Input 01-propagators.04-etrs_lanczos.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 0] |
-1.060686608766760e+01 |
-1.060686608766762e+01 |
1.060000000000000e-13 |
1.776356839400250e-14 |
PASS |
| Energy [step 20] |
-1.060637200596972e+01 |
-1.060637200596971e+01 |
1.060000000000000e-13 |
-8.881784197001252e-15 |
PASS |
| Multipoles [step 0] |
4.267685692143329e-15 |
1.824331091466839e-16 |
4.490000000000000e-15 |
4.085252582996645e-15 |
PASS |
| Multipoles [step 20] |
-1.265864295118096e-01 |
-1.265864295118192e-01 |
4.360000000000000e-14 |
9.603429163007604e-15 |
PASS |
| Forces [step 0] |
8.537673799433643e-02 |
8.537673799433354e-02 |
1.250000000000000e-14 |
2.886579864025407e-15 |
PASS |
| Forces [step 20] |
7.967423673801033e-02 |
7.967423673803031e-02 |
4.640000000000000e-14 |
-1.998401444325282e-14 |
PASS |