Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit 49118372ba86b967cc9f5fccbbf24835f53b10d7 > Run spack_foss-2023a_serial_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478494e+00 -2.002259026478495e+00 1.000000000000000e-04 1.332267629550188e-15 PASS
Energy [step 100] -1.975208529592940e+00 -1.975208529592941e+00 1.000000000000000e-04 1.332267629550188e-15 PASS
Multipoles [step 0] 1.929320187122522e-16 4.218847493575595e-15 1.000000000000000e-04 -4.025915474863343e-15 PASS
Multipoles [step 100] -1.775880236283143e+00 -1.775880236283155e+00 1.000000000000000e-04 1.176836406102666e-14 PASS
Populations [step 0] 1.222535075702704e-34 0.000000000000000e+00 1.000000000000000e-04 1.222535075702704e-34 PASS
Populations [step 100] -1.723863675538924e-01 -1.723863675538920e-01 1.000000000000000e-04 -4.440892098500626e-16 PASS
Ionch [step 0] 9.999999999999999e-01 1.000000000000000e+00 1.000000000000000e-04 -1.110223024625157e-16 PASS
Ionch [step 100] 9.999999807596133e-01 1.000000000000000e+00 1.000000000000000e-04 -1.924038672829198e-08 PASS
Projections 1-1 [step 0] 1.105683081042079e-17 0.000000000000000e+00 1.000000000000000e-04 1.105683081042079e-17 PASS
Projections 1-1 [step 100] 7.315214730048220e-02 7.315214730048247e-02 1.000000000000000e-04 -2.775557561562891e-16 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] 2.992067592691798e-16 8.373663656771763e-17 1.000000000000000e-04 2.154701227014621e-16 PASS
Compare to other inputs