inappropriate references to input_parameters (PLEASE DO NOT REINTRODUCE THEM);
threshold for symmetry determination of bravais lattice was very small (approx
8 digits), increased a bit to approx. 6 digits
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8077 c92efa57-630b-4861-b058-cf58834340f0
satifactory, though. Routines cubicsym and hexsym merged into a single reoutine
set_sym_bl replacing the current one: there is no need to specify whether the
lattice is "cubic" or "hexagonal". Input variable symm_type will disappear (as)
soon (as I am sure that everything works)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8068 c92efa57-630b-4861-b058-cf58834340f0
The only variable used in all codes, "title", moved to a new module run_info
in Modules (it may in the furture contain more stuff).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8044 c92efa57-630b-4861-b058-cf58834340f0
Now all variables regarding real space grid, fft and
their parallelization are contained into the objects:
dfftp (dense grid)
dffts (smooth grid)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7973 c92efa57-630b-4861-b058-cf58834340f0
Further changes will follow in order to reduce dependencies and
duplicate variables (especially with dfft data structure)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7961 c92efa57-630b-4861-b058-cf58834340f0
now better served by calling routines like commutator_Hx_psi. Gamma point case added to
commutator_Hx_psi to facilitate this.
Testing shows gamma point results from turbo_lanczos.x
unaffected to within machione precision by this commit. K-point version looks fine to me, but
still hasnt been extensivly tested anyway.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7907 c92efa57-630b-4861-b058-cf58834340f0
longer. Not a big deal, but it must be fixed. Tentative solution:
keep track whether new values are read in yet another logical variable,
copy new values into internal variables if so, do not if not so. I hope
this is the good time...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7797 c92efa57-630b-4861-b058-cf58834340f0
dvscf_dir
that in the case of an electron-phonon calculation (elph=.true.)
sets the directory where to search the fildvscf
file. By default (dvscf_dir=' ') the program
looks in outdir.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7787 c92efa57-630b-4861-b058-cf58834340f0
calcolate the potential variations at all q-points in the
star of xq by using symmetry and written. The obtained
potential variations are written in real space and
in the cartesian basis (not in the modes basis as usual)
in the subdirectory outdir/_ph0/Rotated_DVSCF/ .
Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7776 c92efa57-630b-4861-b058-cf58834340f0
start_k (where they belong) and a separate file; in the phoon code they are
no longer stored into input_parameter (which must disappear from everywhere
except input-related routines).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7751 c92efa57-630b-4861-b058-cf58834340f0
with a different k-point grid than that used for the charge density.
This is equivalent to what was present in previous QE versions when pw.x
was run with the option calculation="phonon" and a number of k-points
different from that used for the charge density.
To use this option specify
nk1, nk2, nk3 with values differents from zero in the input file
of the ph.x
The variables k1, k2, k3 can also be used to shift the regular
grid from the origin.
An example of the ph.x input file is
Ph
&inputph
prefix='MgB2',
amass(1)= 10.811,
amass(2)= 24.305,
fildyn='dynq1',
fildvscf='dvscf_1',
outdir='./tmpdisp_nk/',
tr2_ph=1.0d-14,
trans=.true.,
epsil=.false.,
ldisp=.true.,
nq1=2,nq2=2,nq3=2,
nk1=16, <-------------------
nk2=16, <-------------------
nk3=12, <-------------------
k1=0,
k2=0,
k3=0,
&end
The defaults values for k1,k2,k3 and nk1, nk2, nk3 is zero.
The option works both with ldisp=.true. or with the calculation
for a fixed q.
See doc-def/INPUT_PH.def for details on the input file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7744 c92efa57-630b-4861-b058-cf58834340f0
marsamos