This variable is .true. when xq is gamma and only the gamma point is used
for k point sampling.
The symmetrization used in phcg.x has been imported in ph.x in the case
lgamma_gamma=.true..
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3288 c92efa57-630b-4861-b058-cf58834340f0
for small values of the arguments - it should be numericaly more stable
especially for high l - PLEASE CHECK
CVS: ----------------------------------------------------------------------
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3287 c92efa57-630b-4861-b058-cf58834340f0
processes. It was not working because pseudopotential files copied into the
data directory were not visible to all processors. Workaround (waiting for
a better solution): if such a situation arises, pseudopotential files are
read from the original "pseudo_dir" instead (which has to be written into
the restart file)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3285 c92efa57-630b-4861-b058-cf58834340f0
- configure updated for mkl v. 8.1
- added some explanation of the meaning of all variables to the
template make.sys.in
- configure.old and related documentation removed;
a short section in README.install explains what to do
- the (obsolete) case of ifc v.6 and earlier extracted from
configure and configure.old and confined in a single script
(ifcmods.sh)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3280 c92efa57-630b-4861-b058-cf58834340f0
Now wave functions array have only 2 indices everywhere, the first
for the plane waves, and the second for the electronic states.
When a spin calculation is performed the "spin up" states
are stored in the first "nupdwn(1)" columns of the wave functions
array, and the "spin down" states are stored in the second "nupdwn(2)"
columns of the same array.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3274 c92efa57-630b-4861-b058-cf58834340f0
some section was missing in data-file.xml (this is always true
for data-file.xml generated by CP)
- Now PP works with CP for many plot_nums ... still testing
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3272 c92efa57-630b-4861-b058-cf58834340f0
CP can now restart from PW , and PW (at gamma) can restart from CP.
In CP the following control keyword should be specified:
disk_io = 'high'
to save the charge density
In PW the following control keyword should be specified:
restart_mode='restart',
wf_collect = .true.
to save wfc
- an example will follow
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3270 c92efa57-630b-4861-b058-cf58834340f0
Now the input of v_of_rho is the charge density in both real and reciprocal
space (always available within the scf loop); the output is unchanged. This
permits to get rid of one FFT for the calculation of V-Hartree and one for the
calculation of V-XC (\nabla rhr in GGA). Array dimensions removed from the list
of arguments of several routines (they are read from the modules). Unused
variables removed.
2) mix_rho has been modified in order to mix only the fourier components of the
smooth part of the density. The FFTs in the local-TF preconditioning are done
using the coarse mesh (cft3s). The performance of the mixing is almost
unchanged, but the mixing itself is much cheaper. Cleanup of unused variables.
Please, check for posible side effects of these modifications.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3256 c92efa57-630b-4861-b058-cf58834340f0
giannozz