Fix vexx_gamma_gpu when not using band groups (bug in !1812)
In !1812 (merged) I changed
COMPLEX(DP) :: psi(lda*npol,m)
COMPLEX(DP) :: hpsi(lda*npol,m)
to
COMPLEX(DP) :: psi(lda*npol,max_ibands)
COMPLEX(DP) :: hpsi(lda*npol,max_ibands)
in vexx_gamma_gpu, which fixes EXX + GPU + band groups. However it breaks the case where band group parallelization is not used, as I incorrectly assumed that max_ibands == m
when there's only one band group. As a matter of fact max_ibands == m+2
, which isn't a good design IMHO.
Now the above two lines are changed to
COMPLEX(DP) :: psi(:,:)
COMPLEX(DP) :: hpsi(:,:)
This is consistent with vexx_k_gpu and is passing the tests in the test-suite folder.