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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-cdft-3/
H A DTEST_FILES6 HeH-cdft-state-1.inp 71 5e-08 0.048406446266
7 HeH-cdft-state-2.inp 71 2e-10 1.819391902439
10 HeH-mixed-cdft-1.inp 73 5e-10 509.054275709901
11 HeH-mixed-cdft-2.inp 73 5e-10 509.054275709901
13 HeH-mixed-cdft-3.inp 74 5e-10 544.950180211679
15 HeH-mixed-cdft-11.inp 76 5e-10 616.641603575543
17 HeH-mixed-cdft-4.inp 11 1e-13 -2.432588089626483
18 HeH-mixed-cdft-5.inp 11 1e-13 -2.432588089626483
20 HeH-mixed-cdft-6.inp 11 2e-11 -2.438344396867783
21 HeH-mixed-cdft-7.inp 11 2e-11 -2.438344396867765
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-cdft-diag/
H A DTEST_FILES6 He2-cdft-diag-1.inp 11 1e-13 -4.526329437291760
7 He2-cdft-diag-2.inp 11 1e-13 -4.526329530761175
9 He2-mixed-cdft-diag-1.inp 73 1e-11 444.493157682007
10 He2-mixed-cdft-diag-2.inp 73 2e-9 0.120864933677
11 He2-mixed-cdft-diag-3.inp 73 1e-11 444.493471275986
12 He2-mixed-cdft-diag-5.inp 73 1e-11 444.493471275987
13 He2-mixed-cdft-diag-6.inp 73 1e-11 34.273313989932
14 He2-mixed-cdft-diag-7.inp 73 1e-11 535.869873289158
16 He2-cdft-alphabeta-diag-1.inp 11 1e-9 -3.044689112623726
17 He2-cdft-alphabeta-diag-2.inp 11 1e-9 -3.044689417773989
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-cdft-diag/
H A DTEST_FILES6 He2-cdft-diag-1.inp 11 1e-13 -4.526329437291760
7 He2-cdft-diag-2.inp 11 1e-13 -4.526329530761175
9 He2-mixed-cdft-diag-1.inp 73 1e-11 444.493157682007
10 He2-mixed-cdft-diag-2.inp 73 2e-9 0.120864933677
11 He2-mixed-cdft-diag-3.inp 73 1e-11 444.493471275986
12 He2-mixed-cdft-diag-5.inp 73 1e-11 444.493471275987
13 He2-mixed-cdft-diag-6.inp 73 1e-11 34.273313989932
14 He2-mixed-cdft-diag-7.inp 73 1e-11 535.869873289158
16 He2-cdft-alphabeta-diag-1.inp 11 1e-9 -3.044689112623726
17 He2-cdft-alphabeta-diag-2.inp 11 1e-9 -3.044689417773989
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-cdft-3/
H A DTEST_FILES6 HeH-cdft-state-1.inp 71 5e-08 0.048406446266
7 HeH-cdft-state-2.inp 71 2e-10 1.819391902439
10 HeH-mixed-cdft-1.inp 73 5e-10 509.054275709901
11 HeH-mixed-cdft-2.inp 73 5e-10 509.054275709901
13 HeH-mixed-cdft-3.inp 74 5e-10 544.950180211679
15 HeH-mixed-cdft-11.inp 76 5e-10 616.641603575543
17 HeH-mixed-cdft-4.inp 11 1e-13 -2.432588089626483
18 HeH-mixed-cdft-5.inp 11 1e-13 -2.432588089626483
20 HeH-mixed-cdft-6.inp 11 2e-11 -2.438344396867783
21 HeH-mixed-cdft-7.inp 11 2e-11 -2.438344396867765
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-cdft-1/
H A DTEST_FILES7 water-cdft-1.inp 71 1e-12 7.980507208154
8 water-cdft-2.inp 71 1e-12 7.980507208154
9 water-cdft-3.inp 71 1e-12 7.980507208154
10 water-cdft-4.inp 71 1e-12 7.980507208154
11 water-cdft-5.inp 71 1e-12 7.980507208154
