Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit 4ba99df89cd19114311b0fcb367f44d4f4e26fb8 > Run intel_mpi_autotools: [intel2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.013509098871795e+00 -2.013509098871892e+00 1.150000000000000e-13 9.681144774731365e-14 PASS
Energy [step 100] -1.989121104550116e+00 -1.989121104550150e+00 4.510000000000000e-14 3.419486915845482e-14 PASS
Multipoles [step 0] 3.552713678800501e-15 4.218847493575595e-15 1.000000000000000e-04 -6.661338147750939e-16 PASS
Multipoles [step 100] -1.612839439177016e+00 -1.612839439176902e+00 1.660000000000000e-13 -1.139088823265411e-13 PASS
Populations [step 0] 1.509929076399593e-31 0.000000000000000e+00 1.000000000000000e-04 1.509929076399593e-31 PASS
Populations [step 100] -1.748307636292341e-01 -1.748307636292393e-01 5.950000000000000e-13 5.190292640122607e-15 PASS
Ionch [step 0] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ionch [step 100] 9.999999796208360e-01 1.000000000000000e+00 1.000000000000000e-04 -2.037916402297668e-08 PASS
Projections 1-1 [step 0] -3.885780586188048e-16 0.000000000000000e+00 1.000000000000000e-04 -3.885780586188048e-16 PASS
Projections 1-1 [step 100] 5.184501854147283e-02 5.184501854148654e-02 2.760000000000000e-13 -1.371125435412068e-14 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] -1.731199818916229e-16 8.373663656771763e-17 1.000000000000000e-04 -2.568566184593406e-16 PASS
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