Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.002259026478500e+00 | -2.002259026478495e+00 | 1.000000000000000e-04 | -4.884981308350689e-15 | PASS |
| Energy [step 100] | -1.975208529592927e+00 | -1.975208529592941e+00 | 1.000000000000000e-04 | 1.421085471520200e-14 | PASS |
| Multipoles [step 0] | -4.206099498904925e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -8.424946992480521e-15 | PASS |
| Multipoles [step 100] | -1.775880236283135e+00 | -1.775880236283155e+00 | 1.000000000000000e-04 | 2.042810365310288e-14 | PASS |
| Populations [step 0] | 1.239174140996147e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.239174140996147e-34 | PASS |
| Populations [step 100] | -1.723863675538923e-01 | -1.723863675538920e-01 | 1.000000000000000e-04 | -2.775557561562891e-16 | PASS |
| Ionch [step 0] | 9.999999999999999e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.110223024625157e-16 | PASS |
| Ionch [step 100] | 9.999999807596135e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.924038650624738e-08 | PASS |
| Projections 1-1 [step 0] | -1.113181989162665e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | -1.113181989162665e-17 | PASS |
| Projections 1-1 [step 100] | 7.315214730048268e-02 | 7.315214730048247e-02 | 1.000000000000000e-04 | 2.081668171172169e-16 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -4.211413932430491e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -5.048780298107668e-16 | PASS |