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] |
-3.790974154516931e+01 |
-3.790974154516920e+01 |
2.000000000000000e-13 |
-1.136868377216160e-13 |
PASS |
| Energy [step 10] |
-3.790950309455622e+01 |
-3.790950309455620e+01 |
1.900000000000000e-12 |
-2.131628207280301e-14 |
PASS |
| Energy [step 15] |
-3.790933797735703e+01 |
-3.790933797735690e+01 |
1.900000000000000e-12 |
-1.278976924368180e-13 |
PASS |
| Energy [step 20] |
-3.790917483206941e+01 |
-3.790917483206940e+01 |
1.900000000000000e-12 |
-1.421085471520200e-14 |
PASS |
| Forces [step 1] |
-1.422367890291709e-02 |
-1.422367890292098e-02 |
3.190000000000000e-14 |
3.889250033140002e-15 |
PASS |
| Forces [step 5] |
-7.618874990421132e-03 |
-7.618874990413800e-03 |
4.420000000000000e-14 |
-7.331808771215975e-15 |
PASS |
| Forces [step 10] |
-9.391687584816566e-03 |
-9.391687584811126e-03 |
3.720000000000000e-14 |
-5.440092820663267e-15 |
PASS |
| Forces [step 15] |
-1.049280232292693e-02 |
-1.049280232292293e-02 |
3.980000000000000e-14 |
-4.000272335602517e-15 |
PASS |
| Forces [step 20] |
-9.513371027087381e-03 |
-9.513371027100001e-03 |
4.760000000000000e-12 |
1.262011328773127e-14 |
PASS |