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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-6/
H A Dsiepmann_sprik_H3O.inp42 Pt 0.000000 0.000000 0.000000
43 Pt 1.385929 2.400500 0.000000
44 Pt 2.771859 0.000000 0.000000
671 ATOM Pt
691 atoms O Pt
706 atoms Pt Pt
724 atoms H Pt
1378 ATOM Pt
1397 ATOMS O Pt
1410 atoms Pt Pt
[all …]
H A Dsiepmann_sprik_OH.inp42 Pt 0.000000 0.000000 0.000000
43 Pt 1.385929 2.400500 0.000000
44 Pt 2.771859 0.000000 0.000000
666 ATOM Pt
686 atoms O Pt
701 atoms Pt Pt
719 atoms H Pt
1368 ATOM Pt
1387 ATOMS O Pt
1399 atoms Pt Pt
[all …]
H A Dsiepmann_sprik_O.inp42 Pt 0.000000 0.000000 0.000000
43 Pt 1.385929 2.400500 0.000000
44 Pt 2.771859 0.000000 0.000000
671 ATOM Pt
691 atoms O Pt
706 atoms Pt Pt
724 atoms H Pt
1378 ATOM Pt
1397 ATOMS O Pt
1410 atoms Pt Pt
[all …]
H A Dsiepmann_sprik_fcc.inp43 Pt 0.000000 0.000000 0.000000
44 Pt 1.385929 2.400500 0.000000
45 Pt 2.771859 0.000000 0.000000
492 ATOM Pt
512 atoms O Pt
527 atoms Pt Pt
545 atoms H Pt
1015 ATOM Pt
1034 ATOMS O Pt
1045 atoms Pt Pt
[all …]
H A Dsiepmann_sprik_top.inp43 Pt 0.000000 0.000000 0.000000
44 Pt 1.385929 2.400500 0.000000
45 Pt 2.771859 0.000000 0.000000
493 ATOM Pt
513 atoms O Pt
528 atoms Pt Pt
546 atoms H Pt
1016 ATOM Pt
1035 ATOMS O Pt
1046 atoms Pt Pt
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-6/
H A Dsiepmann_sprik_OH.inp42 Pt 0.000000 0.000000 0.000000
43 Pt 1.385929 2.400500 0.000000
44 Pt 2.771859 0.000000 0.000000
666 ATOM Pt
686 atoms O Pt
701 atoms Pt Pt
719 atoms H Pt
1368 ATOM Pt
1387 ATOMS O Pt
1399 atoms Pt Pt
[all …]
H A Dsiepmann_sprik_H3O.inp42 Pt 0.000000 0.000000 0.000000
43 Pt 1.385929 2.400500 0.000000
44 Pt 2.771859 0.000000 0.000000
671 ATOM Pt
691 atoms O Pt
706 atoms Pt Pt
724 atoms H Pt
1378 ATOM Pt
1397 ATOMS O Pt
1410 atoms Pt Pt
[all …]
H A Dsiepmann_sprik_O.inp42 Pt 0.000000 0.000000 0.000000
43 Pt 1.385929 2.400500 0.000000
44 Pt 2.771859 0.000000 0.000000
671 ATOM Pt
691 atoms O Pt
706 atoms Pt Pt
724 atoms H Pt
1378 ATOM Pt
1397 ATOMS O Pt
1410 atoms Pt Pt
[all …]
H A Dsiepmann_sprik_fcc.inp43 Pt 0.000000 0.000000 0.000000
44 Pt 1.385929 2.400500 0.000000
45 Pt 2.771859 0.000000 0.000000
492 ATOM Pt
512 atoms O Pt
527 atoms Pt Pt
545 atoms H Pt
1015 ATOM Pt
1034 ATOMS O Pt
1045 atoms Pt Pt
[all …]
H A Dsiepmann_sprik_top.inp43 Pt 0.000000 0.000000 0.000000
44 Pt 1.385929 2.400500 0.000000
45 Pt 2.771859 0.000000 0.000000
493 ATOM Pt
513 atoms O Pt
528 atoms Pt Pt
546 atoms H Pt
1016 ATOM Pt
1035 ATOMS O Pt
1046 atoms Pt Pt
[all …]
/dports/science/openmx/openmx3.8/work/large2_example/
H A DPt500.dat2 # fcc Pt including 500 atoms
16 Pt Pt7.0-s2p2d2f1 Pt_PBE13
26 1 Pt 0.000000000000 0.000000000000 0.000000000000 8.0 8.0
27 2 Pt 0.000000000000 1.960000000000 1.960000000000 8.0 8.0
28 3 Pt 1.960000000000 0.000000000000 1.960000000000 8.0 8.0
29 4 Pt 1.960000000000 1.960000000000 0.000000000000 8.0 8.0
30 5 Pt 0.000000000000 0.000000000000 3.920000000000 8.0 8.0
31 6 Pt 0.000000000000 1.960000000000 5.880000000000 8.0 8.0
