[Pw_forum] ambiguity in the pw2wannier.f90

[Javad hashemifar]

Dear developers of Espresso

When we compile the pwscf using pathf95 compiler and acml lapack and
blas libraries one error and one warning occurs.

The error is that the program doe not understand the some of the .dot.
and .times. operators in the bfgs_module.f90  these operators are
defined in the basic_algebra_routines.f90 and are used in the main
routine of the bfgs_module.f90 (USE basic_algebra_routines) but they
are not used in the SUBROUTINE gdiis_step() we found that it is
necessary to add (USE basic_algebra_routines) command to this
subroutine.

The warning is related to the pw2wannier.f90 code in which the
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))
During compilation a warning message appears due this inconsistency.
Could this problem lead to any wrong result during the use of this
code (pw2wannier.f90).

Javad Hashemifar



======================================
Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
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