
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6 15 -0.114136808458971
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9 15 -0.094187507956906
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10 15 -0.390731383552253
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13 15 -0.390731383552253
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15 15 -1.290917179075705
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1 16 -0.070723878218244
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2 16 -0.169030847542230
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3 16 -0.249803229886425
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6 16 -0.296525237835227
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9 16 -0.201280582486981
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10 16 -0.058887783283701
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13 16 -0.058887783283701
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15 16 -0.606125224490307
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16 16 -0.810069851165359
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1 17 -0.650096934511009
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2 17 -0.396410154179119
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3 17 -0.785967649140876
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6 17 -0.569284102460052
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9 17 -0.497476954555701
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10 17 -0.431045748470551
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13 17 -0.431045748470551
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15 17 -1.044365316472985
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16 17 -0.771046294920814
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17 17 -1.496005797103620
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4 18 -0.139242826009133
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7 18 -0.092708609257056
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12 18 -0.467812962335489
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18 18 -1.840472494075094
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5 19 -0.139242826009133
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8 19 -0.092708609257056
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14 19 -0.467812962335489
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19 19 -1.840472494075094
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1 20 0.138618867744086
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2 20 0.115004494251478
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3 20 0.126444897306323
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6 20 0.189479103637283
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9 20 -0.005399573459954
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10 20 0.055409942558440
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13 20 0.055409942558440
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15 20 0.183195153579426
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16 20 0.115478769718145
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17 20 0.184168640350032
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20 20 -1.944456654208564
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69
test/lih_overlap.ref
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69
test/lih_overlap.ref
Normal file
@ -0,0 +1,69 @@
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1 1 1.001041982979e+00
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1 2 -8.270896233604e-02
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2 2 2.844647710602e-01
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1 3 1.656106292542e-01
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2 3 4.322930475687e-01
