Open-shell system input file, FCIDUMP

Hello,

I tried to simulate open-shell system, but BLOCK crashes on reading the FCIDUMP file.

For example, I want H2 molecule as open-shell. FCIDUMP file is exported as follows

&FCI NORB=   2,NELEC=   2,MS2= 1,
  ORBSYM=1,1,
  IUHF=.TRUE. ,
  ISYM=0,
/
 4.6190068036607312E-01   1   1   1   1
...
 2.0693987712918233E-01   4   4   4   4
...
-2.5214903899133018E-01   4   4   0   0
 4.3708714060572051E-01   0   0   0   0

it catches an exeption about wrong indexation in https://github.com/sanshar/StackBlock/blob/f95317b08043b7c531289576d59ad74a6d920741/input.C#L2714 because it creates matrix 2x2, since I have NORB=2 but not 4x4.

But, according to agreements NORB should define number of orbitals for one spin direction. In case of open shell the total number of spin orbitals will be 2*NORB.

IF I change it to 4 orbitals, I get the error

Initial HF occupancy guess: 1 0 0 0 1 0 0 0 
Checking input for errors
Orbital cannot have an irreducible representation of 0  with c1 symmetry

and we see, that the total number of orbitals became 8, so NORB=4 is multiplied somewhere by 2. What is wrong here?

Also, I found in the code that o searches for "IUHF", not for "UHF" in the FCIDUMP file.

Could you help to resolve these problems?

Thanks.

sanshar / StackBlock

Open-shell system input file, FCIDUMP #7