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] |
-3.790974154516930e+01 |
-3.790974154516920e+01 |
2.000000000000000e-13 |
-1.065814103640150e-13 |
PASS |
| Energy [step 10] |
-3.790950309455617e+01 |
-3.790950309455620e+01 |
1.900000000000000e-12 |
2.842170943040401e-14 |
PASS |
| Energy [step 15] |
-3.790933797735702e+01 |
-3.790933797735690e+01 |
1.900000000000000e-12 |
-1.207922650792170e-13 |
PASS |
| Energy [step 20] |
-3.790917483206943e+01 |
-3.790917483206940e+01 |
1.900000000000000e-12 |
-3.552713678800501e-14 |
PASS |
| Forces [step 1] |
-1.422367890291532e-02 |
-1.422367890290800e-02 |
2.910000000000000e-14 |
-7.315328898194196e-15 |
PASS |
| Forces [step 5] |
-7.618874990419355e-03 |
-7.618874990413800e-03 |
2.500000000000000e-14 |
-5.555451931815725e-15 |
PASS |
| Forces [step 10] |
-9.391687584814123e-03 |
-9.391687584811126e-03 |
2.300000000000000e-14 |
-2.997602166487923e-15 |
PASS |
| Forces [step 15] |
-1.049280232292404e-02 |
-1.049280232292293e-02 |
2.000000000000000e-14 |
-1.113692471577110e-15 |
PASS |
| Forces [step 20] |
-9.513371027084938e-03 |
-9.513371027100001e-03 |
4.760000000000000e-12 |
1.506260394190662e-14 |
PASS |