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3 3 1.000000000000e+00
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4 4 3.594196016605e-01
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5 5 3.594196016605e-01
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6 6 3.594196016605e-01
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4 7 3.756686814419e-01
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7 7 1.000000000000e+00
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5 8 3.756686814419e-01
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8 8 1.000000000000e+00
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6 9 3.756686814419e-01
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9 9 1.000000000000e+00
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1 10 6.111087257716e-02
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2 10 3.738979197853e-01
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3 10 6.435570260814e-01
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10 10 1.000000000000e+00
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11 11 1.000000000000e+00
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12 12 1.000000000000e+00
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1 13 6.111087257716e-02
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2 13 3.738979197853e-01
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3 13 6.435570260814e-01
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10 13 3.333333333333e-01
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13 13 1.000000000000e+00
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14 14 1.000000000000e+00
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1 15 6.111087257716e-02
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2 15 3.738979197853e-01
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3 15 6.435570260814e-01
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10 15 3.333333333333e-01
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13 15 3.333333333333e-01
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15 15 1.000000000000e+00
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1 16 2.122870259016e-02
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2 16 8.933604469184e-02
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3 16 1.330876041146e-01
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6 16 1.517284987815e-01
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9 16 1.136230292020e-01
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10 16 3.661059004591e-02
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13 16 3.661059004591e-02
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15 16 3.113618431571e-01
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16 16 3.453140483256e-01
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1 17 1.518845348249e-01
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2 17 3.029195011034e-01
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3 17 5.530798525107e-01
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6 17 3.784156759728e-01
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9 17 4.226976097304e-01
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10 17 3.223839042442e-01
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13 17 3.223839042442e-01
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15 17 6.971907703330e-01
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16 17 4.024473615409e-01
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17 17 1.000000000000e+00
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4 18 8.243364452249e-02
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7 18 5.878583263933e-02