32 7 Pt 1.960000000000 0.000000000000 5.880000000000 8.0 8.0
33 8 Pt 1.960000000000 1.960000000000 3.920000000000 8.0 8.0
[all …]
/dports/science/openmx/openmx3.8/work/large_example/
H A DPt63.dat20 Pt Pt7.0-s2p2d1 Pt_PBE13
30 1 Pt -3.9199999999999 -3.9200000000000 -3.9200000000000 8.00 8.00
31 2 Pt -1.9599999999999 -1.9600000000000 -3.9200000000000 8.00 8.00
32 3 Pt -3.9199999999999 -1.9600000000000 -1.9600000000000 8.00 8.00
33 4 Pt -1.9599999999999 -3.9200000000000 -1.9600000000000 8.00 8.00
34 5 Pt -3.9199999999999 -3.9200000000000 -0.0000000000000 8.00 8.00
35 6 Pt -1.9599999999999 -1.9600000000000 -0.0000000000000 8.00 8.00
36 7 Pt -3.9199999999999 -1.9600000000000 1.9600000000000 8.00 8.00
37 8 Pt -1.9599999999999 -3.9200000000000 1.9600000000000 8.00 8.00
38 9 Pt -3.9199999999999 -3.9200000000000 3.9200000000000 8.00 8.00
[all …]
/dports/science/openmx/openmx3.8/work/
H A DPt63.dat16 Pt Pt7.0-s2p2d1 Pt_PBE13
26 1 Pt -3.9199999999999 -3.9200000000000 -3.9200000000000 8.0 8.0
27 2 Pt -1.9599999999999 -1.9600000000000 -3.9200000000000 8.0 8.0
28 3 Pt -3.9199999999999 -1.9600000000000 -1.9600000000000 8.0 8.0
29 4 Pt -1.9599999999999 -3.9200000000000 -1.9600000000000 8.0 8.0
30 5 Pt -3.9199999999999 -3.9200000000000 -0.0000000000000 8.0 8.0
31 6 Pt -1.9599999999999 -1.9600000000000 -0.0000000000000 8.0 8.0
32 7 Pt -3.9199999999999 -1.9600000000000 1.9600000000000 8.0 8.0
33 8 Pt -1.9599999999999 -3.9200000000000 1.9600000000000 8.0 8.0
34 9 Pt -3.9199999999999 -3.9200000000000 3.9200000000000 8.0 8.0
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/ptatom/
H A Dptatom.out26 Pt S
30 Pt S
32 Pt S
34 Pt S
36 Pt S
69 Pt ul
71 Pt S
74 Pt P
77 Pt D
80 Pt F
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/ptatom/
H A Dptatom.out26 Pt S
30 Pt S
32 Pt S
34 Pt S
36 Pt S
69 Pt ul
71 Pt S
74 Pt P
77 Pt D
80 Pt F
[all …]
/dports/lang/gcc6-aux/gcc-6-20180516/gcc/testsuite/gfortran.dg/
H A Dallocate_class_3.f9026 select type (Pt)
28 if (associated (Pt%P)) deallocate (Pt%P)
37 select type (Pt)
39 if (associated (Pt%P)) deallocate (Pt%P)
48 select type (Pt)
50 if (associated (Pt%P)) deallocate (Pt%P)
59 select type (Pt)
61 if (associated (Pt%P)) deallocate (Pt%P)
73 call AddArray1 (P, Pt)
74 select type (x => Pt%p)
[all …]
/dports/lang/gcc12-devel/gcc-12-20211205/gcc/testsuite/gfortran.dg/
H A Dallocate_class_3.f9026 select type (Pt)
28 if (associated (Pt%P)) deallocate (Pt%P)
37 select type (Pt)
39 if (associated (Pt%P)) deallocate (Pt%P)
48 select type (Pt)
50 if (associated (Pt%P)) deallocate (Pt%P)
59 select type (Pt)
61 if (associated (Pt%P)) deallocate (Pt%P)
73 call AddArray1 (P, Pt)
74 select type (x => Pt%p)
[all …]
/dports/devel/riscv64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/
H A Dallocate_class_3.f9026 select type (Pt)
28 if (associated (Pt%P)) deallocate (Pt%P)
37 select type (Pt)
39 if (associated (Pt%P)) deallocate (Pt%P)
48 select type (Pt)
50 if (associated (Pt%P)) deallocate (Pt%P)
59 select type (Pt)
