Input 30-local_multipoles.03-multipoles_restart.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_intel-2023a_serial

Matches

Name Value Reference Precision Difference Status
C - Start Arrow 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
C - End Arrow 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
H1 - Start Arrow 4.957190000000000e-01 4.957190000000000e-01 2.480000000000000e-05 0.000000000000000e+00 PASS
H1 - End Arrow 8.899220000000000e-01 8.899220000000000e-01 4.450000000000000e-05 0.000000000000000e+00 PASS
H3 - Start Arrow 6.462280000000000e-01 6.462280000000000e-01 3.230000000000000e-05 0.000000000000000e+00 PASS
H3 - End Arrow 7.394130000000000e-01 7.394130000000000e-01 3.700000000000000e-05 0.000000000000000e+00 PASS
Restart ld 6.000000000000000e+00 6.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
C - Restart shape 9.000000000000000e+00 9.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
H1 - Restart shape 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
H2 - Restart shape 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
H3 - Restart shape 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
H4 - Restart shape 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
C Electrons 4.268876175113512e+00 4.268876175113510e+00 9.800000000000000e-14 1.776356839400250e-15 PASS
C Multipole x 3.988476539069087e-16 0.000000000000000e+00 1.000000000000000e-13 3.988476539069087e-16 PASS
C Multipole y -4.555513454161445e-17 0.000000000000000e+00 1.000000000000000e-13 -4.555513454161445e-17 PASS
C Multipole z 8.971161510029167e-16 0.000000000000000e+00 1.000000000000000e-13 8.971161510029167e-16 PASS
H1 Electrons 1.853378625135803e+00 1.853378625135800e+00 9.270000000000000e-13 2.886579864025407e-15 PASS
H1 Multipole x 3.942030529108280e-01 3.942030529108260e-01 1.970000000000000e-14 1.942890293094024e-15 PASS
H1 Multipole y 3.942030529108280e-01 3.942030529108260e-01 1.970000000000000e-14 1.942890293094024e-15 PASS
H1 Multipole z 3.942030529108289e-01 3.942030529108260e-01 1.970000000000000e-14 2.886579864025407e-15 PASS
H2 Electrons 1.853378625135803e+00 1.853378625135800e+00 9.270000000000000e-13 3.108624468950438e-15 PASS
H2 Multipole x -3.942030529108280e-01 -3.942030529108270e-01 1.970000000000000e-14 -9.436895709313831e-16 PASS
H2 Multipole y -3.942030529108287e-01 -3.942030529108270e-01 1.970000000000000e-14 -1.720845688168993e-15 PASS
H2 Multipole z 3.942030529108283e-01 3.942030529108260e-01 1.970000000000000e-14 2.275957200481571e-15 PASS
H3 Electrons 8.373541370224181e-01 8.373541370224170e-01 4.190000000000000e-14 1.110223024625157e-15 PASS
H3 Multipole x 9.318564596661141e-02 9.318564596661100e-02 4.660000000000000e-15 4.163336342344337e-16 PASS
H3 Multipole y -9.318564596661123e-02 -9.318564596661090e-02 4.660000000000000e-15 -3.330669073875470e-16 PASS
H3 Multipole z -9.318564596661118e-02 -9.318564596661090e-02 4.660000000000000e-15 -2.775557561562891e-16 PASS
H4 Electrons 7.458228542883109e-01 7.458228542883090e-01 3.730000000000000e-14 1.887379141862766e-15 PASS
H4 Multipole x -7.825277728029048e-02 -7.825277728028980e-02 3.910000000000000e-15 -6.800116025829084e-16 PASS
H4 Multipole y 6.902543299263622e-02 6.902543299263569e-02 2.000000000000000e-14 5.273559366969494e-16 PASS
H4 Multipole z -6.902543299263605e-02 -6.902543299263590e-02 3.450000000000000e-15 -1.526556658859590e-16 PASS
H2-4 Electrons 5.309982087168724e+00 5.309982087168730e+00 2.650000000000000e-13 -5.329070518200751e-15 PASS
H2-4 Multipole x -3.863555142688243e-01 -3.863555142688260e-01 1.930000000000000e-14 1.665334536937735e-15 PASS
H2-4 Multipole y -3.863555142688261e-01 -3.863555142688210e-01 1.930000000000000e-14 -5.162537064506978e-15 PASS
H2-4 Multipole z -3.863555142688248e-01 -3.863555142688250e-01 1.930000000000000e-14 2.220446049250313e-16 PASS
H1 Start Arrow y 4.957190000000000e-01 4.957190000000000e-01 2.480000000000000e-05 0.000000000000000e+00 PASS
H1 Start Arrow z 4.957190000000000e-01 4.957190000000000e-01 2.480000000000000e-05 0.000000000000000e+00 PASS
H1 End Arrow y 8.899220000000000e-01 8.899220000000000e-01 4.450000000000000e-05 0.000000000000000e+00 PASS
H1 End Arrow z 8.899220000000000e-01 8.899220000000000e-01 4.450000000000000e-05 0.000000000000000e+00 PASS
H3 Start Arrow y -6.462280000000000e-01 -6.462280000000000e-01 3.230000000000000e-05 0.000000000000000e+00 PASS
H3 Start Arrow z -6.462280000000000e-01 -6.462280000000000e-01 3.230000000000000e-05 0.000000000000000e+00 PASS
H3 End Arrow y -7.394130000000000e-01 -7.394130000000000e-01 3.700000000000000e-05 0.000000000000000e+00 PASS
H3 End Arrow z -7.394130000000000e-01 -7.394130000000000e-01 3.700000000000000e-05 0.000000000000000e+00 PASS
H2-4 Start Arrow x -3.776200000000000e-02 -3.776200000000000e-02 1.890000000000000e-16 6.938893903907228e-18 PASS
H2-4 Start Arrow y -3.776200000000000e-02 -3.776200000000000e-02 1.890000000000000e-16 6.938893903907228e-18 PASS
H2-4 Start Arrow z -3.776200000000000e-02 -3.776200000000000e-02 1.890000000000000e-16 6.938893903907228e-18 PASS
H2-4 End Arrow x -4.241180000000000e-01 -4.241180000000000e-01 2.120000000000000e-05 0.000000000000000e+00 PASS
H2-4 End Arrow y -4.241180000000000e-01 -4.241180000000000e-01 2.120000000000000e-05 0.000000000000000e+00 PASS
H2-4 End Arrow z -4.241180000000000e-01 -4.241180000000000e-01 2.120000000000000e-05 0.000000000000000e+00 PASS
H2-4 Restart shape 3.000000000000000e+00 3.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
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