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12 18 2.818737540320e-01
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18 18 1.000000000000e+00
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5 19 8.243364452249e-02
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8 19 5.878583263933e-02
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14 19 2.818737540320e-01
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19 19 1.000000000000e+00
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1 20 -4.507855171808e-02
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2 20 -4.679063013530e-02
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3 20 -3.523797537160e-02
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6 20 -6.404549505991e-02
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9 20 3.252087980480e-02
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10 20 -2.773517482041e-02
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13 20 -2.773517482041e-02
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15 20 -3.315348957381e-02
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20 20 1.000000000000e+00
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27144
test/water_eri.ref
Normal file
27144
test/water_eri.ref
Normal file
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Load Diff
26933
test/water_eri_lr.ref
Normal file
26933
test/water_eri_lr.ref
Normal file
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Load Diff
152
test/water_kin.ref
Normal file
152
test/water_kin.ref
Normal file
@ -0,0 +1,152 @@
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1 1 2.921577233608e+01
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1 2 -8.119801866963e+00
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2 2 2.682631425310e+00
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1 3 1.678795169747e-01
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2 3 2.397955546354e-01
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3 3 4.534500000000e-01
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4 4 2.037148464379e+00
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5 5 2.037148464379e+00
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6 6 2.037148464379e+00
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4 7 3.830827872764e-01
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7 7 6.882500000000e-01
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5 8 3.830827872764e-01
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8 8 6.882500000000e-01
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6 9 3.830827872764e-01
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9 9 6.882500000000e-01
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1 10 -7.454414939129e-01
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2 10 5.142431587554e-01
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3 10 3.983585189562e-01
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10 10 2.567500000000e+00
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11 11 4.147500000000e+00
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12 12 4.147500000000e+00
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1 13 -7.454414939129e-01
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2 13 5.142431587554e-01
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3 13 3.983585189562e-01
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10 13 -1.975000000000e-01
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13 13 2.567500000000e+00
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14 14 4.147500000000e+00
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1 15 -7.454414939129e-01
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2 15 5.142431587554e-01
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3 15 3.983585189562e-01
