Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit bb686499811dbfe67b92ca3aeb5b2659998636fa >
Run GCI_foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.002259026478492e+00 | -2.002259026478495e+00 | 1.000000000000000e-04 | 3.108624468950438e-15 | PASS |
| Energy [step 100] | -1.975208529592941e+00 | -1.975208529592941e+00 | 1.000000000000000e-04 | 6.661338147750939e-16 | PASS |
| Multipoles [step 0] | 2.192690473634684e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -2.026157019940911e-15 | PASS |
| Multipoles [step 100] | -1.775880236283130e+00 | -1.775880236283155e+00 | 1.000000000000000e-04 | 2.531308496145357e-14 | PASS |
| Populations [step 0] | 9.750020343460382e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 9.750020343460382e-34 | PASS |
| Populations [step 100] | -1.723863675538938e-01 | -1.723863675538920e-01 | 1.000000000000000e-04 | -1.831867990631508e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 2.220446049250313e-16 | PASS |
| Ionch [step 100] | 9.999999807596135e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.924038650624738e-08 | PASS |
| Projections 1-1 [step 0] | 3.122502256758253e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | 3.122502256758253e-17 | PASS |
| Projections 1-1 [step 100] | 7.315214730048061e-02 | 7.315214730048247e-02 | 1.000000000000000e-04 | -1.859623566247137e-15 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -7.112366251504909e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -7.949732617182086e-16 | PASS |