Commit Graph

6 Commits

Author SHA1 Message Date
giannozz 3cd50d0257 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
removed, a few REAL transformed into DBLE. Note that my previos statement
about REAL is overblown: REAl(C) is perfectly safe if C is a double precision
complex number. All changes should be safe.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5793 c92efa57-630b-4861-b058-cf58834340f0
2009-08-01 17:48:59 +00:00
dalcorso a2b5ab5e50 Minor partial cleanup. Many routines declared unused variables. Many others
could be cleaned.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5445 c92efa57-630b-4861-b058-cf58834340f0
2009-02-25 15:58:53 +00:00
giannozz 885410ba15 Some cleanup in the various diagonalization routines, h_psi and s_psi.
Note that both the electric enthalpy term and the noncollinear routines
are called by h_psi and s_psi. Changes should be harmless.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4470 c92efa57-630b-4861-b058-cf58834340f0
2007-11-22 21:28:22 +00:00
giannozz bdae2b6cb1 Cleanup of wavefunction initialization. Since I wasted two hours hunting
for a bug, before I realized that there were two copies of "gamma_only",
I wasted two more hours to iuse a single value of "gamma_only" (the one
oin control_flags).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
2007-11-22 14:23:04 +00:00
giannozz 1414be8bc9 Pool/k-points minor cleanup:
"nkstot" is always the total number of k-points, summed on all pools;
"nks" is defined only after pools are initialized and is the number of
k-points on the current pool. Previously there was some confusion due
to the redefinition of nks. It seems to work with no side effects, but
- it is untested for EXX
- the X phonon in Ni (example 2) does not work, but it doesn't seem
  to be related with this change

The commented lines in h_psi_meta made compilation fail on sp5.
How this was happening I don't know: it must be related to the
pre-processing of CMPLX (see include/f_defs,h). Maybe we should
get rid of it. In the meantime I removed the offending lines.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3787 c92efa57-630b-4861-b058-cf58834340f0
2007-02-15 15:05:01 +00:00
degironc 42a12efcc8 The Meta-GGA available on cp.x has been ported to pw.x: scf and forces,
while stress must still be done. So far, NC PP only.
SdG + Koichiro Umemoto


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3779 c92efa57-630b-4861-b058-cf58834340f0
2007-02-13 21:39:20 +00:00