Input 05-time_propagation.06-td_fast_md.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 1] |
-3.791009280177391e+01 |
-3.791009280177380e+01 |
1.900000000000000e-12 |
-1.136868377216160e-13 |
PASS |
| Energy [step 5] |
-3.790974154516930e+01 |
-3.790974154516920e+01 |
2.000000000000000e-13 |
-9.947598300641403e-14 |
PASS |
| Energy [step 10] |
-3.790950309455623e+01 |
-3.790950309455620e+01 |
1.900000000000000e-12 |
-2.842170943040401e-14 |
PASS |
| Energy [step 15] |
-3.790933797735703e+01 |
-3.790933797735690e+01 |
1.900000000000000e-12 |
-1.278976924368180e-13 |
PASS |
| Energy [step 20] |
-3.790917483206949e+01 |
-3.790917483206940e+01 |
1.900000000000000e-12 |
-9.237055564881302e-14 |
PASS |
| Forces [step 1] |
-1.422367890291065e-02 |
-1.422367890290800e-02 |
2.910000000000000e-14 |
-2.652392194768538e-15 |
PASS |
| Forces [step 5] |
-7.618874990412472e-03 |
-7.618874990413800e-03 |
2.500000000000000e-14 |
1.327930820860246e-15 |
PASS |
| Forces [step 10] |
-9.391687584811459e-03 |
-9.391687584811126e-03 |
2.300000000000000e-14 |
-3.330669073875470e-16 |
PASS |
| Forces [step 15] |
-1.049280232292604e-02 |
-1.049280232292293e-02 |
2.660000000000000e-14 |
-3.112093915902392e-15 |
PASS |
| Forces [step 20] |
-9.513371027087159e-03 |
-9.513371027100001e-03 |
4.760000000000000e-12 |
1.284215789265630e-14 |
PASS |