Input 05-time_propagation.06-td_fast_md.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 1] |
-3.791009280177381e+01 |
-3.791009280177380e+01 |
1.900000000000000e-12 |
-1.421085471520200e-14 |
PASS |
| Energy [step 5] |
-3.790974154516930e+01 |
-3.790974154516920e+01 |
2.000000000000000e-13 |
-1.065814103640150e-13 |
PASS |
| Energy [step 10] |
-3.790950309455624e+01 |
-3.790950309455620e+01 |
1.900000000000000e-12 |
-4.263256414560601e-14 |
PASS |
| Energy [step 15] |
-3.790933797735691e+01 |
-3.790933797735690e+01 |
1.900000000000000e-12 |
-1.421085471520200e-14 |
PASS |
| Energy [step 20] |
-3.790917483206945e+01 |
-3.790917483206940e+01 |
1.900000000000000e-12 |
-5.684341886080801e-14 |
PASS |
| Forces [step 1] |
-1.422367890290821e-02 |
-1.422367890290800e-02 |
2.910000000000000e-14 |
-2.099015405931937e-16 |
PASS |
| Forces [step 5] |
-7.618874990412694e-03 |
-7.618874990413800e-03 |
2.500000000000000e-14 |
1.105886215935215e-15 |
PASS |
| Forces [step 10] |
-9.391687584812125e-03 |
-9.391687584811126e-03 |
2.300000000000000e-14 |
-9.992007221626409e-16 |
PASS |
| Forces [step 15] |
-1.049280232292382e-02 |
-1.049280232292293e-02 |
2.660000000000000e-14 |
-8.916478666520788e-16 |
PASS |
| Forces [step 20] |
-9.513371027087159e-03 |
-9.513371027100001e-03 |
4.760000000000000e-12 |
1.284215789265630e-14 |
PASS |