Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478492e+00 -2.002259026478495e+00 1.000000000000000e-04 3.108624468950438e-15 PASS
Energy [step 100] -1.975208529592941e+00 -1.975208529592941e+00 1.000000000000000e-04 6.661338147750939e-16 PASS
Multipoles [step 0] -4.996003610813204e-16 4.218847493575595e-15 1.000000000000000e-04 -4.718447854656915e-15 PASS
Multipoles [step 100] -1.775880236283141e+00 -1.775880236283155e+00 1.000000000000000e-04 1.376676550535194e-14 PASS
Populations [step 0] 9.750020343460382e-34 0.000000000000000e+00 1.000000000000000e-04 9.750020343460382e-34 PASS
Populations [step 100] -1.723863675538938e-01 -1.723863675538920e-01 1.000000000000000e-04 -1.831867990631508e-15 PASS
Ionch [step 0] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 2.220446049250313e-16 PASS
Ionch [step 100] 9.999999807596135e-01 1.000000000000000e+00 1.000000000000000e-04 -1.924038650624738e-08 PASS
Projections 1-1 [step 0] 3.122502256758253e-17 0.000000000000000e+00 1.000000000000000e-04 3.122502256758253e-17 PASS
Projections 1-1 [step 100] 7.315214730048061e-02 7.315214730048247e-02 1.000000000000000e-04 -1.859623566247137e-15 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] -7.112366251504909e-16 8.373663656771763e-17 1.000000000000000e-04 -7.949732617182086e-16 PASS
Compare to other inputs