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 |
1.421085471520200e-14 |
PASS |
| Energy [step 5] |
-3.790974154516920e+01 |
-3.790974154516920e+01 |
2.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Energy [step 10] |
-3.790950309455618e+01 |
-3.790950309455620e+01 |
1.900000000000000e-12 |
2.131628207280301e-14 |
PASS |
| Energy [step 15] |
-3.790933797735686e+01 |
-3.790933797735690e+01 |
1.900000000000000e-12 |
4.263256414560601e-14 |
PASS |
| Energy [step 20] |
-3.790917483206933e+01 |
-3.790917483206940e+01 |
1.900000000000000e-12 |
7.105427357601002e-14 |
PASS |
| Forces [step 1] |
-1.422367890291643e-02 |
-1.422367890290800e-02 |
2.910000000000000e-14 |
-8.425551922819352e-15 |
PASS |
| Forces [step 5] |
-7.618874990411140e-03 |
-7.618874990413800e-03 |
2.500000000000000e-14 |
2.660198450410434e-15 |
PASS |
| Forces [step 10] |
-9.391687584801467e-03 |
-9.391687584811126e-03 |
2.300000000000000e-14 |
9.658940314238862e-15 |
PASS |
| Forces [step 15] |
-1.049280232290584e-02 |
-1.049280232292293e-02 |
2.000000000000000e-14 |
1.709396513227546e-14 |
PASS |
| Forces [step 20] |
-9.513371027066508e-03 |
-9.513371027100001e-03 |
4.760000000000000e-12 |
3.349230615068421e-14 |
PASS |