12 water-cdft-6.inp 71 1e-12 7.980507208154
14 water-cdft-9.inp 71 1e-12 9.993315307081
16 water-cdft-7.inp 71 1e-12 7.895327942825
17 water-cdft-8.inp 71 1e-12 7.980463707323
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-cdft-1/
H A DTEST_FILES7 water-cdft-1.inp 71 1e-12 7.980507208154
8 water-cdft-2.inp 71 1e-12 7.980507208154
9 water-cdft-3.inp 71 1e-12 7.980507208154
10 water-cdft-4.inp 71 1e-12 7.980507208154
11 water-cdft-5.inp 71 1e-12 7.980507208154
12 water-cdft-6.inp 71 1e-12 7.980507208154
14 water-cdft-9.inp 71 1e-12 9.993315307081
16 water-cdft-7.inp 71 1e-12 7.895327942825
17 water-cdft-8.inp 71 1e-12 7.980463707323
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-cdft-2/
H A DTEST_FILES9 HeH-cdft-1.inp 71 3e-11 1.200733561958
10 HeH-cdft-2.inp 71 2e-11 1.599542796623
11 HeH-cdft-3.inp 71 3e-11 1.415849431280
12 HeH-cdft-4.inp 71 1e-11 1.707100731284
14 HeH-cdft-9.inp 71 2e-11 0.000000000000
16 HeH-cdft-5.inp 72 3e-09 0.1451730892728
17 HeH-cdft-6.inp 72 3e-09 0.1451730892732
18 HeH-cdft-7.inp 72 3e-09 0.1451730892732
20 HeH-cdft-8.inp 71 3e-11 1.415849431280
22 HeH-cdft-10.inp 71 2e-11 -0.000000000000
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-cdft-2/
H A DTEST_FILES9 HeH-cdft-1.inp 71 3e-11 1.200733561958
10 HeH-cdft-2.inp 71 2e-11 1.599542796623
11 HeH-cdft-3.inp 71 3e-11 1.415849431280
12 HeH-cdft-4.inp 71 1e-11 1.707100731284
14 HeH-cdft-9.inp 71 2e-11 0.000000000000
16 HeH-cdft-5.inp 72 3e-09 0.1451730892728
17 HeH-cdft-6.inp 72 3e-09 0.1451730892732
18 HeH-cdft-7.inp 72 3e-09 0.1451730892732
20 HeH-cdft-8.inp 71 3e-11 1.415849431280
22 HeH-cdft-10.inp 71 2e-11 -0.000000000000
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-cdft-5/
H A DTEST_FILES6 He2H-cdft-state-1a.inp 71 2e-9 1.594524947172
7 He2H-cdft-state-1b.inp 71 3e-9 0.515235783150
8 He2H-cdft-state-2a.inp 71 2e-9 1.994632273937
9 He2H-cdft-state-2b.inp 71 2e-9 1.852668458861
11 He2H-mixed-cdft-1.inp 77 5e-8 -6.84813719910651
12 He2H-mixed-cdft-2.inp 77 2e-7 -7.90368522838573
13 He2H-mixed-cdft-3.inp 77 5e-8 -5.78009324749503
14 He2H-mixed-cdft-4.inp 77 5e-8 -6.73674737139200
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-cdft-5/
H A DTEST_FILES6 He2H-cdft-state-1a.inp 71 2e-9 1.594524947172
7 He2H-cdft-state-1b.inp 71 3e-9 0.515235783150
8 He2H-cdft-state-2a.inp 71 2e-9 1.994632273937
9 He2H-cdft-state-2b.inp 71 2e-9 1.852668458861
11 He2H-mixed-cdft-1.inp 77 5e-8 -6.84813719910651
12 He2H-mixed-cdft-2.inp 77 2e-7 -7.90368522838573
13 He2H-mixed-cdft-3.inp 77 5e-8 -5.78009324749503
14 He2H-mixed-cdft-4.inp 77 5e-8 -6.73674737139200
/dports/math/scilab/scilab-6.1.1/scilab/modules/statistics/tests/unit_tests/
H A Dcdft.dia.ref9 // Tests for cdft() function
