Input 30-local_multipoles.02-multipoles.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
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 | 4.268872115090711e+00 | 4.268872115090712e+00 | 4.270000000000000e-14 | -8.881784197001252e-16 | PASS |
| C Multipole x | -4.553321979907739e-16 | 0.000000000000000e+00 | 1.000000000000000e-13 | -4.553321979907739e-16 | PASS |
| C Multipole y | -5.753687767872563e-16 | 0.000000000000000e+00 | 1.000000000000000e-13 | -5.753687767872563e-16 | PASS |
| C Multipole z | -1.120592169563746e-15 | 0.000000000000000e+00 | 1.000000000000000e-13 | -1.120592169563746e-15 | PASS |
| H1 Electrons | 1.853378781759892e+00 | 1.853378781759888e+00 | 1.850000000000000e-14 | 3.996802888650564e-15 | PASS |
| H1 Multipole x | 3.942026147098409e-01 | 3.942026147098400e-01 | 1.970000000000000e-14 | 8.881784197001252e-16 | PASS |
| H1 Multipole y | 3.942026147098405e-01 | 3.942026147098392e-01 | 4.060000000000000e-15 | 1.332267629550188e-15 | PASS |
| H1 Multipole z | 3.942026147098405e-01 | 3.942026147098409e-01 | 3.940000000000000e-15 | -3.885780586188048e-16 | PASS |
| H2 Electrons | 1.853378781759889e+00 | 1.853378781759887e+00 | 1.850000000000000e-14 | 2.220446049250313e-15 | PASS |
| H2 Multipole x | -3.942026147098403e-01 | -3.942026147098388e-01 | 4.000000000000000e-15 | -1.498801083243961e-15 | PASS |
| H2 Multipole y | -3.942026147098396e-01 | -3.942026147098386e-01 | 3.940000000000000e-15 | -9.992007221626409e-16 | PASS |
| H2 Multipole z | 3.942026147098400e-01 | 3.942026147098392e-01 | 3.940000000000000e-15 | 7.771561172376096e-16 | PASS |
| H3 Electrons | 8.373546248914634e-01 | 8.373546248914600e-01 | 4.190000000000000e-14 | 3.441691376337985e-15 | PASS |
| H3 Multipole x | 9.318561053244787e-02 | 9.318561053244732e-02 | 1.180000000000000e-15 | 5.412337245047638e-16 | PASS |
| H3 Multipole y | -9.318561053244770e-02 | -9.318561053244724e-02 | 4.660000000000000e-15 | -4.579669976578771e-16 | PASS |
| H3 Multipole z | -9.318561053244787e-02 | -9.318561053244750e-02 | 9.320000000000000e-16 | -3.608224830031759e-16 | PASS |
| H4 Electrons | 7.458234688609182e-01 | 7.458234688609147e-01 | 7.460000000000001e-15 | 3.552713678800501e-15 | PASS |
| H4 Multipole x | -7.825282446882455e-02 | -7.825282446882423e-02 | 8.780000000000000e-16 | -3.191891195797325e-16 | PASS |
| H4 Multipole y | 6.902547572312524e-02 | 6.902547572312492e-02 | 7.480000000000000e-16 | 3.191891195797325e-16 | PASS |
| H4 Multipole z | -6.902547572312524e-02 | -6.902547572312492e-02 | 6.900000000000000e-16 | -3.191891195797325e-16 | PASS |
| H2-4 Electrons | 5.309982578973449e+00 | 5.309982578973448e+00 | 5.310000000000000e-14 | 1.776356839400250e-15 | PASS |
| H2-4 Multipole x | -3.863550779525433e-01 | -3.863550779525436e-01 | 4.340000000000000e-15 | 2.775557561562891e-16 | PASS |
| H2-4 Multipole y | -3.863550779525421e-01 | -3.863550779525424e-01 | 3.970000000000000e-15 | 2.775557561562891e-16 | PASS |
| H2-4 Multipole z | -3.863550779525424e-01 | -3.863550779525441e-01 | 3.860000000000000e-15 | 1.720845688168993e-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 | -3.776300000000000e-02 | -3.776300000000000e-02 | 3.780000000000000e-16 | 6.938893903907228e-18 | PASS |
| H2-4 Start Arrow y | -3.776300000000000e-02 | -3.776300000000000e-02 | 3.780000000000000e-16 | 6.938893903907228e-18 | PASS |
| H2-4 Start Arrow z | -3.776300000000000e-02 | -3.776300000000000e-02 | 3.780000000000000e-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 |