Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478500e+00 -2.002259026478495e+00 1.000000000000000e-04 -4.884981308350689e-15 PASS
Energy [step 100] -1.975208529592927e+00 -1.975208529592941e+00 1.000000000000000e-04 1.421085471520200e-14 PASS
Multipoles [step 0] -3.278536937542555e-15 4.218847493575595e-15 1.000000000000000e-04 -7.497384431118149e-15 PASS
Multipoles [step 100] -1.775880236283144e+00 -1.775880236283155e+00 1.000000000000000e-04 1.110223024625157e-14 PASS
Populations [step 0] 1.239174140996147e-34 0.000000000000000e+00 1.000000000000000e-04 1.239174140996147e-34 PASS
Populations [step 100] -1.723863675538923e-01 -1.723863675538920e-01 1.000000000000000e-04 -2.775557561562891e-16 PASS
Ionch [step 0] 9.999999999999999e-01 1.000000000000000e+00 1.000000000000000e-04 -1.110223024625157e-16 PASS
Ionch [step 100] 9.999999807596135e-01 1.000000000000000e+00 1.000000000000000e-04 -1.924038650624738e-08 PASS
Projections 1-1 [step 0] -1.113181989162665e-17 0.000000000000000e+00 1.000000000000000e-04 -1.113181989162665e-17 PASS
Projections 1-1 [step 100] 7.315214730048268e-02 7.315214730048247e-02 1.000000000000000e-04 2.081668171172169e-16 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] -4.189899295570232e-16 8.373663656771763e-17 1.000000000000000e-04 -5.027265661247408e-16 PASS
Compare to other inputs