Input 12-tddft-currents-to-maxwell.04-benzene-mxll-td-full-min-coup.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_debug_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864105e+01 | -3.744578880864112e+01 | 3.740000000000000e-13 | 6.394884621840902e-14 | PASS |
| Benzene Energy [step 20] | -3.744565859608974e+01 | -3.744565859608992e+01 | 3.740000000000000e-13 | 1.847411112976260e-13 | PASS |
| Benzene Multipoles [step 0] | 6.887881240594797e-15 | 0.000000000000000e+00 | 2.540000000000000e-14 | 6.887881240594797e-15 | PASS |
| Benzene Multipoles [step 20] | -2.094606330453752e-02 | -2.094606330454323e-02 | 1.540000000000000e-14 | 5.707240235963695e-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] | 1.401724560682092e-06 | 1.401724560682102e-06 | 1.000000000000000e-19 | -1.016439536705160e-20 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.345583057668729e-05 | 9.344575717782821e-05 | 5.000000000000000e-07 | 1.007339885908832e-08 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | -2.963506002068330e-07 | -2.963839696133850e-07 | 2.000000000000000e-10 | 3.336940655196495e-11 | PASS |
| Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] | 9.629186807742759e-09 | 9.629216431984570e-09 | 2.000000000000000e-10 | -2.962424181114464e-14 | PASS |
| Total current (x=-0.38, y= 0,z=0) [step 20] | 9.833495411996080e-05 | 9.833499753902589e-05 | 2.000000000000000e-10 | -4.341906509623596e-11 | PASS |