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10 15 -1.975000000000e-01
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13 15 -1.975000000000e-01
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15 15 2.567500000000e+00
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1 16 -1.625245710154e-03
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2 16 1.883414871004e-02
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3 16 9.609863471787e-02
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4 16 -7.043955417211e-02
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6 16 -5.452046836450e-02
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7 16 -1.987883398142e-01
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9 16 -1.538628902391e-01
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10 16 1.176562813393e-01
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12 16 1.777802503510e-01
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13 16 -1.495482754154e-02
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15 16 6.449004371052e-02
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16 16 3.347671997727e-01
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||||
1 17 1.846585301041e-02
|
||||
2 17 4.084053838595e-02
|
||||
3 17 1.369515771765e-01
|
||||
4 17 -2.715030181110e-02
|
||||
6 17 -2.101443128618e-02
|
||||
7 17 -1.164399853683e-01
|
||||
9 17 -9.012496761581e-02
|
||||
10 17 8.455611116740e-02
|
||||
12 17 1.403241892240e-02
|
||||
13 17 7.408894943315e-02
|
||||
15 17 8.035963311395e-02
|
||||
16 17 1.182520739417e-01
|
||||
17 17 1.830000000000e-01
|
||||
1 18 3.951372266567e-02
|
||||
2 18 1.695591769735e-01
|
||||
3 18 2.382528843220e-01
|
||||
4 18 -3.239997736207e-01
|
||||
6 18 -3.449160943226e-01
|
||||
7 18 -7.502046695243e-02
|
||||
9 18 -2.816860634455e-01
|
||||
10 18 2.881592031694e-01
|
||||
12 18 6.240799325682e-01
|
||||
13 18 8.803539819411e-02
|
||||
15 18 5.259115937610e-01
|
||||
18 18 1.817500000000e+00
|
||||
5 19 1.216261837434e-01
|
||||
8 19 2.889133238019e-01
|
||||
11 19 -4.596764763563e-01
|
||||
14 19 -3.557912465751e-01
|
||||
19 19 1.817500000000e+00
|
||||
1 20 3.058376351011e-02
|
||||
2 20 1.312394130364e-01
|
||||
3 20 1.844085896781e-01
|
||||
4 20 -3.449160943226e-01
|
||||
6 20 -1.453401142399e-01
|
||||
7 20 -2.816860634455e-01
|
||||
9 20 7.088729721359e-02
|
||||
10 20 6.338686039953e-01
|
||||
12 20 2.987473417905e-01
|
||||
13 20 6.813971494582e-02
|
||||
15 20 -3.774878216471e-03
|
||||
20 20 1.817500000000e+00
|
||||
1 21 -1.625245710154e-03
|
||||
2 21 1.883414871004e-02
|
||||
3 21 9.609863471787e-02
|
||||
4 21 7.043955417211e-02
|
||||
6 21 -5.452046836450e-02
|
||||
7 21 1.987883398142e-01
|
||||
9 21 -1.538628902391e-01
|
||||
10 21 1.176562813393e-01
|
||||
12 21 -1.777802503510e-01
|
||||
13 21 -1.495482754154e-02
|
||||
15 21 6.449004371052e-02
|
||||
16 21 -1.048847055322e-02
|
||||
17 21 2.463983558179e-02
|
||||
18 21 9.415566467729e-04
|
||||
21 21 3.347671997727e-01
|
||||
1 22 1.846585301041e-02
|
||||
2 22 4.084053838595e-02
|
||||
3 22 1.369515771765e-01
|
||||
4 22 2.715030181110e-02
|
||||
6 22 -2.101443128618e-02
|
||||
7 22 1.164399853683e-01
|
||||
9 22 -9.012496761581e-02
|
||||
10 22 8.455611116740e-02
|
||||
12 22 -1.403241892240e-02
|
||||
13 22 7.408894943315e-02
|
||||
15 22 8.035963311395e-02
|
||||
16 22 2.463983558179e-02
|
||||
17 22 7.410708495360e-02
|
||||
18 22 6.021333451474e-02
|
||||
21 22 1.182520739417e-01
|
||||
22 22 1.830000000000e-01
|
||||
1 23 -3.951372266567e-02
|
||||
2 23 -1.695591769735e-01
|
||||
3 23 -2.382528843220e-01
|
||||
4 23 -3.239997736207e-01
|
||||
6 23 3.449160943226e-01
|
||||
7 23 -7.502046695243e-02
|
||||
9 23 2.816860634455e-01
|
||||
10 23 -2.881592031694e-01
|
||||
12 23 6.240799325682e-01
|
||||