12 // Run with test_run('statistics','cdft',['no_check_error_output']);
17 [P1,Q1] = cdft("PQ",Th,Df);
18 [P2,Q2] = cdft("PQ",-Th,Df);
20 [P,Q] = cdft("PQ",Th,Df);
21 Th1 = cdft("T",Df,P,Q);
22 Df1 = cdft("Df",P,Q,Th);
29 [P,Q] = cdft("PQ", T, Df);
33 [P,Q] = cdft("PQ", T, Df);
H A Dcdft.tst10 // Tests for cdft() function
14 // Run with test_run('statistics','cdft',['no_check_error_output']);
21 [P1,Q1] = cdft("PQ",Th,Df);
22 [P2,Q2] = cdft("PQ",-Th,Df);
26 [P,Q] = cdft("PQ",Th,Df);
27 Th1 = cdft("T",Df,P,Q);
28 Df1 = cdft("Df",P,Q,Th);
38 [P,Q] = cdft("PQ", T, Df);
43 [P,Q] = cdft("PQ", T, Df);
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-cdft-3-1/
H A DTEST_FILES5 # Same as regtest-cdft-3
7 HeH-cdft-state-1.inp 71 2e-07 0.048406446266
8 # Same as regtest-cdft-3 test 2, but constraint definition flipped
9 HeH-cdft-state-2-reversed.inp 71 3e-10 -1.819391902440
11 # Same as regtest-cdft-3 test 11, but with nonidentical constraint definitions
12 HeH-mixed-cdft-reversed-1.inp 76 9e-10 616.641603574904
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-cdft-3-1/
H A DTEST_FILES5 # Same as regtest-cdft-3
7 HeH-cdft-state-1.inp 71 2e-07 0.048406446266
8 # Same as regtest-cdft-3 test 2, but constraint definition flipped
9 HeH-cdft-state-2-reversed.inp 71 3e-10 -1.819391902440
11 # Same as regtest-cdft-3 test 11, but with nonidentical constraint definitions
12 HeH-mixed-cdft-reversed-1.inp 76 9e-10 616.641603574904
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-cdft-hirshfeld-2/
H A DTEST_FILES6 HeH-cdft-state-1.inp 71 5e-08 0.161058337228
7 HeH-cdft-state-2.inp 71 1e-09 1.849710970513
10 HeH-mixed-cdft-1.inp 73 5e-10 204.357138287654
12 HeH-mixed-cdft-2.inp 76 5e-10 154.149819062673
14 HeH-mixed-cdft-3.inp 77 3e-12 -2.80477609770094
17 HeH-mixed-cdft-8.inp 73 5e-10 204.357138287651
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-cdft-hirshfeld-2/
H A DTEST_FILES6 HeH-cdft-state-1.inp 71 5e-08 0.161058337228
7 HeH-cdft-state-2.inp 71 1e-09 1.849710970513
10 HeH-mixed-cdft-1.inp 73 5e-10 204.357138287654
12 HeH-mixed-cdft-2.inp 76 5e-10 154.149819062673
14 HeH-mixed-cdft-3.inp 77 3e-12 -2.80477609770094
17 HeH-mixed-cdft-8.inp 73 5e-10 204.357138287651
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-cdft-4-2/
H A DTEST_FILES8 HeH-cdft-newton-fd1backward.inp 1 9e-04 -2.80114428543899
9 HeH-cdft-newton-fd2.inp 1 9e-04 -2.71354237564800
10 HeH-cdft-newton-fd1central.inp 1 3e-04 -2.76375295298293
12 HeH-cdft-newton-ls-fd2backward.inp 1 2e-03 -2.44853002459689
14 HeH-cdft-newton-fd1backward-restjacobian.inp 1 9e-04 -2.80098856516107
16 HeH-cdft-newton-contls-fd2backward.inp 1 2e-03 -2.43211811596821
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-cdft-4-2/
