Full CI

[shachar]

Hello developers,

Should the FCI option work? I don't see any related printout when I set it.

Do I understand correctly that it should take the initial orbitals and just solve for the CI and give me the CI vector and energy of the given orbital set?

Thanks in advance.

best,
Shachar

[mctdhb]

Dear Shachar,

FCI is basically operative, yes. If the Job_Type is set to 'FCI', either standard "Full CI" or Bose-Hubbard Hamiltonians can be treated.

What orbitals will be taken, depends on the input variable "Guess". If you set Guess to 'HAND', then the routine source/ini_guess_pot/Get_Initial_Orbitals.F will be executed to specify the orbitals of the initial guess, if Guess='BINR' ('DATA'), the program will restart with the orbitals in the PSI_bin file ( ASCII file with the filename you specified by Restart_Orbital_FileName) in the working directory.

After the initial guess' orbitals and coefficients are determined, a full CI computation is done -- that is, the coefficients are propagated in real or imaginary time.

Did that resolve your question?

Regards,
Axel