Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2023a_serial_opt

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478494e+00 -2.002259026478495e+00 1.000000000000000e-04 8.881784197001252e-16 PASS
Energy [step 100] -1.975208529592925e+00 -1.975208529592941e+00 1.000000000000000e-04 1.598721155460225e-14 PASS
Multipoles [step 0] -9.497502449948925e-15 4.218847493575595e-15 1.000000000000000e-04 -1.371634994352452e-14 PASS
Multipoles [step 100] -1.775880236283153e+00 -1.775880236283155e+00 1.000000000000000e-04 1.998401444325282e-15 PASS
Populations [step 0] 9.045118766753793e-35 0.000000000000000e+00 1.000000000000000e-04 9.045118766753793e-35 PASS
Populations [step 100] -1.723863675538930e-01 -1.723863675538920e-01 1.000000000000000e-04 -9.714451465470120e-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] 9.510582929954290e-18 0.000000000000000e+00 1.000000000000000e-04 9.510582929954290e-18 PASS
Projections 1-1 [step 100] 7.315214730048142e-02 7.315214730048247e-02 1.000000000000000e-04 -1.054711873393899e-15 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] 9.988950341176024e-17 8.373663656771763e-17 1.000000000000000e-04 1.615286684404261e-17 PASS
Compare to other inputs