13 23 -8.803539819411e-02
|
||||
15 23 -5.259115937610e-01
|
||||
16 23 -9.415566467729e-04
|
||||
17 23 -6.021333451474e-02
|
||||
18 23 -1.335361388732e-01
|
||||
23 23 1.817500000000e+00
|
||||
5 24 1.216261837434e-01
|
||||
8 24 2.889133238019e-01
|
||||
11 24 4.596764763563e-01
|
||||
14 24 -3.557912465751e-01
|
||||
19 24 -1.762927240490e-02
|
||||
24 24 1.817500000000e+00
|
||||
1 25 3.058376351011e-02
|
||||
2 25 1.312394130364e-01
|
||||
3 25 1.844085896781e-01
|
||||
4 25 3.449160943226e-01
|
||||
6 25 -1.453401142399e-01
|
||||
7 25 2.816860634455e-01
|
||||
9 25 7.088729721359e-02
|
||||
10 25 6.338686039953e-01
|
||||
12 25 -2.987473417905e-01
|
||||
13 25 6.813971494582e-02
|
||||
15 25 -3.774878216471e-03
|
||||
20 25 -1.762927240490e-02
|
||||
25 25 1.817500000000e+00
|
||||
184
test/water_nuc.ref
Normal file
184
test/water_nuc.ref
Normal file
@ -0,0 +1,184 @@
|
||||
1 1 -62.275538570011626
|
||||
1 2 12.125766386472707
|
||||
2 2 -5.343929717466414
|
||||
1 3 -6.100269746982712
|
||||
2 3 -2.806625238561235
|
||||
3 3 -8.073112495140448
|
||||
4 4 -6.070483981972077
|
||||
5 5 -6.020376245163298
|
||||
1 6 0.021047824795628
|
||||
2 6 0.059542698627091
|
||||
3 6 0.122128952648285
|
||||
6 6 -6.050394866778804
|
||||
4 7 -3.024512985962175
|
||||
7 7 -5.520724858265616
|
||||
5 8 -2.957829307189493
|
||||
8 8 -5.294960875803310
|
||||
1 9 0.005735454188750
|
||||
2 9 0.058986375084516
|
||||
3 9 0.242182169825154
|
||||
6 9 -2.997778270134004
|
||||
9 9 -5.430211916771475
|
||||
1 10 -1.268812623301953
|
||||
2 10 -3.022019170332814
|
||||
3 10 -5.664435751167721
|
||||
6 10 0.083812871378967
|
||||
9 10 0.127380222267056
|
||||
10 10 -8.628204685058252
|
||||
11 11 -8.479382644014068
|
||||
4 12 0.145168151556606
|
||||
7 12 0.220629016845957
|
||||
12 12 -8.638057540209802
|
||||
1 13 -1.264930391412323
|
||||
2 13 -2.973934120559030
|
||||
3 13 -5.534631816432880
|
||||
6 13 0.048930954133317
|
||||
9 13 0.060238608721114
|
||||
10 13 -2.826460881338021
|
||||
13 13 -8.388581378260625
|
||||
5 14 0.084750898621728
|
||||
8 14 0.104336330882231
|
||||
14 14 -8.442978743068055
|
||||
1 15 -1.267256164986236
|
||||
2 15 -3.002740987650844
|
||||
3 15 -5.612394961391496
|
||||
6 15 0.167689976133437
|
||||
9 15 0.220939129390582
|
||||
10 15 -2.879352513403266
|
||||
13 15 -2.814326247689351
|
||||
15 15 -8.518199690267490
|
||||
1 16 -0.952782331128032
|
||||
2 16 -0.659697257447191
|
||||
3 16 -2.133380584676123
|
||||
4 16 0.781678807320804
|
||||
6 16 0.621904009887217
|
||||
7 16 1.683543836881078
|
||||
9 16 1.335016133706429
|
||||
10 16 -1.667756769813941
|
||||
12 16 -0.892129017039093
|
||||
13 16 -1.002036072838890
|
||||
15 16 -1.417221214109857
|
||||
16 16 -2.107649553933351
|
||||
1 17 -2.125569862292254
|
||||
2 17 -1.283697589114871
|
||||
3 17 -4.356847439238844
|
||||
4 17 0.475989916364254
|
||||
6 17 0.422920264606057
|
||||
7 17 1.457001429268338
|
||||
9 17 1.281208833804038
|
||||
10 17 -2.714649250270574
|
||||
12 17 -0.177568399270841
|
||||
13 17 -2.534034955544656
|
||||
15 17 -2.657802917740243
|
||||
16 17 -2.216667723612138
|
||||
17 17 -4.400950633759910
|
||||
1 18 -2.722272718137221
|
||||
2 18 -1.342430040285649
|
||||
3 18 -3.134245891244376
|
||||
4 18 1.207502416332363
|
||||
6 18 1.859803173331492
|
||||
7 18 0.154338245034725
|
||||
9 18 1.875416611517870
|
||||
10 18 -2.122324389752063
|
||||
12 18 -1.399421827416947
|
||||
13 18 -2.110282781750609
|
||||
15 18 -3.412988363382125
|
||||
16 18 -0.725572895656271
|
||||
17 18 -1.058526698205781
|
||||
18 18 -6.039011282703799
|
||||
5 19 -1.143153779160152
|
||||
8 19 -2.197963104716381
|
||||
11 19 1.795742318003083
|
||||
14 19 1.414000635111198
|
||||
19 19 -5.201581003294230
|
||||
1 20 -2.105375144535297
|
||||
2 20 -1.024185792572825
|
||||
3 20 -2.373112850525145
|
||||
