Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_intel-2023a_impi

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478502e+00 -2.002259026478495e+00 1.000000000000000e-04 -6.661338147750939e-15 PASS
Energy [step 100] -1.975208529592943e+00 -1.975208529592941e+00 1.000000000000000e-04 -1.998401444325282e-15 PASS
Multipoles [step 0] 1.235123114895487e-15 4.218847493575595e-15 1.000000000000000e-04 -2.983724378680108e-15 PASS
Multipoles [step 100] -1.775880236283139e+00 -1.775880236283155e+00 1.000000000000000e-04 1.643130076445232e-14 PASS
Populations [step 0] 1.083335593717820e-34 0.000000000000000e+00 1.000000000000000e-04 1.083335593717820e-34 PASS
Populations [step 100] -1.723863675538905e-01 -1.723863675538920e-01 1.000000000000000e-04 1.526556658859590e-15 PASS
Ionch [step 0] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ionch [step 100] 9.999999807596134e-01 1.000000000000000e+00 1.000000000000000e-04 -1.924038661726968e-08 PASS
Projections 1-1 [step 0] -1.040834085586084e-17 0.000000000000000e+00 1.000000000000000e-04 -1.040834085586084e-17 PASS
Projections 1-1 [step 100] 7.315214730048990e-02 7.315214730048247e-02 1.000000000000000e-04 7.424616477180734e-15 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] -1.734723475976807e-17 8.373663656771763e-17 1.000000000000000e-04 -1.010838713274857e-16 PASS
Compare to other inputs