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] |
-3.790974154516927e+01 |
-3.790974154516920e+01 |
2.000000000000000e-13 |
-7.105427357601002e-14 |
PASS |
| Energy [step 10] |
-3.790950309455625e+01 |
-3.790950309455620e+01 |
1.900000000000000e-12 |
-4.973799150320701e-14 |
PASS |
| Energy [step 15] |
-3.790933797735703e+01 |
-3.790933797735690e+01 |
1.900000000000000e-12 |
-1.278976924368180e-13 |
PASS |
| Energy [step 20] |
-3.790917483206952e+01 |
-3.790917483206940e+01 |
1.900000000000000e-12 |
-1.278976924368180e-13 |
PASS |
| Forces [step 1] |
-1.422367890290888e-02 |
-1.422367890290800e-02 |
2.910000000000000e-14 |
-8.760353553682876e-16 |
PASS |
| Forces [step 5] |
-7.618874990412250e-03 |
-7.618874990413800e-03 |
2.500000000000000e-14 |
1.549975425785277e-15 |
PASS |
| Forces [step 10] |
-9.391687584811681e-03 |
-9.391687584811126e-03 |
2.300000000000000e-14 |
-5.551115123125783e-16 |
PASS |
| Forces [step 15] |
-1.049280232292515e-02 |
-1.049280232292293e-02 |
2.000000000000000e-14 |
-2.223915496202267e-15 |
PASS |
| Forces [step 20] |
-9.513371027087381e-03 |
-9.513371027100001e-03 |
4.760000000000000e-12 |
1.262011328773127e-14 |
PASS |