Input 12-tddft-currents-to-maxwell.04-benzene-mxll-td-full-min-coup.inp
Commits >
Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864102e+01 | -3.744578880864112e+01 | 3.740000000000000e-13 | 9.947598300641403e-14 | PASS |
| Benzene Energy [step 20] | -3.744565859608971e+01 | -3.744565859608992e+01 | 3.740000000000000e-13 | 2.060573933704291e-13 | PASS |
| Benzene Multipoles [step 0] | 5.978209147554571e-15 | 0.000000000000000e+00 | 2.540000000000000e-14 | 5.978209147554571e-15 | PASS |
| Benzene Multipoles [step 20] | -2.094606330453880e-02 | -2.094606330454323e-02 | 1.540000000000000e-14 | 4.427014310692812e-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] | 1.401724560682107e-06 | 1.401724560682102e-06 | 1.000000000000000e-19 | 4.446922973085077e-21 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.345583057679960e-05 | 9.344575717782821e-05 | 5.000000000000000e-07 | 1.007339897139811e-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] | 9.629186807741691e-09 | 9.629216431984570e-09 | 2.000000000000000e-10 | -2.962424287986199e-14 | PASS |
| Total current (x=-0.38, y= 0,z=0) [step 20] | 9.833495412001440e-05 | 9.833499753902589e-05 | 2.000000000000000e-10 | -4.341901149599106e-11 | PASS |