Input 12-tddft-currents-to-maxwell.04-benzene-mxll-td-full-min-coup.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864097e+01 | -3.744578880864112e+01 | 3.740000000000000e-13 | 1.492139745096210e-13 | PASS |
| Benzene Energy [step 20] | -3.744565859608978e+01 | -3.744565859608992e+01 | 3.740000000000000e-13 | 1.421085471520200e-13 | PASS |
| Benzene Multipoles [step 0] | 1.111003115582031e-14 | 0.000000000000000e+00 | 2.540000000000000e-14 | 1.111003115582031e-14 | PASS |
| Benzene Multipoles [step 20] | -2.094606330453317e-02 | -2.094606330454323e-02 | 1.540000000000000e-14 | 1.006486560761743e-14 | PASS |
| Tot. Maxwell energy [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-12 | 0.000000000000000e+00 | PASS |
| Tot. Maxwell energy [step 300] | 1.401724560682068e-06 | 1.401724560682102e-06 | 1.000000000000000e-19 | -3.388131789017201e-20 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.345583057657479e-05 | 9.344575717782821e-05 | 5.000000000000000e-07 | 1.007339874658879e-08 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | -2.963506002068420e-07 | -2.963839696133850e-07 | 2.000000000000000e-10 | 3.336940654296522e-11 | PASS |
| Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] | 9.629186807743160e-09 | 9.629216431984570e-09 | 2.000000000000000e-10 | -2.962424141078922e-14 | PASS |
| Total current (x=-0.38, y= 0,z=0) [step 20] | 9.833495412002020e-05 | 9.833499753902589e-05 | 2.000000000000000e-10 | -4.341900569550944e-11 | PASS |