:orphan: 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.