Input 05-time_propagation.06-td_fast_md.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 1] |
-3.791009280177374e+01 |
-3.791009280177380e+01 |
1.900000000000000e-12 |
5.684341886080801e-14 |
PASS |
| Energy [step 5] |
-3.790974154516928e+01 |
-3.790974154516920e+01 |
2.000000000000000e-13 |
-8.526512829121202e-14 |
PASS |
| Energy [step 10] |
-3.790950309455626e+01 |
-3.790950309455620e+01 |
1.900000000000000e-12 |
-6.394884621840902e-14 |
PASS |
| Energy [step 15] |
-3.790933797735691e+01 |
-3.790933797735690e+01 |
1.900000000000000e-12 |
-1.421085471520200e-14 |
PASS |
| Energy [step 20] |
-3.790917483206944e+01 |
-3.790917483206940e+01 |
1.900000000000000e-12 |
-4.263256414560601e-14 |
PASS |
| Forces [step 1] |
-1.422367890291021e-02 |
-1.422367890290800e-02 |
2.910000000000000e-14 |
-2.208302984918475e-15 |
PASS |
| Forces [step 5] |
-7.618874990413804e-03 |
-7.618874990413800e-03 |
2.500000000000000e-14 |
-4.336808689942018e-18 |
PASS |
| Forces [step 10] |
-9.391687584811903e-03 |
-9.391687584811126e-03 |
2.300000000000000e-14 |
-7.771561172376096e-16 |
PASS |
| Forces [step 15] |
-1.049280232292271e-02 |
-1.049280232292293e-02 |
2.660000000000000e-14 |
2.185751579730777e-16 |
PASS |
| Forces [step 20] |
-9.513371027088047e-03 |
-9.513371027100001e-03 |
4.760000000000000e-12 |
1.195397947295618e-14 |
PASS |