Commit Graph

9 Commits

Author SHA1 Message Date
giannozz 5aca8396b1 1) no need to write k+G vectors if wavefunctions are not collected
2) option disk_io='none' implemented (sort of)
3) no need to write Ef for each k-point
4) Documentation updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3846 c92efa57-630b-4861-b058-cf58834340f0
2007-03-14 09:47:57 +00:00
giannozz 6f8c1fbe53 reduce_io (logical) replaced by io_level (integer)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3810 c92efa57-630b-4861-b058-cf58834340f0
2007-02-22 11:22:57 +00:00
giannozz 0a862b7402 Added possibility (not yet activated) of keeping wavefunctions in memory.
File buffers.f90 contains replacements - with different names and syntax -
for diropn (open_buffer) and davcio (get_buffer, save_buffer). If you have
better names, please go ahead. Works for a single buffer right now.

Pitfalls: nwordwfc is now defined as the number of complex words, no longer
of real words, but only in PW/, so mixing routines from PW with routines from
other codes may run into trouble (although I didn't see any side effect).
Restart may no longer work in some specific cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3800 c92efa57-630b-4861-b058-cf58834340f0
2007-02-21 13:01:31 +00:00
giannozz f4b24be5e8 I/O reduction for non-scf and electric-field calculations.
I am not especially happy with the way it is achieved but
couldn't find anything better.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3764 c92efa57-630b-4861-b058-cf58834340f0
2007-02-08 11:59:13 +00:00
giannozz 22ca087cb8 Some more cleaning
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3739 c92efa57-630b-4861-b058-cf58834340f0
2007-02-02 14:29:28 +00:00
giannozz fd20ba3bde Printout of Kohn-Sham eigenvalues for both the scf and the non-scf case
extracted and called as a separate routine. There should be no changes
in the output. This is just a cosmetic step to 1) reduce the size of some
routines performing (too) many tasks, and 2) to avoid having two pieces
of code doing basically the same task. More to come.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3726 c92efa57-630b-4861-b058-cf58834340f0
2007-01-30 17:01:47 +00:00
giannozz bd6b07f386 Calculation of weights and Fermi energies is extracted from sum_band
and performed by a separate subroutine (weights).
More uniform behaviour of scf and non-scf case; some unneeded calls
(ppolreduce, sum_band) removed.
Subroutine punch minimized (should be removed)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3721 c92efa57-630b-4861-b058-cf58834340f0
2007-01-29 10:40:07 +00:00
giannozz 1dfe3b13c0 Minor cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3712 c92efa57-630b-4861-b058-cf58834340f0
2007-01-24 17:22:38 +00:00
giannozz 17bb64fd14 Minor cleanup: v(0) calculated together with v; non_scf routine
put into a separate file


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3707 c92efa57-630b-4861-b058-cf58834340f0
2007-01-23 17:31:15 +00:00