Input 05-time_propagation.06-td_fast_md.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 1] |
-3.791009280177389e+01 |
-3.791009280177380e+01 |
1.900000000000000e-12 |
-9.237055564881302e-14 |
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] |
-3.790933797735702e+01 |
-3.790933797735690e+01 |
1.900000000000000e-12 |
-1.207922650792170e-13 |
PASS |
| Energy [step 20] |
-3.790917483206949e+01 |
-3.790917483206940e+01 |
1.900000000000000e-12 |
-9.237055564881302e-14 |
PASS |
| Forces [step 1] |
-1.422367890291132e-02 |
-1.422367890290800e-02 |
1.860000000000000e-14 |
-3.318526009543632e-15 |
PASS |
| Forces [step 5] |
-7.618874990413360e-03 |
-7.618874990413800e-03 |
1.590000000000000e-14 |
4.397524011601206e-16 |
PASS |
| Forces [step 10] |
-9.391687584813013e-03 |
-9.391687584811126e-03 |
1.530000000000000e-14 |
-1.887379141862766e-15 |
PASS |
| Forces [step 15] |
-1.049280232292538e-02 |
-1.049280232292293e-02 |
1.910000000000000e-14 |
-2.445960101127298e-15 |
PASS |
| Forces [step 20] |
-9.513371027086714e-03 |
-9.513371027100001e-03 |
4.760000000000000e-12 |
1.328624710250637e-14 |
PASS |