Hi,
I tried to generate a fcidump file. There is this kind of integrals
-3.30619617543562966944E+01 1 0 0 0
-4.80671943841030646638E+00 2 0 0 0
The one- and two-electron integrals, <i|h|j> and (ij|kl) are with e.g.,
1 1 1 1 and 1 1 0 0 indices. Which integral is for 1 0 0 0 index?
Thank you very much!
I am unfortunately not familiar with the fcidump format; however, it seems that the 1 0 0 0 integrals seem to be valid as they are the (10|00) integral which is quite valid. The one-electron and two-electron integrals have two and four indices, respectively.
The following tutorial may (or may not be) informative: https://github.com/psi4/psi4numpy/blob/master/Tutorials/03_Hartree-Fock/3a_restricted-hartree-fock.ipynb