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.
Table Of Contents
- F.A.Q.
- How can I get the AO density matrix?
- How can I get MO coefficients?
- How are density/Fock/... matrices blocked?
- Why do all routines end with “RETURN” before “END”?
- What are all the “Decks” before the subroutines good for?
- Can I use zgemm or do I have to use the module matrix_defop?
- I want my new module to be completely modular. Can I then use DIRAC infrastructure routines like QUIT or READT?