4 20 1.813239423354615
|
||||
6 20 0.279098841704008
|
||||
7 20 1.795210877899557
|
||||
9 20 -0.795441044877890
|
||||
10 20 -3.226105544921671
|
||||
12 20 -0.373373026048553
|
||||
13 20 -1.619458317062542
|
||||
15 20 -0.975233500904051
|
||||
16 20 -0.526642074592188
|
||||
17 20 -0.763663320985964
|
||||
18 20 -0.614080030530267
|
||||
20 20 -5.676881156330306
|
||||
1 21 -0.952782331128032
|
||||
2 21 -0.659697257447191
|
||||
3 21 -2.133380584676123
|
||||
4 21 -0.781678807320804
|
||||
6 21 0.621904009887217
|
||||
7 21 -1.683543836881078
|
||||
9 21 1.335016133706429
|
||||
10 21 -1.667756769813941
|
||||
12 21 0.892129017039093
|
||||
13 21 -1.002036072838890
|
||||
15 21 -1.417221214109857
|
||||
16 21 -0.314984996351282
|
||||
17 21 -1.134126995835193
|
||||
18 21 -0.762024763333394
|
||||
20 21 -0.126622780128378
|
||||
21 21 -2.107649553933350
|
||||
1 22 -2.125569862292254
|
||||
2 22 -1.283697589114871
|
||||
3 22 -4.356847439238845
|
||||
4 22 -0.475989916364254
|
||||
6 22 0.422920264606057
|
||||
7 22 -1.457001429268338
|
||||
9 22 1.281208833804038
|
||||
10 22 -2.714649250270574
|
||||
12 22 0.177568399270841
|
||||
13 22 -2.534034955544656
|
||||
15 22 -2.657802917740243
|
||||
16 22 -1.134126995835193
|
||||
17 22 -3.038370745562461
|
||||
18 22 -1.548585213033768
|
||||
20 22 -0.470482164033214
|
||||
21 22 -2.216667723612139
|
||||
22 22 -4.400950633759910
|
||||
1 23 2.722272718137221
|
||||
2 23 1.342430040285649
|
||||
3 23 3.134245891244376
|
||||
4 23 1.207502416332363
|
||||
6 23 -1.859803173331492
|
||||
7 23 0.154338245034725
|
||||
9 23 -1.875416611517870
|
||||
10 23 2.122324389752063
|
||||
12 23 -1.399421827416947
|
||||
13 23 2.110282781750609
|
||||
15 23 3.412988363382125
|
||||
16 23 0.762024763333394
|
||||
17 23 1.548585213033768
|
||||
18 23 2.123053594706917
|
||||
20 23 0.327619011507388
|
||||
21 23 0.725572895656271
|
||||
22 23 1.058526698205781
|
||||
23 23 -6.039011282703799
|
||||
5 24 -1.143153779160152
|
||||
8 24 -2.197963104716381
|
||||
11 24 -1.795742318003083
|
||||
14 24 1.414000635111198
|
||||
19 24 -0.335614222402832
|
||||
24 24 -5.201581003294229
|
||||
1 25 -2.105375144535297
|
||||
2 25 -1.024185792572825
|
||||
3 25 -2.373112850525145
|
||||
4 25 -1.813239423354615
|
||||
6 25 0.279098841704008
|
||||
7 25 -1.795210877899557
|
||||
9 25 -0.795441044877890
|
||||
10 25 -3.226105544921671
|
||||
12 25 0.373373026048553
|
||||
13 25 -1.619458317062542
|
||||
15 25 -0.975233500904051
|
||||
16 25 -0.126622780128378
|
||||
17 25 -0.470482164033214
|
||||
18 25 -0.327619011507388
|
||||
20 25 -0.455545660034585
|
||||
21 25 -0.526642074592188
|
||||
22 25 -0.763663320985964
|
||||
23 25 0.614080030530267
|
||||
25 25 -5.676881156330306
|
||||
152
test/water_overlap.ref
Normal file
152
test/water_overlap.ref
Normal file
@ -0,0 +1,152 @@
|
||||
1 1 1.000998080253e+00
|
||||
1 2 -1.089770396863e-01
|
||||
2 2 2.589136611840e-01
|
||||
1 3 1.944811333519e-01
|
||||
2 3 3.605646305751e-01
|
||||
3 3 1.000000000000e+00
|
||||
4 4 4.710359000708e-01
|
||||
5 5 4.710359000708e-01
|
||||
6 6 4.710359000708e-01
|
||||
4 7 3.440329210735e-01
|
||||
7 7 1.000000000000e+00
|
||||
5 8 3.440329210735e-01
|
||||
8 8 1.000000000000e+00
|
||||
6 9 3.440329210735e-01
|
||||
9 9 1.000000000000e+00
|
||||
1 10 7.062162317220e-02
|
||||
2 10 3.205188022439e-01
|
||||
3 10 6.642837680050e-01
|
||||
10 10 1.000000000000e+00
|
||||
11 11 1.000000000000e+00
|
||||
12 12 1.000000000000e+00
|
||||
1 13 7.062162317220e-02
|
||||
2 13 3.205188022439e-01
|
||||
3 13 6.642837680050e-01
|
||||
10 13 3.333333333333e-01
|
||||
13 13 1.000000000000e+00
|
||||
14 14 1.000000000000e+00
|
||||
1 15 7.062162317220e-02
|
||||
2 15 3.205188022439e-01
|
||||
3 15 6.642837680050e-01
|
||||
10 15 3.333333333333e-01
|
||||
13 15 3.333333333333e-01
|
||||
