Input 30-local_multipoles.03-multipoles_restart.inp

Commits > Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 > Run spack_intel-2022a_serial_omp

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 4.268876175113515e+00 4.268876175113510e+00 9.800000000000000e-14 5.329070518200751e-15 PASS
C Multipole x 1.025414874891858e-15 0.000000000000000e+00 1.000000000000000e-13 1.025414874891858e-15 PASS
C Multipole y -3.304136956391034e-16 0.000000000000000e+00 1.000000000000000e-13 -3.304136956391034e-16 PASS
C Multipole z 3.075358945223902e-16 0.000000000000000e+00 1.000000000000000e-13 3.075358945223902e-16 PASS
H1 Electrons 1.853378625135803e+00 1.853378625135800e+00 9.270000000000000e-13 3.330669073875470e-15 PASS
H1 Multipole x 3.942030529108279e-01 3.942030529108260e-01 1.970000000000000e-14 1.831867990631508e-15 PASS
H1 Multipole y 3.942030529108277e-01 3.942030529108260e-01 1.970000000000000e-14 1.665334536937735e-15 PASS
H1 Multipole z 3.942030529108284e-01 3.942030529108260e-01 1.970000000000000e-14 2.386979502944087e-15 PASS
H2 Electrons 1.853378625135804e+00 1.853378625135800e+00 9.270000000000000e-13 3.996802888650564e-15 PASS
H2 Multipole x -3.942030529108287e-01 -3.942030529108270e-01 1.970000000000000e-14 -1.720845688168993e-15 PASS
H2 Multipole y -3.942030529108300e-01 -3.942030529108270e-01 1.970000000000000e-14 -2.942091015256665e-15 PASS
H2 Multipole z 3.942030529108290e-01 3.942030529108260e-01 1.970000000000000e-14 2.997602166487923e-15 PASS
H3 Electrons 8.373541370224173e-01 8.373541370224170e-01 4.190000000000000e-14 3.330669073875470e-16 PASS
H3 Multipole x 9.318564596661141e-02 9.318564596661100e-02 4.660000000000000e-15 4.163336342344337e-16 PASS
H3 Multipole y -9.318564596661118e-02 -9.318564596661090e-02 4.660000000000000e-15 -2.775557561562891e-16 PASS
H3 Multipole z -9.318564596661112e-02 -9.318564596661090e-02 4.660000000000000e-15 -2.220446049250313e-16 PASS
H4 Electrons 7.458228542883121e-01 7.458228542883090e-01 3.730000000000000e-14 3.108624468950438e-15 PASS
H4 Multipole x -7.825277728029059e-02 -7.825277728028980e-02 3.910000000000000e-15 -7.910339050454240e-16 PASS
H4 Multipole y 6.902543299263664e-02 6.902543299263569e-02 2.000000000000000e-14 9.436895709313831e-16 PASS
H4 Multipole z -6.902543299263640e-02 -6.902543299263590e-02 3.450000000000000e-15 -4.996003610813204e-16 PASS
H2-4 Electrons 5.309982087168729e+00 5.309982087168730e+00 2.650000000000000e-13 -8.881784197001252e-16 PASS
H2-4 Multipole x -3.863555142688239e-01 -3.863555142688260e-01 1.930000000000000e-14 2.053912595556540e-15 PASS
H2-4 Multipole y -3.863555142688295e-01 -3.863555142688210e-01 1.930000000000000e-14 -8.493206138382448e-15 PASS
H2-4 Multipole z -3.863555142688254e-01 -3.863555142688250e-01 1.930000000000000e-14 -3.885780586188048e-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
Compare to other inputs