no global replicated matrix are now allocated inside cdiaghg
- real routine will follow soon
- note that the number of processors involved in diag.
is the largest square smaller or equal to nproc_pool
- it is possible to suggest a different number of processors in
the input with the parameter: ortho_para (like for cp)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4104 c92efa57-630b-4861-b058-cf58834340f0
- obscure printout of misc variables removed from allocate_wfc,
moved to less random places with hopefully less obscure meaning
- added printout of memory usage of main arrays
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4013 c92efa57-630b-4861-b058-cf58834340f0
LD used instead of MPIF90 in Makefiles for loading. Since LD is used
anyway in iotk, it makes sense to use it. In some cases it may be
useful to have distinct options for compiling and for loading.
Minor cleanup in some routines
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3976 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
correction to the total energy at the end of a self-consistency. An estimate of
the vacuum level is also calculated so that eigenvalues can be properly aligned.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3842 c92efa57-630b-4861-b058-cf58834340f0
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
angle1, angle2 and starting_magnetization are saved in the punch file.
The transformation of angle1 and angle2 to radiants is done in input.f90.
Clean_up of sum_band.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3765 c92efa57-630b-4861-b058-cf58834340f0
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
complaining about its absence, even if it was not actually needed.
Re-added for consistence, but diis modules are no longer compiled
nor loaded at all.
Axel: fix more single-precision constants
Variable-cell dynamics now stops when the maximum number of steps
(nstep) is exceeded
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3723 c92efa57-630b-4861-b058-cf58834340f0
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
for a single k-point without reading or writing anything is now available.
The functionality of c_bands should remain the same (please check).
Obsolete non-collinear DIIS diagonalization routines removed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3683 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
the data is read into input_parameters and copied to module pres_ai_mod,
like for all the other input variables. This allows a better separation
between reading and initialization phases, removes many dependencies upon
upon pres_ai_mod. Module pres_ai_mod moved to CPV where it belongs.
Makefiles and dependency files updated. UNTESTED: it may or may not work..
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3597 c92efa57-630b-4861-b058-cf58834340f0
- disable locales via use of LC_ALL=C in all shell scripts
(which will hopefully make sorted lists more consistent
between people running with different locales).
- remove redundant files from PW, NMR_new, VdW, VIB;
rename subroutines if their functionality is noI
unchanged from the original source it was taken from.
- corresponding updates to Makefiles and dependencies.
- whitespace cleanups (eleminate remaining tabs).
- a few more float->DBLE
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3596 c92efa57-630b-4861-b058-cf58834340f0
libcp.a respectively), used to load the executables. This removes
the need to specify all needed objects in many different makefiles.
Works with 95, ifort, xlf. Please let me know if there are problems
with more exotic or lousy compilers.
A few minor things fixed as well.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3428 c92efa57-630b-4861-b058-cf58834340f0
the code symmetrizes the atomic (and iif needed the cell) configuration
before stopping, so as to allow to restart from a symmetric configuration
if desired.
SdG
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3425 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
- io_pot removed, replaced by read_rho, write_rho. It looks like it is
working but more testing is needed
- Makeifles updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3072 c92efa57-630b-4861-b058-cf58834340f0
write_rho are in the same module io_rho_xml. These routines are now used in
pw_restart. Beware anomalous behaviours.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3068 c92efa57-630b-4861-b058-cf58834340f0
We need to think to a better way to estimate the memeory usage of a run.
- write lloc for UPF PP
- do not write rho and potential that are never read
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3054 c92efa57-630b-4861-b058-cf58834340f0
now work together with dispersion calculations. No need for N separate
calculations for each q. The example will come soon.
- misc el-phon cleanup, removal of old stuff
- misc cleanup
NOTA BENE: the phonon code badly needs a cleanup of the symmetry stuff!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2999 c92efa57-630b-4861-b058-cf58834340f0
- further changes to support image parallelization in CP
- bug fix in XML save file for wave functions / charge density / pools .
In siple case and combinations of procs and polls now it seem to work.
More testing is required
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2963 c92efa57-630b-4861-b058-cf58834340f0
In fft_scalar the convention for the sign of the transform
is now the most common one, and not the essl one. Comments
updated to reflect this and other changes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2820 c92efa57-630b-4861-b058-cf58834340f0
cavazzon