Input 30-local_multipoles.03-multipoles_restart.inp

Commits > Commit e0b7240ece6c1278a2610f2d337090ca4d2c526d > Run spack_foss-2023a_valgrind

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 4.268876175113529e+00 4.268876175113510e+00 9.800000000000000e-14 1.865174681370263e-14 PASS
C Multipole x -2.240516228900738e-18 0.000000000000000e+00 1.000000000000000e-13 -2.240516228900738e-18 PASS
C Multipole y 2.352830005564271e-15 0.000000000000000e+00 1.000000000000000e-13 2.352830005564271e-15 PASS
C Multipole z 8.990964101002414e-16 0.000000000000000e+00 1.000000000000000e-13 8.990964101002414e-16 PASS
H1 Electrons 1.853378625135805e+00 1.853378625135800e+00 9.270000000000000e-13 5.329070518200751e-15 PASS
H1 Multipole x 3.942030529108317e-01 3.942030529108260e-01 1.970000000000000e-14 5.662137425588298e-15 PASS
H1 Multipole y 3.942030529108323e-01 3.942030529108260e-01 1.970000000000000e-14 6.272760089132134e-15 PASS
H1 Multipole z 3.942030529108324e-01 3.942030529108260e-01 1.970000000000000e-14 6.383782391594650e-15 PASS
H2 Electrons 1.853378625135806e+00 1.853378625135800e+00 9.270000000000000e-13 6.439293542825908e-15 PASS
H2 Multipole x -3.942030529108325e-01 -3.942030529108270e-01 1.970000000000000e-14 -5.495603971894525e-15 PASS
H2 Multipole y -3.942030529108324e-01 -3.942030529108270e-01 1.970000000000000e-14 -5.384581669432009e-15 PASS
H2 Multipole z 3.942030529108324e-01 3.942030529108260e-01 1.970000000000000e-14 6.383782391594650e-15 PASS
H3 Electrons 8.373541370224178e-01 8.373541370224170e-01 4.190000000000000e-14 7.771561172376096e-16 PASS
H3 Multipole x 9.318564596661241e-02 9.318564596661100e-02 4.660000000000000e-15 1.415534356397075e-15 PASS
H3 Multipole y -9.318564596661230e-02 -9.318564596661090e-02 4.660000000000000e-15 -1.401656568589260e-15 PASS
H3 Multipole z -9.318564596661230e-02 -9.318564596661090e-02 4.660000000000000e-15 -1.401656568589260e-15 PASS
H4 Electrons 7.458228542883099e-01 7.458228542883090e-01 3.730000000000000e-14 8.881784197001252e-16 PASS
H4 Multipole x -7.825277728029106e-02 -7.825277728028980e-02 3.910000000000000e-15 -1.262878690511116e-15 PASS
H4 Multipole y 6.902543299263669e-02 6.902543299263569e-02 2.000000000000000e-14 9.992007221626409e-16 PASS
H4 Multipole z -6.902543299263682e-02 -6.902543299263590e-02 3.450000000000000e-15 -9.159339953157541e-16 PASS
H2-4 Electrons 5.309982087168736e+00 5.309982087168730e+00 2.650000000000000e-13 6.217248937900877e-15 PASS
H2-4 Multipole x -3.863555142688297e-01 -3.863555142688260e-01 1.930000000000000e-14 -3.719247132494274e-15 PASS
H2-4 Multipole y -3.863555142688296e-01 -3.863555142688210e-01 1.930000000000000e-14 -8.604228440844963e-15 PASS
H2-4 Multipole z -3.863555142688297e-01 -3.863555142688250e-01 1.930000000000000e-14 -4.718447854656915e-15 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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