[Q-e-developers] Undefined variables in espresso

[Vittorio Zecca]

You may reproduce the problems using a compiler with more debuggng
features like NAG nagfor or Lahey Fujitsu lfc.

I'll look at the fix for problem 5.

You may get away with undefined variables until the espresso
environment (fortran run time, compiler, shell) zeroes allocated
variables and zero is an acceptable initialization variable, but you
are living dangerously.

I have more problems:

8) example18: In CPLIB.f90 line 830 BEC is undefined. I zeroed BEC in
CPV/MAINVAR.f90 and DBEC in CPV/INIT_RUN.f90 after their allocation.
For prudence I zeroed also BEPHI, RHOR, VPOT, RHOS, RHOG, DRHOG, and
DRHOR.

9) example34: In VdW/CEGTERG.f90 line 306 CONV and EW are not
conformable, namely they have different shapes. To fix this one I put
EW(1:NVEC)

10) example34: in VdW/SOLVE _E.f90 line 157 ET_C and ET have different shapes.
What is the fix?

11) example18: In PTOOLKIT.f90 line 2517 A is undefined. I zeroed
BECDIAG in CPV/ENSEMBLE_DFT after its allocation, and I put
INTENT(INOUT) BECP in NL_BASE.f90

Can you confirm my findings and my fixes? What is the fix to problem 10?

Best regards
Vittorio Zecca