61 if (associated (Pt%P)) deallocate (Pt%P)
73 call AddArray1 (P, Pt)
74 select type (x => Pt%p)
[all …]
/dports/lang/gcc10/gcc-10.3.0/gcc/testsuite/gfortran.dg/
H A Dallocate_class_3.f9026 select type (Pt)
28 if (associated (Pt%P)) deallocate (Pt%P)
37 select type (Pt)
39 if (associated (Pt%P)) deallocate (Pt%P)
48 select type (Pt)
50 if (associated (Pt%P)) deallocate (Pt%P)
59 select type (Pt)
61 if (associated (Pt%P)) deallocate (Pt%P)
73 call AddArray1 (P, Pt)
74 select type (x => Pt%p)
[all …]
/dports/lang/gcc11/gcc-11.2.0/gcc/testsuite/gfortran.dg/
H A Dallocate_class_3.f9026 select type (Pt)
28 if (associated (Pt%P)) deallocate (Pt%P)
37 select type (Pt)
39 if (associated (Pt%P)) deallocate (Pt%P)
48 select type (Pt)
50 if (associated (Pt%P)) deallocate (Pt%P)
59 select type (Pt)
61 if (associated (Pt%P)) deallocate (Pt%P)
73 call AddArray1 (P, Pt)
74 select type (x => Pt%p)
[all …]
/dports/devel/arm-none-eabi-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/
H A Dallocate_class_3.f9026 select type (Pt)
28 if (associated (Pt%P)) deallocate (Pt%P)
37 select type (Pt)
39 if (associated (Pt%P)) deallocate (Pt%P)
48 select type (Pt)
50 if (associated (Pt%P)) deallocate (Pt%P)
59 select type (Pt)
61 if (associated (Pt%P)) deallocate (Pt%P)
73 call AddArray1 (P, Pt)
74 select type (x => Pt%p)
[all …]
/dports/lang/gcc9-devel/gcc-9-20211007/gcc/testsuite/gfortran.dg/
H A Dallocate_class_3.f9026 select type (Pt)
28 if (associated (Pt%P)) deallocate (Pt%P)
37 select type (Pt)
39 if (associated (Pt%P)) deallocate (Pt%P)
48 select type (Pt)
50 if (associated (Pt%P)) deallocate (Pt%P)
59 select type (Pt)
61 if (associated (Pt%P)) deallocate (Pt%P)
73 call AddArray1 (P, Pt)
74 select type (x => Pt%p)
[all …]
/dports/devel/riscv32-unknown-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/
H A Dallocate_class_3.f9026 select type (Pt)
28 if (associated (Pt%P)) deallocate (Pt%P)
37 select type (Pt)
39 if (associated (Pt%P)) deallocate (Pt%P)
48 select type (Pt)
50 if (associated (Pt%P)) deallocate (Pt%P)
59 select type (Pt)
61 if (associated (Pt%P)) deallocate (Pt%P)
73 call AddArray1 (P, Pt)
74 select type (x => Pt%p)
[all …]
/dports/devel/aarch64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/
H A Dallocate_class_3.f9026 select type (Pt)
28 if (associated (Pt%P)) deallocate (Pt%P)
37 select type (Pt)
39 if (associated (Pt%P)) deallocate (Pt%P)
48 select type (Pt)
50 if (associated (Pt%P)) deallocate (Pt%P)
59 select type (Pt)
61 if (associated (Pt%P)) deallocate (Pt%P)
73 call AddArray1 (P, Pt)
74 select type (x => Pt%p)
[all …]
/dports/lang/gcc48/gcc-4.8.5/gcc/testsuite/gfortran.dg/
H A Dallocate_class_3.f9026 select type (Pt)
28 if (associated (Pt%P)) deallocate (Pt%P)
37 select type (Pt)
39 if (associated (Pt%P)) deallocate (Pt%P)
48 select type (Pt)
50 if (associated (Pt%P)) deallocate (Pt%P)
59 select type (Pt)
61 if (associated (Pt%P)) deallocate (Pt%P)
73 call AddArray1 (P, Pt)
74 select type (x => Pt%p)
[all …]

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