Bug in switch-off option for MRRR

[Alberto Garcia]

(Siesta-4.1-b1)

When the SCALAPACK version being used does not contain support for the MRRR method, compilation will fail with a message similar to the following:

rdiag_mrrr.o: In function `m_rdiag_mrrr_mp_rdiag_mrrr_':
/root/SW/siesta-4.1-b1/Src/rdiag_mrrr.F:(.text+0x109f): undefined reference to `pdsyevr_'
/root/SW/siesta-4.1-b1/Src/rdiag_mrrr.F:(.text+0x136f): undefined reference to `pdsyevr_’

The best course of action is to upgrade SCALAPCK, but if this is not possible, the pre-processor flag -DSIESTA__NO_MRRR can be added to FPP_FLAGS in the arch.make file to turn off this feature.

However, the code section enabled by -DSIESTA_NO_MRRR contains a syntax error (a missing 'CONTAINS' statement), and does not compile.

This behavior is seen at least with gfortran (other compilers might be more permissive)

[Alberto Garcia (albertog)]

The problem can be indeed fixed by adding a 'CONTAINS' statement in the dummy section enabled by the pre-processor flag. A patch is attached.

REMEMEBER that Siesta-4.1-b1 is in BETA stage. The stable version is 4.0.