If I understand correctly: vdw-DF4 and optB86b-vdW are the same; there
are two implementations of Becke 86, one in b86b and one in becke86b;
two implementation of optimized Becke 86, one in pbex and one in b86b.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10838 c92efa57-630b-4861-b058-cf58834340f0
space at the beginning of "pseudo_dir" was causing a funny MD5 hash,
because C function fopen didin't like it and couldn't open the file
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9979 c92efa57-630b-4861-b058-cf58834340f0
as an argument instead of reading it from command line. Input file name is
read instead from command line at startup by mp_startup.
2) Removed #ifdef __MPI before mp_startup (command line must be read in serial
execution as well)
3) Replaced calls to lower-level routines read_namelists, read_cards etc by a
call to read_input_file in NEB
4) Unused routines removed
Note that the above changes affect only pw.x, cp.x, neb.x; in all other cases,
mp_startup is not executed in serial case (will be fixed sooner or later) and
the command line is still read (by a different routine) at a later stage.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9919 c92efa57-630b-4861-b058-cf58834340f0
declared as external; a file is accepted as xml if it ends with .xml
or .XML. What is the usage of "attr" by the way?
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9865 c92efa57-630b-4861-b058-cf58834340f0
a few shorthands (-i, -ni, -nk, -nb, -nt, -nd) with obvious meaning and updated
the documentation. The old syntax will still work. Cleanup of routines catching
command-line options. More serious cleanup of the entire stuff is anyway needed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9819 c92efa57-630b-4861-b058-cf58834340f0
number of grid point (still commented out). I think we should figure
out which integration routine is the best and stick to it: there are
two simpson-style routines that yield slightly different results
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9416 c92efa57-630b-4861-b058-cf58834340f0
factor added to potinit. For some obscure reason this produces a worse
starting point in the current metaGGA tests. M06L is numerically very
unstable: there is still something to be understood about the correct
implementation of metaGGA
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8993 c92efa57-630b-4861-b058-cf58834340f0
because the way ns occupancies are written to file is very questionable
and should be reconsidered. Cleanup: set_hubbard_l merged and moved to flib/
There are still incompatibilities between PW and CP data (e.g. wfcs
in LSDA case cannot be read), and there will ever be until all I/O
routines are completely merged (and not partially as they are now)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8656 c92efa57-630b-4861-b058-cf58834340f0
The "corrected' version is likely sub-optimal, but it shouldn't make such a
big difference in practical calculations. Subtraction of isostatic pressure
from stress moved out of the stress subroutine. Note that the call to the
stress routine has changed (it has an argument now; since it is called by
pwscf.f90 only, not a big deal)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7888 c92efa57-630b-4861-b058-cf58834340f0
ibrav=12 produces lattice vectors with b tilted axis and c unique axis.
This is the most common choice in crystallography. Documentation updated.
Untested.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7876 c92efa57-630b-4861-b058-cf58834340f0
giannozz