Input 30-local_multipoles.02-multipoles.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2023a_mpi_opt

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 4.268876175113525e+00 4.268876175113510e+00 9.800000000000000e-14 1.509903313490213e-14 PASS
C Multipole x -2.690998702450300e-16 0.000000000000000e+00 1.000000000000000e-13 -2.690998702450300e-16 PASS
C Multipole y 1.726992097379410e-15 0.000000000000000e+00 1.000000000000000e-13 1.726992097379410e-15 PASS
C Multipole z 8.717507375902244e-16 0.000000000000000e+00 1.000000000000000e-13 8.717507375902244e-16 PASS
H1 Electrons 1.853378625135806e+00 1.853378625135800e+00 9.270000000000000e-13 5.995204332975845e-15 PASS
H1 Multipole x 3.942030529108310e-01 3.942030529108260e-01 1.970000000000000e-14 4.996003610813204e-15 PASS
H1 Multipole y 3.942030529108320e-01 3.942030529108260e-01 1.970000000000000e-14 5.939693181744587e-15 PASS
H1 Multipole z 3.942030529108315e-01 3.942030529108260e-01 1.970000000000000e-14 5.440092820663267e-15 PASS
H2 Electrons 1.853378625135807e+00 1.853378625135800e+00 9.270000000000000e-13 7.327471962526033e-15 PASS
H2 Multipole x -3.942030529108316e-01 -3.942030529108270e-01 1.970000000000000e-14 -4.551914400963142e-15 PASS
H2 Multipole y -3.942030529108318e-01 -3.942030529108270e-01 1.970000000000000e-14 -4.773959005888173e-15 PASS
H2 Multipole z 3.942030529108312e-01 3.942030529108260e-01 1.970000000000000e-14 5.218048215738236e-15 PASS
H3 Electrons 8.373541370224191e-01 8.373541370224170e-01 4.190000000000000e-14 2.109423746787797e-15 PASS
H3 Multipole x 9.318564596661218e-02 9.318564596661100e-02 4.660000000000000e-15 1.179611963664229e-15 PASS
H3 Multipole y -9.318564596661189e-02 -9.318564596661090e-02 4.660000000000000e-15 -9.853229343548264e-16 PASS
H3 Multipole z -9.318564596661194e-02 -9.318564596661090e-02 4.660000000000000e-15 -1.040834085586084e-15 PASS
H4 Electrons 7.458228542883100e-01 7.458228542883090e-01 3.730000000000000e-14 9.992007221626409e-16 PASS
H4 Multipole x -7.825277728029072e-02 -7.825277728028980e-02 3.910000000000000e-15 -9.159339953157541e-16 PASS
H4 Multipole y 6.902543299263664e-02 6.902543299263569e-02 2.000000000000000e-14 9.436895709313831e-16 PASS
H4 Multipole z -6.902543299263622e-02 -6.902543299263590e-02 3.450000000000000e-15 -3.191891195797325e-16 PASS
H2-4 Electrons 5.309982087168736e+00 5.309982087168730e+00 2.650000000000000e-13 6.217248937900877e-15 PASS
H2-4 Multipole x -3.863555142688290e-01 -3.863555142688260e-01 1.930000000000000e-14 -2.997602166487923e-15 PASS
H2-4 Multipole y -3.863555142688269e-01 -3.863555142688210e-01 1.930000000000000e-14 -5.884182030513330e-15 PASS
H2-4 Multipole z -3.863555142688287e-01 -3.863555142688250e-01 1.930000000000000e-14 -3.774758283725532e-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 0.000000000000000e+00 PASS
H2-4 Start Arrow y -3.776200000000000e-02 -3.776200000000000e-02 1.890000000000000e-16 0.000000000000000e+00 PASS
H2-4 Start Arrow z -3.776200000000000e-02 -3.776200000000000e-02 1.890000000000000e-16 0.000000000000000e+00 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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