Input 05-time_propagation.06-td_fast_md.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 1] |
-3.791009280177400e+01 |
-3.791009280177380e+01 |
1.900000000000000e-12 |
-1.989519660128281e-13 |
PASS |
| Energy [step 5] |
-3.790974154516930e+01 |
-3.790974154516920e+01 |
2.000000000000000e-13 |
-9.947598300641403e-14 |
PASS |
| Energy [step 10] |
-3.790950309455624e+01 |
-3.790950309455620e+01 |
1.900000000000000e-12 |
-3.552713678800501e-14 |
PASS |
| Energy [step 15] |
-3.790933797735683e+01 |
-3.790933797735690e+01 |
1.900000000000000e-12 |
7.105427357601002e-14 |
PASS |
| Energy [step 20] |
-3.790917483206919e+01 |
-3.790917483206940e+01 |
1.900000000000000e-12 |
2.060573933704291e-13 |
PASS |
| Forces [step 1] |
-1.422367890292109e-02 |
-1.422367890290800e-02 |
2.910000000000000e-14 |
-1.308848862624501e-14 |
PASS |
| Forces [step 5] |
-7.618874990423130e-03 |
-7.618874990413800e-03 |
2.500000000000000e-14 |
-9.330210215541257e-15 |
PASS |
| Forces [step 10] |
-9.391687584815012e-03 |
-9.391687584811126e-03 |
2.300000000000000e-14 |
-3.885780586188048e-15 |
PASS |
| Forces [step 15] |
-1.049280232293937e-02 |
-1.049280232292293e-02 |
2.000000000000000e-14 |
-1.643477021140427e-14 |
PASS |
| Forces [step 20] |
-9.513371027095596e-03 |
-9.513371027100001e-03 |
4.760000000000000e-12 |
4.404462905505113e-15 |
PASS |