Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.002259026478502e+00 | -2.002259026478495e+00 | 1.000000000000000e-04 | -6.661338147750939e-15 | PASS |
| Energy [step 100] | -1.975208529592943e+00 | -1.975208529592941e+00 | 1.000000000000000e-04 | -1.998401444325282e-15 | PASS |
| Multipoles [step 0] | 3.247402347028583e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -9.714451465470120e-16 | PASS |
| Multipoles [step 100] | -1.775880236283127e+00 | -1.775880236283155e+00 | 1.000000000000000e-04 | 2.775557561562891e-14 | PASS |
| Populations [step 0] | 1.083335593717820e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.083335593717820e-34 | PASS |
| Populations [step 100] | -1.723863675538905e-01 | -1.723863675538920e-01 | 1.000000000000000e-04 | 1.526556658859590e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ionch [step 100] | 9.999999807596134e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.924038661726968e-08 | PASS |
| Projections 1-1 [step 0] | -1.040834085586084e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | -1.040834085586084e-17 | PASS |
| Projections 1-1 [step 100] | 7.315214730048990e-02 | 7.315214730048247e-02 | 1.000000000000000e-04 | 7.424616477180734e-15 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -1.734723475976807e-17 | 8.373663656771763e-17 | 1.000000000000000e-04 | -1.010838713274857e-16 | PASS |