F.A.Q.

How can I get the AO density matrix?

Use subroutine DENMAT dirac/dirden.F.

How can I get MO coefficients?

Use subroutine REACMO_NO_WORK in dirac/dirgp.F.

How are density/Fock/… matrices blocked?

They are blocked according to NBBAS and IBBAS.

Why do all routines end with “RETURN” before “END”?

Most of the routines end with:

subroutine foo()
...
return
end

The “return” is redundant. Simply write “end” without “return”. To make it better, we recommend programmers to stick to the Fortran90/95 coding standards. So the structure of the routine shall be as:

subroutine foo()
...
end subroutine

What are all the “Decks” before the subroutines good for?

Historical reasons. They have no meaning today.

Can I use zgemm or do I have to use the module matrix_defop?

There is nothing wrong with zgemm. You can use either one - whichever you prefer.

I want my new module to be completely modular. Can I then use DIRAC infrastructure routines like QUIT or READT?

If you want to be 100% independent of the DIRAC infrastructure then you cannot use such routines.