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TERAPI tests
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@JanosJiri
JanosJiri committed Jan 29, 2025
1 parent edb742e commit d4a87f6
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Showing 7 changed files with 29 additions and 29 deletions.
8 changes: 4 additions & 4 deletions tests/TERAPI-LZ/movie.xyz.ref
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N -0.12738799E-01 -0.19155065E-02 0.13623543E+01
H 0.99180206E+00 0.51979150E-01 -0.44899875E+00
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8 changes: 4 additions & 4 deletions tests/TERAPI-PIMD-PARALLEL/movie.xyz.ref
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H -0.75684348E+00 -0.47179770E+00 0.00000000E+00
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H 0.75678478E+00 -0.47172184E+00 0.00000000E+00
H -0.75678478E+00 -0.47172184E+00 0.00000000E+00
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H 0.75676522E+00 -0.47169655E+00 0.00000000E+00
H -0.75676522E+00 -0.47169655E+00 0.00000000E+00
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H 0.75678478E+00 -0.47172184E+00 0.00000000E+00
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8 changes: 4 additions & 4 deletions tests/TERAPI-PIMD/movie.xyz.ref
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Time step: 1 Sim. Time [au] 10.00
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H 0.75684348E+00 -0.47179770E+00 0.00000000E+00
H -0.75684348E+00 -0.47179770E+00 0.00000000E+00
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Time step: 1 Sim. Time [au] 10.00
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O 0.00000000E+00 0.11796495E+00 0.00000000E+00
H 0.75678478E+00 -0.47172184E+00 0.00000000E+00
H -0.75678478E+00 -0.47172184E+00 0.00000000E+00
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H 0.75676522E+00 -0.47169655E+00 0.00000000E+00
H -0.75676522E+00 -0.47169655E+00 0.00000000E+00
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H 0.75678478E+00 -0.47172184E+00 0.00000000E+00
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10 changes: 5 additions & 5 deletions tests/TERAPI-REMD/movie.xyz.00.ref
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10 changes: 5 additions & 5 deletions tests/TERAPI-REMD/movie.xyz.01.ref
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Time step: 2 Sim. Time [au] 80.00
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Time step: 4 Sim. Time [au] 160.00
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10 changes: 5 additions & 5 deletions tests/TERAPI-REMD/movie.xyz.02.ref
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Time step: 2 Sim. Time [au] 80.00
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O 0.92812777E-01 0.11747823E+00 0.41025860E-02
H 0.80508928E+00 -0.50388597E+00 0.11035319E-02
H -0.70645428E+00 -0.43740805E+00 -0.39201150E-01
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Time step: 3 Sim. Time [au] 120.00
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O 0.90247888E-01 0.11488687E+00 0.92785229E-02
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O 0.91239487E-02 0.11004395E+00 0.89992647E-02
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O 0.15667263E-01 0.10694113E+00 0.11996166E-01
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4 changes: 2 additions & 2 deletions tests/TERAPI-SH-S0/movie.xyz.ref
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O 0.00000000E+00 0.11759214E+00 0.00000000E+00
H 0.75449565E+00 -0.46876320E+00 0.00000000E+00
H -0.75449565E+00 -0.46876320E+00 0.00000000E+00
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Time step: 2 Sim. Time [au] 80.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 80.00
O 0.00000000E+00 0.11651634E+00 0.00000000E+00
H 0.74832564E+00 -0.46022569E+00 0.00000000E+00
H -0.74832564E+00 -0.46022569E+00 0.00000000E+00

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