H A DTEST_FILES8 HeH-cdft-newton-fd1backward.inp 1 9e-04 -2.80114428543899
9 HeH-cdft-newton-fd2.inp 1 9e-04 -2.71354237564800
10 HeH-cdft-newton-fd1central.inp 1 3e-04 -2.76375295298293
12 HeH-cdft-newton-ls-fd2backward.inp 1 2e-03 -2.44853002459689
14 HeH-cdft-newton-fd1backward-restjacobian.inp 1 9e-04 -2.80098856516107
16 HeH-cdft-newton-contls-fd2backward.inp 1 2e-03 -2.43211811596821
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QMMM/QS/regtest-cdft/
H A DTEST_FILES8 HeH-water-cdft-state-1.inp 0
9 HeH-water-cdft-state-2.inp 0
12 HeH-water-mixed-cdft-1.inp 75 5e-10 0.318940758387
13 HeH-water-mixed-cdft-2.inp 75 5e-10 0.318940758387
15 HeH-water-mixed-cdft-3.inp 11 1e-09 -2.564762048904492
16 HeH-water-mixed-cdft-4.inp 11 2e-09 -2.564762048791228
/dports/science/cp2k-data/cp2k-7.1.0/tests/QMMM/QS/regtest-cdft/
H A DTEST_FILES8 HeH-water-cdft-state-1.inp 0
9 HeH-water-cdft-state-2.inp 0
12 HeH-water-mixed-cdft-1.inp 75 5e-10 0.318940758387
13 HeH-water-mixed-cdft-2.inp 75 5e-10 0.318940758387
15 HeH-water-mixed-cdft-3.inp 11 1e-09 -2.564762048904492
16 HeH-water-mixed-cdft-4.inp 11 2e-09 -2.564762048791228
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-cdft-4-3/
H A DTEST_FILES8 HeH-cdft-newton-fd1.inp 11 3e-07 -2.432124875819301
10 HeH-cdft-md-newton-1-1.inp 11 2e-08 -2.438122042044888
11 HeH-cdft-md-broyden-5-1.inp 11 1e-09 -2.438121661487591
12 HeH-cdft-md-broyden-5-5.inp 11 1e-09 -2.438121661487591
14 HeH-mixed-cdft-md-newton-1-1.inp 11 2e-09 -2.435138966299025
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-cdft-4-3/
H A DTEST_FILES8 HeH-cdft-newton-fd1.inp 11 3e-07 -2.432124875819301
10 HeH-cdft-md-newton-1-1.inp 11 2e-08 -2.438122042044888
11 HeH-cdft-md-broyden-5-1.inp 11 1e-09 -2.438121661487591
12 HeH-cdft-md-broyden-5-5.inp 11 1e-09 -2.438121661487591
14 HeH-mixed-cdft-md-newton-1-1.inp 11 2e-09 -2.435138966299025
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-cdft-4-1/
H A DTEST_FILES7 HeH-cdft-secant.inp 1 1e-09 -2.43380161368197
9 HeH-cdft-broyden-bt1.inp 1 1e-09 -2.43247404297694
10 HeH-cdft-broyden-bt2.inp 1 1e-09 -2.43226496742776
11 HeH-cdft-broyden-bt1explicit.inp 1 5e-06 -2.43270552319648
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-cdft-4-1/
H A DTEST_FILES7 HeH-cdft-secant.inp 1 1e-09 -2.43380161368197
9 HeH-cdft-broyden-bt1.inp 1 1e-09 -2.43247404297694
10 HeH-cdft-broyden-bt2.inp 1 1e-09 -2.43226496742776
11 HeH-cdft-broyden-bt1explicit.inp 1 5e-06 -2.43270552319648
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-cdft-hirshfeld/
H A DTEST_FILES9 HeH-cdft-1.inp 71 3e-11 1.135281643193
10 HeH-cdft-2.inp 71 2e-11 1.681172869379
11 HeH-cdft-3.inp 71 8e-08 1.197176189824
12 HeH-cdft-4.inp 71 2e-11 1.567706385507

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