Input 12-tddft-currents-to-maxwell.04-benzene-mxll-td-full-min-coup.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864100e+01 | -3.744578880864112e+01 | 3.740000000000000e-13 | 1.207922650792170e-13 | PASS |
| Benzene Energy [step 20] | -3.744565859608974e+01 | -3.744565859608992e+01 | 3.740000000000000e-13 | 1.776356839400250e-13 | PASS |
| Benzene Multipoles [step 0] | -3.842122168190644e-15 | 0.000000000000000e+00 | 2.540000000000000e-14 | -3.842122168190644e-15 | PASS |
| Benzene Multipoles [step 20] | -2.094606330454779e-02 | -2.094606330454323e-02 | 1.540000000000000e-14 | -4.562322741819003e-15 | PASS |
| Tot. Maxwell energy [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-12 | 0.000000000000000e+00 | PASS |
| Tot. Maxwell energy [step 300] | 1.401724560682009e-06 | 1.401724560682102e-06 | 1.000000000000000e-19 | -9.296186596115946e-20 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.345583057637649e-05 | 9.344575717782821e-05 | 5.000000000000000e-07 | 1.007339854828821e-08 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | -2.963506002068350e-07 | -2.963839696133850e-07 | 2.000000000000000e-10 | 3.336940654995324e-11 | PASS |
| Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] | 9.629186807743110e-09 | 9.629216431984570e-09 | 2.000000000000000e-10 | -2.962424146042006e-14 | PASS |
| Total current (x=-0.38, y= 0,z=0) [step 20] | 9.833495411998699e-05 | 9.833499753902589e-05 | 2.000000000000000e-10 | -4.341903889920097e-11 | PASS |