[Pw_forum] ambiguity in the pw2wannier.f90

[Paolo Giannozzi]

On Feb 14, 2007, at 15:48 , Javad hashemifar wrote:

> we found that it is necessary to add (USE basic_algebra_routines)
> command to this subroutine.

it looks like a compiler bug. Module bfgs_module contains (in
the fortran-90 sense) subroutine bfgs that contains (as above)
subroutine gdiis_step. The basic_algebra_routines module is
used (in fortran-90 sense) in bfgs_module so it should propagate
to gdiis_step. Other compilers do not complain.

> [...] subroutine "find_mp_grid"  is defined without any argument
> and parenthesis but it is called with  two argument :
>    CALL find_mp_grid(kpt_latt,mp_grid(3))
> [...]
> Could this problem lead to any wrong result during the use of this
> code (pw2wannier.f90).

No: it would, if one called with no arguments a subroutine with two
arguments (maybe only if you actually use the arguments) but the
opposite shouldn't make any harm. It was anyway incorrect, so
so thank you for reporting this

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy