/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-6/ |
H A D | siepmann_sprik_H3O.inp | 42 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 …]
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H A D | siepmann_sprik_OH.inp | 42 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 …]
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H A D | siepmann_sprik_O.inp | 42 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 …]
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H A D | siepmann_sprik_fcc.inp | 43 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 …]
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H A D | siepmann_sprik_top.inp | 43 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-6/ |
H A D | siepmann_sprik_OH.inp | 42 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 …]
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H A D | siepmann_sprik_H3O.inp | 42 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 …]
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H A D | siepmann_sprik_O.inp | 42 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 …]
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H A D | siepmann_sprik_fcc.inp | 43 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 …]
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H A D | siepmann_sprik_top.inp | 43 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 …]
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/dports/science/openmx/openmx3.8/work/large2_example/ |
H A D | Pt500.dat | 2 # 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 …]
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/dports/science/openmx/openmx3.8/work/large_example/ |
H A D | Pt63.dat | 20 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 …]
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/dports/science/openmx/openmx3.8/work/ |
H A D | Pt63.dat | 16 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/ptatom/ |
H A D | ptatom.out | 26 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/ptatom/ |
H A D | ptatom.out | 26 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 …]
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/dports/lang/gcc6-aux/gcc-6-20180516/gcc/testsuite/gfortran.dg/ |
H A D | allocate_class_3.f90 | 26 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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/dports/lang/gcc12-devel/gcc-12-20211205/gcc/testsuite/gfortran.dg/ |
H A D | allocate_class_3.f90 | 26 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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/dports/devel/riscv64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/ |
H A D | allocate_class_3.f90 | 26 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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/dports/lang/gcc10/gcc-10.3.0/gcc/testsuite/gfortran.dg/ |
H A D | allocate_class_3.f90 | 26 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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/dports/lang/gcc11/gcc-11.2.0/gcc/testsuite/gfortran.dg/ |
H A D | allocate_class_3.f90 | 26 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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/dports/devel/arm-none-eabi-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/ |
H A D | allocate_class_3.f90 | 26 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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/dports/lang/gcc9-devel/gcc-9-20211007/gcc/testsuite/gfortran.dg/ |
H A D | allocate_class_3.f90 | 26 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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/dports/devel/riscv32-unknown-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/ |
H A D | allocate_class_3.f90 | 26 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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/dports/devel/aarch64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/ |
H A D | allocate_class_3.f90 | 26 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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/dports/lang/gcc48/gcc-4.8.5/gcc/testsuite/gfortran.dg/ |
H A D | allocate_class_3.f90 | 26 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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