set_defaults_pw should no longer be useful, since all variables that
are used in a non-scf calculation should be properly initialized
elsewhere, while those that are not initialized are not used
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5160 c92efa57-630b-4861-b058-cf58834340f0
No real advantage yet, but this will allow some badly needed cleanup in
"setup" and later to disentangle pwscf from phonon. Removed unused variable
"starting_diag_threshold".
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5116 c92efa57-630b-4861-b058-cf58834340f0
Introduced four new input variables:
start_q, last_q Makes the phonon calculation for a subset of the q points.
From start_q to last_q.
start_irr, last_irr Makes the phonon calculation for a subset of the
irreducible representations.
Removed the input variable maxirr.
Starting k points now written in the punch file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5066 c92efa57-630b-4861-b058-cf58834340f0
different species (courtesy of Matteo Calandra and Christos Gougoussis)
2) nd_nmbr calculated with an easily extensible algorithm: now we can
easily calculate them for 2^31 processors ...
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is switched on is correctly reported, and the total energy
contais the electric field contribution.
Structural relaxations at fixed cell are possible.
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4632 c92efa57-630b-4861-b058-cf58834340f0
not depending on modules contained in PW, but only on
modules. This is useful for future modularization.
- The high level interfaces cft3 and cft3s has not
been changed yet. Please have a look of what
is implemented in CP (fft.f90 module) and let me know.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4579 c92efa57-630b-4861-b058-cf58834340f0
present but somewhat hidden. I hope that everything works as before
(matdyn doesn't work with spin-orbit or noncolinear case, but I think
it didn't already) but it is a good idea to check. The choice of a single
q-point in phonon via iq1,iq2,iq3 is presently disabled.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4484 c92efa57-630b-4861-b058-cf58834340f0
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
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
Now it works (i.e. it does something, as opposed to doing nothing)
with a more descriptive and less promising name: startingwfc='atomic+random'
Some cleanup of Berry phase and electric fields stuff - shouldn't change
anything. More descriptive message about surviving static dimensions.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4439 c92efa57-630b-4861-b058-cf58834340f0
PAW-related stuff extracted and put into the paw module; various checks
moved to more appropriate places; initialization of obsolete variables
lloc and lmax moved elsewhere; variable zp moved to uspp_param.
All PP-reading subroutines (too many) read zp, not zv; zv is set later.
Summary for pseudopotentials unified and purged of printout of
obsolete/unused/unset variables.
PW/readin.f90 renamed to something more suggestive of what it does
(PW/read_pseudo.f90). Module PW/upf_to_internal.f90 moved to Modules/,
routine upf2internal removed from CPV/read_pseudo.f90.
Harmless error in berry phase + a few bad formats in GIPAW fixed.
Dependencies and Makefiles updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3851 c92efa57-630b-4861-b058-cf58834340f0
(clean_pw). This was causing "already already deallocated" errors.
A third variable was not used at all and has been removed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3789 c92efa57-630b-4861-b058-cf58834340f0
- hubbard_max (used in allocate_nlpot, not initialized by post-processing
codes) set to 0 in module ldaU
- istep (wasn't set in scf case) set to 0 in module control_flags
(why does istep run from 0 up instead of 1 ???)
- r_m set to 0 in module noncolin (make_pointlist expects a value)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3613 c92efa57-630b-4861-b058-cf58834340f0
field. Now the projectors for the hermitean el. field operator
which depend on the wavefunctions,
are calculated just once and store on disk for every diagonalization
It permits much faster execution in particular for cg minimization.
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3607 c92efa57-630b-4861-b058-cf58834340f0
in analogy to evc.
Apparently swfcatom_nc was used but not allocated in noncollinear
calculations with LDA+U (not sure it was implemented, though)
There is still something I don't understand in wfcinit: the starting
wavefunctions needs to be set to 0 for n>npw at the end of the routine,
while it should be sufficient to clean them at the beginning. This might
be a sign that we are overwriting a zone that should not be overwritten.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3582 c92efa57-630b-4861-b058-cf58834340f0
reduce the memory usage to the very minimum. Implemented a more efficient scheme
to find all the points in each small box. The charge is rescaled to the correct
number of electrons unless the relative error is larger that 0.01% (in this case
an error message is issued suggesting to increase ecutrho). Added a sort of
Fourier filter to remove the features in the chrage density that are not
compatible with the chosen cut-off (this is used only with the small booxes).
Addded an aternative estimate of the total energy based on the
Harris-Weinert-Foulkes functional. The difference between the Kohn-Sham energy
and the HWF one provides an alternative estimate for the level of
self-consistency.
Added a few more clocks to monitor the efficiency of the small-boxes and the
time spent to calculate the Hatree potential and the Exchange-Correlation
potential (the latter can be pretty high).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3437 c92efa57-630b-4861-b058-cf58834340f0
I added some comments here and there and slightly modified the output,
removing the 'band sum' which seems to me of no interest to anybody,
leaving the various contributions whose sum adds up to the total energy.
The nfamous 'correction for metal' is labeled as ' "-TS" contribution ',
so making clear that there can be a relation with the free energy
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3422 c92efa57-630b-4861-b058-cf58834340f0
unless you add -DUSE_SPLINES to DFLAGS in your make.sys. Magnetic response
slightly improved by splines. By D. Ceresoli
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3394 c92efa57-630b-4861-b058-cf58834340f0
representation of the small group of k. k points on the border
of the Brillouin zone of systems with non symmorphic space groups
are not dealt with. Spin-orbit case included.
Find_mode_sym extended to all the q points, with the same limitations as
the bands.
(still experimental).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3330 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
Preprocessing flag -D__FFTMKL8 must be used (configure hasn't been
configured for this case). Whoever has access to MKL v.8 is invited
to try and to report if it works better than FFTW. Note from the author:
"it requires a minor bug correction in the MKL. It has been submitted
to Intel and will be integrated in their next release."
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3203 c92efa57-630b-4861-b058-cf58834340f0
states. This bug (introduced at the end of May 2005) was responsible for
somehow wrong results in the case of calculations with many k-points.
Cleanup of diagonalization thresholds: wg_set variable removed and btype array
is now set in sum_band.
Added a logical input variable (diago_full_acc) to decide if the empty states
(defined as states with occupation < 1%) have to be converged at full accuracy
or not. Defaul is .FALSE. (I am not sure this is the best choice, comments
appreciated).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3040 c92efa57-630b-4861-b058-cf58834340f0
giannozz