Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit f72050fe95608e153e1887ef05d1ad42dc082fde >
Run intel_omp_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871792e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 1.003641614261142e-13 | PASS |
| Energy [step 100] | -1.989121104550116e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 3.397282455352979e-14 | PASS |
| Multipoles [step 0] | -3.270410569336908e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -7.489258062912502e-15 | PASS |
| Multipoles [step 100] | -1.612839439177037e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.347810751894940e-13 | PASS |
| Populations [step 0] | 6.004477615520440e-35 | 0.000000000000000e+00 | 1.000000000000000e-04 | 6.004477615520440e-35 | PASS |
| Populations [step 100] | -1.748307636292345e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 4.773959005888173e-15 | PASS |
| Ionch [step 0] | 9.999999999999999e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.110223024625157e-16 | PASS |
| Ionch [step 100] | 9.999999796208360e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916402297668e-08 | PASS |
| Projections 1-1 [step 0] | -7.748856441772837e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | -7.748856441772837e-18 | PASS |
| Projections 1-1 [step 100] | 5.184501854147087e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -1.567496132892643e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 2.685188865236228e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 1.847822499559052e-16 | PASS |