15 15 1.000000000000e+00
|
||||
1 16 3.171319480222e-02
|
||||
2 16 8.268963186213e-02
|
||||
3 16 2.921899212170e-01
|
||||
4 16 -8.998501474641e-02
|
||||
6 16 -6.964872517185e-02
|
||||
7 16 -2.892387585156e-01
|
||||
9 16 -2.238718397465e-01
|
||||
10 16 2.071461679848e-01
|
||||
12 16 1.137023134320e-01
|
||||
13 16 1.223325295927e-01
|
||||
15 16 1.731428172024e-01
|
||||
16 16 3.453140483256e-01
|
||||
1 17 6.976572432971e-02
|
||||
2 17 1.656227325961e-01
|
||||
3 17 6.480686780259e-01
|
||||
4 17 -5.761190681911e-02
|
||||
6 17 -4.459182316054e-02
|
||||
7 17 -3.097468249184e-01
|
||||
9 17 -2.397451569285e-01
|
||||
10 17 3.386153785280e-01
|
||||
12 17 2.021320317353e-02
|
||||
13 17 3.235378022416e-01
|
||||
15 17 3.325705003087e-01
|
||||
16 17 4.024473615409e-01
|
||||
17 17 1.000000000000e+00
|
||||
1 18 8.785967280055e-02
|
||||
2 18 1.625995182322e-01
|
||||
3 18 3.097200982275e-01
|
||||
4 18 -1.126177340593e-01
|
||||
6 18 -1.912976723480e-01
|
||||
7 18 7.162906290324e-02
|
||||
9 18 -2.477755283293e-01
|
||||
10 18 2.142693129905e-01
|
||||
12 18 1.644679231103e-01
|
||||
13 18 2.369695468836e-01
|
||||
15 18 3.975607902238e-01
|
||||
18 18 1.000000000000e+00
|
||||
5 19 1.345357324933e-01
|
||||
8 19 3.917509964418e-01
|
||||
11 19 -2.518078274267e-01
|
||||
14 19 -1.949001644106e-01
|
||||
19 19 1.000000000000e+00
|
||||
1 20 6.800370285896e-02
|
||||
2 20 1.258526121304e-01
|
||||
3 20 2.397244703736e-01
|
||||
4 20 -1.912976723480e-01
|
||||
6 20 -1.352935417619e-02
|
||||
7 20 -2.477755283293e-01
|
||||
9 20 1.999718460405e-01
|
||||
10 20 3.908965439518e-01
|
||||
12 20 2.634436528908e-02
|
||||
13 20 1.834152818834e-01
|
||||
15 20 8.266215724669e-02
|
||||
20 20 1.000000000000e+00
|
||||
1 21 3.171319480222e-02
|
||||
2 21 8.268963186213e-02
|
||||
3 21 2.921899212170e-01
|
||||
4 21 8.998501474641e-02
|
||||
6 21 -6.964872517185e-02
|
||||
7 21 2.892387585156e-01
|
||||
9 21 -2.238718397465e-01
|
||||
10 21 2.071461679848e-01
|
||||
12 21 -1.137023134320e-01
|
||||
13 21 1.223325295927e-01
|
||||
15 21 1.731428172024e-01
|
||||
16 21 4.183516455622e-02
|
||||
17 21 1.807587458354e-01
|
||||
18 21 9.394699365630e-02
|
||||
21 21 3.453140483256e-01
|
||||
1 22 6.976572432971e-02
|
||||
2 22 1.656227325961e-01
|
||||
3 22 6.480686780259e-01
|
||||
4 22 5.761190681911e-02
|
||||
6 22 -4.459182316054e-02
|
||||
7 22 3.097468249184e-01
|
||||
9 22 -2.397451569285e-01
|
||||
10 22 3.386153785280e-01
|
||||
12 22 -2.021320317353e-02
|
||||
13 22 3.235378022416e-01
|
||||
15 22 3.325705003087e-01
|
||||
16 22 1.807587458354e-01
|
||||
17 22 6.069828068976e-01
|
||||
18 22 1.751930664878e-01
|
||||
21 22 4.024473615409e-01
|
||||
22 22 1.000000000000e+00
|
||||
1 23 -8.785967280055e-02
|
||||
2 23 -1.625995182322e-01
|
||||
3 23 -3.097200982275e-01
|
||||
4 23 -1.126177340593e-01
|
||||
6 23 1.912976723480e-01
|
||||
7 23 7.162906290324e-02
|
||||
9 23 2.477755283293e-01
|
||||
10 23 -2.142693129905e-01
|
||||
12 23 1.644679231103e-01
|
||||
13 23 -2.369695468836e-01
|
||||
15 23 -3.975607902238e-01
|
||||
16 23 -9.394699365630e-02
|
||||
17 23 -1.751930664878e-01
|
||||
18 23 -2.526746162319e-01
|
||||
23 23 1.000000000000e+00
|
||||
5 24 1.345357324933e-01
|
||||
8 24 3.917509964418e-01
|
||||
11 24 2.518078274267e-01
|
||||
14 24 -1.949001644106e-01
|
||||
19 24 5.104398252778e-02
|
||||
24 24 1.000000000000e+00
|
||||
1 25 6.800370285896e-02
|
||||
2 25 1.258526121304e-01
|
||||
3 25 2.397244703736e-01
|
||||
4 25 1.912976723480e-01
|
||||
6 25 -1.352935417619e-02
|
||||
7 25 2.477755283293e-01
|
||||
9 25 1.999718460405e-01
|
||||
10 25 3.908965439518e-01
|
||||
12 25 -2.634436528908e-02
|
||||
13 25 1.834152818834e-01
|
||||
15 25 8.266215724669e-02
|
||||
20 25 5.104398252778e-02
|
||||
25 25 1.000000000000e+00
|
||||
Loading…
Reference in New Issue
Block a user