Input 05-time_propagation.06-td_fast_md.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 1] |
-3.791009280177394e+01 |
-3.791009280177380e+01 |
1.900000000000000e-12 |
-1.421085471520200e-13 |
PASS |
| Energy [step 5] |
-3.790974154516934e+01 |
-3.790974154516920e+01 |
2.000000000000000e-13 |
-1.421085471520200e-13 |
PASS |
| Energy [step 10] |
-3.790950309455621e+01 |
-3.790950309455620e+01 |
1.900000000000000e-12 |
-1.421085471520200e-14 |
PASS |
| Energy [step 15] |
-3.790933797735698e+01 |
-3.790933797735690e+01 |
1.900000000000000e-12 |
-8.526512829121202e-14 |
PASS |
| Energy [step 20] |
-3.790917483206946e+01 |
-3.790917483206940e+01 |
1.900000000000000e-12 |
-6.394884621840902e-14 |
PASS |
| Forces [step 1] |
-1.422367890291265e-02 |
-1.422367890290800e-02 |
2.910000000000000e-14 |
-4.650793639093820e-15 |
PASS |
| Forces [step 5] |
-7.618874990417579e-03 |
-7.618874990413800e-03 |
2.500000000000000e-14 |
-3.779095092415474e-15 |
PASS |
| Forces [step 10] |
-9.391687584813235e-03 |
-9.391687584811126e-03 |
2.300000000000000e-14 |
-2.109423746787797e-15 |
PASS |
| Forces [step 15] |
-1.049280232292693e-02 |
-1.049280232292293e-02 |
2.000000000000000e-14 |
-4.000272335602517e-15 |
PASS |
| Forces [step 20] |
-9.513371027084938e-03 |
-9.513371027100001e-03 |
4.760000000000000e-12 |
1.506260394190662e-14 |
PASS |