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 |
7.105427357601002e-15 |
PASS |
| Energy [step 5] |
-3.790974154516925e+01 |
-3.790974154516920e+01 |
2.000000000000000e-13 |
-5.684341886080801e-14 |
PASS |
| Energy [step 10] |
-3.790950309455624e+01 |
-3.790950309455620e+01 |
1.900000000000000e-12 |
-3.552713678800501e-14 |
PASS |
| Energy [step 15] |
-3.790933797735690e+01 |
-3.790933797735690e+01 |
1.900000000000000e-12 |
0.000000000000000e+00 |
PASS |
| Energy [step 20] |
-3.790917483206945e+01 |
-3.790917483206940e+01 |
1.900000000000000e-12 |
-4.973799150320701e-14 |
PASS |
| Forces [step 1] |
-1.422367890290932e-02 |
-1.422367890290800e-02 |
2.910000000000000e-14 |
-1.320124565218350e-15 |
PASS |
| Forces [step 5] |
-7.618874990413138e-03 |
-7.618874990413800e-03 |
2.500000000000000e-14 |
6.617970060851519e-16 |
PASS |
| Forces [step 10] |
-9.391687584810127e-03 |
-9.391687584811126e-03 |
2.300000000000000e-14 |
9.992007221626409e-16 |
PASS |
| Forces [step 15] |
-1.049280232292182e-02 |
-1.049280232292293e-02 |
2.000000000000000e-14 |
1.106753577673203e-15 |
PASS |
| Forces [step 20] |
-9.513371027087603e-03 |
-9.513371027100001e-03 |
4.760000000000000e-12 |
1.239806868280624e-14 |
PASS |