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Last change
on this file since 88bb6b was 878044, checked in by Frederik Heber <heber@…>, 15 years ago |
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Added (simple) regression tests for joiner and analyzer for heptan.
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-
Property mode
set to
100644
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File size:
1.7 KB
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| Rev | Line | |
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| [878044] | 1 | #Order Frag.No. Types mpqc calc compute gradient nuc rep one electron gradient overlap gradient two electron gradient contribution start thread stop thread setup vector density evals extrap fock accum aogmat start thread stop thread init pmax local data setup sum
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| 2 | 1 7 7.064439e-01 4.780876e-02 2.401372e-02 0.000000e+00 0.000000e+00 0.000000e+00 2.517986e-02 2.573529e-02 2.573529e-02 0.000000e+00 0.000000e+00 6.408346e-02 0.000000e+00 0.000000e+00 1.000000e+00 3.957382e-02 0.000000e+00 3.506098e-02 3.506098e-02 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
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| 3 | 2 13 9.882259e+00 4.063745e-01 2.212693e-01 0.000000e+00 2.400000e-01 0.000000e+00 2.176259e-01 2.132353e-01 2.132353e-01 0.000000e+00 5.000000e-01 5.648286e-01 0.000000e+00 1.000000e+00 2.000000e+00 3.789954e-01 0.000000e+00 3.673780e-01 3.658537e-01 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
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| 4 | 3 18 5.433254e+01 1.584064e+00 8.867925e-01 0.000000e+00 1.400000e+00 2.500000e+00 8.561151e-01 8.529412e-01 8.511029e-01 0.000000e+00 1.083333e+00 2.189270e+00 1.000000e-02 5.500000e+00 9.000000e+00 1.925419e+00 0.000000e+00 1.907012e+00 1.905488e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
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| 5 | 4 22 1.623445e+02 3.472510e+00 1.993139e+00 0.000000e+00 2.680000e+00 4.500000e+00 1.951439e+00 1.957721e+00 1.955882e+00 0.000000e+00 1.750000e+00 4.758569e+00 1.000000e-02 9.500000e+00 1.700000e+01 4.401826e+00 0.000000e+00 4.379573e+00 4.378049e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
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