energy¶
The values of the energy, the number of electrons, and the spin
obtained by the wave-number space UHF method
are outputted.
The filename is specified by the keyword energy in file.output section in the parameter file.
An example of the file is shown as follows.
Energy_Total = -5.88984624257707
Energy_Band = -0.9265413257740396
Energy_Coulomb = -4.963304916803031
NCond = 8.000000000000007
Sz = 3.2822430107160017e-07
File format¶
Energy_Total = [energy_total]Energy_Band = [energy_band]Energy_{type}= [energy_type]NCond = [ncond]Sz = [sz]
Parameters¶
[energy_total]Type : Float
Description : The value of the energy calculated from the eigenvectors obtained by the UHF mothod.
[energy_band]Type : Float
Description : The value of the energy derived only from the eigenvalues of the Hamiltonian obtained by the UHF method.
[energy_type]Type : Float
Description : The value of the energy calculated separately for each interaction type.
[ncond]Type : Float
Description : The expectation value of the total number of electrons denoted by \(\sum_{i}\langle n_{i}\rangle\).
[sz]Type : Float
Description : The expectation value of the \(z\) component of total spin \(S_z\) denoted by \(\sum_{i}\langle (n_{i\uparrow}-n_{i\downarrow})\rangle/2\).
