Input 02-xc_2d.02-hf.inp

Commits > Commit 045d20dc05e1b42e239243cb04e8ce4d1aad770d > Run foss_cmake: [foss2023a-mpi, foss-full-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Hartree-Fock energy 3.718759800000000e-01 3.718757300000000e-01 1.000000000000000e-04 2.499999999794333e-07 PASS
Hartree-Fock exchange energy -6.700424400000000e-01 -6.700426400000000e-01 1.000000000000000e-04 2.000000000057511e-07 PASS
Hartree-Fock eigenvalues sum 1.314019700000000e+00 1.314019340000000e+00 1.000000000000000e-04 3.600000000325565e-07 PASS
Hartree-Fock kinetic energy 3.168834400000000e-01 3.168838500000000e-01 1.000000000000000e-04 -4.100000000062387e-07 PASS
Hartree-Fock external energy 4.529337000000000e-01 4.529334900000000e-01 1.000000000000000e-04 2.100000000004876e-07 PASS
Hartree-Fock eigenvalue 1 up 5.375140000000000e-01 5.375150000000000e-01 1.000000000000000e-04 -9.999999999177334e-07 PASS
Hartree-Fock eigenvalue 2 up 7.765050000000000e-01 7.765050000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
Hartree-Fock eigenvalue 1 dn 1.169397000000000e+00 1.169397000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Hartree-Fock eigenvalue 2 dn 1.224726000000000e+00 1.224726000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs