correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
NEB/ removed from makedeps.sh
plotrho: added possibility to have contour lines of various type
A few undefined variables defined (again)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@465 c92efa57-630b-4861-b058-cf58834340f0
- module filnam in pwcom moved to io_files module
- module units in pwcom moved to io_file
From now on, all file names and their unit and attributes (i.e. reclen)
should be defined in Modules/io_files.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@382 c92efa57-630b-4861-b058-cf58834340f0
- ^M removed from pseudo files
- wavefunctions arrais moved to module
wavefunctions_module, common to all codes
this is required to reduce duplicated subroutine
- new lapack subroutine, called from PWCOND,
added to lib/lapack.f lib/lapack_ibm.f
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@381 c92efa57-630b-4861-b058-cf58834340f0
is given as a,b,c,cos(ab),cos(ac),cos(bc) instead of celldm(:)
upftools/cpmd2upf.f90: wrong conversion due to Rydberg-Hartree mess
Minor cleanup. Band plotting may output data in xmgr-readable format
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@327 c92efa57-630b-4861-b058-cf58834340f0
contributed by Adriano Mosca Conte,
added to the repository.
The non collinear code has required
a new module "wavefunctions" containing
"psic" and "evc", that no longer belong
to pwcom.
use: cvs update -d
there's a new example (example13), that is not
yet complete, I'm waiting for the appropriate
pseudopotential from Adriano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@322 c92efa57-630b-4861-b058-cf58834340f0
Example for Berry phase updated (BEWARE: space needed between card and option
after last changes to input!!! K_POINT{automatic} => K_POINT {automatic} )
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@283 c92efa57-630b-4861-b058-cf58834340f0
symmetries are always applied in non-scf calculations
(with the exception of Berry-phase calculation):
use nosym=.true. to prevent generation of additional points
Example for STM added
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@274 c92efa57-630b-4861-b058-cf58834340f0
The unit cell can be given using crystallographic parameters a, b, c,
(all in A), cosab cosac, cosbc . Misc. cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@263 c92efa57-630b-4861-b058-cf58834340f0
Added the possibility to subtract the dipole field
for slab or molecule calculation.
(See PRB 59, 12 301 (1999) and PRB 63, 205426 (2001).)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@252 c92efa57-630b-4861-b058-cf58834340f0
and used by all codes,
as common latgen it has been used the one contained in CPV,
sice this version solve some problems related to left-handed cell
new common module ions_base with ionic basic variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@247 c92efa57-630b-4861-b058-cf58834340f0
Band extraction moved out of PP/pp.x, into PP/bands.x
Band plotting program (PP/plotband.f90) added
Misc corrections
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@244 c92efa57-630b-4861-b058-cf58834340f0
- ifdef __PARA removed from the main subroutine of PW, Gamma, D3, PP, PH
now startup is called both for serial and parallel codes.
- cfts_3 included in fft_scalar ( tested for __AIX )
- module pencils in serial executions is no more needed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@189 c92efa57-630b-4861-b058-cf58834340f0
Make.ibmsp modified to work without modifications for all codes
Misc minor changes. Initialization to zero added to regterg as well
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@179 c92efa57-630b-4861-b058-cf58834340f0
..... fixed by PG few minutes ago!
PW interfaced to Module/fft_scalar.f90 when __FFTW is defined.
Extensive tests of parallel and serial execution for all codes,
has been done on ALPHA system.
In pw_examples/example6 found a problem in parallel execution with 4 procs,
related to stdin (I've got an end of file on stdin), no problem
for the serial execution.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@176 c92efa57-630b-4861-b058-cf58834340f0
Calls to allocate_fft, ggen moved out of setup.f90
Minor change in mix_rho to reduce memory use
CPV: Exch_corr: gradr not deallocated in some cases
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@175 c92efa57-630b-4861-b058-cf58834340f0
cegterg, regterg: use GEMM instead of GEMV, do not require
any longer evc, et to be dimensioned nbndx (et is now
dimensioned (nbnd,nkstot)) - misc. cleanup
Il calcolo di (H-eS)*psi ('update') nella diagonalizzazione iterativa
prendeva un tempo esagerato. L'ho modificata in modo da usare prodotti
matrice-matrice su tutti gli psi invece che matrice-vettore su ogni
psi, se piu' di 1/4 dei vettori non e' a convergenza. La cosa e' fatta
a naso e richiede ulteriori di prove, ma mi sembra che apporti dei
miglioramenti.
In TODO ho messo una lista di cose da fare.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@145 c92efa57-630b-4861-b058-cf58834340f0
cella unitaria in chdens (utile solo per molecole isolate).
Introdotta la possibilita' di aggiungere un potenziale a forma di dente
di sega al potenziale degli ioni per simulare un campo elettrico
finito. (by J. Tobik)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@141 c92efa57-630b-4861-b058-cf58834340f0
Make.rules_cpp => Rules.cpp, Make.rules_nocpp => Rules.nocpp
lapack_mkl.f added, __MKL removed
Make.{fujutsu,sxcross}, compile error in restart.f90 (Guido)
electrons, punch_band, plot_bands: use the same format
for reading and writing eigenvalues
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@119 c92efa57-630b-4861-b058-cf58834340f0
(it was written in #state/ryd vs eV) .
PP/projwave.f90: pwojwfc.x writes on standard output projections
on atomic states in a "human-readable" format, it writes
atomic-projected dos on files with self-explanatory names
( such as 'prefix'.pdos_atm#1(Ni)_wfc#2(d) in example8 ).
A variable io_choice= {'standard' | 'files' | 'both'} in
the namelist specifies where output is written.
example8: generation of pdos added to the example.
example1-9: modified so that 'cd results' statement is
executed before 'rm -f $TMP_DIR' one ... Otherwise defining
the current directory as TMP_DIR would result in removal of
all files in the example directory.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@111 c92efa57-630b-4861-b058-cf58834340f0
Symmetrization of occupation matrix ns needed for LDA+U
calculations used incorrectly d2 matrices instead of their
transponse. Similar error corrected also in PP/projwave.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@97 c92efa57-630b-4861-b058-cf58834340f0
localized orbitals. Hubbard_l=0,1,2,3 are now possible.
It has been tested that calculations done for Hubbard_l=2
are reproduced. More testing on non-d material needed.
SdG + Gabriele Balducci
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@57 c92efa57-630b-4861-b058-cf58834340f0
sbraccia