Input 05-time_propagation.06-td_fast_md.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 1] |
-3.791009280177379e+01 |
-3.791009280177380e+01 |
1.900000000000000e-12 |
1.421085471520200e-14 |
PASS |
| Energy [step 5] |
-3.790974154516918e+01 |
-3.790974154516920e+01 |
2.000000000000000e-13 |
1.421085471520200e-14 |
PASS |
| Energy [step 10] |
-3.790950309455619e+01 |
-3.790950309455620e+01 |
1.900000000000000e-12 |
7.105427357601002e-15 |
PASS |
| Energy [step 15] |
-3.790933797735683e+01 |
-3.790933797735690e+01 |
1.900000000000000e-12 |
7.105427357601002e-14 |
PASS |
| Energy [step 20] |
-3.790917483206933e+01 |
-3.790917483206940e+01 |
1.900000000000000e-12 |
7.105427357601002e-14 |
PASS |
| Forces [step 1] |
-1.422367890290799e-02 |
-1.422367890290800e-02 |
2.910000000000000e-14 |
1.214306433183765e-17 |
PASS |
| Forces [step 5] |
-7.618874990405811e-03 |
-7.618874990413800e-03 |
2.500000000000000e-14 |
7.989268968611185e-15 |
PASS |
| Forces [step 10] |
-9.391687584800357e-03 |
-9.391687584811126e-03 |
2.300000000000000e-14 |
1.076916333886402e-14 |
PASS |
| Forces [step 15] |
-1.049280232290717e-02 |
-1.049280232292293e-02 |
2.000000000000000e-14 |
1.576169750272527e-14 |
PASS |
| Forces [step 20] |
-9.513371027066952e-03 |
-9.513371027100001e-03 |
4.760000000000000e-12 |
3.304821694083415e-14 |
PASS |