Input of different versions of FCIDUMP module

1

Are these two input.dat equal?

molecule {
0 3
         N 0 0 0
         N 0 0 1.12079733
         }

set {
  basis cc-pVDZ
  reference     uhf
}
E, wfn = energy('scf', return_wfn=True)
fcidump(wfn)

and

import fcidump
# Equilibruim geometry
# 2.118 a_0 * 0.52917721067 A/a_0 = 1.12079733 A
molecule {
0 3
         N 0 0 0
         N 0 0 1.12079733
}
set {
    basis cc-pVDZ
    reference uhf
    integrals_file 'INTDUMP_n2_eqm_mult3'
}
energy('fcidump')
2

If by “equal”, you mean “generate the same contents for their FCIDUMP files,” they should be.

Have you seen otherwise?

1 Like
3

it’s very useful for me, thanks a lot

4

in fact, first input is for v1.6 and second is an old version, there’s FCIDUMP are not same (by compare_FCIDUMP), but this is just caused of version, not input, right?

5

That should be the case. If you’re using this for your own research, check yourself. The developers can be asked to investigate probable bugs, but not to do rigorous data checking for you.

6

I’m sorry for that, and thanks for your reply

7

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