Input 05-time_propagation.06-td_fast_md.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 1] |
-3.791009280177399e+01 |
-3.791009280177380e+01 |
1.900000000000000e-12 |
-1.918465386552271e-13 |
PASS |
| Energy [step 5] |
-3.790974154516930e+01 |
-3.790974154516920e+01 |
2.000000000000000e-13 |
-9.947598300641403e-14 |
PASS |
| Energy [step 10] |
-3.790950309455625e+01 |
-3.790950309455620e+01 |
1.900000000000000e-12 |
-4.973799150320701e-14 |
PASS |
| Energy [step 15] |
-3.790933797735686e+01 |
-3.790933797735690e+01 |
1.900000000000000e-12 |
4.263256414560601e-14 |
PASS |
| Energy [step 20] |
-3.790917483206920e+01 |
-3.790917483206940e+01 |
1.900000000000000e-12 |
1.989519660128281e-13 |
PASS |
| Forces [step 1] |
-1.422367890290466e-02 |
-1.422367890292098e-02 |
3.190000000000000e-14 |
1.632374790894175e-14 |
PASS |
| Forces [step 5] |
-7.618874990406921e-03 |
-7.618874990413800e-03 |
4.420000000000000e-14 |
6.879045943986029e-15 |
PASS |
| Forces [step 10] |
-9.391687584798358e-03 |
-9.391687584811126e-03 |
3.720000000000000e-14 |
1.276756478318930e-14 |
PASS |
| Forces [step 15] |
-1.049280232292116e-02 |
-1.049280232292293e-02 |
3.980000000000000e-14 |
1.772887392448297e-15 |
PASS |
| Forces [step 20] |
-9.513371027078055e-03 |
-9.513371027100001e-03 |
4.760000000000000e-12 |
2.194598669458259e-14 |
PASS |