Input 12-tddft-currents-to-maxwell.04-benzene-mxll-td-full-min-coup.inp

Commits > Commit b7dcc99023940be2b83de00317ffa33e598f3f55 > 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
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