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] |
-3.790974154516928e+01 |
-3.790974154516920e+01 |
2.000000000000000e-13 |
-8.526512829121202e-14 |
PASS |
| Energy [step 10] |
-3.790950309455624e+01 |
-3.790950309455620e+01 |
1.900000000000000e-12 |
-3.552713678800501e-14 |
PASS |
| Energy [step 15] |
-3.790933797735703e+01 |
-3.790933797735690e+01 |
1.900000000000000e-12 |
-1.350031197944190e-13 |
PASS |
| Energy [step 20] |
-3.790917483206951e+01 |
-3.790917483206940e+01 |
1.900000000000000e-12 |
-1.136868377216160e-13 |
PASS |
| Forces [step 1] |
-1.422367890291287e-02 |
-1.422367890292098e-02 |
3.190000000000000e-14 |
8.108097526715596e-15 |
PASS |
| Forces [step 5] |
-7.618874990414470e-03 |
-7.618874990413800e-03 |
4.420000000000000e-14 |
-6.704706234650359e-16 |
PASS |
| Forces [step 10] |
-9.391687584813013e-03 |
-9.391687584811126e-03 |
3.720000000000000e-14 |
-1.887379141862766e-15 |
PASS |
| Forces [step 15] |
-1.049280232292915e-02 |
-1.049280232292293e-02 |
3.980000000000000e-14 |
-6.220718384852830e-15 |
PASS |
| Forces [step 20] |
-9.513371027090045e-03 |
-9.513371027100001e-03 |
4.760000000000000e-12 |
9.955578028630896e-15 |
PASS |