for a single k-point without reading or writing anything is now available.
The functionality of c_bands should remain the same (please check).
Obsolete non-collinear DIIS diagonalization routines removed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3683 c92efa57-630b-4861-b058-cf58834340f0
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
hdiag-e*sdiag is close to zero) used in cegterg. This
removes most of the warning messages when using Davidson
diagonalization. Although the overall performance (number of
h_psi performed) does not seem to change very much in small
tests, except pathological cases like ni.band.in in example1,
it should be wise to have a more stable preconditioning.
cegterg: use always GEMM instead of GEMV in the update.
electrons: in a relaxation run perform accurately the first
iteration after ionic move but reset the diagonalization
threshold according to the actual self-consistence for the
following ones.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@147 c92efa57-630b-4861-b058-cf58834340f0
giannozz