Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_foss-2023a_serial

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478497e+00 -2.002259026478495e+00 1.000000000000000e-04 -1.776356839400250e-15 PASS
Energy [step 100] -1.975208529592927e+00 -1.975208529592941e+00 1.000000000000000e-04 1.465494392505207e-14 PASS
Multipoles [step 0] 1.765534574783862e-15 4.218847493575595e-15 1.000000000000000e-04 -2.453312918791733e-15 PASS
Multipoles [step 100] -1.775880236283144e+00 -1.775880236283155e+00 1.000000000000000e-04 1.110223024625157e-14 PASS
Populations [step 0] 4.978780558373092e-34 0.000000000000000e+00 1.000000000000000e-04 4.978780558373092e-34 PASS
Populations [step 100] -1.723863675538939e-01 -1.723863675538920e-01 1.000000000000000e-04 -1.942890293094024e-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] 2.231318121284612e-17 0.000000000000000e+00 1.000000000000000e-04 2.231318121284612e-17 PASS
Projections 1-1 [step 100] 7.315214730048045e-02 7.315214730048247e-02 1.000000000000000e-04 -2.026157019940911e-15 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] 1.156978539781214e-15 8.373663656771763e-17 1.000000000000000e-04 1.073241903213496e-15 PASS
Compare to other inputs